diff options
Diffstat (limited to 'hacks/images/molecules')
38 files changed, 4642 insertions, 0 deletions
diff --git a/hacks/images/molecules/adenine.pdb b/hacks/images/molecules/adenine.pdb new file mode 100644 index 0000000..354056c --- /dev/null +++ b/hacks/images/molecules/adenine.pdb @@ -0,0 +1,37 @@ +HEADER Adenine: Vitamin B4; Purine base nucleotide +COMPND jb09aden +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Mon Sep 18 15:35:27 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.394 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.084 1.211 0.000 1.00 0.00 +HETATM 4 N 1 1.337 2.342 -0.002 1.00 0.00 +HETATM 5 C 1 -0.017 2.313 -0.003 1.00 0.00 +HETATM 6 N 1 -0.710 1.149 -0.001 1.00 0.00 +HETATM 7 N 1 -0.391 -1.291 0.006 1.00 0.00 +HETATM 8 C 1 0.731 -2.049 0.010 1.00 0.00 +HETATM 9 N 1 1.843 -1.276 0.007 1.00 0.00 +HETATM 10 N 1 3.485 1.257 0.004 1.00 0.00 +HETATM 11 H 1 -0.567 3.254 -0.004 1.00 0.00 +HETATM 12 H 1 -1.347 -1.630 0.010 1.00 0.00 +HETATM 13 H 1 0.738 -3.139 0.017 1.00 0.00 +HETATM 14 H 1 3.799 2.220 -0.037 1.00 0.00 +HETATM 15 H 1 3.839 0.818 0.847 1.00 0.00 +CONECT 1 2 2 6 7 +CONECT 2 1 1 3 9 +CONECT 3 2 4 4 10 +CONECT 4 3 3 5 +CONECT 5 4 6 6 11 +CONECT 6 1 5 5 +CONECT 7 1 8 12 +CONECT 8 7 9 9 13 +CONECT 9 2 8 8 +CONECT 10 3 14 15 +CONECT 11 5 +CONECT 12 7 +CONECT 13 8 +CONECT 14 10 +CONECT 15 10 +MASTER 0 0 0 0 0 0 0 0 15 0 15 0 +END diff --git a/hacks/images/molecules/adrenochrome.pdb b/hacks/images/molecules/adrenochrome.pdb new file mode 100644 index 0000000..c4cbef2 --- /dev/null +++ b/hacks/images/molecules/adrenochrome.pdb @@ -0,0 +1,55 @@ +HEADER Adrenochrome: a nerve cell transmission inhibitor, and hallucinogen +COMPND adrenochrome +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Aug 29 08:56:34 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.056 1.235 0.000 1.00 0.00 +HETATM 4 C 1 1.351 2.436 -0.011 1.00 0.00 +HETATM 5 C 1 -0.047 2.437 -0.027 1.00 0.00 +HETATM 6 C 1 -0.714 1.206 -0.013 1.00 0.00 +HETATM 7 O 1 -0.597 -1.046 -0.002 1.00 0.00 +HETATM 8 O 1 -1.918 1.181 -0.023 1.00 0.00 +HETATM 9 N 1 2.243 3.571 -0.065 1.00 0.00 +HETATM 10 C 1 1.825 4.648 0.846 1.00 0.00 +HETATM 11 C 1 3.553 3.011 0.321 1.00 0.00 +HETATM 12 C 1 3.538 1.506 -0.050 1.00 0.00 +HETATM 13 H 1 4.088 0.906 0.675 1.00 0.00 +HETATM 14 O 1 4.023 1.295 -1.381 1.00 0.00 +HETATM 15 H 1 1.962 -0.934 -0.006 1.00 0.00 +HETATM 16 H 1 -0.608 3.370 -0.059 1.00 0.00 +HETATM 17 H 1 1.674 4.250 1.849 1.00 0.00 +HETATM 18 H 1 0.895 5.089 0.489 1.00 0.00 +HETATM 19 H 1 2.596 5.418 0.873 1.00 0.00 +HETATM 20 H 1 3.683 3.101 1.400 1.00 0.00 +HETATM 21 H 1 4.364 3.531 -0.190 1.00 0.00 +HETATM 22 H 1 4.963 1.501 -1.423 1.00 0.00 +CONECT 1 2 6 7 +CONECT 1 7 +CONECT 2 1 3 15 +CONECT 2 3 +CONECT 3 2 4 12 +CONECT 4 3 5 9 +CONECT 4 5 +CONECT 5 4 6 16 +CONECT 6 1 5 8 +CONECT 6 8 +CONECT 7 1 +CONECT 8 6 +CONECT 9 4 10 11 +CONECT 10 9 17 18 19 +CONECT 11 9 12 20 21 +CONECT 12 3 11 13 14 +CONECT 13 12 +CONECT 14 12 22 +CONECT 15 2 +CONECT 16 5 +CONECT 17 10 +CONECT 18 10 +CONECT 19 10 +CONECT 20 11 +CONECT 21 11 +CONECT 22 14 +MASTER 0 0 0 0 0 0 0 0 22 0 22 0 +END diff --git a/hacks/images/molecules/bucky.pdb b/hacks/images/molecules/bucky.pdb new file mode 100644 index 0000000..30f5b1f --- /dev/null +++ b/hacks/images/molecules/bucky.pdb @@ -0,0 +1,156 @@ +HEADER Buckminsterfullerine: Bucky Ball +COMPND bucky +AUTHOR +GENERATED BY SYMAPPS 1.0 +ATOM 1 C 0.994 0.523 -3.137 +ATOM 2 C 0.418 -0.689 -3.232 +ATOM 3 C 1.239 -1.587 -2.654 +ATOM 4 C 2.172 0.376 -2.500 +ATOM 5 C 2.323 -0.928 -2.202 +ATOM 6 C 1.297 -2.968 -0.779 +ATOM 7 C 0.727 -2.610 -1.946 +ATOM 8 C -0.608 -2.733 -1.813 +ATOM 9 C -0.863 -3.172 -0.565 +ATOM 10 C 0.315 -3.321 0.074 +ATOM 11 C -1.429 -1.836 -2.393 +ATOM 12 C -0.916 -0.814 -3.106 +ATOM 13 C -1.675 0.277 -2.878 +ATOM 14 C -2.657 -0.070 -2.024 +ATOM 15 C -2.506 -1.376 -1.724 +ATOM 16 C -1.096 1.488 -2.779 +ATOM 17 C 0.239 1.614 -2.915 +ATOM 18 C 0.658 2.557 -2.049 +ATOM 19 C -0.417 3.018 -1.381 +ATOM 20 C -1.503 2.359 -1.834 +ATOM 21 C 1.833 2.405 -1.409 +ATOM 22 C 2.596 1.319 -1.640 +ATOM 23 C 3.167 0.957 -0.474 +ATOM 24 C 2.760 1.823 0.475 +ATOM 25 C 1.935 2.717 -0.104 +ATOM 26 C 3.314 -0.348 -0.175 +ATOM 27 C 2.899 -1.293 -1.041 +ATOM 28 C 2.384 -2.314 -0.328 +ATOM 29 C 2.486 -2.003 0.979 +ATOM 30 C 3.063 -0.788 1.074 +ATOM 31 C -2.321 0.938 2.198 +ATOM 32 C -1.237 1.597 2.651 +ATOM 33 C -0.417 0.699 3.231 +ATOM 34 C -2.170 -0.366 2.497 +ATOM 35 C -0.993 -0.514 3.135 +ATOM 36 C 1.671 -0.268 2.871 +ATOM 37 C 0.916 0.824 3.104 +ATOM 38 C 1.430 1.846 2.390 +ATOM 39 C 2.506 1.386 1.722 +ATOM 40 C 2.653 0.079 2.018 +ATOM 41 C 0.609 2.745 1.813 +ATOM 42 C -0.727 2.622 1.945 +ATOM 43 C -1.298 2.984 0.779 +ATOM 44 C -0.315 3.332 -0.075 +ATOM 45 C 0.863 3.183 0.564 +ATOM 46 C -2.378 2.321 0.325 +ATOM 47 C -2.896 1.302 1.038 +ATOM 48 C -3.315 0.358 0.172 +ATOM 49 C -3.062 0.797 -1.076 +ATOM 50 C -2.485 2.012 -0.982 +ATOM 51 C -3.159 -0.945 0.470 +ATOM 52 C -2.593 -1.310 1.637 +ATOM 53 C -1.837 -2.402 1.409 +ATOM 54 C -1.939 -2.714 0.103 +ATOM 55 C -2.759 -1.815 -0.477 +ATOM 56 C -0.658 -2.546 2.045 +ATOM 57 C -0.238 -1.605 2.914 +ATOM 58 C 1.097 -1.482 2.780 +ATOM 59 C 1.503 -2.349 1.832 +ATOM 60 C 0.418 -3.010 1.379 +CONECT 21 25 +CONECT 26 27 +CONECT 2 3 +CONECT 1 4 +CONECT 7 8 +CONECT 8 9 +CONECT 9 10 +CONECT 27 28 +CONECT 28 29 +CONECT 29 30 +CONECT 26 30 +CONECT 6 10 +CONECT 11 12 +CONECT 3 7 +CONECT 8 11 +CONECT 3 5 +CONECT 1 17 +CONECT 5 27 +CONECT 12 13 +CONECT 13 14 +CONECT 14 15 +CONECT 11 15 +CONECT 16 17 +CONECT 6 28 +CONECT 4 5 +CONECT 18 21 +CONECT 1 2 +CONECT 4 22 +CONECT 17 18 +CONECT 18 19 +CONECT 19 20 +CONECT 16 20 +CONECT 21 22 +CONECT 23 26 +CONECT 6 7 +CONECT 2 12 +CONECT 13 16 +CONECT 22 23 +CONECT 23 24 +CONECT 24 25 +CONECT 36 40 +CONECT 41 42 +CONECT 33 37 +CONECT 38 41 +CONECT 33 35 +CONECT 31 47 +CONECT 35 57 +CONECT 42 43 +CONECT 43 44 +CONECT 44 45 +CONECT 41 45 +CONECT 46 47 +CONECT 36 58 +CONECT 34 35 +CONECT 48 51 +CONECT 31 32 +CONECT 34 52 +CONECT 47 48 +CONECT 48 49 +CONECT 49 50 +CONECT 46 50 +CONECT 51 52 +CONECT 53 56 +CONECT 36 37 +CONECT 32 42 +CONECT 43 46 +CONECT 52 53 +CONECT 53 54 +CONECT 54 55 +CONECT 51 55 +CONECT 56 57 +CONECT 32 33 +CONECT 31 34 +CONECT 37 38 +CONECT 38 39 +CONECT 39 40 +CONECT 57 58 +CONECT 58 59 +CONECT 59 60 +CONECT 56 60 +CONECT 10 60 +CONECT 29 59 +CONECT 30 40 +CONECT 24 39 +CONECT 9 54 +CONECT 15 55 +CONECT 14 49 +CONECT 20 50 +CONECT 19 44 +CONECT 25 45 +MASTER 0 0 0 0 0 0 0 0 60 0 0 0 +END diff --git a/hacks/images/molecules/caffeine.pdb b/hacks/images/molecules/caffeine.pdb new file mode 100644 index 0000000..830e75e --- /dev/null +++ b/hacks/images/molecules/caffeine.pdb @@ -0,0 +1,54 @@ +HEADER Caffeine: Trimethylxanthine; a cardiac stimulant and diuretic +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 29 14:53:27 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.392 0.000 0.000 1.00 0.00 +HETATM 3 N 1 2.076 1.164 0.000 1.00 0.00 +HETATM 4 C 1 1.373 2.321 -0.003 1.00 0.00 +HETATM 5 O 1 1.978 3.365 -0.017 1.00 0.00 +HETATM 6 N 1 0.017 2.344 0.003 1.00 0.00 +HETATM 7 C 1 -0.710 1.202 0.002 1.00 0.00 +HETATM 8 O 1 -1.915 1.218 -0.006 1.00 0.00 +HETATM 9 N 1 -0.404 -1.287 -0.019 1.00 0.00 +HETATM 10 N 1 1.830 -1.279 -0.020 1.00 0.00 +HETATM 11 C 1 0.715 -2.048 -0.031 1.00 0.00 +HETATM 12 C 1 -1.795 -1.761 -0.044 1.00 0.00 +HETATM 13 C 1 3.546 1.178 -0.016 1.00 0.00 +HETATM 14 C 1 -0.690 3.634 -0.013 1.00 0.00 +HETATM 15 H 1 0.720 -3.138 -0.055 1.00 0.00 +HETATM 16 H 1 -1.813 -2.850 -0.090 1.00 0.00 +HETATM 17 H 1 -2.307 -1.428 0.860 1.00 0.00 +HETATM 18 H 1 -2.302 -1.352 -0.918 1.00 0.00 +HETATM 19 H 1 3.894 1.455 -1.011 1.00 0.00 +HETATM 20 H 1 3.929 0.190 0.239 1.00 0.00 +HETATM 21 H 1 3.911 1.904 0.710 1.00 0.00 +HETATM 22 H 1 -1.557 3.583 0.645 1.00 0.00 +HETATM 23 H 1 -0.027 4.428 0.329 1.00 0.00 +HETATM 24 H 1 -1.020 3.851 -1.029 1.00 0.00 +CONECT 1 2 2 7 9 +CONECT 2 1 1 3 10 +CONECT 3 2 4 13 +CONECT 4 3 5 5 6 +CONECT 5 4 4 +CONECT 6 4 7 14 +CONECT 7 1 6 8 8 +CONECT 8 7 7 +CONECT 9 1 11 12 +CONECT 10 2 11 11 +CONECT 11 9 10 10 15 +CONECT 12 9 16 17 18 +CONECT 13 3 19 20 21 +CONECT 14 6 22 23 24 +CONECT 15 11 +CONECT 16 12 +CONECT 17 12 +CONECT 18 12 +CONECT 19 13 +CONECT 20 13 +CONECT 21 13 +CONECT 22 14 +CONECT 23 14 +CONECT 24 14 +MASTER 0 0 0 0 0 0 0 0 24 0 24 0 +END diff --git a/hacks/images/molecules/capsaicin.pdb b/hacks/images/molecules/capsaicin.pdb new file mode 100644 index 0000000..fb88f09 --- /dev/null +++ b/hacks/images/molecules/capsaicin.pdb @@ -0,0 +1,49 @@ +HEADER Capsaicin: 8-methyl-N-vanillyl-6-nonenamide; Pepper; a mucous membrane irritant +AUTHOR Marvin +REVDAT 1 05-MAY-09 0 +HETATM 1 C UNK 0 3.607 -1.127 0.361 0.00 0.00 C+0 +HETATM 2 C UNK 0 4.334 0.075 0.158 0.00 0.00 C+0 +HETATM 3 C UNK 0 3.650 1.279 -0.101 0.00 0.00 C+0 +HETATM 4 C UNK 0 2.246 1.299 -0.172 0.00 0.00 C+0 +HETATM 5 C UNK 0 1.494 0.118 0.015 0.00 0.00 C+0 +HETATM 6 C UNK 0 2.190 -1.085 0.285 0.00 0.00 C+0 +HETATM 7 O UNK 0 4.263 -2.208 0.588 0.00 0.00 O+0 +HETATM 8 O UNK 0 5.598 0.109 0.186 0.00 0.00 O+0 +HETATM 9 C UNK 0 3.863 -3.458 0.839 0.00 0.00 C+0 +HETATM 10 C UNK 0 0.011 0.136 -0.126 0.00 0.00 C+0 +HETATM 11 N UNK 0 -0.660 -0.367 0.987 0.00 0.00 N+0 +HETATM 12 C UNK 0 -2.024 -0.105 1.237 0.00 0.00 C+0 +HETATM 13 C UNK 0 -2.604 -0.886 2.327 0.00 0.00 C+0 +HETATM 14 O UNK 0 -2.896 0.656 0.691 0.00 0.00 O+0 +HETATM 15 C UNK 0 -3.159 -0.033 3.504 0.00 0.00 C+0 +HETATM 16 C UNK 0 -3.849 -0.911 4.584 0.00 0.00 C+0 +HETATM 17 C UNK 0 -4.419 -0.081 5.764 0.00 0.00 C+0 +HETATM 18 C UNK 0 -5.132 -0.923 6.711 0.00 0.00 C+0 +HETATM 19 C UNK 0 -4.516 -1.628 7.675 0.00 0.00 C+0 +HETATM 20 C UNK 0 -5.206 -2.525 8.600 0.00 0.00 C+0 +HETATM 21 C UNK 0 -4.662 -3.972 8.454 0.00 0.00 C+0 +HETATM 22 C UNK 0 -5.081 -2.006 10.057 0.00 0.00 C+0 +CONECT 1 2 6 7 +CONECT 2 1 3 8 +CONECT 3 2 4 +CONECT 4 3 5 +CONECT 5 4 6 10 +CONECT 6 5 1 +CONECT 7 1 9 +CONECT 8 2 +CONECT 9 7 +CONECT 10 5 11 +CONECT 11 10 12 +CONECT 12 11 13 14 +CONECT 13 12 15 +CONECT 14 12 +CONECT 15 13 16 +CONECT 16 15 17 +CONECT 17 16 18 +CONECT 18 17 19 +CONECT 19 18 20 +CONECT 20 19 21 22 +CONECT 21 20 +CONECT 22 20 +MASTER 0 0 0 0 0 0 0 0 22 0 44 0 +END diff --git a/hacks/images/molecules/chlordecone.pdb b/hacks/images/molecules/chlordecone.pdb new file mode 100644 index 0000000..c49e754 --- /dev/null +++ b/hacks/images/molecules/chlordecone.pdb @@ -0,0 +1,49 @@ +HEADER Chlordecone: Kepone, an insecticide and fungicide +COMPND al1113 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Aug 29 17:54:52 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 O 1 1.206 0.000 0.000 1.00 0.00 +HETATM 3 C 1 -0.741 1.303 0.000 1.00 0.00 +HETATM 4 C 1 -0.875 1.738 -1.482 1.00 0.00 +HETATM 5 C 1 -0.879 0.377 -2.249 1.00 0.00 +HETATM 6 C 1 -0.745 -0.666 -1.117 1.00 0.00 +HETATM 7 C 1 -2.247 0.958 -0.112 1.00 0.00 +HETATM 8 C 1 -2.380 1.999 -1.247 1.00 0.00 +HETATM 9 C 1 -2.237 -0.385 -0.887 1.00 0.00 +HETATM 10 C 1 -2.379 0.045 -2.350 1.00 0.00 +HETATM 11 C 1 -3.162 1.358 -2.394 1.00 0.00 +HETATM 12 Cl 1 0.142 3.061 -2.080 1.00 0.00 +HETATM 13 Cl 1 -0.299 2.574 1.159 1.00 0.00 +HETATM 14 Cl 1 -2.803 3.653 -0.734 1.00 0.00 +HETATM 15 Cl 1 -3.272 1.132 1.330 1.00 0.00 +HETATM 16 Cl 1 -3.275 -1.723 -0.285 1.00 0.00 +HETATM 17 Cl 1 -4.883 1.128 -1.986 1.00 0.00 +HETATM 18 Cl 1 -2.936 2.229 -3.931 1.00 0.00 +HETATM 19 Cl 1 -2.805 -1.246 -3.509 1.00 0.00 +HETATM 20 Cl 1 0.141 0.211 -3.696 1.00 0.00 +HETATM 21 Cl 1 -0.301 -2.317 -1.612 1.00 0.00 +CONECT 1 2 2 3 6 +CONECT 2 1 1 +CONECT 3 1 4 7 13 +CONECT 4 3 5 8 12 +CONECT 5 4 6 10 20 +CONECT 6 1 5 9 21 +CONECT 7 3 8 9 15 +CONECT 8 4 7 11 14 +CONECT 9 6 7 10 16 +CONECT 10 5 9 11 19 +CONECT 11 8 10 17 18 +CONECT 12 4 +CONECT 13 3 +CONECT 14 8 +CONECT 15 7 +CONECT 16 9 +CONECT 17 11 +CONECT 18 11 +CONECT 19 10 +CONECT 20 5 +CONECT 21 6 +MASTER 0 0 0 0 0 0 0 0 21 0 21 0 +END diff --git a/hacks/images/molecules/cocaine.pdb b/hacks/images/molecules/cocaine.pdb new file mode 100644 index 0000000..30c826f --- /dev/null +++ b/hacks/images/molecules/cocaine.pdb @@ -0,0 +1,93 @@ +HEADER Cocaine: Carboxylicacid methyl ester, an anesthetic +COMPND al3078 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.099 1.211 0.000 1.00 0.00 +HETATM 4 C 1 1.400 2.423 -0.002 1.00 0.00 +HETATM 5 C 1 0.001 2.423 -0.007 1.00 0.00 +HETATM 6 C 1 -0.700 1.213 -0.005 1.00 0.00 +HETATM 7 C 1 -2.156 1.218 -0.022 1.00 0.00 +HETATM 8 O 1 -2.759 0.175 -0.044 1.00 0.00 +HETATM 9 O 1 -2.806 2.379 -0.075 1.00 0.00 +HETATM 10 C 1 -4.168 2.239 0.272 1.00 0.00 +HETATM 11 C 1 -4.872 3.590 0.031 1.00 0.00 +HETATM 12 C 1 -4.061 4.678 0.674 1.00 0.00 +HETATM 13 O 1 -4.560 5.346 1.542 1.00 0.00 +HETATM 14 O 1 -2.741 4.690 0.497 1.00 0.00 +HETATM 15 C 1 -2.091 5.352 1.560 1.00 0.00 +HETATM 16 C 1 -6.281 3.587 0.659 1.00 0.00 +HETATM 17 N 1 -6.101 3.424 2.109 1.00 0.00 +HETATM 18 C 1 -7.084 2.348 0.212 1.00 0.00 +HETATM 19 C 1 -6.737 1.277 1.267 1.00 0.00 +HETATM 20 C 1 -5.765 1.998 2.226 1.00 0.00 +HETATM 21 C 1 -4.304 1.831 1.755 1.00 0.00 +HETATM 22 C 1 -7.322 3.768 2.857 1.00 0.00 +HETATM 23 H 1 -0.544 -0.944 -0.002 1.00 0.00 +HETATM 24 H 1 1.944 -0.944 0.000 1.00 0.00 +HETATM 25 H 1 3.189 1.211 0.001 1.00 0.00 +HETATM 26 H 1 1.945 3.367 -0.004 1.00 0.00 +HETATM 27 H 1 -0.544 3.368 -0.019 1.00 0.00 +HETATM 28 H 1 -4.624 1.481 -0.363 1.00 0.00 +HETATM 29 H 1 -4.942 3.777 -1.041 1.00 0.00 +HETATM 30 H 1 -2.425 6.389 1.609 1.00 0.00 +HETATM 31 H 1 -2.320 4.851 2.501 1.00 0.00 +HETATM 32 H 1 -1.014 5.330 1.395 1.00 0.00 +HETATM 33 H 1 -6.802 4.513 0.416 1.00 0.00 +HETATM 34 H 1 -6.806 2.035 -0.795 1.00 0.00 +HETATM 35 H 1 -8.152 2.564 0.250 1.00 0.00 +HETATM 36 H 1 -6.275 0.397 0.819 1.00 0.00 +HETATM 37 H 1 -7.641 0.988 1.803 1.00 0.00 +HETATM 38 H 1 -5.872 1.638 3.249 1.00 0.00 +HETATM 39 H 1 -3.995 0.793 1.881 1.00 0.00 +HETATM 40 H 1 -3.664 2.470 2.364 1.00 0.00 +HETATM 41 H 1 -8.166 3.167 2.523 1.00 0.00 +HETATM 42 H 1 -7.551 4.823 2.706 1.00 0.00 +HETATM 43 H 1 -7.155 3.591 3.920 1.00 0.00 +CONECT 1 2 2 6 23 +CONECT 2 1 1 3 24 +CONECT 3 2 4 4 25 +CONECT 4 3 3 5 26 +CONECT 5 4 6 6 27 +CONECT 6 1 5 5 7 +CONECT 7 6 8 8 9 +CONECT 8 7 7 +CONECT 9 7 10 +CONECT 10 9 11 21 28 +CONECT 11 10 12 16 29 +CONECT 12 11 13 13 14 +CONECT 13 12 12 +CONECT 14 12 15 +CONECT 15 14 30 31 32 +CONECT 16 11 17 18 33 +CONECT 17 16 20 22 +CONECT 18 16 19 34 35 +CONECT 19 18 20 36 37 +CONECT 20 17 19 21 38 +CONECT 21 10 20 39 40 +CONECT 22 17 41 42 43 +CONECT 23 1 +CONECT 24 2 +CONECT 25 3 +CONECT 26 4 +CONECT 27 5 +CONECT 28 10 +CONECT 29 11 +CONECT 30 15 +CONECT 31 15 +CONECT 32 15 +CONECT 33 16 +CONECT 34 18 +CONECT 35 18 +CONECT 36 19 +CONECT 37 19 +CONECT 38 20 +CONECT 39 21 +CONECT 40 21 +CONECT 41 22 +CONECT 42 22 +CONECT 43 22 +MASTER 0 0 0 0 0 0 0 0 43 0 43 0 +END diff --git a/hacks/images/molecules/codeine.pdb b/hacks/images/molecules/codeine.pdb new file mode 100644 index 0000000..36a79fa --- /dev/null +++ b/hacks/images/molecules/codeine.pdb @@ -0,0 +1,93 @@ +HEADER Methylmorphine: Codeine, a cough reflex inhibitor +COMPND al3083 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.107 1.211 0.000 1.00 0.00 +HETATM 4 C 1 1.445 2.445 -0.038 1.00 0.00 +HETATM 5 C 1 0.048 2.457 0.012 1.00 0.00 +HETATM 6 C 1 -0.629 1.242 0.047 1.00 0.00 +HETATM 7 C 1 -2.076 1.497 -0.256 1.00 0.00 +HETATM 8 C 1 -2.718 0.335 -1.023 1.00 0.00 +HETATM 9 C 1 -2.362 -0.955 -0.251 1.00 0.00 +HETATM 10 C 1 -0.830 -1.234 -0.281 1.00 0.00 +HETATM 11 C 1 -1.864 2.827 -1.015 1.00 0.00 +HETATM 12 C 1 -2.785 1.642 1.099 1.00 0.00 +HETATM 13 C 1 -2.549 0.335 1.888 1.00 0.00 +HETATM 14 N 1 -2.944 -0.846 1.100 1.00 0.00 +HETATM 15 C 1 -2.815 -2.080 1.892 1.00 0.00 +HETATM 16 H 1 -3.800 0.464 -1.011 1.00 0.00 +HETATM 17 C 1 -2.286 0.268 -2.470 1.00 0.00 +HETATM 18 C 1 -2.002 1.392 -3.142 1.00 0.00 +HETATM 19 C 1 -1.354 2.572 -2.453 1.00 0.00 +HETATM 20 H 1 -2.774 3.428 -1.022 1.00 0.00 +HETATM 21 O 1 -0.789 3.474 -0.352 1.00 0.00 +HETATM 22 H 1 -1.514 3.472 -3.047 1.00 0.00 +HETATM 23 O 1 0.051 2.305 -2.404 1.00 0.00 +HETATM 24 O 1 2.148 3.606 -0.170 1.00 0.00 +HETATM 25 H 1 1.942 -0.944 -0.064 1.00 0.00 +HETATM 26 H 1 3.196 1.191 -0.044 1.00 0.00 +HETATM 27 H 1 -2.856 -1.789 -0.750 1.00 0.00 +HETATM 28 H 1 -0.570 -1.581 -1.281 1.00 0.00 +HETATM 29 H 1 -0.575 -2.018 0.429 1.00 0.00 +HETATM 30 H 1 -3.852 1.800 0.945 1.00 0.00 +HETATM 31 H 1 -2.368 2.484 1.653 1.00 0.00 +HETATM 32 H 1 -3.143 0.370 2.801 1.00 0.00 +HETATM 33 H 1 -1.498 0.252 2.165 1.00 0.00 +HETATM 34 H 1 -3.495 -2.034 2.743 1.00 0.00 +HETATM 35 H 1 -1.796 -2.189 2.261 1.00 0.00 +HETATM 36 H 1 -3.075 -2.943 1.279 1.00 0.00 +HETATM 37 H 1 -2.526 -0.630 -3.039 1.00 0.00 +HETATM 38 H 1 -1.938 1.338 -4.229 1.00 0.00 +HETATM 39 H 1 0.396 2.184 -3.295 1.00 0.00 +HETATM 40 C 1 2.068 4.090 -1.493 1.00 0.00 +HETATM 41 H 1 2.413 3.325 -2.189 1.00 0.00 +HETATM 42 H 1 1.038 4.360 -1.728 1.00 0.00 +HETATM 43 H 1 2.699 4.974 -1.590 1.00 0.00 +CONECT 1 2 2 6 10 +CONECT 2 1 1 3 25 +CONECT 3 2 4 4 26 +CONECT 4 3 3 5 24 +CONECT 5 4 6 6 21 +CONECT 6 1 5 5 7 +CONECT 7 6 8 11 12 +CONECT 8 7 9 16 17 +CONECT 9 8 10 14 27 +CONECT 10 1 9 28 29 +CONECT 11 7 19 20 21 +CONECT 12 7 13 30 31 +CONECT 13 12 14 32 33 +CONECT 14 9 13 15 +CONECT 15 14 34 35 36 +CONECT 16 8 +CONECT 17 8 18 18 37 +CONECT 18 17 17 19 38 +CONECT 19 11 18 22 23 +CONECT 20 11 +CONECT 21 5 11 +CONECT 22 19 +CONECT 23 19 39 +CONECT 24 4 40 +CONECT 25 2 +CONECT 26 3 +CONECT 27 9 +CONECT 28 10 +CONECT 29 10 +CONECT 30 12 +CONECT 31 12 +CONECT 32 13 +CONECT 33 13 +CONECT 34 15 +CONECT 35 15 +CONECT 36 15 +CONECT 37 17 +CONECT 38 18 +CONECT 39 23 +CONECT 40 24 41 42 43 +CONECT 41 40 +CONECT 42 40 +CONECT 43 40 +MASTER 0 0 0 0 0 0 0 0 43 0 43 0 +END diff --git a/hacks/images/molecules/cyclohexane.pdb b/hacks/images/molecules/cyclohexane.pdb new file mode 100644 index 0000000..db7b5f0 --- /dev/null +++ b/hacks/images/molecules/cyclohexane.pdb @@ -0,0 +1,151 @@ +HEADER Cyclohexane: 1,2,3,4,5,6-hexaisopropylcyclohexane +COMPND al3063 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Sun Sep 3 10:20:00 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.565 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.185 1.436 0.000 1.00 0.00 +HETATM 4 C 1 1.565 2.409 1.058 1.00 0.00 +HETATM 5 C 1 0.011 2.333 1.199 1.00 0.00 +HETATM 6 C 1 -0.636 0.914 1.102 1.00 0.00 +HETATM 7 C 1 2.238 -0.920 1.062 1.00 0.00 +HETATM 8 C 1 3.676 -1.279 0.632 1.00 0.00 +HETATM 9 C 1 1.540 -2.282 1.218 1.00 0.00 +HETATM 10 C 1 2.217 2.309 2.471 1.00 0.00 +HETATM 11 C 1 1.987 3.605 3.278 1.00 0.00 +HETATM 12 C 1 3.745 2.126 2.455 1.00 0.00 +HETATM 13 C 1 -0.726 0.166 2.473 1.00 0.00 +HETATM 14 C 1 -1.806 -0.942 2.413 1.00 0.00 +HETATM 15 C 1 -1.162 1.048 3.662 1.00 0.00 +HETATM 16 C 1 -0.814 3.472 0.513 1.00 0.00 +HETATM 17 C 1 -0.477 3.821 -0.947 1.00 0.00 +HETATM 18 C 1 -0.663 4.782 1.320 1.00 0.00 +HETATM 19 C 1 -0.573 0.185 -1.439 1.00 0.00 +HETATM 20 C 1 -2.077 0.514 -1.474 1.00 0.00 +HETATM 21 C 1 -0.420 -1.124 -2.240 1.00 0.00 +HETATM 22 C 1 2.365 2.070 -1.423 1.00 0.00 +HETATM 23 C 1 3.380 3.248 -1.378 1.00 0.00 +HETATM 24 C 1 2.947 1.067 -2.454 1.00 0.00 +HETATM 25 H 1 -0.308 -1.011 0.219 1.00 0.00 +HETATM 26 H 1 1.866 -0.481 -0.919 1.00 0.00 +HETATM 27 H 1 3.219 1.312 0.276 1.00 0.00 +HETATM 28 H 1 1.800 3.418 0.741 1.00 0.00 +HETATM 29 H 1 -0.171 2.602 2.221 1.00 0.00 +HETATM 30 H 1 -1.683 1.071 0.864 1.00 0.00 +HETATM 31 H 1 2.274 -0.432 2.031 1.00 0.00 +HETATM 32 H 1 4.296 -0.395 0.523 1.00 0.00 +HETATM 33 H 1 3.659 -1.819 -0.314 1.00 0.00 +HETATM 34 H 1 4.129 -1.913 1.395 1.00 0.00 +HETATM 35 H 1 1.366 -2.731 0.241 1.00 0.00 +HETATM 36 H 1 0.598 -2.162 1.743 1.00 0.00 +HETATM 37 H 1 2.167 -2.946 1.814 1.00 0.00 +HETATM 38 H 1 1.784 1.476 3.021 1.00 0.00 +HETATM 39 H 1 0.931 3.795 3.446 1.00 0.00 +HETATM 40 H 1 2.426 4.454 2.754 1.00 0.00 +HETATM 41 H 1 2.462 3.505 4.254 1.00 0.00 +HETATM 42 H 1 4.206 2.819 1.750 1.00 0.00 +HETATM 43 H 1 3.992 1.100 2.194 1.00 0.00 +HETATM 44 H 1 4.144 2.311 3.452 1.00 0.00 +HETATM 45 H 1 0.232 -0.273 2.732 1.00 0.00 +HETATM 46 H 1 -1.609 -1.663 1.627 1.00 0.00 +HETATM 47 H 1 -2.784 -0.492 2.238 1.00 0.00 +HETATM 48 H 1 -1.828 -1.479 3.361 1.00 0.00 +HETATM 49 H 1 -1.986 1.697 3.365 1.00 0.00 +HETATM 50 H 1 -0.323 1.642 4.019 1.00 0.00 +HETATM 51 H 1 -1.487 0.415 4.488 1.00 0.00 +HETATM 52 H 1 -1.870 3.206 0.555 1.00 0.00 +HETATM 53 H 1 -0.618 2.957 -1.586 1.00 0.00 +HETATM 54 H 1 0.544 4.192 -1.014 1.00 0.00 +HETATM 55 H 1 -1.151 4.606 -1.289 1.00 0.00 +HETATM 56 H 1 0.380 5.094 1.338 1.00 0.00 +HETATM 57 H 1 -1.015 4.632 2.341 1.00 0.00 +HETATM 58 H 1 -1.262 5.567 0.860 1.00 0.00 +HETATM 59 H 1 -0.035 0.957 -1.972 1.00 0.00 +HETATM 60 H 1 -2.246 1.523 -1.106 1.00 0.00 +HETATM 61 H 1 -2.630 -0.201 -0.864 1.00 0.00 +HETATM 62 H 1 -2.439 0.465 -2.501 1.00 0.00 +HETATM 63 H 1 -0.991 -1.924 -1.768 1.00 0.00 +HETATM 64 H 1 0.625 -1.418 -2.300 1.00 0.00 +HETATM 65 H 1 -0.791 -0.971 -3.254 1.00 0.00 +HETATM 66 H 1 1.430 2.438 -1.818 1.00 0.00 +HETATM 67 H 1 4.327 2.902 -0.962 1.00 0.00 +HETATM 68 H 1 3.011 4.079 -0.782 1.00 0.00 +HETATM 69 H 1 3.557 3.619 -2.388 1.00 0.00 +HETATM 70 H 1 2.183 0.367 -2.790 1.00 0.00 +HETATM 71 H 1 3.780 0.521 -2.010 1.00 0.00 +HETATM 72 H 1 3.306 1.606 -3.330 1.00 0.00 +CONECT 1 2 6 19 25 +CONECT 2 1 3 7 26 +CONECT 3 2 4 22 27 +CONECT 4 3 5 10 28 +CONECT 5 4 6 16 29 +CONECT 6 1 5 13 30 +CONECT 7 2 8 9 31 +CONECT 8 7 32 33 34 +CONECT 9 7 35 36 37 +CONECT 10 4 11 12 38 +CONECT 11 10 39 40 41 +CONECT 12 10 42 43 44 +CONECT 13 6 14 15 45 +CONECT 14 13 46 47 48 +CONECT 15 13 49 50 51 +CONECT 16 5 17 18 52 +CONECT 17 16 53 54 55 +CONECT 18 16 56 57 58 +CONECT 19 1 20 21 59 +CONECT 20 19 60 61 62 +CONECT 21 19 63 64 65 +CONECT 22 3 23 24 66 +CONECT 23 22 67 68 69 +CONECT 24 22 70 71 72 +CONECT 25 1 +CONECT 26 2 +CONECT 27 3 +CONECT 28 4 +CONECT 29 5 +CONECT 30 6 +CONECT 31 7 +CONECT 32 8 +CONECT 33 8 +CONECT 34 8 +CONECT 35 9 +CONECT 36 9 +CONECT 37 9 +CONECT 38 10 +CONECT 39 11 +CONECT 40 11 +CONECT 41 11 +CONECT 42 12 +CONECT 43 12 +CONECT 44 12 +CONECT 45 13 +CONECT 46 14 +CONECT 47 14 +CONECT 48 14 +CONECT 49 15 +CONECT 50 15 +CONECT 51 15 +CONECT 52 16 +CONECT 53 17 +CONECT 54 17 +CONECT 55 17 +CONECT 56 18 +CONECT 57 18 +CONECT 58 18 +CONECT 59 19 +CONECT 60 20 +CONECT 61 20 +CONECT 62 20 +CONECT 63 21 +CONECT 64 21 +CONECT 65 21 +CONECT 66 22 +CONECT 67 23 +CONECT 68 23 +CONECT 69 23 +CONECT 70 24 +CONECT 71 24 +CONECT 72 24 +MASTER 0 0 0 0 0 0 0 0 72 0 72 0 +END diff --git a/hacks/images/molecules/cytosine.pdb b/hacks/images/molecules/cytosine.pdb new file mode 100644 index 0000000..e703179 --- /dev/null +++ b/hacks/images/molecules/cytosine.pdb @@ -0,0 +1,33 @@ +HEADER Cytosine: Pyrimidine base nucleotide +COMPND jb09cyto +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 29 12:35:29 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.070 1.227 0.000 1.00 0.00 +HETATM 4 N 1 1.356 2.375 0.001 1.00 0.00 +HETATM 5 C 1 0.004 2.350 0.002 1.00 0.00 +HETATM 6 N 1 -0.667 1.176 0.001 1.00 0.00 +HETATM 7 O 1 -0.611 3.389 0.004 1.00 0.00 +HETATM 8 N 1 3.477 1.271 0.003 1.00 0.00 +HETATM 9 H 1 -0.548 -0.942 0.000 1.00 0.00 +HETATM 10 H 1 1.954 -0.938 0.001 1.00 0.00 +HETATM 11 H 1 -1.681 1.178 0.002 1.00 0.00 +HETATM 12 H 1 3.791 2.109 0.480 1.00 0.00 +HETATM 13 H 1 3.844 0.453 0.477 1.00 0.00 +CONECT 1 2 2 6 9 +CONECT 2 1 1 3 10 +CONECT 3 2 4 4 8 +CONECT 4 3 3 5 +CONECT 5 4 6 7 7 +CONECT 6 1 5 11 +CONECT 7 5 5 +CONECT 8 3 12 13 +CONECT 9 1 +CONECT 10 2 +CONECT 11 6 +CONECT 12 8 +CONECT 13 8 +MASTER 0 0 0 0 0 0 0 0 13 0 13 0 +END diff --git a/hacks/images/molecules/dna.pdb b/hacks/images/molecules/dna.pdb new file mode 100644 index 0000000..a060671 --- /dev/null +++ b/hacks/images/molecules/dna.pdb @@ -0,0 +1,972 @@ +HEADER DNA: Deoxyribonucleic acid +ATOM 1 O ??? 1 4.674 19.391 -10.106 +ATOM 2 C ??? 1 4.459 17.981 -9.876 +ATOM 3 C ??? 1 5.288 17.571 -8.673 +ATOM 4 O ??? 1 4.895 17.956 -7.317 +ATOM 5 C ??? 1 5.700 16.166 -8.515 +ATOM 6 O ??? 1 6.993 16.174 -7.868 +ATOM 7 C ??? 1 4.606 15.591 -7.605 +ATOM 8 C ??? 1 4.489 16.741 -6.607 +ATOM 9 N ??? 1 3.143 16.925 -5.903 +ATOM 10 C ??? 1 3.127 17.319 -4.578 +ATOM 11 O ??? 1 4.173 17.497 -3.993 +ATOM 12 N ??? 1 1.955 17.554 -3.958 +ATOM 13 C ??? 1 0.773 17.466 -4.621 +ATOM 14 N ??? 1 -0.393 17.691 -3.955 +ATOM 15 C ??? 1 0.722 17.134 -5.985 +ATOM 16 C ??? 1 1.945 16.843 -6.625 +ATOM 17 P ??? 1 7.833 14.873 -7.879 +ATOM 18 O ??? 1 6.913 13.703 -8.299 +ATOM 19 O ??? 1 9.116 15.075 -8.639 +ATOM 20 O ??? 1 8.137 14.505 -6.390 +ATOM 21 C ??? 1 9.093 15.196 -5.586 +ATOM 22 C ??? 1 8.913 14.574 -4.231 +ATOM 23 O ??? 1 7.518 14.735 -3.865 +ATOM 24 C ??? 1 9.081 13.086 -4.262 +ATOM 25 O ??? 1 10.078 12.703 -3.397 +ATOM 26 C ??? 1 7.686 12.473 -4.029 +ATOM 27 C ??? 1 7.063 13.543 -3.201 +ATOM 28 N ??? 1 5.563 13.566 -3.134 +ATOM 29 C ??? 1 4.657 13.394 -4.141 +ATOM 30 N ??? 1 3.380 13.664 -3.752 +ATOM 31 C ??? 1 3.485 14.024 -2.465 +ATOM 32 C ??? 1 2.474 14.525 -1.574 +ATOM 33 O ??? 1 1.309 14.806 -1.867 +ATOM 34 N ??? 1 2.958 14.808 -0.289 +ATOM 35 C ??? 1 4.279 14.700 0.121 +ATOM 36 N ??? 1 4.596 14.961 1.424 +ATOM 37 N ??? 1 5.242 14.292 -0.749 +ATOM 38 C ??? 1 4.801 13.971 -2.035 +ATOM 39 P ??? 1 10.462 11.185 -3.172 +ATOM 40 O ??? 1 9.914 10.272 -4.247 +ATOM 41 O ??? 1 11.949 11.216 -2.975 +ATOM 42 O ??? 1 9.792 10.862 -1.765 +ATOM 43 C ??? 1 10.265 11.478 -0.528 +ATOM 44 C ??? 1 9.204 11.248 0.526 +ATOM 45 O ??? 1 7.918 11.627 0.016 +ATOM 46 C ??? 1 9.052 9.838 1.036 +ATOM 47 O ??? 1 9.614 9.642 2.306 +ATOM 48 C ??? 1 7.597 9.524 0.982 +ATOM 49 C ??? 1 6.965 10.887 0.744 +ATOM 50 N ??? 1 5.832 10.810 -0.183 +ATOM 51 C ??? 1 4.534 11.009 0.257 +ATOM 52 O ??? 1 4.306 11.269 1.440 +ATOM 53 N ??? 1 3.534 10.905 -0.642 +ATOM 54 C ??? 1 3.770 10.552 -1.926 +ATOM 55 N ??? 1 2.773 10.591 -2.855 +ATOM 56 C ??? 1 5.043 10.250 -2.374 +ATOM 57 C ??? 1 6.091 10.396 -1.479 +ATOM 58 P ??? 1 9.660 8.226 2.989 +ATOM 59 O ??? 1 9.518 7.127 1.928 +ATOM 60 O ??? 1 10.794 8.089 3.999 +ATOM 61 O ??? 1 8.355 8.291 3.834 +ATOM 62 C ??? 1 8.139 9.269 4.865 +ATOM 63 C ??? 1 6.937 8.745 5.644 +ATOM 64 O ??? 1 5.814 8.819 4.753 +ATOM 65 C ??? 1 6.948 7.295 6.225 +ATOM 66 O ??? 1 6.417 7.199 7.512 +ATOM 67 C ??? 1 6.148 6.464 5.250 +ATOM 68 C ??? 1 5.222 7.503 4.599 +ATOM 69 N ??? 1 4.918 7.267 3.140 +ATOM 70 C ??? 1 5.599 6.623 2.107 +ATOM 71 N ??? 1 4.919 6.594 0.951 +ATOM 72 C ??? 1 3.772 7.259 1.254 +ATOM 73 C ??? 1 2.598 7.558 0.439 +ATOM 74 O ??? 1 2.404 7.232 -0.737 +ATOM 75 N ??? 1 1.575 8.214 1.141 +ATOM 76 C ??? 1 1.613 8.566 2.471 +ATOM 77 N ??? 1 0.502 9.125 3.046 +ATOM 78 N ??? 1 2.702 8.309 3.210 +ATOM 79 C ??? 1 3.753 7.669 2.570 +ATOM 80 P ??? 1 6.301 5.803 8.277 +ATOM 81 O ??? 1 6.480 4.589 7.476 +ATOM 82 O ??? 1 7.156 5.937 9.499 +ATOM 83 O ??? 1 4.740 5.694 8.620 +ATOM 84 C ??? 1 3.911 6.858 8.929 +ATOM 85 C ??? 1 2.515 6.690 8.311 +ATOM 86 O ??? 1 2.653 6.561 6.911 +ATOM 87 C ??? 1 1.684 5.487 8.712 +ATOM 88 O ??? 1 0.539 5.815 9.516 +ATOM 89 C ??? 1 1.353 4.792 7.399 +ATOM 90 C ??? 1 1.556 5.869 6.393 +ATOM 91 N ??? 1 1.967 5.365 5.052 +ATOM 92 C ??? 1 3.193 4.822 4.658 +ATOM 93 N ??? 1 3.258 4.448 3.362 +ATOM 94 C ??? 1 2.043 4.779 2.883 +ATOM 95 C ??? 1 1.417 4.673 1.562 +ATOM 96 N ??? 1 2.034 4.100 0.514 +ATOM 97 N ??? 1 0.156 5.177 1.374 +ATOM 98 C ??? 1 -0.498 5.699 2.441 +ATOM 99 N ??? 1 -0.077 5.807 3.720 +ATOM 100 C ??? 1 1.230 5.336 3.901 +ATOM 101 P ??? 1 -0.488 4.701 10.028 +ATOM 102 O ??? 1 0.013 3.297 10.287 +ATOM 103 O ??? 1 -1.183 5.233 11.229 +ATOM 104 O ??? 1 -1.483 4.559 8.784 +ATOM 105 C ??? 1 -2.385 5.609 8.332 +ATOM 106 C ??? 1 -3.291 4.910 7.309 +ATOM 107 O ??? 1 -2.610 4.636 6.060 +ATOM 108 C ??? 1 -3.923 3.568 7.700 +ATOM 109 O ??? 1 -5.162 3.352 7.126 +ATOM 110 C ??? 1 -2.961 2.582 7.123 +ATOM 111 C ??? 1 -2.754 3.200 5.763 +ATOM 112 N ??? 1 -1.583 2.605 5.066 +ATOM 113 C ??? 1 -0.368 2.242 5.588 +ATOM 114 N ??? 1 0.486 1.776 4.665 +ATOM 115 C ??? 1 -0.189 1.878 3.525 +ATOM 116 C ??? 1 0.183 1.571 2.180 +ATOM 117 N ??? 1 1.377 0.958 1.920 +ATOM 118 N ??? 1 -0.730 1.786 1.174 +ATOM 119 C ??? 1 -1.964 2.218 1.475 +ATOM 120 N ??? 1 -2.439 2.500 2.716 +ATOM 121 C ??? 1 -1.479 2.331 3.718 +ATOM 122 P ??? 1 -5.924 1.982 7.353 +ATOM 123 O ??? 1 -5.172 0.938 8.012 +ATOM 124 O ??? 1 -7.186 2.593 7.897 +ATOM 125 O ??? 1 -6.252 1.347 5.938 +ATOM 126 C ??? 1 -6.944 2.135 4.921 +ATOM 127 C ??? 1 -6.715 1.372 3.651 +ATOM 128 O ??? 1 -5.286 1.133 3.458 +ATOM 129 C ??? 1 -7.407 0.057 3.644 +ATOM 130 O ??? 1 -8.489 0.026 2.771 +ATOM 131 C ??? 1 -6.310 -0.990 3.438 +ATOM 132 C ??? 1 -5.156 -0.150 2.865 +ATOM 133 N ??? 1 -3.757 -0.647 3.037 +ATOM 134 C ??? 1 -2.979 -0.923 1.905 +ATOM 135 O ??? 1 -3.374 -0.727 0.747 +ATOM 136 N ??? 1 -1.687 -1.340 2.116 +ATOM 137 C ??? 1 -1.144 -1.494 3.381 +ATOM 138 O ??? 1 0.074 -1.754 3.445 +ATOM 139 C ??? 1 -1.948 -1.227 4.501 +ATOM 140 C ??? 1 -1.422 -1.319 5.892 +ATOM 141 C ??? 1 -3.248 -0.795 4.314 +ATOM 142 P ??? 1 -9.378 -1.306 2.603 +ATOM 143 O ??? 1 -9.127 -2.221 3.726 +ATOM 145 O ??? 1 -8.753 -2.007 1.349 +ATOM 146 C ??? 1 -8.460 -1.252 0.127 +ATOM 147 C ??? 1 -7.623 -2.192 -0.688 +ATOM 148 O ??? 1 -6.477 -2.562 0.073 +ATOM 149 C ??? 1 -8.255 -3.511 -1.016 +ATOM 150 O ??? 1 -8.724 -3.527 -2.285 +ATOM 151 C ??? 1 -7.224 -4.587 -0.757 +ATOM 152 C ??? 1 -6.004 -3.753 -0.494 +ATOM 153 N ??? 1 -4.890 -4.263 0.346 +ATOM 154 C ??? 1 -3.627 -4.303 -0.238 +ATOM 155 O ??? 1 -3.413 -4.052 -1.439 +ATOM 156 N ??? 1 -2.559 -4.547 0.575 +ATOM 157 C ??? 1 -2.672 -4.694 1.927 +ATOM 158 O ??? 1 -1.603 -4.845 2.510 +ATOM 159 C ??? 1 -3.962 -4.607 2.537 +ATOM 160 C ??? 1 -4.169 -4.666 4.067 +ATOM 161 C ??? 1 -5.072 -4.416 1.690 +ATOM 162 P ??? 1 -9.083 -4.896 -2.982 +ATOM 163 O ??? 1 -9.692 -5.915 -2.114 +ATOM 164 O ??? 1 -9.784 -4.333 -4.195 +ATOM 165 O ??? 1 -7.769 -5.544 -3.501 +ATOM 166 C ??? 1 -6.988 -4.787 -4.548 +ATOM 167 C ??? 1 -5.787 -5.605 -4.680 +ATOM 168 O ??? 1 -5.186 -5.816 -3.381 +ATOM 169 C ??? 1 -6.160 -6.983 -5.172 +ATOM 170 O ??? 1 -5.775 -7.049 -6.554 +ATOM 171 C ??? 1 -5.475 -7.989 -4.170 +ATOM 172 C ??? 1 -4.470 -7.095 -3.471 +ATOM 173 N ??? 1 -4.143 -7.481 -2.064 +ATOM 174 C ??? 1 -2.880 -7.900 -1.674 +ATOM 175 O ??? 1 -1.981 -8.028 -2.497 +ATOM 176 N ??? 1 -2.644 -8.106 -0.357 +ATOM 177 C ??? 1 -3.593 -7.906 0.580 +ATOM 178 N ??? 1 -3.294 -8.029 1.897 +ATOM 179 C ??? 1 -4.887 -7.515 0.234 +ATOM 180 C ??? 1 -5.144 -7.290 -1.118 +ATOM 181 P ??? 1 -6.271 -8.185 -7.504 +ATOM 182 O ??? 1 -7.612 -8.682 -7.077 +ATOM 183 O ??? 1 -6.109 -7.701 -8.887 +ATOM 184 O ??? 1 -5.255 -9.348 -7.127 +ATOM 185 C ??? 1 -3.864 -9.233 -7.443 +ATOM 186 C ??? 1 -3.265 -10.503 -6.982 +ATOM 187 O ??? 1 -3.388 -10.408 -5.569 +ATOM 188 C ??? 1 -3.913 -11.848 -7.400 +ATOM 189 O ??? 1 -2.906 -12.861 -7.541 +ATOM 190 C ??? 1 -4.865 -12.134 -6.218 +ATOM 191 C ??? 1 -3.937 -11.700 -5.115 +ATOM 192 N ??? 1 -4.370 -11.653 -3.684 +ATOM 193 C ??? 1 -5.572 -11.359 -3.092 +ATOM 194 N ??? 1 -5.502 -11.208 -1.750 +ATOM 195 C ??? 1 -4.184 -11.405 -1.464 +ATOM 196 C ??? 1 -3.484 -11.398 -0.187 +ATOM 197 O ??? 1 -3.973 -11.294 0.939 +ATOM 198 N ??? 1 -2.117 -11.651 -0.293 +ATOM 199 C ??? 1 -1.432 -11.934 -1.458 +ATOM 200 N ??? 1 -0.114 -12.247 -1.341 +ATOM 201 N ??? 1 -2.059 -11.968 -2.664 +ATOM 202 C ??? 1 -3.452 -11.687 -2.620 +ATOM 203 P ??? 1 -2.430 -13.413 -8.952 +ATOM 204 O ??? 1 -3.259 -14.642 -9.185 +ATOM 205 O ??? 1 -2.433 -12.356 -10.046 +ATOM 206 O ??? 1 -0.882 -13.756 -8.697 +ATOM 207 C ??? 1 0.079 -12.685 -8.383 +ATOM 208 C ??? 1 1.266 -13.194 -7.564 +ATOM 209 O ??? 1 0.999 -13.349 -6.166 +ATOM 210 C ??? 1 1.851 -14.504 -7.958 +ATOM 211 O ??? 1 3.274 -14.536 -7.758 +ATOM 212 C ??? 1 1.034 -15.479 -7.076 +ATOM 213 C ??? 1 1.061 -14.732 -5.783 +ATOM 214 N ??? 1 0.018 -15.063 -4.744 +ATOM 215 C ??? 1 0.371 -15.193 -3.394 +ATOM 216 O ??? 1 1.555 -15.059 -3.043 +ATOM 217 N ??? 1 -0.605 -15.422 -2.469 +ATOM 218 C ??? 1 -1.903 -15.490 -2.823 +ATOM 219 N ??? 1 -2.850 -15.626 -1.852 +ATOM 220 C ??? 1 -2.311 -15.339 -4.167 +ATOM 221 C ??? 1 -1.315 -15.115 -5.135 +ATOM 222 P ??? 1 4.029 -15.922 -7.818 +ATOM 223 O ??? 1 3.416 -16.861 -8.809 +ATOM 224 O ??? 1 5.487 -15.559 -8.011 +ATOM 225 O ??? 1 3.714 -16.639 -6.402 +ATOM 226 C ??? 1 4.699 -16.656 -5.290 +ATOM 227 C ??? 1 4.464 -17.877 -4.385 +ATOM 228 O ??? 1 3.153 -17.818 -3.885 +ATOM 229 C ??? 1 4.685 -19.342 -4.849 +ATOM 230 O ??? 1 5.420 -20.114 -3.884 +ATOM 231 C ??? 1 3.295 -19.890 -5.050 +ATOM 232 C ??? 1 2.531 -19.057 -4.020 +ATOM 233 N ??? 1 1.056 -18.734 -4.183 +ATOM 234 C ??? 1 0.273 -18.422 -5.264 +ATOM 235 N ??? 1 -1.031 -18.317 -4.953 +ATOM 236 C ??? 1 -1.093 -18.575 -3.620 +ATOM 237 C ??? 1 -2.226 -18.671 -2.719 +ATOM 238 O ??? 1 -3.418 -18.578 -2.959 +ATOM 239 N ??? 1 -1.866 -18.877 -1.414 +ATOM 240 C ??? 1 -0.581 -18.991 -0.915 +ATOM 241 N ??? 1 -0.396 -19.286 0.409 +ATOM 242 N ??? 1 0.472 -18.926 -1.725 +ATOM 243 C ??? 1 0.163 -18.734 -3.100 +ATOM 244 O ??? 1 -6.680 -19.825 7.699 +ATOM 245 C ??? 1 -6.306 -20.194 6.315 +ATOM 246 C ??? 1 -5.053 -19.445 5.920 +ATOM 247 O ??? 1 -4.418 -19.699 4.659 +ATOM 248 C ??? 1 -4.994 -17.972 6.135 +ATOM 249 O ??? 1 -3.710 -17.604 6.687 +ATOM 250 C ??? 1 -5.163 -17.510 4.681 +ATOM 251 C ??? 1 -4.498 -18.548 3.817 +ATOM 252 N ??? 1 -5.087 -18.713 2.382 +ATOM 253 C ??? 1 -4.235 -18.653 1.283 +ATOM 254 O ??? 1 -3.023 -18.634 1.498 +ATOM 255 N ??? 1 -4.753 -18.618 0.009 +ATOM 256 C ??? 1 -6.087 -18.707 -0.208 +ATOM 257 N ??? 1 -6.569 -18.815 -1.491 +ATOM 258 C ??? 1 -6.991 -18.809 0.869 +ATOM 259 C ??? 1 -6.468 -18.783 2.177 +ATOM 260 P ??? 1 -3.519 -16.827 8.069 +ATOM 261 O ??? 1 -4.231 -15.537 8.035 +ATOM 262 O ??? 1 -3.821 -17.708 9.240 +ATOM 263 O ??? 1 -1.956 -16.549 8.073 +ATOM 264 C ??? 1 -0.947 -17.650 8.003 +ATOM 265 C ??? 1 0.325 -17.111 7.352 +ATOM 266 O ??? 1 0.066 -17.132 5.962 +ATOM 267 C ??? 1 0.613 -15.669 7.661 +ATOM 268 O ??? 1 1.856 -15.388 8.203 +ATOM 269 C ??? 1 0.265 -14.853 6.465 +ATOM 270 C ??? 1 0.285 -15.854 5.380 +ATOM 271 N ??? 1 -0.824 -15.536 4.452 +ATOM 272 C ??? 1 -2.113 -15.141 4.752 +ATOM 273 N ??? 1 -2.810 -14.728 3.684 +ATOM 274 C ??? 1 -1.957 -14.896 2.652 +ATOM 275 C ??? 1 -2.142 -14.574 1.260 +ATOM 276 O ??? 1 -3.179 -14.132 0.774 +ATOM 277 N ??? 1 -1.001 -14.804 0.451 +ATOM 278 C ??? 1 0.192 -15.336 0.902 +ATOM 279 N ??? 1 1.184 -15.515 0.002 +ATOM 280 N ??? 1 0.382 -15.672 2.205 +ATOM 281 C ??? 1 -0.729 -15.444 3.059 +ATOM 282 P ??? 1 2.293 -13.866 8.376 +ATOM 283 O ??? 1 1.086 -13.042 8.626 +ATOM 284 O ??? 1 3.396 -13.816 9.377 +ATOM 285 O ??? 1 2.922 -13.420 7.025 +ATOM 286 C ??? 1 4.007 -14.108 6.407 +ATOM 287 C ??? 1 4.054 -13.498 5.013 +ATOM 288 O ??? 1 2.780 -13.607 4.393 +ATOM 289 C ??? 1 4.326 -12.019 4.962 +ATOM 290 O ??? 1 5.715 -11.793 5.178 +ATOM 291 C ??? 1 3.795 -11.615 3.565 +ATOM 292 C ??? 1 2.647 -12.603 3.423 +ATOM 293 N ??? 1 1.244 -12.133 3.536 +ATOM 294 C ??? 1 0.427 -12.102 2.410 +ATOM 295 O ??? 1 0.835 -12.492 1.323 +ATOM 296 N ??? 1 -0.850 -11.713 2.533 +ATOM 297 C ??? 1 -1.391 -11.421 3.723 +ATOM 298 N ??? 1 -2.628 -10.831 3.762 +ATOM 299 C ??? 1 -0.649 -11.574 4.913 +ATOM 300 C ??? 1 0.708 -11.938 4.796 +ATOM 301 P ??? 1 6.336 -10.366 5.128 +ATOM 302 O ??? 1 5.449 -9.428 5.909 +ATOM 303 O ??? 1 7.745 -10.482 5.620 +ATOM 304 O ??? 1 6.290 -10.020 3.569 +ATOM 305 C ??? 1 7.055 -10.811 2.615 +ATOM 306 C ??? 1 6.734 -10.308 1.217 +ATOM 307 O ??? 1 5.297 -10.192 1.100 +ATOM 308 C ??? 1 7.286 -8.975 0.718 +ATOM 309 O ??? 1 7.393 -8.945 -0.714 +ATOM 310 C ??? 1 6.225 -7.973 1.221 +ATOM 311 C ??? 1 4.974 -8.794 0.845 +ATOM 312 N ??? 1 3.773 -8.455 1.602 +ATOM 313 C ??? 1 3.640 -7.981 2.890 +ATOM 314 N ??? 1 2.384 -7.801 3.240 +ATOM 315 C ??? 1 1.667 -8.192 2.129 +ATOM 316 C ??? 1 0.216 -8.383 1.898 +ATOM 317 O ??? 1 -0.692 -8.327 2.724 +ATOM 318 N ??? 1 -0.115 -8.589 0.569 +ATOM 319 C ??? 1 0.807 -8.696 -0.461 +ATOM 320 N ??? 1 0.345 -8.866 -1.749 +ATOM 321 N ??? 1 2.149 -8.691 -0.209 +ATOM 322 C ??? 1 2.524 -8.455 1.086 +ATOM 323 P ??? 1 7.575 -7.564 -1.471 +ATOM 324 O ??? 1 7.955 -6.449 -0.479 +ATOM 325 O ??? 1 8.741 -7.728 -2.458 +ATOM 326 O ??? 1 6.254 -7.373 -2.307 +ATOM 327 C ??? 1 6.024 -8.272 -3.442 +ATOM 328 C ??? 1 5.019 -7.727 -4.455 +ATOM 329 O ??? 1 3.633 -7.467 -4.002 +ATOM 330 C ??? 1 5.448 -6.462 -5.147 +ATOM 331 O ??? 1 5.043 -6.461 -6.529 +ATOM 332 C ??? 1 4.765 -5.380 -4.322 +ATOM 333 C ??? 1 3.522 -6.055 -3.759 +ATOM 334 N ??? 1 3.349 -5.765 -2.284 +ATOM 335 C ??? 1 4.280 -5.485 -1.291 +ATOM 336 N ??? 1 3.718 -5.218 -0.101 +ATOM 337 C ??? 1 2.389 -5.311 -0.337 +ATOM 338 C ??? 1 1.210 -5.068 0.470 +ATOM 339 N ??? 1 1.297 -4.554 1.713 +ATOM 340 N ??? 1 -0.018 -5.382 -0.038 +ATOM 341 C ??? 1 -0.107 -5.816 -1.309 +ATOM 342 N ??? 1 0.900 -5.988 -2.198 +ATOM 343 C ??? 1 2.136 -5.713 -1.640 +ATOM 344 P ??? 1 4.958 -5.104 -7.365 +ATOM 345 O ??? 1 5.978 -4.099 -6.859 +ATOM 346 O ??? 1 5.021 -5.615 -8.756 +ATOM 347 O ??? 1 3.560 -4.533 -7.033 +ATOM 348 C ??? 1 2.362 -5.321 -7.154 +ATOM 349 C ??? 1 1.273 -4.376 -6.720 +ATOM 350 O ??? 1 1.389 -4.141 -5.316 +ATOM 351 C ??? 1 1.322 -2.993 -7.366 +ATOM 352 O ??? 1 0.329 -2.831 -8.391 +ATOM 353 C ??? 1 1.333 -1.991 -6.194 +ATOM 354 C ??? 1 0.897 -2.852 -5.006 +ATOM 355 N ??? 1 1.537 -2.528 -3.709 +ATOM 356 C ??? 1 2.863 -2.388 -3.374 +ATOM 357 N ??? 1 3.059 -2.100 -2.081 +ATOM 358 C ??? 1 1.825 -2.100 -1.562 +ATOM 359 C ??? 1 1.312 -1.785 -0.242 +ATOM 360 N ??? 1 2.105 -1.419 0.792 +ATOM 361 N ??? 1 -0.035 -1.681 -0.088 +ATOM 362 C ??? 1 -0.863 -1.975 -1.112 +ATOM 363 N ??? 1 -0.516 -2.341 -2.360 +ATOM 364 C ??? 1 0.871 -2.352 -2.537 +ATOM 365 P ??? 1 0.096 -1.455 -9.141 +ATOM 366 O ??? 1 1.403 -0.827 -9.454 +ATOM 367 O ??? 1 -0.784 -1.681 -10.328 +ATOM 368 O ??? 1 -0.708 -0.618 -8.042 +ATOM 369 C ??? 1 -2.026 -1.063 -7.621 +ATOM 370 C ??? 1 -2.460 -0.283 -6.398 +ATOM 371 O ??? 1 -1.482 -0.424 -5.323 +ATOM 372 C ??? 1 -2.702 1.209 -6.627 +ATOM 373 O ??? 1 -4.034 1.463 -6.980 +ATOM 374 C ??? 1 -2.262 1.804 -5.316 +ATOM 375 C ??? 1 -1.039 0.909 -5.075 +ATOM 376 N ??? 1 -0.210 0.993 -3.836 +ATOM 377 C ??? 1 -0.736 1.017 -2.546 +ATOM 378 O ??? 1 -1.957 0.851 -2.314 +ATOM 379 N ??? 1 0.164 1.108 -1.498 +ATOM 380 C ??? 1 1.538 1.199 -1.677 +ATOM 381 O ??? 1 2.250 1.226 -0.672 +ATOM 382 C ??? 1 2.054 1.179 -2.992 +ATOM 383 C ??? 1 3.521 1.367 -3.242 +ATOM 384 C ??? 1 1.153 1.065 -4.071 +ATOM 385 P ??? 1 -4.609 2.928 -7.269 +ATOM 386 O ??? 1 -3.623 3.841 -7.848 +ATOM 387 O ??? 1 -5.862 2.588 -8.032 +ATOM 388 O ??? 1 -4.884 3.503 -5.838 +ATOM 389 C ??? 1 -5.822 2.805 -4.954 +ATOM 390 C ??? 1 -5.829 3.570 -3.680 +ATOM 391 O ??? 1 -4.506 3.511 -3.227 +ATOM 392 C ??? 1 -6.172 5.046 -3.735 +ATOM 393 O ??? 1 -7.441 5.291 -3.123 +ATOM 394 C ??? 1 -5.006 5.747 -3.052 +ATOM 395 C ??? 1 -4.274 4.597 -2.370 +ATOM 396 N ??? 1 -2.767 4.703 -2.324 +ATOM 397 C ??? 1 -2.085 4.842 -1.117 +ATOM 398 O ??? 1 -2.678 5.024 -0.043 +ATOM 399 N ??? 1 -0.697 4.808 -1.172 +ATOM 400 C ??? 1 0.014 4.669 -2.366 +ATOM 401 O ??? 1 1.237 4.636 -2.312 +ATOM 402 C ??? 1 -0.682 4.595 -3.576 +ATOM 403 C ??? 1 0.027 4.511 -4.924 +ATOM 404 C ??? 1 -2.079 4.607 -3.526 +ATOM 405 P ??? 1 -8.018 6.766 -2.948 +ATOM 406 O ??? 1 -7.635 7.566 -4.152 +ATOM 407 O ??? 1 -9.476 6.706 -2.680 +ATOM 408 O ??? 1 -7.320 7.281 -1.652 +ATOM 409 C ??? 1 -7.634 6.745 -0.332 +ATOM 410 C ??? 1 -6.740 7.536 0.578 +ATOM 411 O ??? 1 -5.356 7.300 0.129 +ATOM 412 C ??? 1 -6.992 9.072 0.483 +ATOM 413 O ??? 1 -7.500 9.642 1.681 +ATOM 414 C ??? 1 -5.648 9.640 0.010 +ATOM 415 C ??? 1 -4.683 8.515 0.475 +ATOM 416 N ??? 1 -3.379 8.489 -0.149 +ATOM 417 C ??? 1 -2.166 8.504 0.541 +ATOM 418 O ??? 1 -2.158 8.517 1.779 +ATOM 419 N ??? 1 -1.010 8.423 -0.184 +ATOM 420 C ??? 1 -1.042 8.316 -1.562 +ATOM 421 N ??? 1 0.083 8.179 -2.370 +ATOM 422 C ??? 1 -2.249 8.284 -2.244 +ATOM 423 C ??? 1 -3.426 8.372 -1.520 +ATOM 424 P ??? 1 -8.072 11.149 1.769 +ATOM 425 O ??? 1 -8.359 11.946 0.569 +ATOM 426 O ??? 1 -9.253 11.131 2.697 +ATOM 427 O ??? 1 -6.842 11.901 2.427 +ATOM 428 C ??? 1 -6.195 11.442 3.679 +ATOM 429 C ??? 1 -4.912 12.282 3.817 +ATOM 430 O ??? 1 -3.876 11.994 2.873 +ATOM 431 C ??? 1 -5.090 13.728 3.629 +ATOM 432 O ??? 1 -4.492 14.502 4.643 +ATOM 433 C ??? 1 -4.542 14.026 2.249 +ATOM 434 C ??? 1 -3.391 13.126 2.230 +ATOM 435 N ??? 1 -2.856 12.707 0.897 +ATOM 436 C ??? 1 -3.473 12.442 -0.319 +ATOM 437 N ??? 1 -2.637 12.015 -1.293 +ATOM 438 C ??? 1 -1.436 12.007 -0.688 +ATOM 439 C ??? 1 -0.127 11.608 -1.179 +ATOM 440 O ??? 1 0.172 11.212 -2.291 +ATOM 441 N ??? 1 0.874 11.683 -0.204 +ATOM 442 C ??? 1 0.686 12.119 1.100 +ATOM 443 N ??? 1 1.749 12.103 1.939 +ATOM 444 N ??? 1 -0.519 12.555 1.528 +ATOM 445 C ??? 1 -1.544 12.446 0.633 +ATOM 446 P ??? 1 -5.127 15.894 4.858 +ATOM 447 O ??? 1 -5.425 16.629 3.561 +ATOM 448 O ??? 1 -6.250 15.527 5.754 +ATOM 449 O ??? 1 -4.002 16.793 5.584 +ATOM 450 C ??? 1 -3.238 16.255 6.678 +ATOM 451 C ??? 1 -1.830 16.039 6.216 +ATOM 452 O ??? 1 -1.871 15.509 4.883 +ATOM 453 C ??? 1 -0.873 17.253 6.173 +ATOM 454 O ??? 1 -0.153 17.520 7.416 +ATOM 455 C ??? 1 0.090 16.942 5.027 +ATOM 456 C ??? 1 -0.595 15.819 4.260 +ATOM 457 N ??? 1 -0.730 16.057 2.785 +ATOM 458 C ??? 1 0.227 15.578 1.903 +ATOM 459 O ??? 1 1.293 15.046 2.291 +ATOM 460 N ??? 1 -0.055 15.614 0.600 +ATOM 461 C ??? 1 -1.197 16.106 0.107 +ATOM 462 N ??? 1 -1.457 15.971 -1.213 +ATOM 463 C ??? 1 -2.157 16.670 0.937 +ATOM 464 C ??? 1 -1.890 16.634 2.320 +ATOM 465 P ??? 1 0.085 19.035 7.891 +ATOM 466 O ??? 1 -1.103 19.918 7.465 +ATOM 467 O ??? 1 0.455 19.118 9.333 +ATOM 468 O ??? 1 1.304 19.503 6.967 +ATOM 469 C ??? 1 2.588 19.092 7.215 +ATOM 470 C ??? 1 3.346 19.369 5.986 +ATOM 471 O ??? 1 2.968 18.509 4.924 +ATOM 472 C ??? 1 3.325 20.751 5.383 +ATOM 473 O ??? 1 3.907 21.749 6.266 +ATOM 474 C ??? 1 4.203 20.393 4.162 +ATOM 475 C ??? 1 3.516 19.074 3.711 +ATOM 476 N ??? 1 2.407 19.227 2.697 +ATOM 477 C ??? 1 1.165 19.783 2.799 +ATOM 478 N ??? 1 0.472 19.784 1.639 +ATOM 479 C ??? 1 1.290 19.206 0.763 +ATOM 480 C ??? 1 1.097 18.852 -0.624 +ATOM 481 O ??? 1 0.123 18.893 -1.321 +ATOM 482 N ??? 1 2.227 18.334 -1.206 +ATOM 483 C ??? 1 3.438 18.092 -0.570 +ATOM 484 N ??? 1 4.500 17.628 -1.280 +ATOM 485 N ??? 1 3.571 18.322 0.734 +ATOM 486 C ??? 1 2.483 18.897 1.373 +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 5 +CONECT 4 3 8 +CONECT 5 3 6 7 +CONECT 6 5 17 +CONECT 7 5 8 +CONECT 8 4 7 9 +CONECT 9 8 10 16 +CONECT 10 9 11 12 +CONECT 11 10 +CONECT 12 10 13 +CONECT 13 12 14 15 +CONECT 14 13 +CONECT 15 13 16 +CONECT 16 9 15 +CONECT 17 6 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 +CONECT 21 20 22 +CONECT 22 21 23 24 +CONECT 23 22 27 +CONECT 24 22 25 26 +CONECT 25 24 39 +CONECT 26 24 27 +CONECT 27 23 26 28 +CONECT 28 27 29 38 +CONECT 29 28 30 +CONECT 30 29 31 +CONECT 31 30 32 38 +CONECT 32 31 33 34 +CONECT 33 32 +CONECT 34 32 35 +CONECT 35 34 36 37 +CONECT 36 35 +CONECT 37 35 38 +CONECT 38 28 31 37 +CONECT 39 25 40 41 42 +CONECT 40 39 +CONECT 41 39 +CONECT 42 39 43 +CONECT 43 42 44 +CONECT 44 43 45 46 +CONECT 45 44 49 +CONECT 46 44 47 48 +CONECT 47 46 58 +CONECT 48 46 49 +CONECT 49 45 48 50 +CONECT 50 49 51 57 +CONECT 51 50 52 53 +CONECT 52 51 +CONECT 53 51 54 +CONECT 54 53 55 56 +CONECT 55 54 +CONECT 56 54 57 +CONECT 57 50 56 +CONECT 58 47 59 60 61 +CONECT 59 58 +CONECT 60 58 +CONECT 61 58 62 +CONECT 62 61 63 +CONECT 63 62 64 65 +CONECT 64 63 68 +CONECT 65 63 66 67 +CONECT 66 65 80 +CONECT 67 65 68 +CONECT 68 64 67 69 +CONECT 69 68 70 79 +CONECT 70 69 71 +CONECT 71 70 72 +CONECT 72 71 73 79 +CONECT 73 72 74 75 +CONECT 74 73 +CONECT 75 73 76 +CONECT 76 75 77 78 +CONECT 77 76 +CONECT 78 76 79 +CONECT 79 69 72 78 +CONECT 80 66 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 +CONECT 84 83 85 +CONECT 85 84 86 87 +CONECT 86 85 90 +CONECT 87 85 88 89 +CONECT 88 87 101 +CONECT 89 87 90 +CONECT 90 86 89 91 +CONECT 91 90 92 100 +CONECT 92 91 93 +CONECT 93 92 94 +CONECT 94 93 95 100 +CONECT 95 94 96 97 +CONECT 96 95 +CONECT 97 95 98 +CONECT 98 97 99 +CONECT 99 98 100 +CONECT 100 91 94 99 +CONECT 101 88 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 +CONECT 105 104 106 +CONECT 106 105 107 108 +CONECT 107 106 111 +CONECT 108 106 109 110 +CONECT 109 108 122 +CONECT 110 108 111 +CONECT 111 107 110 112 +CONECT 112 111 113 121 +CONECT 113 112 114 +CONECT 114 113 115 +CONECT 115 114 116 121 +CONECT 116 115 117 118 +CONECT 117 116 +CONECT 118 116 119 +CONECT 119 118 120 +CONECT 120 119 121 +CONECT 121 112 115 120 +CONECT 122 109 123 124 125 +CONECT 123 122 +CONECT 124 122 +CONECT 125 122 126 +CONECT 126 125 127 +CONECT 127 126 128 129 +CONECT 128 127 132 +CONECT 129 127 130 131 +CONECT 130 129 142 +CONECT 131 129 132 +CONECT 132 128 131 133 +CONECT 133 132 134 141 +CONECT 134 133 135 136 +CONECT 135 134 +CONECT 136 134 137 +CONECT 137 136 138 139 +CONECT 138 137 +CONECT 139 137 140 141 +CONECT 140 139 +CONECT 141 133 139 +CONECT 142 130 143 145 +CONECT 143 142 +CONECT 145 142 146 +CONECT 146 145 147 +CONECT 147 146 148 149 +CONECT 148 147 152 +CONECT 149 147 150 151 +CONECT 150 149 162 +CONECT 151 149 152 +CONECT 152 148 151 153 +CONECT 153 152 154 161 +CONECT 154 153 155 156 +CONECT 155 154 +CONECT 156 154 157 +CONECT 157 156 158 159 +CONECT 158 157 +CONECT 159 157 160 161 +CONECT 160 159 +CONECT 161 153 159 +CONECT 162 150 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 +CONECT 166 165 167 +CONECT 167 166 168 169 +CONECT 168 167 172 +CONECT 169 167 170 171 +CONECT 170 169 181 +CONECT 171 169 172 +CONECT 172 168 171 173 +CONECT 173 172 174 180 +CONECT 174 173 175 176 +CONECT 175 174 +CONECT 176 174 177 +CONECT 177 176 178 179 +CONECT 178 177 +CONECT 179 177 180 +CONECT 180 173 179 +CONECT 181 170 182 183 184 +CONECT 182 181 +CONECT 183 181 +CONECT 184 181 185 +CONECT 185 184 186 +CONECT 186 185 187 188 +CONECT 187 186 191 +CONECT 188 186 189 190 +CONECT 189 188 203 +CONECT 190 188 191 +CONECT 191 187 190 192 +CONECT 192 191 193 202 +CONECT 193 192 194 +CONECT 194 193 195 +CONECT 195 194 196 202 +CONECT 196 195 197 198 +CONECT 197 196 +CONECT 198 196 199 +CONECT 199 198 200 201 +CONECT 200 199 +CONECT 201 199 202 +CONECT 202 192 195 201 +CONECT 203 189 204 205 206 +CONECT 204 203 +CONECT 205 203 +CONECT 206 203 207 +CONECT 207 206 208 +CONECT 208 207 209 210 +CONECT 209 208 213 +CONECT 210 208 211 212 +CONECT 211 210 222 +CONECT 212 210 213 +CONECT 213 209 212 214 +CONECT 214 213 215 221 +CONECT 215 214 216 217 +CONECT 216 215 +CONECT 217 215 218 +CONECT 218 217 219 220 +CONECT 219 218 +CONECT 220 218 221 +CONECT 221 214 220 +CONECT 222 211 223 224 225 +CONECT 223 222 +CONECT 224 222 +CONECT 225 222 226 +CONECT 226 225 227 +CONECT 227 226 228 229 +CONECT 228 227 232 +CONECT 229 227 230 231 +CONECT 230 229 +CONECT 231 229 232 +CONECT 232 228 231 233 +CONECT 233 232 234 243 +CONECT 234 233 235 +CONECT 235 234 236 +CONECT 236 235 237 243 +CONECT 237 236 238 239 +CONECT 238 237 +CONECT 239 237 240 +CONECT 240 239 241 242 +CONECT 241 240 +CONECT 242 240 243 +CONECT 243 233 236 242 +CONECT 244 245 +CONECT 245 244 246 +CONECT 246 245 247 248 +CONECT 247 246 251 +CONECT 248 246 249 250 +CONECT 249 248 260 +CONECT 250 248 251 +CONECT 251 247 250 252 +CONECT 252 251 253 259 +CONECT 253 252 254 255 +CONECT 254 253 +CONECT 255 253 256 +CONECT 256 255 257 258 +CONECT 257 256 +CONECT 258 256 259 +CONECT 259 252 258 +CONECT 260 249 261 262 263 +CONECT 261 260 +CONECT 262 260 +CONECT 263 260 264 +CONECT 264 263 265 +CONECT 265 264 266 267 +CONECT 266 265 270 +CONECT 267 265 268 269 +CONECT 268 267 282 +CONECT 269 267 270 +CONECT 270 266 269 271 +CONECT 271 270 272 281 +CONECT 272 271 273 +CONECT 273 272 274 +CONECT 274 273 275 281 +CONECT 275 274 276 277 +CONECT 276 275 +CONECT 277 275 278 +CONECT 278 277 279 280 +CONECT 279 278 +CONECT 280 278 281 +CONECT 281 271 274 280 +CONECT 282 268 283 284 285 +CONECT 283 282 +CONECT 284 282 +CONECT 285 282 286 +CONECT 286 285 287 +CONECT 287 286 288 289 +CONECT 288 287 292 +CONECT 289 287 290 291 +CONECT 290 289 301 +CONECT 291 289 292 +CONECT 292 288 291 293 +CONECT 293 292 294 300 +CONECT 294 293 295 296 +CONECT 295 294 +CONECT 296 294 297 +CONECT 297 296 298 299 +CONECT 298 297 +CONECT 299 297 300 +CONECT 300 293 299 +CONECT 301 290 302 303 304 +CONECT 302 301 +CONECT 303 301 +CONECT 304 301 305 +CONECT 305 304 306 +CONECT 306 305 307 308 +CONECT 307 306 311 +CONECT 308 306 309 310 +CONECT 309 308 323 +CONECT 310 308 311 +CONECT 311 307 310 312 +CONECT 312 311 313 322 +CONECT 313 312 314 +CONECT 314 313 315 +CONECT 315 314 316 322 +CONECT 316 315 317 318 +CONECT 317 316 +CONECT 318 316 319 +CONECT 319 318 320 321 +CONECT 320 319 +CONECT 321 319 322 +CONECT 322 312 315 321 +CONECT 323 309 324 325 326 +CONECT 324 323 +CONECT 325 323 +CONECT 326 323 327 +CONECT 327 326 328 +CONECT 328 327 329 330 +CONECT 329 328 333 +CONECT 330 328 331 332 +CONECT 331 330 344 +CONECT 332 330 333 +CONECT 333 329 332 334 +CONECT 334 333 335 343 +CONECT 335 334 336 +CONECT 336 335 337 +CONECT 337 336 338 343 +CONECT 338 337 339 340 +CONECT 339 338 +CONECT 340 338 341 +CONECT 341 340 342 +CONECT 342 341 343 +CONECT 343 334 337 342 +CONECT 344 331 345 346 347 +CONECT 345 344 +CONECT 346 344 +CONECT 347 344 348 +CONECT 348 347 349 +CONECT 349 348 350 351 +CONECT 350 349 354 +CONECT 351 349 352 353 +CONECT 352 351 365 +CONECT 353 351 354 +CONECT 354 350 353 355 +CONECT 355 354 356 364 +CONECT 356 355 357 +CONECT 357 356 358 +CONECT 358 357 359 364 +CONECT 359 358 360 361 +CONECT 360 359 +CONECT 361 359 362 +CONECT 362 361 363 +CONECT 363 362 364 +CONECT 364 355 358 363 +CONECT 365 352 366 367 368 +CONECT 366 365 +CONECT 367 365 +CONECT 368 365 369 +CONECT 369 368 370 +CONECT 370 369 371 372 +CONECT 371 370 375 +CONECT 372 370 373 374 +CONECT 373 372 385 +CONECT 374 372 375 +CONECT 375 371 374 376 +CONECT 376 375 377 384 +CONECT 377 376 378 379 +CONECT 378 377 +CONECT 379 377 380 +CONECT 380 379 381 382 +CONECT 381 380 +CONECT 382 380 383 384 +CONECT 383 382 +CONECT 384 376 382 +CONECT 385 373 386 387 388 +CONECT 386 385 +CONECT 387 385 +CONECT 388 385 389 +CONECT 389 388 390 +CONECT 390 389 391 392 +CONECT 391 390 395 +CONECT 392 390 393 394 +CONECT 393 392 405 +CONECT 394 392 395 +CONECT 395 391 394 396 +CONECT 396 395 397 404 +CONECT 397 396 398 399 +CONECT 398 397 +CONECT 399 397 400 +CONECT 400 399 401 402 +CONECT 401 400 +CONECT 402 400 403 404 +CONECT 403 402 +CONECT 404 396 402 +CONECT 405 393 406 407 408 +CONECT 406 405 +CONECT 407 405 +CONECT 408 405 409 +CONECT 409 408 410 +CONECT 410 409 411 412 +CONECT 411 410 415 +CONECT 412 410 413 414 +CONECT 413 412 424 +CONECT 414 412 415 +CONECT 415 411 414 416 +CONECT 416 415 417 423 +CONECT 417 416 418 419 +CONECT 418 417 +CONECT 419 417 420 +CONECT 420 419 421 422 +CONECT 421 420 +CONECT 422 420 423 +CONECT 423 416 422 +CONECT 424 413 425 426 427 +CONECT 425 424 +CONECT 426 424 +CONECT 427 424 428 +CONECT 428 427 429 +CONECT 429 428 430 431 +CONECT 430 429 434 +CONECT 431 429 432 433 +CONECT 432 431 446 +CONECT 433 431 434 +CONECT 434 430 433 435 +CONECT 435 434 436 445 +CONECT 436 435 437 +CONECT 437 436 438 +CONECT 438 437 439 445 +CONECT 439 438 440 441 +CONECT 440 439 +CONECT 441 439 442 +CONECT 442 441 443 444 +CONECT 443 442 +CONECT 444 442 445 +CONECT 445 435 438 444 +CONECT 446 432 447 448 449 +CONECT 447 446 +CONECT 448 446 +CONECT 449 446 450 +CONECT 450 449 451 +CONECT 451 450 452 453 +CONECT 452 451 456 +CONECT 453 451 454 455 +CONECT 454 453 465 +CONECT 455 453 456 +CONECT 456 452 455 457 +CONECT 457 456 458 464 +CONECT 458 457 459 460 +CONECT 459 458 +CONECT 460 458 461 +CONECT 461 460 462 463 +CONECT 462 461 +CONECT 463 461 464 +CONECT 464 457 463 +CONECT 465 454 466 467 468 +CONECT 466 465 +CONECT 467 465 +CONECT 468 465 469 +CONECT 469 468 470 +CONECT 470 469 471 472 +CONECT 471 470 475 +CONECT 472 470 473 474 +CONECT 473 472 +CONECT 474 472 475 +CONECT 475 471 474 476 +CONECT 476 475 477 486 +CONECT 477 476 478 +CONECT 478 477 479 +CONECT 479 478 480 486 +CONECT 480 479 481 482 +CONECT 481 480 +CONECT 482 480 483 +CONECT 483 482 484 485 +CONECT 484 483 +CONECT 485 483 486 +CONECT 486 476 479 485 +END diff --git a/hacks/images/molecules/dodecahedrane.pdb b/hacks/images/molecules/dodecahedrane.pdb new file mode 100644 index 0000000..94b2d2f --- /dev/null +++ b/hacks/images/molecules/dodecahedrane.pdb @@ -0,0 +1,87 @@ +HEADER Dodecahedrane +COMPND al3056 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Sun Sep 3 10:20:00 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.540 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.016 1.465 0.000 1.00 0.00 +HETATM 4 C 1 0.771 2.369 0.000 1.00 0.00 +HETATM 5 C 1 -0.476 1.465 0.000 1.00 0.00 +HETATM 6 C 1 -0.476 -0.655 1.309 1.00 0.00 +HETATM 7 C 1 -1.246 0.404 2.118 1.00 0.00 +HETATM 8 C 1 -1.246 1.714 1.309 1.00 0.00 +HETATM 9 C 1 -0.476 2.774 2.119 1.00 0.00 +HETATM 10 C 1 0.770 3.179 1.310 1.00 0.00 +HETATM 11 C 1 2.016 2.774 2.120 1.00 0.00 +HETATM 12 C 1 2.786 1.715 1.310 1.00 0.00 +HETATM 13 C 1 2.785 0.405 2.120 1.00 0.00 +HETATM 14 C 1 2.016 -0.655 1.310 1.00 0.00 +HETATM 15 C 1 0.769 -1.059 2.118 1.00 0.00 +HETATM 16 C 1 0.770 -0.250 3.428 1.00 0.00 +HETATM 17 C 1 -0.476 0.655 3.428 1.00 0.00 +HETATM 18 C 1 2.015 0.656 3.429 1.00 0.00 +HETATM 19 C 1 0.000 2.119 3.428 1.00 0.00 +HETATM 20 C 1 1.539 2.119 3.428 1.00 0.00 +HETATM 21 H 1 -0.389 -0.536 -0.866 1.00 0.00 +HETATM 22 H 1 1.929 -0.535 -0.866 1.00 0.00 +HETATM 23 H 1 2.645 1.669 -0.866 1.00 0.00 +HETATM 24 H 1 0.771 3.031 -0.867 1.00 0.00 +HETATM 25 H 1 -1.105 1.670 -0.867 1.00 0.00 +HETATM 26 H 1 -1.105 -1.521 1.105 1.00 0.00 +HETATM 27 H 1 -2.264 0.073 2.321 1.00 0.00 +HETATM 28 H 1 -2.264 2.044 1.104 1.00 0.00 +HETATM 29 H 1 -1.105 3.639 2.324 1.00 0.00 +HETATM 30 H 1 0.771 4.249 1.105 1.00 0.00 +HETATM 31 H 1 2.645 3.640 2.327 1.00 0.00 +HETATM 32 H 1 3.804 2.046 1.106 1.00 0.00 +HETATM 33 H 1 3.803 0.073 2.325 1.00 0.00 +HETATM 34 H 1 2.645 -1.522 1.106 1.00 0.00 +HETATM 35 H 1 0.769 -2.130 2.322 1.00 0.00 +HETATM 36 H 1 0.771 -0.912 4.294 1.00 0.00 +HETATM 37 H 1 -1.106 0.451 4.294 1.00 0.00 +HETATM 38 H 1 2.644 0.453 4.295 1.00 0.00 +HETATM 39 H 1 -0.387 2.655 4.295 1.00 0.00 +HETATM 40 H 1 1.928 2.654 4.295 1.00 0.00 +CONECT 1 2 5 6 21 +CONECT 2 1 3 14 22 +CONECT 3 2 4 12 23 +CONECT 4 3 5 10 24 +CONECT 5 1 4 8 25 +CONECT 6 1 7 15 26 +CONECT 7 6 8 17 27 +CONECT 8 5 7 9 28 +CONECT 9 8 10 19 29 +CONECT 10 4 9 11 30 +CONECT 11 10 12 20 31 +CONECT 12 3 11 13 32 +CONECT 13 12 14 18 33 +CONECT 14 2 13 15 34 +CONECT 15 6 14 16 35 +CONECT 16 15 17 18 36 +CONECT 17 7 16 19 37 +CONECT 18 13 16 20 38 +CONECT 19 9 17 20 39 +CONECT 20 11 18 19 40 +CONECT 21 1 +CONECT 22 2 +CONECT 23 3 +CONECT 24 4 +CONECT 25 5 +CONECT 26 6 +CONECT 27 7 +CONECT 28 8 +CONECT 29 9 +CONECT 30 10 +CONECT 31 11 +CONECT 32 12 +CONECT 33 13 +CONECT 34 14 +CONECT 35 15 +CONECT 36 16 +CONECT 37 17 +CONECT 38 18 +CONECT 39 19 +CONECT 40 20 +MASTER 0 0 0 0 0 0 0 0 40 0 40 0 +END diff --git a/hacks/images/molecules/dthc.pdb b/hacks/images/molecules/dthc.pdb new file mode 100644 index 0000000..d8688ac --- /dev/null +++ b/hacks/images/molecules/dthc.pdb @@ -0,0 +1,107 @@ +HEADER Tetrahydrocannabinol: Delta 9-THC, an hallucinogen +ATOM 1 O UNK 0 -1.791 -1.420 0.434 +ATOM 2 C UNK 0 -0.536 -1.012 0.033 +ATOM 3 C UNK 0 0.565 -1.346 0.828 +ATOM 4 C UNK 0 1.855 -0.978 0.446 +ATOM 5 C UNK 0 2.038 -0.295 -0.757 +ATOM 6 C UNK 0 0.940 0.052 -1.556 +ATOM 7 C UNK 0 -0.363 -0.272 -1.148 +ATOM 8 C UNK 0 -1.599 0.113 -1.985 +ATOM 9 C UNK 0 -1.568 1.523 -2.537 +ATOM 10 C UNK 0 -2.681 2.231 -2.781 +ATOM 11 C UNK 0 -4.068 1.708 -2.479 +ATOM 12 C UNK 0 -4.085 0.222 -2.091 +ATOM 13 C UNK 0 -2.892 -0.061 -1.162 +ATOM 14 C UNK 0 -2.908 -1.421 -0.435 +ATOM 15 O UNK 0 1.151 0.702 -2.747 +ATOM 16 C UNK 0 -2.610 3.628 -3.338 +ATOM 17 C UNK 0 -2.824 -2.642 -1.364 +ATOM 18 C UNK 0 -4.125 -1.570 0.485 +ATOM 19 C UNK 0 3.056 -1.332 1.325 +ATOM 20 C UNK 0 3.365 -0.156 2.260 +ATOM 21 C UNK 0 4.569 -0.467 3.158 +ATOM 22 C UNK 0 4.872 0.726 4.074 +ATOM 23 C UNK 0 6.079 0.425 4.969 +ATOM 24 H UNK 0 0.400 -1.896 1.747 +ATOM 25 H UNK 0 -1.626 -0.566 -2.849 +ATOM 26 H UNK 0 -4.720 1.866 -3.352 +ATOM 27 H UNK 0 -4.004 -0.399 -2.997 +ATOM 28 H UNK 0 2.079 0.837 -2.898 +ATOM 29 H UNK 0 -3.163 4.315 -2.681 +ATOM 30 H UNK 0 -2.839 -3.562 -0.762 +ATOM 31 H UNK 0 -3.995 -2.460 1.119 +ATOM 32 H UNK 0 -4.210 -0.687 1.134 +ATOM 33 H UNK 0 2.828 -2.232 1.917 +ATOM 34 H UNK 0 2.480 0.048 2.884 +ATOM 35 H UNK 0 4.349 -1.356 3.772 +ATOM 36 H UNK 0 3.994 0.938 4.706 +ATOM 37 H UNK 0 6.286 1.290 5.618 +ATOM 38 H UNK 0 3.036 -0.022 -1.076 +ATOM 39 H UNK 0 -0.602 1.973 -2.755 +ATOM 40 H UNK 0 -5.037 -0.005 -1.590 +ATOM 41 H UNK 0 -2.881 0.709 -0.374 +ATOM 42 H UNK 0 -1.565 3.966 -3.407 +ATOM 43 H UNK 0 -3.058 3.644 -4.342 +ATOM 44 H UNK 0 -1.884 -2.619 -1.933 +ATOM 45 H UNK 0 -3.674 -2.652 -2.061 +ATOM 46 H UNK 0 -5.048 -1.683 -0.102 +ATOM 47 H UNK 0 3.928 -1.546 0.687 +ATOM 48 H UNK 0 3.578 0.739 1.654 +ATOM 49 H UNK 0 5.449 -0.681 2.531 +ATOM 50 H UNK 0 5.086 1.616 3.462 +ATOM 51 H UNK 0 5.873 -0.453 5.600 +ATOM 52 H UNK 0 6.967 0.224 4.351 +ATOM 53 H UNK 0 -4.467 2.295 -1.638 +CONECT 1 2 14 +CONECT 2 1 3 7 +CONECT 3 2 4 24 +CONECT 4 3 5 19 +CONECT 5 4 6 38 +CONECT 6 5 7 15 +CONECT 7 2 6 8 +CONECT 8 7 9 13 25 +CONECT 9 8 10 39 +CONECT 10 9 11 16 +CONECT 11 10 12 26 53 +CONECT 12 11 27 40 13 +CONECT 13 8 12 41 14 +CONECT 14 1 13 17 18 +CONECT 15 6 28 +CONECT 16 10 29 42 43 +CONECT 17 14 30 44 45 +CONECT 18 14 31 32 46 +CONECT 19 4 20 33 47 +CONECT 20 19 21 34 48 +CONECT 21 20 22 35 49 +CONECT 22 21 23 36 50 +CONECT 23 22 37 51 52 +CONECT 24 3 +CONECT 25 8 +CONECT 26 11 +CONECT 27 12 +CONECT 28 15 +CONECT 29 16 +CONECT 30 17 +CONECT 31 18 +CONECT 32 18 +CONECT 33 19 +CONECT 34 20 +CONECT 35 21 +CONECT 36 22 +CONECT 37 23 +CONECT 38 5 +CONECT 39 9 +CONECT 40 12 +CONECT 41 13 +CONECT 42 16 +CONECT 43 16 +CONECT 44 17 +CONECT 45 17 +CONECT 46 18 +CONECT 47 19 +CONECT 48 20 +CONECT 49 21 +CONECT 50 22 +CONECT 51 23 +CONECT 52 23 +CONECT 53 11 diff --git a/hacks/images/molecules/dynamite.pdb b/hacks/images/molecules/dynamite.pdb new file mode 100644 index 0000000..b16dc64 --- /dev/null +++ b/hacks/images/molecules/dynamite.pdb @@ -0,0 +1,47 @@ +HEADER Trinitroglycerin: Dynamite, an explosive +COMPND jb09trin +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.540 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.063 1.449 0.000 1.00 0.00 +HETATM 4 O 1 3.467 1.429 0.127 1.00 0.00 +HETATM 5 N 1 4.015 2.776 -0.152 1.00 0.00 +HETATM 6 O 1 4.998 3.268 0.635 1.00 0.00 +HETATM 7 O 1 3.773 3.351 -1.351 1.00 0.00 +HETATM 8 O 1 2.004 -0.755 1.098 1.00 0.00 +HETATM 9 N 1 2.641 -0.291 2.107 1.00 0.00 +HETATM 10 O 1 3.090 -1.154 3.047 1.00 0.00 +HETATM 11 O 1 2.879 1.030 2.268 1.00 0.00 +HETATM 12 O 1 -0.458 -1.330 -0.079 1.00 0.00 +HETATM 13 N 1 -1.911 -1.339 -0.361 1.00 0.00 +HETATM 14 O 1 -2.745 -2.029 0.450 1.00 0.00 +HETATM 15 O 1 -2.357 -0.902 -1.560 1.00 0.00 +HETATM 16 H 1 -0.365 0.561 -0.860 1.00 0.00 +HETATM 17 H 1 -0.369 0.458 0.918 1.00 0.00 +HETATM 18 H 1 1.886 -0.486 -0.912 1.00 0.00 +HETATM 19 H 1 1.620 2.013 0.821 1.00 0.00 +HETATM 20 H 1 1.793 1.925 -0.943 1.00 0.00 +CONECT 1 2 12 16 17 +CONECT 2 1 3 8 18 +CONECT 3 2 4 19 20 +CONECT 4 3 5 +CONECT 5 4 6 7 +CONECT 6 5 +CONECT 7 5 +CONECT 8 2 9 +CONECT 9 8 10 11 +CONECT 10 9 +CONECT 11 9 +CONECT 12 1 13 +CONECT 13 12 14 15 +CONECT 14 13 +CONECT 15 13 +CONECT 16 1 +CONECT 17 1 +CONECT 18 2 +CONECT 19 3 +CONECT 20 3 +MASTER 0 0 0 0 0 0 0 0 20 0 20 0 +END diff --git a/hacks/images/molecules/glycol.pdb b/hacks/images/molecules/glycol.pdb new file mode 100644 index 0000000..202d0e1 --- /dev/null +++ b/hacks/images/molecules/glycol.pdb @@ -0,0 +1,27 @@ +HEADER Ethylene Glycol: Ethane-1,2-diol, Anti-freeze +COMPND al2034 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Aug 29 17:54:52 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 +HETATM 3 O 1 2.027 1.347 0.000 1.00 0.00 +HETATM 4 O 1 -0.485 -1.347 -0.041 1.00 0.00 +HETATM 5 H 1 -0.360 0.537 -0.878 1.00 0.00 +HETATM 6 H 1 -0.367 0.494 0.900 1.00 0.00 +HETATM 7 H 1 1.902 -0.512 -0.893 1.00 0.00 +HETATM 8 H 1 1.908 -0.520 0.885 1.00 0.00 +HETATM 9 H 1 1.743 1.800 0.802 1.00 0.00 +HETATM 10 H 1 -0.202 -1.823 0.747 1.00 0.00 +CONECT 1 2 4 5 6 +CONECT 2 1 3 7 8 +CONECT 3 2 9 +CONECT 4 1 10 +CONECT 5 1 +CONECT 6 1 +CONECT 7 2 +CONECT 8 2 +CONECT 9 3 +CONECT 10 4 +MASTER 0 0 0 0 0 0 0 0 10 0 10 0 +END diff --git a/hacks/images/molecules/guanine.pdb b/hacks/images/molecules/guanine.pdb new file mode 100644 index 0000000..229b654 --- /dev/null +++ b/hacks/images/molecules/guanine.pdb @@ -0,0 +1,39 @@ +HEADER Guanine: Purine base nucleotide +COMPND jb09guan +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.392 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.082 1.215 0.000 1.00 0.00 +HETATM 4 N 1 1.339 2.346 -0.001 1.00 0.00 +HETATM 5 C 1 -0.017 2.313 -0.003 1.00 0.00 +HETATM 6 N 1 -0.709 1.149 -0.003 1.00 0.00 +HETATM 7 N 1 -0.392 -1.291 -0.028 1.00 0.00 +HETATM 8 C 1 0.730 -2.047 -0.044 1.00 0.00 +HETATM 9 N 1 1.842 -1.275 -0.028 1.00 0.00 +HETATM 10 O 1 3.285 1.253 -0.010 1.00 0.00 +HETATM 11 N 1 -0.723 3.523 -0.019 1.00 0.00 +HETATM 12 H 1 1.811 3.244 -0.007 1.00 0.00 +HETATM 13 H 1 -1.347 -1.629 -0.048 1.00 0.00 +HETATM 14 H 1 0.738 -3.137 -0.077 1.00 0.00 +HETATM 15 H 1 -1.640 3.377 -0.427 1.00 0.00 +HETATM 16 H 1 -0.213 4.205 -0.570 1.00 0.00 +CONECT 1 2 2 6 7 +CONECT 2 1 1 3 9 +CONECT 3 2 4 10 10 +CONECT 4 3 5 12 +CONECT 5 4 6 6 11 +CONECT 6 1 5 5 +CONECT 7 1 8 13 +CONECT 8 7 9 9 14 +CONECT 9 2 8 8 +CONECT 10 3 3 +CONECT 11 5 15 16 +CONECT 12 4 +CONECT 13 7 +CONECT 14 8 +CONECT 15 11 +CONECT 16 11 +MASTER 0 0 0 0 0 0 0 0 16 0 16 0 +END diff --git a/hacks/images/molecules/heroin.pdb b/hacks/images/molecules/heroin.pdb new file mode 100644 index 0000000..ddb4014 --- /dev/null +++ b/hacks/images/molecules/heroin.pdb @@ -0,0 +1,107 @@ +HEADER Diacetylmorphine: Heroin, an opiate +COMPND al3084 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.108 1.210 0.000 1.00 0.00 +HETATM 4 C 1 1.452 2.447 -0.065 1.00 0.00 +HETATM 5 C 1 0.055 2.457 -0.018 1.00 0.00 +HETATM 6 C 1 -0.624 1.244 0.041 1.00 0.00 +HETATM 7 C 1 -2.081 1.501 -0.201 1.00 0.00 +HETATM 8 C 1 -2.725 0.343 -0.973 1.00 0.00 +HETATM 9 C 1 -2.367 -0.953 -0.210 1.00 0.00 +HETATM 10 C 1 -0.836 -1.236 -0.253 1.00 0.00 +HETATM 11 C 1 -1.913 2.852 -0.934 1.00 0.00 +HETATM 12 C 1 -2.752 1.623 1.177 1.00 0.00 +HETATM 13 C 1 -2.503 0.306 1.943 1.00 0.00 +HETATM 14 N 1 -2.936 -0.856 1.147 1.00 0.00 +HETATM 15 C 1 -2.820 -2.103 1.920 1.00 0.00 +HETATM 16 H 1 -3.807 0.473 -0.972 1.00 0.00 +HETATM 17 C 1 -2.256 0.283 -2.408 1.00 0.00 +HETATM 18 C 1 -1.948 1.398 -3.085 1.00 0.00 +HETATM 19 C 1 -1.494 2.675 -2.413 1.00 0.00 +HETATM 20 H 1 -2.820 3.452 -0.859 1.00 0.00 +HETATM 21 O 1 -0.799 3.480 -0.318 1.00 0.00 +HETATM 22 H 1 -1.885 3.520 -2.982 1.00 0.00 +HETATM 23 O 1 -0.083 2.674 -2.462 1.00 0.00 +HETATM 24 O 1 2.142 3.620 -0.142 1.00 0.00 +HETATM 25 H 1 1.942 -0.945 -0.044 1.00 0.00 +HETATM 26 H 1 3.198 1.180 -0.006 1.00 0.00 +HETATM 27 H 1 -2.866 -1.782 -0.712 1.00 0.00 +HETATM 28 H 1 -0.588 -1.599 -1.250 1.00 0.00 +HETATM 29 H 1 -0.574 -2.010 0.465 1.00 0.00 +HETATM 30 H 1 -3.823 1.785 1.052 1.00 0.00 +HETATM 31 H 1 -2.320 2.456 1.731 1.00 0.00 +HETATM 32 H 1 -3.068 0.334 2.874 1.00 0.00 +HETATM 33 H 1 -1.444 0.211 2.184 1.00 0.00 +HETATM 34 H 1 -3.492 -2.057 2.778 1.00 0.00 +HETATM 35 H 1 -1.799 -2.234 2.280 1.00 0.00 +HETATM 36 H 1 -3.099 -2.953 1.298 1.00 0.00 +HETATM 37 H 1 -2.414 -0.639 -2.967 1.00 0.00 +HETATM 38 H 1 -1.797 1.313 -4.161 1.00 0.00 +HETATM 39 C 1 3.076 3.567 -1.091 1.00 0.00 +HETATM 40 O 1 2.786 3.826 -2.230 1.00 0.00 +HETATM 41 C 1 4.523 3.509 -0.695 1.00 0.00 +HETATM 42 H 1 5.012 2.691 -1.224 1.00 0.00 +HETATM 43 H 1 4.600 3.345 0.380 1.00 0.00 +HETATM 44 H 1 5.008 4.450 -0.954 1.00 0.00 +HETATM 45 C 1 0.390 3.733 -3.117 1.00 0.00 +HETATM 46 O 1 0.845 3.595 -4.223 1.00 0.00 +HETATM 47 C 1 0.417 5.083 -2.459 1.00 0.00 +HETATM 48 H 1 1.199 5.692 -2.913 1.00 0.00 +HETATM 49 H 1 0.619 4.970 -1.395 1.00 0.00 +HETATM 50 H 1 -0.547 5.574 -2.594 1.00 0.00 +CONECT 1 2 2 6 10 +CONECT 2 1 1 3 25 +CONECT 3 2 4 4 26 +CONECT 4 3 3 5 24 +CONECT 5 4 6 6 21 +CONECT 6 1 5 5 7 +CONECT 7 6 8 11 12 +CONECT 8 7 9 16 17 +CONECT 9 8 10 14 27 +CONECT 10 1 9 28 29 +CONECT 11 7 19 20 21 +CONECT 12 7 13 30 31 +CONECT 13 12 14 32 33 +CONECT 14 9 13 15 +CONECT 15 14 34 35 36 +CONECT 16 8 +CONECT 17 8 18 18 37 +CONECT 18 17 17 19 38 +CONECT 19 11 18 22 23 +CONECT 20 11 +CONECT 21 5 11 +CONECT 22 19 +CONECT 23 19 45 +CONECT 24 4 39 +CONECT 25 2 +CONECT 26 3 +CONECT 27 9 +CONECT 28 10 +CONECT 29 10 +CONECT 30 12 +CONECT 31 12 +CONECT 32 13 +CONECT 33 13 +CONECT 34 15 +CONECT 35 15 +CONECT 36 15 +CONECT 37 17 +CONECT 38 18 +CONECT 39 24 40 40 41 +CONECT 40 39 39 +CONECT 41 39 42 43 44 +CONECT 42 41 +CONECT 43 41 +CONECT 44 41 +CONECT 45 23 46 46 47 +CONECT 46 45 45 +CONECT 47 45 48 49 50 +CONECT 48 47 +CONECT 49 47 +CONECT 50 47 +MASTER 0 0 0 0 0 0 0 0 50 0 50 0 +END diff --git a/hacks/images/molecules/hexahelicene.pdb b/hacks/images/molecules/hexahelicene.pdb new file mode 100644 index 0000000..52162c5 --- /dev/null +++ b/hacks/images/molecules/hexahelicene.pdb @@ -0,0 +1,90 @@ +COMPND Hexahelicene +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.404 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.104 1.206 0.000 1.00 0.00 +HETATM 4 C 1 1.402 2.413 -0.064 1.00 0.00 +HETATM 5 C 1 0.002 2.407 -0.063 1.00 0.00 +HETATM 6 C 1 -0.705 1.209 0.071 1.00 0.00 +HETATM 7 C 1 -2.102 1.180 0.220 1.00 0.00 +HETATM 8 C 1 -2.847 2.295 0.643 1.00 0.00 +HETATM 9 C 1 -4.192 2.360 0.266 1.00 0.00 +HETATM 10 C 1 -4.858 1.229 -0.190 1.00 0.00 +HETATM 11 C 1 -4.166 0.012 -0.273 1.00 0.00 +HETATM 12 C 1 -2.782 -0.001 -0.086 1.00 0.00 +HETATM 13 C 1 -2.082 -1.204 -0.224 1.00 0.00 +HETATM 14 C 1 -0.685 -1.210 -0.107 1.00 0.00 +HETATM 15 C 1 -2.318 3.332 1.420 1.00 0.00 +HETATM 16 C 1 -1.206 3.177 2.264 1.00 0.00 +HETATM 17 C 1 -0.519 4.289 2.729 1.00 0.00 +HETATM 18 C 1 -1.052 5.582 2.503 1.00 0.00 +HETATM 19 C 1 -2.286 5.716 1.895 1.00 0.00 +HETATM 20 C 1 -2.936 4.583 1.371 1.00 0.00 +HETATM 21 C 1 -4.216 4.717 0.815 1.00 0.00 +HETATM 22 C 1 -4.881 3.585 0.350 1.00 0.00 +HETATM 23 C 1 -0.789 1.905 2.707 1.00 0.00 +HETATM 24 C 1 0.400 1.759 3.421 1.00 0.00 +HETATM 25 C 1 1.155 2.887 3.765 1.00 0.00 +HETATM 26 C 1 0.669 4.165 3.443 1.00 0.00 +HETATM 27 H 1 1.945 -0.947 -0.019 1.00 0.00 +HETATM 28 H 1 3.191 1.206 -0.002 1.00 0.00 +HETATM 29 H 1 1.942 3.359 -0.131 1.00 0.00 +HETATM 30 H 1 -0.523 3.350 -0.198 1.00 0.00 +HETATM 31 H 1 -5.918 1.264 -0.433 1.00 0.00 +HETATM 32 H 1 -4.698 -0.901 -0.555 1.00 0.00 +HETATM 33 H 1 -2.617 -2.140 -0.409 1.00 0.00 +HETATM 34 H 1 -0.142 -2.150 -0.180 1.00 0.00 +HETATM 35 H 1 -0.520 6.457 2.886 1.00 0.00 +HETATM 36 H 1 -2.751 6.690 1.806 1.00 0.00 +HETATM 37 H 1 -4.715 5.680 0.815 1.00 0.00 +HETATM 38 H 1 -5.917 3.654 0.008 1.00 0.00 +HETATM 39 H 1 -1.407 1.021 2.524 1.00 0.00 +HETATM 40 H 1 0.734 0.774 3.725 1.00 0.00 +HETATM 41 H 1 2.090 2.777 4.328 1.00 0.00 +HETATM 42 H 1 1.225 5.042 3.772 1.00 0.00 +CONECT 1 2 2 6 14 +CONECT 2 1 1 3 27 +CONECT 3 2 4 4 28 +CONECT 4 3 3 5 29 +CONECT 5 4 6 6 30 +CONECT 6 1 5 5 7 +CONECT 7 6 8 8 12 +CONECT 8 7 7 9 15 +CONECT 9 8 10 10 22 +CONECT 10 9 9 11 31 +CONECT 11 10 12 12 32 +CONECT 12 7 11 11 13 +CONECT 13 12 14 14 33 +CONECT 14 1 13 13 34 +CONECT 15 8 16 16 20 +CONECT 16 15 15 17 23 +CONECT 17 16 18 18 26 +CONECT 18 17 17 19 35 +CONECT 19 18 20 20 36 +CONECT 20 15 19 19 21 +CONECT 21 20 22 22 37 +CONECT 22 9 21 21 38 +CONECT 23 16 24 24 39 +CONECT 24 23 23 25 40 +CONECT 25 24 26 26 41 +CONECT 26 17 25 25 42 +CONECT 27 2 +CONECT 28 3 +CONECT 29 4 +CONECT 30 5 +CONECT 31 10 +CONECT 32 11 +CONECT 33 13 +CONECT 34 14 +CONECT 35 18 +CONECT 36 19 +CONECT 37 21 +CONECT 38 22 +CONECT 39 23 +CONECT 40 24 +CONECT 41 25 +CONECT 42 26 +MASTER 0 0 0 0 0 0 0 0 42 0 42 0 +END diff --git a/hacks/images/molecules/ibuprofen.pdb b/hacks/images/molecules/ibuprofen.pdb new file mode 100644 index 0000000..48d3dba --- /dev/null +++ b/hacks/images/molecules/ibuprofen.pdb @@ -0,0 +1,72 @@ +HEADER Ibuprofen: Advil/Motrin, an anti-inflammatory +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.098 1.212 0.000 1.00 0.00 +HETATM 4 C 1 1.391 2.419 0.004 1.00 0.00 +HETATM 5 C 1 -0.008 2.417 0.005 1.00 0.00 +HETATM 6 C 1 -0.712 1.206 -0.003 1.00 0.00 +HETATM 7 C 1 -2.224 1.136 -0.009 1.00 0.00 +HETATM 8 C 1 -2.900 2.504 -0.232 1.00 0.00 +HETATM 9 C 1 3.611 1.210 -0.042 1.00 0.00 +HETATM 10 C 1 4.094 0.909 -1.477 1.00 0.00 +HETATM 11 C 1 5.635 0.868 -1.503 1.00 0.00 +HETATM 12 C 1 3.590 1.996 -2.450 1.00 0.00 +HETATM 13 C 1 -2.686 0.573 1.305 1.00 0.00 +HETATM 14 O 1 -3.846 0.297 1.466 1.00 0.00 +HETATM 15 O 1 -1.792 0.321 2.277 1.00 0.00 +HETATM 16 H 1 -0.539 -0.948 -0.004 1.00 0.00 +HETATM 17 H 1 1.943 -0.945 -0.009 1.00 0.00 +HETATM 18 H 1 1.930 3.366 -0.006 1.00 0.00 +HETATM 19 H 1 -0.533 3.371 0.004 1.00 0.00 +HETATM 20 H 1 -2.536 0.461 -0.807 1.00 0.00 +HETATM 21 H 1 -2.546 2.944 -1.165 1.00 0.00 +HETATM 22 H 1 -2.676 3.171 0.600 1.00 0.00 +HETATM 23 H 1 -3.980 2.365 -0.292 1.00 0.00 +HETATM 24 H 1 3.986 0.442 0.635 1.00 0.00 +HETATM 25 H 1 3.990 2.181 0.277 1.00 0.00 +HETATM 26 H 1 3.707 -0.061 -1.792 1.00 0.00 +HETATM 27 H 1 5.991 0.094 -0.823 1.00 0.00 +HETATM 28 H 1 6.034 1.834 -1.192 1.00 0.00 +HETATM 29 H 1 5.978 0.645 -2.513 1.00 0.00 +HETATM 30 H 1 3.941 2.975 -2.122 1.00 0.00 +HETATM 31 H 1 2.500 1.993 -2.477 1.00 0.00 +HETATM 32 H 1 3.970 1.793 -3.451 1.00 0.00 +HETATM 33 H 1 -1.689 -0.648 2.383 1.00 0.00 +CONECT 1 2 2 6 16 +CONECT 2 1 1 3 17 +CONECT 3 2 4 4 9 +CONECT 4 3 3 5 18 +CONECT 5 4 6 6 19 +CONECT 6 1 5 5 7 +CONECT 7 6 8 13 20 +CONECT 8 7 21 22 23 +CONECT 9 3 10 24 25 +CONECT 10 9 11 12 26 +CONECT 11 10 27 28 29 +CONECT 12 10 30 31 32 +CONECT 13 7 14 14 15 +CONECT 14 13 13 +CONECT 15 13 33 +CONECT 16 1 +CONECT 17 2 +CONECT 18 4 +CONECT 19 5 +CONECT 20 7 +CONECT 21 8 +CONECT 22 8 +CONECT 23 8 +CONECT 24 9 +CONECT 25 9 +CONECT 26 10 +CONECT 27 11 +CONECT 28 11 +CONECT 29 11 +CONECT 30 12 +CONECT 31 12 +CONECT 32 12 +CONECT 33 15 +MASTER 0 0 0 0 0 0 0 0 33 0 33 0 +END diff --git a/hacks/images/molecules/lsd.pdb b/hacks/images/molecules/lsd.pdb new file mode 100644 index 0000000..7d24830 --- /dev/null +++ b/hacks/images/molecules/lsd.pdb @@ -0,0 +1,104 @@ +HEADER Lysergic acid diethylamide, a potent hallucinogen +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.397 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.012 1.258 0.000 1.00 0.00 +HETATM 4 C 1 1.246 2.433 -0.052 1.00 0.00 +HETATM 5 C 1 -0.155 2.405 -0.125 1.00 0.00 +HETATM 6 C 1 -0.773 1.155 -0.096 1.00 0.00 +HETATM 7 N 1 -2.065 0.769 -0.378 1.00 0.00 +HETATM 8 C 1 -2.092 -0.602 -0.503 1.00 0.00 +HETATM 9 C 1 -0.810 -1.103 -0.242 1.00 0.00 +HETATM 10 C 1 -0.159 -2.415 -0.700 1.00 0.00 +HETATM 11 C 1 1.178 -2.555 0.075 1.00 0.00 +HETATM 12 C 1 2.056 -1.321 -0.019 1.00 0.00 +HETATM 13 H 1 0.916 -2.675 1.126 1.00 0.00 +HETATM 14 N 1 1.899 -3.768 -0.346 1.00 0.00 +HETATM 15 C 1 3.394 -1.430 0.057 1.00 0.00 +HETATM 16 C 1 4.101 -2.765 0.134 1.00 0.00 +HETATM 17 C 1 3.115 -3.899 0.470 1.00 0.00 +HETATM 18 H 1 4.565 -2.960 -0.830 1.00 0.00 +HETATM 19 C 1 5.121 -2.704 1.237 1.00 0.00 +HETATM 20 O 1 4.720 -2.413 2.335 1.00 0.00 +HETATM 21 N 1 6.434 -3.000 1.089 1.00 0.00 +HETATM 22 C 1 7.305 -2.925 2.274 1.00 0.00 +HETATM 23 C 1 7.755 -4.340 2.686 1.00 0.00 +HETATM 24 C 1 7.047 -3.307 -0.215 1.00 0.00 +HETATM 25 C 1 6.736 -4.755 -0.646 1.00 0.00 +HETATM 26 H 1 3.094 1.350 0.014 1.00 0.00 +HETATM 27 H 1 1.757 3.398 -0.079 1.00 0.00 +HETATM 28 H 1 -0.732 3.319 -0.249 1.00 0.00 +HETATM 29 H 1 -2.858 1.432 -0.658 1.00 0.00 +HETATM 30 H 1 -2.917 -1.177 -0.924 1.00 0.00 +HETATM 31 H 1 0.025 -2.349 -1.772 1.00 0.00 +HETATM 32 H 1 -0.811 -3.260 -0.484 1.00 0.00 +HETATM 33 H 1 4.015 -0.538 0.044 1.00 0.00 +HETATM 34 H 1 2.844 -3.840 1.524 1.00 0.00 +HETATM 35 H 1 3.586 -4.865 0.286 1.00 0.00 +HETATM 36 H 1 6.768 -2.468 3.105 1.00 0.00 +HETATM 37 H 1 8.181 -2.318 2.047 1.00 0.00 +HETATM 38 H 1 8.376 -4.772 1.903 1.00 0.00 +HETATM 39 H 1 6.879 -4.969 2.844 1.00 0.00 +HETATM 40 H 1 8.332 -4.283 3.609 1.00 0.00 +HETATM 41 H 1 8.129 -3.199 -0.132 1.00 0.00 +HETATM 42 H 1 6.693 -2.606 -0.971 1.00 0.00 +HETATM 43 H 1 5.663 -4.894 -0.765 1.00 0.00 +HETATM 44 H 1 7.103 -5.451 0.107 1.00 0.00 +HETATM 45 H 1 7.230 -4.962 -1.595 1.00 0.00 +HETATM 46 C 1 2.198 -3.813 -1.786 1.00 0.00 +HETATM 47 H 1 2.586 -2.854 -2.128 1.00 0.00 +HETATM 48 H 1 1.292 -4.053 -2.342 1.00 0.00 +HETATM 49 H 1 2.936 -4.591 -1.982 1.00 0.00 +CONECT 1 2 2 6 9 +CONECT 2 1 1 3 12 +CONECT 3 2 4 4 26 +CONECT 4 3 3 5 27 +CONECT 5 4 6 6 28 +CONECT 6 1 5 5 7 +CONECT 7 6 8 29 +CONECT 8 7 9 9 30 +CONECT 9 1 8 8 10 +CONECT 10 9 11 31 32 +CONECT 11 10 12 13 14 +CONECT 12 2 11 15 15 +CONECT 13 11 +CONECT 14 11 17 46 +CONECT 15 12 12 16 33 +CONECT 16 15 17 18 19 +CONECT 17 14 16 34 35 +CONECT 18 16 +CONECT 19 16 20 20 21 +CONECT 20 19 19 +CONECT 21 19 22 24 +CONECT 22 21 23 36 37 +CONECT 23 22 38 39 40 +CONECT 24 21 25 41 42 +CONECT 25 24 43 44 45 +CONECT 26 3 +CONECT 27 4 +CONECT 28 5 +CONECT 29 7 +CONECT 30 8 +CONECT 31 10 +CONECT 32 10 +CONECT 33 15 +CONECT 34 17 +CONECT 35 17 +CONECT 36 22 +CONECT 37 22 +CONECT 38 23 +CONECT 39 23 +CONECT 40 23 +CONECT 41 24 +CONECT 42 24 +CONECT 43 25 +CONECT 44 25 +CONECT 45 25 +CONECT 46 14 47 48 49 +CONECT 47 46 +CONECT 48 46 +CONECT 49 46 +MASTER 0 0 0 0 0 0 0 0 49 0 49 0 +END diff --git a/hacks/images/molecules/menthol.pdb b/hacks/images/molecules/menthol.pdb new file mode 100644 index 0000000..c418688 --- /dev/null +++ b/hacks/images/molecules/menthol.pdb @@ -0,0 +1,69 @@ +HEADER Menthol: Mentha arvensis oil +COMPND menthol +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 O 1 1.431 0.000 0.000 1.00 0.00 +HETATM 3 C 1 -0.501 1.458 0.000 1.00 0.00 +HETATM 4 C 1 -2.042 1.485 -0.004 1.00 0.00 +HETATM 5 C 1 -2.576 0.746 1.240 1.00 0.00 +HETATM 6 C 1 -2.072 -0.710 1.236 1.00 0.00 +HETATM 7 C 1 -0.528 -0.726 1.258 1.00 0.00 +HETATM 8 C 1 -0.005 -2.181 1.381 1.00 0.00 +HETATM 9 C 1 1.486 -2.197 1.780 1.00 0.00 +HETATM 10 C 1 -0.183 -2.997 0.081 1.00 0.00 +HETATM 11 C 1 -2.539 2.945 0.003 1.00 0.00 +HETATM 12 H 1 -0.367 -0.497 -0.898 1.00 0.00 +HETATM 13 H 1 1.761 0.410 -0.806 1.00 0.00 +HETATM 14 H 1 -0.129 1.968 -0.889 1.00 0.00 +HETATM 15 H 1 -0.127 1.969 0.888 1.00 0.00 +HETATM 16 H 1 -2.409 0.987 -0.903 1.00 0.00 +HETATM 17 H 1 -3.666 0.750 1.224 1.00 0.00 +HETATM 18 H 1 -2.229 1.249 2.142 1.00 0.00 +HETATM 19 H 1 -2.440 -1.211 0.342 1.00 0.00 +HETATM 20 H 1 -2.455 -1.222 2.119 1.00 0.00 +HETATM 21 H 1 -0.200 -0.175 2.139 1.00 0.00 +HETATM 22 H 1 -0.565 -2.673 2.176 1.00 0.00 +HETATM 23 H 1 1.633 -1.600 2.680 1.00 0.00 +HETATM 24 H 1 2.100 -1.796 0.975 1.00 0.00 +HETATM 25 H 1 1.794 -3.223 1.980 1.00 0.00 +HETATM 26 H 1 0.434 -2.578 -0.713 1.00 0.00 +HETATM 27 H 1 -1.228 -2.993 -0.228 1.00 0.00 +HETATM 28 H 1 0.127 -4.026 0.261 1.00 0.00 +HETATM 29 H 1 -2.165 3.462 -0.880 1.00 0.00 +HETATM 30 H 1 -2.178 3.451 0.898 1.00 0.00 +HETATM 31 H 1 -3.629 2.960 -0.005 1.00 0.00 +CONECT 1 2 3 7 12 +CONECT 2 1 13 +CONECT 3 1 4 14 15 +CONECT 4 3 5 11 16 +CONECT 5 4 6 17 18 +CONECT 6 5 7 19 20 +CONECT 7 1 6 8 21 +CONECT 8 7 9 10 22 +CONECT 9 8 23 24 25 +CONECT 10 8 26 27 28 +CONECT 11 4 29 30 31 +CONECT 12 1 +CONECT 13 2 +CONECT 14 3 +CONECT 15 3 +CONECT 16 4 +CONECT 17 5 +CONECT 18 5 +CONECT 19 6 +CONECT 20 6 +CONECT 21 7 +CONECT 22 8 +CONECT 23 9 +CONECT 24 9 +CONECT 25 9 +CONECT 26 10 +CONECT 27 10 +CONECT 28 10 +CONECT 29 11 +CONECT 30 11 +CONECT 31 11 +MASTER 0 0 0 0 0 0 0 0 31 0 31 0 +END diff --git a/hacks/images/molecules/mescaline.pdb b/hacks/images/molecules/mescaline.pdb new file mode 100644 index 0000000..7143a22 --- /dev/null +++ b/hacks/images/molecules/mescaline.pdb @@ -0,0 +1,71 @@ +HEADER Mescaline: Peyote, an hallucinogen +COMPND jb12mesc +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Sep 20 16:26:54 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.098 1.213 0.000 1.00 0.00 +HETATM 4 C 1 1.399 2.424 -0.005 1.00 0.00 +HETATM 5 C 1 -0.001 2.422 0.013 1.00 0.00 +HETATM 6 C 1 -0.700 1.211 0.014 1.00 0.00 +HETATM 7 O 1 -2.062 1.209 0.026 1.00 0.00 +HETATM 8 C 1 -2.564 1.047 -1.282 1.00 0.00 +HETATM 9 O 1 -0.682 -1.180 -0.024 1.00 0.00 +HETATM 10 C 1 -0.867 -1.664 1.288 1.00 0.00 +HETATM 11 O 1 2.078 -1.180 -0.002 1.00 0.00 +HETATM 12 C 1 2.225 -1.657 -1.321 1.00 0.00 +HETATM 13 C 1 2.154 3.735 -0.007 1.00 0.00 +HETATM 14 C 1 2.388 4.190 1.447 1.00 0.00 +HETATM 15 N 1 3.124 5.464 1.464 1.00 0.00 +HETATM 16 H 1 3.188 1.207 0.000 1.00 0.00 +HETATM 17 H 1 -0.549 3.364 0.023 1.00 0.00 +HETATM 18 H 1 -2.231 0.093 -1.690 1.00 0.00 +HETATM 19 H 1 -2.208 1.859 -1.916 1.00 0.00 +HETATM 20 H 1 -3.653 1.064 -1.252 1.00 0.00 +HETATM 21 H 1 -1.432 -0.938 1.873 1.00 0.00 +HETATM 22 H 1 0.101 -1.837 1.758 1.00 0.00 +HETATM 23 H 1 -1.419 -2.603 1.248 1.00 0.00 +HETATM 24 H 1 2.775 -0.929 -1.917 1.00 0.00 +HETATM 25 H 1 1.244 -1.825 -1.765 1.00 0.00 +HETATM 26 H 1 2.777 -2.597 -1.303 1.00 0.00 +HETATM 27 H 1 1.574 4.490 -0.538 1.00 0.00 +HETATM 28 H 1 3.114 3.603 -0.507 1.00 0.00 +HETATM 29 H 1 2.966 3.432 1.976 1.00 0.00 +HETATM 30 H 1 1.427 4.321 1.944 1.00 0.00 +HETATM 31 H 1 2.590 6.179 0.982 1.00 0.00 +HETATM 32 H 1 4.024 5.350 1.012 1.00 0.00 +CONECT 1 2 2 6 9 +CONECT 2 1 1 3 11 +CONECT 3 2 4 4 16 +CONECT 4 3 3 5 13 +CONECT 5 4 6 6 17 +CONECT 6 1 5 5 7 +CONECT 7 6 8 +CONECT 8 7 18 19 20 +CONECT 9 1 10 +CONECT 10 9 21 22 23 +CONECT 11 2 12 +CONECT 12 11 24 25 26 +CONECT 13 4 14 27 28 +CONECT 14 13 15 29 30 +CONECT 15 14 31 32 +CONECT 16 3 +CONECT 17 5 +CONECT 18 8 +CONECT 19 8 +CONECT 20 8 +CONECT 21 10 +CONECT 22 10 +CONECT 23 10 +CONECT 24 12 +CONECT 25 12 +CONECT 26 12 +CONECT 27 13 +CONECT 28 13 +CONECT 29 14 +CONECT 30 14 +CONECT 31 15 +CONECT 32 15 +MASTER 0 0 0 0 0 0 0 0 32 0 32 0 +END diff --git a/hacks/images/molecules/methamphetamine.pdb b/hacks/images/molecules/methamphetamine.pdb new file mode 100644 index 0000000..0cf567d --- /dev/null +++ b/hacks/images/molecules/methamphetamine.pdb @@ -0,0 +1,88 @@ +HEADER Methamphetamine: D-Desoxyephedrine +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.100000 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.100000 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.100000 0.00000 +ATOM 1 C 1 0.729 4.473 -1.914 1.00 0.00 +ATOM 2 C 1 -0.451 3.821 -2.014 1.00 0.00 +ATOM 3 C 1 -0.995 3.421 -3.398 1.00 0.00 +ATOM 4 C 1 -0.293 3.722 -4.513 1.00 0.00 +ATOM 5 C 1 1.052 4.465 -4.399 1.00 0.00 +ATOM 6 C 1 1.529 4.816 -3.184 1.00 0.00 +ATOM 7 H 1 1.115 4.756 -0.934 1.00 0.00 +ATOM 8 C 1 -1.251 3.478 -0.743 1.00 0.00 +ATOM 9 H 1 -1.947 2.896 -3.478 1.00 0.00 +ATOM 10 H 1 -0.678 3.440 -5.492 1.00 0.00 +ATOM 11 H 1 1.618 4.708 -5.298 1.00 0.00 +ATOM 12 H 1 2.481 5.342 -3.104 1.00 0.00 +ATOM 13 C 1 -0.489 3.986 0.496 1.00 0.00 +ATOM 14 N 1 -1.279 3.647 1.750 1.00 0.00 +ATOM 15 H 1 -1.378 2.398 -0.674 1.00 0.00 +ATOM 19 H 1 -2.229 3.957 -0.790 1.00 0.00 +ATOM 20 H 1 0.489 3.507 0.542 1.00 0.00 +ATOM 21 C 1 -0.310 5.512 0.398 1.00 0.00 +ATOM 22 H 1 -1.403 2.587 1.817 1.00 0.00 +ATOM 23 C 1 -0.528 4.148 2.972 1.00 0.00 +ATOM 24 H 1 -0.401 5.229 2.903 1.00 0.00 +ATOM 25 H 1 0.451 3.670 3.019 1.00 0.00 +ATOM 26 H 1 -1.094 3.905 3.871 1.00 0.00 +ATOM 27 H 1 0.229 5.871 1.275 1.00 0.00 +ATOM 28 H 1 -1.288 5.991 0.352 1.00 0.00 +ATOM 29 H 1 0.256 5.755 -0.501 1.00 0.00 +TER 30 +CONECT 1 2 +CONECT 2 1 +CONECT 2 3 +CONECT 3 2 +CONECT 3 4 +CONECT 4 3 +CONECT 4 5 +CONECT 5 4 +CONECT 5 6 +CONECT 6 5 +CONECT 6 1 +CONECT 1 6 +CONECT 1 7 +CONECT 7 1 +CONECT 2 8 +CONECT 8 2 +CONECT 3 9 +CONECT 9 3 +CONECT 4 10 +CONECT 10 4 +CONECT 5 11 +CONECT 11 5 +CONECT 6 12 +CONECT 12 6 +CONECT 8 13 +CONECT 13 8 +CONECT 13 14 +CONECT 14 13 +CONECT 8 15 +CONECT 15 8 +CONECT 8 19 +CONECT 19 8 +CONECT 13 20 +CONECT 20 13 +CONECT 13 21 +CONECT 21 13 +CONECT 14 22 +CONECT 22 14 +CONECT 14 23 +CONECT 23 14 +CONECT 23 24 +CONECT 24 23 +CONECT 23 25 +CONECT 25 23 +CONECT 23 26 +CONECT 26 23 +CONECT 21 27 +CONECT 27 21 +CONECT 21 28 +CONECT 28 21 +CONECT 21 29 +CONECT 29 21 +MASTER 0 0 0 0 0 0 0 6 26 1 52 0 +END diff --git a/hacks/images/molecules/morphine.pdb b/hacks/images/molecules/morphine.pdb new file mode 100644 index 0000000..57ae154 --- /dev/null +++ b/hacks/images/molecules/morphine.pdb @@ -0,0 +1,87 @@ +HEADER Morphine, an opiate +COMPND al3058 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.106 1.211 0.000 1.00 0.00 +HETATM 4 C 1 1.444 2.446 -0.039 1.00 0.00 +HETATM 5 C 1 0.047 2.458 0.013 1.00 0.00 +HETATM 6 C 1 -0.629 1.243 0.051 1.00 0.00 +HETATM 7 C 1 -2.081 1.500 -0.228 1.00 0.00 +HETATM 8 C 1 -2.727 0.342 -0.999 1.00 0.00 +HETATM 9 C 1 -2.363 -0.953 -0.239 1.00 0.00 +HETATM 10 C 1 -0.832 -1.231 -0.285 1.00 0.00 +HETATM 11 C 1 -1.885 2.839 -0.975 1.00 0.00 +HETATM 12 C 1 -2.772 1.631 1.137 1.00 0.00 +HETATM 13 C 1 -2.525 0.318 1.912 1.00 0.00 +HETATM 14 N 1 -2.930 -0.855 1.119 1.00 0.00 +HETATM 15 C 1 -2.790 -2.096 1.899 1.00 0.00 +HETATM 16 H 1 -3.810 0.470 -0.978 1.00 0.00 +HETATM 17 C 1 -2.300 0.287 -2.447 1.00 0.00 +HETATM 18 C 1 -2.022 1.415 -3.116 1.00 0.00 +HETATM 19 C 1 -1.406 2.612 -2.428 1.00 0.00 +HETATM 20 H 1 -2.795 3.439 -0.953 1.00 0.00 +HETATM 21 O 1 -0.796 3.478 -0.328 1.00 0.00 +HETATM 22 H 1 -1.616 3.510 -3.009 1.00 0.00 +HETATM 23 O 1 0.011 2.407 -2.414 1.00 0.00 +HETATM 24 O 1 2.143 3.606 -0.184 1.00 0.00 +HETATM 25 H 1 1.942 -0.943 -0.066 1.00 0.00 +HETATM 26 H 1 3.195 1.192 -0.045 1.00 0.00 +HETATM 27 H 1 -2.861 -1.784 -0.739 1.00 0.00 +HETATM 28 H 1 -0.580 -1.568 -1.291 1.00 0.00 +HETATM 29 H 1 -0.568 -2.021 0.414 1.00 0.00 +HETATM 30 H 1 -3.842 1.788 0.997 1.00 0.00 +HETATM 31 H 1 -2.350 2.469 1.692 1.00 0.00 +HETATM 32 H 1 -3.107 0.346 2.833 1.00 0.00 +HETATM 33 H 1 -1.471 0.235 2.174 1.00 0.00 +HETATM 34 H 1 -3.461 -2.058 2.757 1.00 0.00 +HETATM 35 H 1 -1.767 -2.205 2.257 1.00 0.00 +HETATM 36 H 1 -3.054 -2.955 1.282 1.00 0.00 +HETATM 37 H 1 -2.529 -0.612 -3.019 1.00 0.00 +HETATM 38 H 1 -1.956 1.362 -4.203 1.00 0.00 +HETATM 39 H 1 0.343 2.320 -3.313 1.00 0.00 +HETATM 40 H 1 2.435 3.917 0.680 1.00 0.00 +CONECT 1 2 2 6 10 +CONECT 2 1 1 3 25 +CONECT 3 2 4 4 26 +CONECT 4 3 3 5 24 +CONECT 5 4 6 6 21 +CONECT 6 1 5 5 7 +CONECT 7 6 8 11 12 +CONECT 8 7 9 16 17 +CONECT 9 8 10 14 27 +CONECT 10 1 9 28 29 +CONECT 11 7 19 20 21 +CONECT 12 7 13 30 31 +CONECT 13 12 14 32 33 +CONECT 14 9 13 15 +CONECT 15 14 34 35 36 +CONECT 16 8 +CONECT 17 8 18 18 37 +CONECT 18 17 17 19 38 +CONECT 19 11 18 22 23 +CONECT 20 11 +CONECT 21 5 11 +CONECT 22 19 +CONECT 23 19 39 +CONECT 24 4 40 +CONECT 25 2 +CONECT 26 3 +CONECT 27 9 +CONECT 28 10 +CONECT 29 10 +CONECT 30 12 +CONECT 31 12 +CONECT 32 13 +CONECT 33 13 +CONECT 34 15 +CONECT 35 15 +CONECT 36 15 +CONECT 37 17 +CONECT 38 18 +CONECT 39 23 +CONECT 40 24 +MASTER 0 0 0 0 0 0 0 0 40 0 40 0 +END diff --git a/hacks/images/molecules/nicotine.pdb b/hacks/images/molecules/nicotine.pdb new file mode 100644 index 0000000..d429efe --- /dev/null +++ b/hacks/images/molecules/nicotine.pdb @@ -0,0 +1,59 @@ +HEADER Nicotine, an insecticide +COMPND nicotine +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.082 1.223 0.000 1.00 0.00 +HETATM 4 C 1 1.361 2.420 -0.060 1.00 0.00 +HETATM 5 C 1 -0.037 2.388 -0.103 1.00 0.00 +HETATM 6 N 1 -0.698 1.182 -0.064 1.00 0.00 +HETATM 7 C 1 2.135 -1.320 0.103 1.00 0.00 +HETATM 8 H 1 -0.543 -0.944 0.043 1.00 0.00 +HETATM 9 H 1 3.168 1.256 0.062 1.00 0.00 +HETATM 10 H 1 1.886 3.375 -0.067 1.00 0.00 +HETATM 11 H 1 -0.604 3.318 -0.148 1.00 0.00 +HETATM 12 H 1 2.087 -1.661 1.139 1.00 0.00 +HETATM 13 N 1 1.561 -2.374 -0.749 1.00 0.00 +HETATM 14 C 1 3.616 -1.255 -0.318 1.00 0.00 +HETATM 15 C 1 3.943 -2.708 -0.713 1.00 0.00 +HETATM 16 C 1 2.580 -3.434 -0.690 1.00 0.00 +HETATM 17 C 1 1.359 -1.946 -2.144 1.00 0.00 +HETATM 18 H 1 4.247 -0.910 0.502 1.00 0.00 +HETATM 19 H 1 3.736 -0.608 -1.187 1.00 0.00 +HETATM 20 H 1 4.627 -3.166 0.001 1.00 0.00 +HETATM 21 H 1 4.371 -2.732 -1.715 1.00 0.00 +HETATM 22 H 1 2.475 -3.968 0.255 1.00 0.00 +HETATM 23 H 1 2.490 -4.135 -1.520 1.00 0.00 +HETATM 24 H 1 2.299 -1.632 -2.594 1.00 0.00 +HETATM 25 H 1 0.648 -1.122 -2.190 1.00 0.00 +HETATM 26 H 1 0.956 -2.781 -2.717 1.00 0.00 +CONECT 1 2 2 6 8 +CONECT 2 1 1 3 7 +CONECT 3 2 4 4 9 +CONECT 4 3 3 5 10 +CONECT 5 4 6 6 11 +CONECT 6 1 5 5 +CONECT 7 2 12 13 14 +CONECT 8 1 +CONECT 9 3 +CONECT 10 4 +CONECT 11 5 +CONECT 12 7 +CONECT 13 7 16 17 +CONECT 14 7 15 18 19 +CONECT 15 14 16 20 21 +CONECT 16 13 15 22 23 +CONECT 17 13 24 25 26 +CONECT 18 14 +CONECT 19 14 +CONECT 20 15 +CONECT 21 15 +CONECT 22 16 +CONECT 23 16 +CONECT 24 17 +CONECT 25 17 +CONECT 26 17 +MASTER 0 0 0 0 0 0 0 0 26 0 26 0 +END diff --git a/hacks/images/molecules/novocaine.pdb b/hacks/images/molecules/novocaine.pdb new file mode 100644 index 0000000..0051f05 --- /dev/null +++ b/hacks/images/molecules/novocaine.pdb @@ -0,0 +1,81 @@ +HEADER Procaine: Novocaine, a local anesthetic +COMPND al3080 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.099 1.211 0.000 1.00 0.00 +HETATM 4 C 1 1.398 2.422 0.001 1.00 0.00 +HETATM 5 C 1 -0.001 2.421 0.002 1.00 0.00 +HETATM 6 C 1 -0.702 1.211 0.002 1.00 0.00 +HETATM 7 N 1 -2.104 1.210 0.003 1.00 0.00 +HETATM 8 C 1 3.511 1.212 0.000 1.00 0.00 +HETATM 9 O 1 4.107 2.255 -0.002 1.00 0.00 +HETATM 10 O 1 4.172 0.056 0.011 1.00 0.00 +HETATM 11 C 1 5.562 0.269 0.112 1.00 0.00 +HETATM 12 C 1 6.275 -1.096 0.162 1.00 0.00 +HETATM 13 H 1 -0.542 -0.946 0.000 1.00 0.00 +HETATM 14 H 1 1.942 -0.945 -0.001 1.00 0.00 +HETATM 15 H 1 1.940 3.368 0.001 1.00 0.00 +HETATM 16 H 1 -0.544 3.367 0.004 1.00 0.00 +HETATM 17 H 1 -2.613 0.334 0.002 1.00 0.00 +HETATM 18 H 1 5.776 0.831 1.021 1.00 0.00 +HETATM 19 H 1 5.912 0.827 -0.758 1.00 0.00 +HETATM 20 H 1 5.949 -1.682 -0.697 1.00 0.00 +HETATM 21 H 1 5.984 -1.614 1.076 1.00 0.00 +HETATM 22 N 1 7.741 -0.935 0.107 1.00 0.00 +HETATM 23 C 1 8.433 -2.206 -0.184 1.00 0.00 +HETATM 24 C 1 8.171 -3.279 0.896 1.00 0.00 +HETATM 25 C 1 8.301 -0.239 1.281 1.00 0.00 +HETATM 26 C 1 8.683 1.204 0.891 1.00 0.00 +HETATM 27 H 1 -2.613 2.087 0.004 1.00 0.00 +HETATM 28 H 1 9.505 -2.021 -0.249 1.00 0.00 +HETATM 29 H 1 8.091 -2.587 -1.146 1.00 0.00 +HETATM 30 H 1 7.118 -3.559 0.896 1.00 0.00 +HETATM 31 H 1 8.444 -2.898 1.879 1.00 0.00 +HETATM 32 H 1 8.770 -4.162 0.675 1.00 0.00 +HETATM 33 H 1 9.205 -0.743 1.624 1.00 0.00 +HETATM 34 H 1 7.579 -0.223 2.098 1.00 0.00 +HETATM 35 H 1 7.804 1.747 0.546 1.00 0.00 +HETATM 36 H 1 9.424 1.176 0.092 1.00 0.00 +HETATM 37 H 1 9.105 1.714 1.757 1.00 0.00 +CONECT 1 2 2 6 13 +CONECT 2 1 1 3 14 +CONECT 3 2 4 4 8 +CONECT 4 3 3 5 15 +CONECT 5 4 6 6 16 +CONECT 6 1 5 5 7 +CONECT 7 6 17 27 +CONECT 8 3 9 9 10 +CONECT 9 8 8 +CONECT 10 8 11 +CONECT 11 10 12 18 19 +CONECT 12 11 20 21 22 +CONECT 13 1 +CONECT 14 2 +CONECT 15 4 +CONECT 16 5 +CONECT 17 7 +CONECT 18 11 +CONECT 19 11 +CONECT 20 12 +CONECT 21 12 +CONECT 22 12 23 25 +CONECT 23 22 24 28 29 +CONECT 24 23 30 31 32 +CONECT 25 22 26 33 34 +CONECT 26 25 35 36 37 +CONECT 27 7 +CONECT 28 23 +CONECT 29 23 +CONECT 30 24 +CONECT 31 24 +CONECT 32 24 +CONECT 33 25 +CONECT 34 25 +CONECT 35 26 +CONECT 36 26 +CONECT 37 26 +MASTER 0 0 0 0 0 0 0 0 37 0 37 0 +END diff --git a/hacks/images/molecules/olestra.pdb b/hacks/images/molecules/olestra.pdb new file mode 100644 index 0000000..b155d2f --- /dev/null +++ b/hacks/images/molecules/olestra.pdb @@ -0,0 +1,913 @@ +HEADER Sucrose octaoleate: Olestra-like non-hydrolyzing fat +COMPND jb15oles +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Sep 20 16:26:54 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.543 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.023 1.465 0.000 1.00 0.00 +HETATM 4 C 1 1.448 2.115 1.276 1.00 0.00 +HETATM 5 C 1 -0.094 1.986 1.258 1.00 0.00 +HETATM 6 O 1 -0.446 0.620 1.189 1.00 0.00 +HETATM 7 O 1 -0.682 2.630 0.148 1.00 0.00 +HETATM 8 C 1 -0.713 4.011 -0.142 1.00 0.00 +HETATM 9 C 1 -1.600 4.135 -1.401 1.00 0.00 +HETATM 10 C 1 -1.324 4.924 0.946 1.00 0.00 +HETATM 11 O 1 0.576 4.533 -0.389 1.00 0.00 +HETATM 12 C 1 0.436 5.938 -0.395 1.00 0.00 +HETATM 13 C 1 -0.617 6.269 0.681 1.00 0.00 +HETATM 14 C 1 1.756 6.671 -0.084 1.00 0.00 +HETATM 15 O 1 2.227 6.278 1.183 1.00 0.00 +HETATM 16 O 1 -1.499 7.264 0.209 1.00 0.00 +HETATM 17 O 1 -1.029 4.475 2.250 1.00 0.00 +HETATM 18 O 1 -1.000 3.465 -2.486 1.00 0.00 +HETATM 19 C 1 -0.514 -1.457 -0.089 1.00 0.00 +HETATM 20 O 1 -1.922 -1.490 0.008 1.00 0.00 +HETATM 21 O 1 2.044 -0.707 -1.115 1.00 0.00 +HETATM 22 O 1 3.434 1.488 -0.024 1.00 0.00 +HETATM 23 O 1 1.870 3.459 1.361 1.00 0.00 +HETATM 24 C 1 -2.482 -2.432 -0.753 1.00 0.00 +HETATM 25 O 1 -3.315 -2.099 -1.556 1.00 0.00 +HETATM 26 C 1 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311 H 1 -7.365 2.332 -6.447 1.00 0.00 +HETATM 312 H 1 -7.105 2.569 -8.910 1.00 0.00 +HETATM 313 H 1 -7.275 4.333 -8.761 1.00 0.00 +HETATM 314 H 1 -9.553 4.035 -7.808 1.00 0.00 +HETATM 315 H 1 -9.385 2.270 -7.955 1.00 0.00 +HETATM 316 H 1 -8.852 3.405 -10.623 1.00 0.00 +HETATM 317 H 1 -11.195 3.293 -11.162 1.00 0.00 +HETATM 318 H 1 -11.879 3.949 -8.362 1.00 0.00 +HETATM 319 H 1 -11.753 2.177 -8.477 1.00 0.00 +HETATM 320 H 1 -13.398 2.184 -10.347 1.00 0.00 +HETATM 321 H 1 -13.526 3.954 -10.227 1.00 0.00 +HETATM 322 H 1 -14.340 3.732 -7.880 1.00 0.00 +HETATM 323 H 1 -14.217 1.964 -8.007 1.00 0.00 +HETATM 324 H 1 -15.880 1.984 -9.865 1.00 0.00 +HETATM 325 H 1 -16.006 3.752 -9.729 1.00 0.00 +HETATM 326 H 1 -16.797 3.511 -7.377 1.00 0.00 +HETATM 327 H 1 -16.675 1.743 -7.519 1.00 0.00 +HETATM 328 H 1 -18.353 1.777 -9.361 1.00 0.00 +HETATM 329 H 1 -18.478 3.545 -9.212 1.00 0.00 +HETATM 330 H 1 -0.105 8.848 1.652 1.00 0.00 +HETATM 331 H 1 -1.308 8.997 2.950 1.00 0.00 +HETATM 332 H 1 -2.576 10.642 1.584 1.00 0.00 +HETATM 333 H 1 -1.400 10.458 0.262 1.00 0.00 +HETATM 334 H 1 0.416 11.272 1.765 1.00 0.00 +HETATM 335 H 1 -0.761 11.465 3.082 1.00 0.00 +HETATM 336 H 1 -2.016 13.126 1.716 1.00 0.00 +HETATM 337 H 1 -0.839 12.933 0.398 1.00 0.00 +HETATM 338 H 1 0.978 13.741 1.894 1.00 0.00 +HETATM 339 H 1 -0.189 13.915 3.224 1.00 0.00 +HETATM 340 H 1 -1.473 15.574 1.885 1.00 0.00 +HETATM 341 H 1 -0.309 15.403 0.553 1.00 0.00 +HETATM 342 H 1 1.512 16.236 2.027 1.00 0.00 +HETATM 343 H 1 0.356 16.395 3.372 1.00 0.00 +HETATM 344 H 1 -0.793 17.892 1.125 1.00 0.00 +HETATM 345 H 1 0.403 19.871 1.743 1.00 0.00 +HETATM 346 H 1 2.729 18.261 2.583 1.00 0.00 +HETATM 347 H 1 1.666 18.429 4.003 1.00 0.00 +HETATM 348 H 1 1.680 20.901 3.718 1.00 0.00 +HETATM 349 H 1 2.733 20.734 2.297 1.00 0.00 +HETATM 350 H 1 4.496 19.701 3.725 1.00 0.00 +HETATM 351 H 1 3.443 19.879 5.148 1.00 0.00 +HETATM 352 H 1 3.412 22.349 4.815 1.00 0.00 +HETATM 353 H 1 4.461 22.170 3.391 1.00 0.00 +HETATM 354 H 1 6.241 21.182 4.827 1.00 0.00 +HETATM 355 H 1 5.192 21.369 6.251 1.00 0.00 +HETATM 356 H 1 5.138 23.834 5.886 1.00 0.00 +HETATM 357 H 1 6.186 23.646 4.463 1.00 0.00 +HETATM 358 H 1 -2.234 3.917 4.760 1.00 0.00 +HETATM 359 H 1 -3.391 3.970 3.410 1.00 0.00 +HETATM 360 H 1 -3.999 6.312 4.032 1.00 0.00 +HETATM 361 H 1 -2.855 6.243 5.391 1.00 0.00 +HETATM 362 H 1 -4.143 4.340 6.369 1.00 0.00 +HETATM 363 H 1 -5.294 4.431 5.018 1.00 0.00 +HETATM 364 H 1 -5.887 6.762 5.689 1.00 0.00 +HETATM 365 H 1 -4.741 6.657 7.044 1.00 0.00 +HETATM 366 H 1 -6.034 4.719 7.961 1.00 0.00 +HETATM 367 H 1 -7.201 4.881 6.631 1.00 0.00 +HETATM 368 H 1 -7.762 7.185 7.405 1.00 0.00 +HETATM 369 H 1 -6.577 7.027 8.721 1.00 0.00 +HETATM 370 H 1 -7.858 5.057 9.599 1.00 0.00 +HETATM 371 H 1 -9.075 5.305 8.334 1.00 0.00 +HETATM 372 H 1 -8.416 7.259 10.676 1.00 0.00 +HETATM 373 H 1 -10.661 7.994 10.389 1.00 0.00 +HETATM 374 H 1 -11.324 5.660 8.731 1.00 0.00 +HETATM 375 H 1 -10.692 6.909 7.628 1.00 0.00 +HETATM 376 H 1 -12.360 8.530 8.520 1.00 0.00 +HETATM 377 H 1 -12.985 7.281 9.620 1.00 0.00 +HETATM 378 H 1 -13.603 5.869 7.659 1.00 0.00 +HETATM 379 H 1 -12.992 7.129 6.563 1.00 0.00 +HETATM 380 H 1 -14.657 8.738 7.488 1.00 0.00 +HETATM 381 H 1 -15.267 7.476 8.582 1.00 0.00 +HETATM 382 H 1 -15.891 6.077 6.614 1.00 0.00 +HETATM 383 H 1 -15.293 7.348 5.524 1.00 0.00 +HETATM 384 H 1 -16.964 8.939 6.466 1.00 0.00 +HETATM 385 H 1 -17.561 7.667 7.556 1.00 0.00 +HETATM 386 H 1 4.947 7.200 1.566 1.00 0.00 +HETATM 387 H 1 4.294 6.092 2.798 1.00 0.00 +HETATM 388 H 1 3.737 8.034 4.255 1.00 0.00 +HETATM 389 H 1 4.363 9.148 3.021 1.00 0.00 +HETATM 390 H 1 6.629 8.137 3.256 1.00 0.00 +HETATM 391 H 1 6.005 7.031 4.501 1.00 0.00 +HETATM 392 H 1 5.382 8.976 5.924 1.00 0.00 +HETATM 393 H 1 5.977 10.088 4.673 1.00 0.00 +HETATM 394 H 1 8.269 9.137 4.920 1.00 0.00 +HETATM 395 H 1 7.673 8.038 6.185 1.00 0.00 +HETATM 396 H 1 7.001 9.993 7.571 1.00 0.00 +HETATM 397 H 1 7.579 11.095 6.302 1.00 0.00 +HETATM 398 H 1 9.884 10.192 6.570 1.00 0.00 +HETATM 399 H 1 9.304 9.100 7.851 1.00 0.00 +HETATM 400 H 1 8.493 11.861 8.565 1.00 0.00 +HETATM 401 H 1 10.536 12.152 9.787 1.00 0.00 +HETATM 402 H 1 11.947 10.429 7.821 1.00 0.00 +HETATM 403 H 1 11.362 9.399 9.150 1.00 0.00 +HETATM 404 H 1 12.509 10.880 10.795 1.00 0.00 +HETATM 405 H 1 13.103 11.896 9.462 1.00 0.00 +HETATM 406 H 1 14.343 9.946 8.529 1.00 0.00 +HETATM 407 H 1 13.743 8.930 9.859 1.00 0.00 +HETATM 408 H 1 14.872 10.428 11.505 1.00 0.00 +HETATM 409 H 1 15.489 11.425 10.168 1.00 0.00 +HETATM 410 H 1 16.727 9.459 9.273 1.00 0.00 +HETATM 411 H 1 16.099 8.457 10.601 1.00 0.00 +HETATM 412 H 1 17.219 9.951 12.254 1.00 0.00 +HETATM 413 H 1 17.860 10.940 10.923 1.00 0.00 +HETATM 414 H 1 19.093 8.960 10.046 1.00 0.00 +HETATM 415 H 1 18.446 7.968 11.372 1.00 0.00 +HETATM 416 H 1 19.573 9.448 13.030 1.00 0.00 +HETATM 417 H 1 20.221 10.440 11.703 1.00 0.00 +HETATM 418 H 1 20.748 8.752 11.891 1.00 0.00 +HETATM 419 H 1 6.625 -11.535 12.006 1.00 0.00 +HETATM 420 H 1 7.653 -10.282 12.735 1.00 0.00 +HETATM 421 H 1 9.075 -12.048 13.767 1.00 0.00 +HETATM 422 H 1 8.046 -13.303 13.036 1.00 0.00 +HETATM 423 H 1 7.378 -12.215 14.274 1.00 0.00 +HETATM 424 H 1 -2.762 -20.465 -4.223 1.00 0.00 +HETATM 425 H 1 -3.052 -20.802 -2.502 1.00 0.00 +HETATM 426 H 1 -4.423 -22.213 -4.847 1.00 0.00 +HETATM 427 H 1 -4.714 -22.551 -3.124 1.00 0.00 +HETATM 428 H 1 -3.123 -22.895 -3.842 1.00 0.00 +HETATM 429 H 1 3.124 -5.987 17.380 1.00 0.00 +HETATM 430 H 1 1.964 -6.995 16.486 1.00 0.00 +HETATM 431 H 1 0.758 -7.491 18.610 1.00 0.00 +HETATM 432 H 1 1.921 -6.484 19.504 1.00 0.00 +HETATM 433 H 1 2.464 -7.981 18.713 1.00 0.00 +HETATM 434 H 1 5.023 17.135 -10.744 1.00 0.00 +HETATM 435 H 1 4.500 15.996 -12.005 1.00 0.00 +HETATM 436 H 1 6.079 17.053 -13.616 1.00 0.00 +HETATM 437 H 1 6.604 18.192 -12.354 1.00 0.00 +HETATM 438 H 1 4.935 18.248 -12.965 1.00 0.00 +HETATM 439 H 1 7.973 22.680 5.906 1.00 0.00 +HETATM 440 H 1 6.926 22.873 7.330 1.00 0.00 +HETATM 441 H 1 6.871 25.336 6.956 1.00 0.00 +HETATM 442 H 1 7.919 25.143 5.532 1.00 0.00 +HETATM 443 H 1 8.540 24.757 7.153 1.00 0.00 +HETATM 444 H 1 -19.255 3.289 -6.856 1.00 0.00 +HETATM 445 H 1 -19.135 1.523 -7.009 1.00 0.00 +HETATM 446 H 1 -20.826 1.565 -8.838 1.00 0.00 +HETATM 447 H 1 -20.947 3.334 -8.684 1.00 0.00 +HETATM 448 H 1 -21.476 2.286 -7.348 1.00 0.00 +HETATM 449 H 1 -18.187 6.275 5.583 1.00 0.00 +HETATM 450 H 1 -17.597 7.553 4.497 1.00 0.00 +HETATM 451 H 1 -19.276 9.132 5.443 1.00 0.00 +HETATM 452 H 1 -19.866 7.853 6.529 1.00 0.00 +HETATM 453 H 1 -20.065 7.687 4.770 1.00 0.00 +CONECT 1 2 6 19 176 +CONECT 2 1 3 21 177 +CONECT 3 2 4 22 178 +CONECT 4 3 5 23 179 +CONECT 5 4 6 7 180 +CONECT 6 1 5 +CONECT 7 5 8 +CONECT 8 7 9 10 11 +CONECT 9 8 18 181 182 +CONECT 10 8 13 17 183 +CONECT 11 8 12 +CONECT 12 11 13 14 184 +CONECT 13 10 12 16 185 +CONECT 14 12 15 186 187 +CONECT 15 14 143 +CONECT 16 13 109 +CONECT 17 10 126 +CONECT 18 9 92 +CONECT 19 1 20 188 189 +CONECT 20 19 24 +CONECT 21 2 41 +CONECT 22 3 58 +CONECT 23 4 75 +CONECT 24 20 25 25 26 +CONECT 25 24 24 +CONECT 26 24 27 190 191 +CONECT 27 26 28 192 193 +CONECT 28 27 29 194 195 +CONECT 29 28 30 196 197 +CONECT 30 29 31 198 199 +CONECT 31 30 32 200 201 +CONECT 32 31 33 202 203 +CONECT 33 32 34 34 204 +CONECT 34 33 33 35 205 +CONECT 35 34 36 206 207 +CONECT 36 35 37 208 209 +CONECT 37 36 38 210 211 +CONECT 38 37 39 212 213 +CONECT 39 38 40 214 215 +CONECT 40 39 164 216 217 +CONECT 41 21 42 42 43 +CONECT 42 41 41 +CONECT 43 41 44 218 219 +CONECT 44 43 45 220 221 +CONECT 45 44 46 222 223 +CONECT 46 45 47 224 225 +CONECT 47 46 48 226 227 +CONECT 48 47 49 228 229 +CONECT 49 48 50 230 231 +CONECT 50 49 51 51 232 +CONECT 51 50 50 52 233 +CONECT 52 51 53 234 235 +CONECT 53 52 54 236 237 +CONECT 54 53 55 238 239 +CONECT 55 54 56 240 241 +CONECT 56 55 57 242 243 +CONECT 57 56 162 244 245 +CONECT 58 22 59 59 60 +CONECT 59 58 58 +CONECT 60 58 61 246 247 +CONECT 61 60 62 248 249 +CONECT 62 61 63 250 251 +CONECT 63 62 64 252 253 +CONECT 64 63 65 254 255 +CONECT 65 64 66 256 257 +CONECT 66 65 67 258 259 +CONECT 67 66 68 68 260 +CONECT 68 67 67 69 261 +CONECT 69 68 70 262 263 +CONECT 70 69 71 264 265 +CONECT 71 70 72 266 267 +CONECT 72 71 73 268 269 +CONECT 73 72 74 270 271 +CONECT 74 73 168 272 273 +CONECT 75 23 76 76 77 +CONECT 76 75 75 +CONECT 77 75 78 274 275 +CONECT 78 77 79 276 277 +CONECT 79 78 80 278 279 +CONECT 80 79 81 280 281 +CONECT 81 80 82 282 283 +CONECT 82 81 83 284 285 +CONECT 83 82 84 286 287 +CONECT 84 83 85 85 288 +CONECT 85 84 84 86 289 +CONECT 86 85 87 290 291 +CONECT 87 86 88 292 293 +CONECT 88 87 89 294 295 +CONECT 89 88 90 296 297 +CONECT 90 89 91 298 299 +CONECT 91 90 166 300 301 +CONECT 92 18 93 93 94 +CONECT 93 92 92 +CONECT 94 92 95 302 303 +CONECT 95 94 96 304 305 +CONECT 96 95 97 306 307 +CONECT 97 96 98 308 309 +CONECT 98 97 99 310 311 +CONECT 99 98 100 312 313 +CONECT 100 99 101 314 315 +CONECT 101 100 102 102 316 +CONECT 102 101 101 103 317 +CONECT 103 102 104 318 319 +CONECT 104 103 105 320 321 +CONECT 105 104 106 322 323 +CONECT 106 105 107 324 325 +CONECT 107 106 108 326 327 +CONECT 108 107 172 328 329 +CONECT 109 16 110 110 111 +CONECT 110 109 109 +CONECT 111 109 112 330 331 +CONECT 112 111 113 332 333 +CONECT 113 112 114 334 335 +CONECT 114 113 115 336 337 +CONECT 115 114 116 338 339 +CONECT 116 115 117 340 341 +CONECT 117 116 118 342 343 +CONECT 118 117 119 119 344 +CONECT 119 118 118 120 345 +CONECT 120 119 121 346 347 +CONECT 121 120 122 348 349 +CONECT 122 121 123 350 351 +CONECT 123 122 124 352 353 +CONECT 124 123 125 354 355 +CONECT 125 124 170 356 357 +CONECT 126 17 127 127 128 +CONECT 127 126 126 +CONECT 128 126 129 358 359 +CONECT 129 128 130 360 361 +CONECT 130 129 131 362 363 +CONECT 131 130 132 364 365 +CONECT 132 131 133 366 367 +CONECT 133 132 134 368 369 +CONECT 134 133 135 370 371 +CONECT 135 134 136 136 372 +CONECT 136 135 135 137 373 +CONECT 137 136 138 374 375 +CONECT 138 137 139 376 377 +CONECT 139 138 140 378 379 +CONECT 140 139 141 380 381 +CONECT 141 140 142 382 383 +CONECT 142 141 174 384 385 +CONECT 143 15 144 144 145 +CONECT 144 143 143 +CONECT 145 143 146 386 387 +CONECT 146 145 147 388 389 +CONECT 147 146 148 390 391 +CONECT 148 147 149 392 393 +CONECT 149 148 150 394 395 +CONECT 150 149 151 396 397 +CONECT 151 150 152 398 399 +CONECT 152 151 153 153 400 +CONECT 153 152 152 154 401 +CONECT 154 153 155 402 403 +CONECT 155 154 156 404 405 +CONECT 156 155 157 406 407 +CONECT 157 156 158 408 409 +CONECT 158 157 159 410 411 +CONECT 159 158 160 412 413 +CONECT 160 159 161 414 415 +CONECT 161 160 416 417 418 +CONECT 162 57 163 419 420 +CONECT 163 162 421 422 423 +CONECT 164 40 165 424 425 +CONECT 165 164 426 427 428 +CONECT 166 91 167 429 430 +CONECT 167 166 431 432 433 +CONECT 168 74 169 434 435 +CONECT 169 168 436 437 438 +CONECT 170 125 171 439 440 +CONECT 171 170 441 442 443 +CONECT 172 108 173 444 445 +CONECT 173 172 446 447 448 +CONECT 174 142 175 449 450 +CONECT 175 174 451 452 453 +CONECT 176 1 +CONECT 177 2 +CONECT 178 3 +CONECT 179 4 +CONECT 180 5 +CONECT 181 9 +CONECT 182 9 +CONECT 183 10 +CONECT 184 12 +CONECT 185 13 +CONECT 186 14 +CONECT 187 14 +CONECT 188 19 +CONECT 189 19 +CONECT 190 26 +CONECT 191 26 +CONECT 192 27 +CONECT 193 27 +CONECT 194 28 +CONECT 195 28 +CONECT 196 29 +CONECT 197 29 +CONECT 198 30 +CONECT 199 30 +CONECT 200 31 +CONECT 201 31 +CONECT 202 32 +CONECT 203 32 +CONECT 204 33 +CONECT 205 34 +CONECT 206 35 +CONECT 207 35 +CONECT 208 36 +CONECT 209 36 +CONECT 210 37 +CONECT 211 37 +CONECT 212 38 +CONECT 213 38 +CONECT 214 39 +CONECT 215 39 +CONECT 216 40 +CONECT 217 40 +CONECT 218 43 +CONECT 219 43 +CONECT 220 44 +CONECT 221 44 +CONECT 222 45 +CONECT 223 45 +CONECT 224 46 +CONECT 225 46 +CONECT 226 47 +CONECT 227 47 +CONECT 228 48 +CONECT 229 48 +CONECT 230 49 +CONECT 231 49 +CONECT 232 50 +CONECT 233 51 +CONECT 234 52 +CONECT 235 52 +CONECT 236 53 +CONECT 237 53 +CONECT 238 54 +CONECT 239 54 +CONECT 240 55 +CONECT 241 55 +CONECT 242 56 +CONECT 243 56 +CONECT 244 57 +CONECT 245 57 +CONECT 246 60 +CONECT 247 60 +CONECT 248 61 +CONECT 249 61 +CONECT 250 62 +CONECT 251 62 +CONECT 252 63 +CONECT 253 63 +CONECT 254 64 +CONECT 255 64 +CONECT 256 65 +CONECT 257 65 +CONECT 258 66 +CONECT 259 66 +CONECT 260 67 +CONECT 261 68 +CONECT 262 69 +CONECT 263 69 +CONECT 264 70 +CONECT 265 70 +CONECT 266 71 +CONECT 267 71 +CONECT 268 72 +CONECT 269 72 +CONECT 270 73 +CONECT 271 73 +CONECT 272 74 +CONECT 273 74 +CONECT 274 77 +CONECT 275 77 +CONECT 276 78 +CONECT 277 78 +CONECT 278 79 +CONECT 279 79 +CONECT 280 80 +CONECT 281 80 +CONECT 282 81 +CONECT 283 81 +CONECT 284 82 +CONECT 285 82 +CONECT 286 83 +CONECT 287 83 +CONECT 288 84 +CONECT 289 85 +CONECT 290 86 +CONECT 291 86 +CONECT 292 87 +CONECT 293 87 +CONECT 294 88 +CONECT 295 88 +CONECT 296 89 +CONECT 297 89 +CONECT 298 90 +CONECT 299 90 +CONECT 300 91 +CONECT 301 91 +CONECT 302 94 +CONECT 303 94 +CONECT 304 95 +CONECT 305 95 +CONECT 306 96 +CONECT 307 96 +CONECT 308 97 +CONECT 309 97 +CONECT 310 98 +CONECT 311 98 +CONECT 312 99 +CONECT 313 99 +CONECT 314 100 +CONECT 315 100 +CONECT 316 101 +CONECT 317 102 +CONECT 318 103 +CONECT 319 103 +CONECT 320 104 +CONECT 321 104 +CONECT 322 105 +CONECT 323 105 +CONECT 324 106 +CONECT 325 106 +CONECT 326 107 +CONECT 327 107 +CONECT 328 108 +CONECT 329 108 +CONECT 330 111 +CONECT 331 111 +CONECT 332 112 +CONECT 333 112 +CONECT 334 113 +CONECT 335 113 +CONECT 336 114 +CONECT 337 114 +CONECT 338 115 +CONECT 339 115 +CONECT 340 116 +CONECT 341 116 +CONECT 342 117 +CONECT 343 117 +CONECT 344 118 +CONECT 345 119 +CONECT 346 120 +CONECT 347 120 +CONECT 348 121 +CONECT 349 121 +CONECT 350 122 +CONECT 351 122 +CONECT 352 123 +CONECT 353 123 +CONECT 354 124 +CONECT 355 124 +CONECT 356 125 +CONECT 357 125 +CONECT 358 128 +CONECT 359 128 +CONECT 360 129 +CONECT 361 129 +CONECT 362 130 +CONECT 363 130 +CONECT 364 131 +CONECT 365 131 +CONECT 366 132 +CONECT 367 132 +CONECT 368 133 +CONECT 369 133 +CONECT 370 134 +CONECT 371 134 +CONECT 372 135 +CONECT 373 136 +CONECT 374 137 +CONECT 375 137 +CONECT 376 138 +CONECT 377 138 +CONECT 378 139 +CONECT 379 139 +CONECT 380 140 +CONECT 381 140 +CONECT 382 141 +CONECT 383 141 +CONECT 384 142 +CONECT 385 142 +CONECT 386 145 +CONECT 387 145 +CONECT 388 146 +CONECT 389 146 +CONECT 390 147 +CONECT 391 147 +CONECT 392 148 +CONECT 393 148 +CONECT 394 149 +CONECT 395 149 +CONECT 396 150 +CONECT 397 150 +CONECT 398 151 +CONECT 399 151 +CONECT 400 152 +CONECT 401 153 +CONECT 402 154 +CONECT 403 154 +CONECT 404 155 +CONECT 405 155 +CONECT 406 156 +CONECT 407 156 +CONECT 408 157 +CONECT 409 157 +CONECT 410 158 +CONECT 411 158 +CONECT 412 159 +CONECT 413 159 +CONECT 414 160 +CONECT 415 160 +CONECT 416 161 +CONECT 417 161 +CONECT 418 161 +CONECT 419 162 +CONECT 420 162 +CONECT 421 163 +CONECT 422 163 +CONECT 423 163 +CONECT 424 164 +CONECT 425 164 +CONECT 426 165 +CONECT 427 165 +CONECT 428 165 +CONECT 429 166 +CONECT 430 166 +CONECT 431 167 +CONECT 432 167 +CONECT 433 167 +CONECT 434 168 +CONECT 435 168 +CONECT 436 169 +CONECT 437 169 +CONECT 438 169 +CONECT 439 170 +CONECT 440 170 +CONECT 441 171 +CONECT 442 171 +CONECT 443 171 +CONECT 444 172 +CONECT 445 172 +CONECT 446 173 +CONECT 447 173 +CONECT 448 173 +CONECT 449 174 +CONECT 450 174 +CONECT 451 175 +CONECT 452 175 +CONECT 453 175 +MASTER 0 0 0 0 0 0 0 0 453 0 453 0 +END diff --git a/hacks/images/molecules/penicillin.pdb b/hacks/images/molecules/penicillin.pdb new file mode 100644 index 0000000..54732f5 --- /dev/null +++ b/hacks/images/molecules/penicillin.pdb @@ -0,0 +1,89 @@ +HEADER Penicillin G, an antibiotic +COMPND al3077 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 +HETATM 3 C 1 1.415 1.509 0.000 1.00 0.00 +HETATM 4 O 1 2.209 2.398 -0.083 1.00 0.00 +HETATM 5 N 1 0.066 1.475 0.061 1.00 0.00 +HETATM 6 N 1 2.125 -0.528 1.243 1.00 0.00 +HETATM 7 C 1 2.235 -1.858 1.457 1.00 0.00 +HETATM 8 O 1 2.669 -2.251 2.509 1.00 0.00 +HETATM 9 C 1 1.827 -2.860 0.414 1.00 0.00 +HETATM 10 C 1 1.446 -4.153 1.098 1.00 0.00 +HETATM 11 C 1 0.143 -4.328 1.578 1.00 0.00 +HETATM 12 C 1 -0.216 -5.521 2.214 1.00 0.00 +HETATM 13 C 1 0.729 -6.540 2.373 1.00 0.00 +HETATM 14 C 1 2.034 -6.363 1.902 1.00 0.00 +HETATM 15 C 1 2.393 -5.168 1.268 1.00 0.00 +HETATM 16 S 1 -0.818 -0.450 1.519 1.00 0.00 +HETATM 17 C 1 -1.605 1.127 1.810 1.00 0.00 +HETATM 18 C 1 -1.800 1.394 3.317 1.00 0.00 +HETATM 19 C 1 -2.966 1.138 1.082 1.00 0.00 +HETATM 20 C 1 -0.629 2.147 1.173 1.00 0.00 +HETATM 21 C 1 -1.351 3.368 0.682 1.00 0.00 +HETATM 22 O 1 -1.537 3.505 -0.499 1.00 0.00 +HETATM 23 O 1 -2.048 4.114 1.557 1.00 0.00 +HETATM 24 H 1 -0.466 -0.363 -0.916 1.00 0.00 +HETATM 25 H 1 1.982 -0.387 -0.919 1.00 0.00 +HETATM 26 H 1 2.409 0.115 1.973 1.00 0.00 +HETATM 27 H 1 2.660 -3.033 -0.268 1.00 0.00 +HETATM 28 H 1 0.971 -2.493 -0.151 1.00 0.00 +HETATM 29 H 1 -0.596 -3.536 1.454 1.00 0.00 +HETATM 30 H 1 -1.232 -5.657 2.584 1.00 0.00 +HETATM 31 H 1 0.449 -7.470 2.868 1.00 0.00 +HETATM 32 H 1 2.772 -7.155 2.030 1.00 0.00 +HETATM 33 H 1 3.412 -5.032 0.906 1.00 0.00 +HETATM 34 H 1 -0.839 1.345 3.829 1.00 0.00 +HETATM 35 H 1 -2.470 0.644 3.739 1.00 0.00 +HETATM 36 H 1 -2.233 2.384 3.459 1.00 0.00 +HETATM 37 H 1 -3.586 0.322 1.454 1.00 0.00 +HETATM 38 H 1 -2.811 1.012 0.010 1.00 0.00 +HETATM 39 H 1 -3.480 2.082 1.263 1.00 0.00 +HETATM 40 H 1 0.108 2.446 1.919 1.00 0.00 +HETATM 41 H 1 -2.798 4.548 1.098 1.00 0.00 +CONECT 1 2 5 16 24 +CONECT 2 1 3 6 25 +CONECT 3 2 4 4 5 +CONECT 4 3 3 +CONECT 5 1 3 20 +CONECT 6 2 7 26 +CONECT 7 6 8 8 9 +CONECT 8 7 7 +CONECT 9 7 10 27 28 +CONECT 10 9 11 11 15 +CONECT 11 10 10 12 29 +CONECT 12 11 13 13 30 +CONECT 13 12 12 14 31 +CONECT 14 13 15 15 32 +CONECT 15 10 14 14 33 +CONECT 16 1 17 +CONECT 17 16 18 19 20 +CONECT 18 17 34 35 36 +CONECT 19 17 37 38 39 +CONECT 20 5 17 21 40 +CONECT 21 20 22 22 23 +CONECT 22 21 21 +CONECT 23 21 41 +CONECT 24 1 +CONECT 25 2 +CONECT 26 6 +CONECT 27 9 +CONECT 28 9 +CONECT 29 11 +CONECT 30 12 +CONECT 31 13 +CONECT 32 14 +CONECT 33 15 +CONECT 34 18 +CONECT 35 18 +CONECT 36 18 +CONECT 37 19 +CONECT 38 19 +CONECT 39 19 +CONECT 40 20 +CONECT 41 23 +MASTER 0 0 0 0 0 0 0 0 41 0 41 0 +END diff --git a/hacks/images/molecules/salvinorin.pdb b/hacks/images/molecules/salvinorin.pdb new file mode 100644 index 0000000..6ac445b --- /dev/null +++ b/hacks/images/molecules/salvinorin.pdb @@ -0,0 +1,92 @@ +HEADER Salvinorin A: A dissociative hallucinogen, kappa opioid receptor agonist +ATOM 1 O 0 -1.578 3.509 1.054 0.00 0.00 O+0 +ATOM 2 O 0 -0.661 -3.341 -1.950 0.00 0.00 O+0 +ATOM 3 O 0 -0.961 -0.736 -2.292 0.00 0.00 O+0 +ATOM 4 O 0 0.223 4.284 1.789 0.00 0.00 O+0 +ATOM 5 O 0 4.133 -2.520 1.067 0.00 0.00 O+0 +ATOM 6 O 0 4.305 -2.225 -1.047 0.00 0.00 O+0 +ATOM 7 O 0 -5.473 1.972 2.519 0.00 0.00 O+0 +ATOM 8 O 0 -1.864 -4.598 -3.067 0.00 0.00 O+0 +ATOM 9 C 0 1.875 -0.263 -0.355 0.00 0.00 C+0 +ATOM 10 C 0 -0.335 1.379 -0.322 0.00 0.00 C+0 +ATOM 11 C 0 0.290 -0.090 -0.402 0.00 0.00 C+0 +ATOM 12 C 0 0.295 2.080 0.949 0.00 0.00 C+0 +ATOM 13 C 0 2.416 0.613 0.838 0.00 0.00 C+0 +ATOM 14 C 0 2.218 -1.798 -0.082 0.00 0.00 C+0 +ATOM 15 C 0 1.854 2.057 0.955 0.00 0.00 C+0 +ATOM 16 C 0 -1.892 1.349 -0.054 0.00 0.00 C+0 +ATOM 17 C 0 -0.312 -1.076 -1.312 0.00 0.00 C+0 +ATOM 18 C 0 1.427 -2.783 -1.008 0.00 0.00 C+0 +ATOM 19 C 0 2.599 0.182 -1.678 0.00 0.00 C+0 +ATOM 20 C 0 -0.152 2.242 -1.623 0.00 0.00 C+0 +ATOM 21 C 0 -0.102 -2.502 -1.056 0.00 0.00 C+0 +ATOM 22 C 0 -2.483 2.720 0.438 0.00 0.00 C+0 +ATOM 23 C 0 -0.364 3.344 1.274 0.00 0.00 C+0 +ATOM 24 C 0 3.632 -2.188 -0.023 0.00 0.00 C+0 +ATOM 25 C 0 -3.721 2.668 1.259 0.00 0.00 C+0 +ATOM 26 C 0 -4.516 3.764 1.594 0.00 0.00 C+0 +ATOM 27 C 0 -4.363 1.580 1.857 0.00 0.00 C+0 +ATOM 28 C 0 -1.768 -3.894 -2.073 0.00 0.00 C+0 +ATOM 29 C 0 5.353 -2.949 1.401 0.00 0.00 C+0 +ATOM 30 C 0 -5.577 3.309 2.365 0.00 0.00 C+0 +ATOM 31 C 0 -2.903 -3.782 -1.178 0.00 0.00 C+0 +ATOM 32 H 0 -0.032 -0.494 0.566 0.00 0.00 H+0 +ATOM 33 H 0 0.021 1.488 1.831 0.00 0.00 H+0 +ATOM 34 H 0 2.176 0.125 1.788 0.00 0.00 H+0 +ATOM 35 H 0 3.509 0.668 0.818 0.00 0.00 H+0 +ATOM 36 H 0 1.806 -2.023 0.910 0.00 0.00 H+0 +ATOM 37 H 0 2.250 2.682 0.154 0.00 0.00 H+0 +ATOM 38 H 0 2.226 2.485 1.891 0.00 0.00 H+0 +ATOM 39 H 0 -2.454 1.020 -0.933 0.00 0.00 H+0 +ATOM 40 H 0 -2.074 0.590 0.706 0.00 0.00 H+0 +ATOM 41 H 0 1.574 -3.811 -0.660 0.00 0.00 H+0 +ATOM 42 H 0 1.827 -2.744 -2.026 0.00 0.00 H+0 +ATOM 43 H 0 2.260 -0.386 -2.545 0.00 0.00 H+0 +ATOM 44 H 0 2.509 1.228 -1.923 0.00 0.00 H+0 +ATOM 45 H 0 3.681 0.081 -1.611 0.00 0.00 H+0 +ATOM 46 H 0 -0.558 1.749 -2.507 0.00 0.00 H+0 +ATOM 47 H 0 -0.638 3.215 -1.562 0.00 0.00 H+0 +ATOM 48 H 0 0.868 2.520 -1.836 0.00 0.00 H+0 +ATOM 49 H 0 -0.497 -2.735 -0.061 0.00 0.00 H+0 +ATOM 50 H 0 -2.764 3.279 -0.460 0.00 0.00 H+0 +ATOM 51 H 0 -4.357 4.736 1.321 0.00 0.00 H+0 +ATOM 52 H 0 -4.064 0.605 1.821 0.00 0.00 H+0 +ATOM 53 H 0 5.360 -3.151 2.472 0.00 0.00 H+0 +ATOM 54 H 0 6.112 -2.193 1.186 0.00 0.00 H+0 +ATOM 55 H 0 5.605 -3.873 0.875 0.00 0.00 H+0 +ATOM 56 H 0 -6.323 3.886 2.756 0.00 0.00 H+0 +ATOM 57 H 0 -3.222 -2.742 -1.105 0.00 0.00 H+0 +ATOM 58 H 0 -2.636 -4.143 -0.184 0.00 0.00 H+0 +ATOM 59 H 0 -3.759 -4.370 -1.521 0.00 0.00 H+0 +CONECT 1 22 23 0 0 NONE 65 +CONECT 2 21 28 0 0 NONE 66 +CONECT 3 17 0 0 0 NONE 67 +CONECT 4 23 0 0 0 NONE 68 +CONECT 5 24 29 0 0 NONE 69 +CONECT 6 24 0 0 0 NONE 70 +CONECT 7 27 30 0 0 NONE 71 +CONECT 8 28 0 0 0 NONE 72 +CONECT 9 11 13 14 19 NONE 73 +CONECT 10 11 12 16 20 NONE 74 +CONECT 11 9 10 17 32 NONE 75 +CONECT 12 10 15 23 33 NONE 76 +CONECT 13 9 15 34 35 NONE 77 +CONECT 14 9 18 24 36 NONE 78 +CONECT 15 12 13 37 38 NONE 79 +CONECT 16 10 22 39 40 NONE 80 +CONECT 17 3 11 21 0 NONE 81 +CONECT 18 14 21 41 42 NONE 82 +CONECT 19 9 43 44 45 NONE 83 +CONECT 20 10 46 47 48 NONE 84 +CONECT 21 2 17 18 49 NONE 85 +CONECT 22 1 16 25 50 NONE 86 +CONECT 23 1 4 12 0 NONE 87 +CONECT 24 5 6 14 0 NONE 88 +CONECT 25 22 26 27 0 NONE 89 +CONECT 26 25 30 51 0 NONE 90 +CONECT 27 7 25 52 0 NONE 91 +CONECT 28 2 8 31 0 NONE 92 +CONECT 29 5 53 54 55 NONE 93 +CONECT 30 7 26 56 0 NONE 94 +CONECT 31 28 57 58 59 NONE 95 +END NONE 96 diff --git a/hacks/images/molecules/sarin.pdb b/hacks/images/molecules/sarin.pdb new file mode 100644 index 0000000..ae03028 --- /dev/null +++ b/hacks/images/molecules/sarin.pdb @@ -0,0 +1,43 @@ +HEADER Sarin: S Enantiomer, a chemical warfare agent +COMPND al3023 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 P 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 F 1 1.779 0.000 0.000 1.00 0.00 +HETATM 3 C 1 -0.611 1.725 0.000 1.00 0.00 +HETATM 4 O 1 -0.599 -0.840 1.463 1.00 0.00 +HETATM 5 O 1 -0.599 -0.841 -1.466 1.00 0.00 +HETATM 6 C 1 -1.898 -1.369 -1.304 1.00 0.00 +HETATM 7 C 1 -1.817 -2.772 -0.672 1.00 0.00 +HETATM 8 C 1 -2.555 -1.476 -2.694 1.00 0.00 +HETATM 9 H 1 -0.248 2.240 -0.890 1.00 0.00 +HETATM 10 H 1 -0.248 2.239 0.891 1.00 0.00 +HETATM 11 H 1 -1.701 1.724 0.000 1.00 0.00 +HETATM 12 H 1 -2.510 -0.718 -0.679 1.00 0.00 +HETATM 13 H 1 -1.372 -2.712 0.320 1.00 0.00 +HETATM 14 H 1 -1.203 -3.414 -1.303 1.00 0.00 +HETATM 15 H 1 -2.818 -3.194 -0.591 1.00 0.00 +HETATM 16 H 1 -1.961 -2.124 -3.339 1.00 0.00 +HETATM 17 H 1 -3.561 -1.885 -2.595 1.00 0.00 +HETATM 18 H 1 -2.613 -0.482 -3.136 1.00 0.00 +CONECT 1 2 3 4 4 5 +CONECT 2 1 +CONECT 3 1 9 10 11 +CONECT 4 1 1 +CONECT 5 1 6 +CONECT 6 5 7 8 12 +CONECT 7 6 13 14 15 +CONECT 8 6 16 17 18 +CONECT 9 3 +CONECT 10 3 +CONECT 11 3 +CONECT 12 6 +CONECT 13 7 +CONECT 14 7 +CONECT 15 7 +CONECT 16 8 +CONECT 17 8 +CONECT 18 8 +MASTER 0 0 0 0 0 0 0 0 18 0 18 0 +END diff --git a/hacks/images/molecules/strychnine.pdb b/hacks/images/molecules/strychnine.pdb new file mode 100644 index 0000000..ecb0762 --- /dev/null +++ b/hacks/images/molecules/strychnine.pdb @@ -0,0 +1,101 @@ +HEADER Strychnine: Nux Vomica +COMPND al3061 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Wed Aug 30 12:33:12 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.395 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.124 1.193 0.000 1.00 0.00 +HETATM 4 C 1 1.414 2.398 -0.067 1.00 0.00 +HETATM 5 C 1 0.014 2.401 -0.115 1.00 0.00 +HETATM 6 C 1 -0.709 1.203 -0.087 1.00 0.00 +HETATM 7 C 1 1.911 -1.410 0.160 1.00 0.00 +HETATM 8 N 1 -0.471 -1.291 -0.057 1.00 0.00 +HETATM 9 C 1 -1.720 -1.604 -0.472 1.00 0.00 +HETATM 10 O 1 -2.589 -0.778 -0.359 1.00 0.00 +HETATM 11 C 1 0.645 -2.239 -0.189 1.00 0.00 +HETATM 12 C 1 -1.941 -2.698 -1.483 1.00 0.00 +HETATM 13 C 1 -0.687 -3.549 -1.797 1.00 0.00 +HETATM 14 H 1 0.525 -3.093 0.477 1.00 0.00 +HETATM 15 C 1 0.573 -2.674 -1.656 1.00 0.00 +HETATM 16 H 1 -0.775 -3.908 -2.822 1.00 0.00 +HETATM 17 O 1 -0.654 -4.641 -0.904 1.00 0.00 +HETATM 18 C 1 0.221 -5.671 -1.313 1.00 0.00 +HETATM 19 C 1 1.595 -5.446 -0.726 1.00 0.00 +HETATM 20 C 1 2.356 -4.403 -1.088 1.00 0.00 +HETATM 21 C 1 3.723 -4.222 -0.464 1.00 0.00 +HETATM 22 C 1 1.893 -3.351 -2.072 1.00 0.00 +HETATM 23 H 1 0.431 -1.791 -2.279 1.00 0.00 +HETATM 24 H 1 1.803 -3.769 -3.074 1.00 0.00 +HETATM 25 C 1 2.942 -2.222 -2.062 1.00 0.00 +HETATM 26 C 1 3.199 -1.816 -0.595 1.00 0.00 +HETATM 27 C 1 2.322 -1.641 1.618 1.00 0.00 +HETATM 28 C 1 3.109 -2.956 1.512 1.00 0.00 +HETATM 29 N 1 3.783 -2.911 0.202 1.00 0.00 +HETATM 30 H 1 3.212 1.188 0.059 1.00 0.00 +HETATM 31 H 1 1.957 3.343 -0.078 1.00 0.00 +HETATM 32 H 1 -0.520 3.349 -0.172 1.00 0.00 +HETATM 33 H 1 -1.798 1.219 -0.127 1.00 0.00 +HETATM 34 H 1 -2.263 -2.218 -2.408 1.00 0.00 +HETATM 35 H 1 -2.740 -3.355 -1.139 1.00 0.00 +HETATM 36 H 1 0.290 -5.733 -2.400 1.00 0.00 +HETATM 37 H 1 -0.163 -6.618 -0.935 1.00 0.00 +HETATM 38 H 1 1.974 -6.159 0.006 1.00 0.00 +HETATM 39 H 1 4.483 -4.272 -1.243 1.00 0.00 +HETATM 40 H 1 3.923 -5.012 0.260 1.00 0.00 +HETATM 41 H 1 2.578 -1.363 -2.625 1.00 0.00 +HETATM 42 H 1 3.871 -2.566 -2.519 1.00 0.00 +HETATM 43 H 1 3.898 -0.980 -0.573 1.00 0.00 +HETATM 44 H 1 1.464 -1.724 2.285 1.00 0.00 +HETATM 45 H 1 2.987 -0.840 1.943 1.00 0.00 +HETATM 46 H 1 2.413 -3.794 1.551 1.00 0.00 +HETATM 47 H 1 3.833 -3.042 2.322 1.00 0.00 +CONECT 1 2 2 6 8 +CONECT 2 1 1 3 7 +CONECT 3 2 4 4 30 +CONECT 4 3 3 5 31 +CONECT 5 4 6 6 32 +CONECT 6 1 5 5 33 +CONECT 7 2 11 26 27 +CONECT 8 1 9 11 +CONECT 9 8 10 10 12 +CONECT 10 9 9 +CONECT 11 7 8 14 15 +CONECT 12 9 13 34 35 +CONECT 13 12 15 16 17 +CONECT 14 11 +CONECT 15 11 13 22 23 +CONECT 16 13 +CONECT 17 13 18 +CONECT 18 17 19 36 37 +CONECT 19 18 20 20 38 +CONECT 20 19 19 21 22 +CONECT 21 20 29 39 40 +CONECT 22 15 20 24 25 +CONECT 23 15 +CONECT 24 22 +CONECT 25 22 26 41 42 +CONECT 26 7 25 29 43 +CONECT 27 7 28 44 45 +CONECT 28 27 29 46 47 +CONECT 29 21 26 28 +CONECT 30 3 +CONECT 31 4 +CONECT 32 5 +CONECT 33 6 +CONECT 34 12 +CONECT 35 12 +CONECT 36 18 +CONECT 37 18 +CONECT 38 19 +CONECT 39 21 +CONECT 40 21 +CONECT 41 25 +CONECT 42 25 +CONECT 43 26 +CONECT 44 27 +CONECT 45 27 +CONECT 46 28 +CONECT 47 28 +MASTER 0 0 0 0 0 0 0 0 47 0 47 0 +END diff --git a/hacks/images/molecules/sucrose.pdb b/hacks/images/molecules/sucrose.pdb new file mode 100644 index 0000000..2a75f22 --- /dev/null +++ b/hacks/images/molecules/sucrose.pdb @@ -0,0 +1,97 @@ +HEADER Sucrose: Sugar +COMPND nat0013 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.542 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.041 1.457 0.000 1.00 0.00 +HETATM 4 C 1 1.414 2.181 1.207 1.00 0.00 +HETATM 5 C 1 -0.117 2.034 1.128 1.00 0.00 +HETATM 6 O 1 -0.472 0.668 1.149 1.00 0.00 +HETATM 7 H 1 -0.566 2.548 1.978 1.00 0.00 +HETATM 8 O 1 -0.572 2.607 -0.076 1.00 0.00 +HETATM 9 C 1 -1.867 3.149 -0.193 1.00 0.00 +HETATM 10 C 1 -1.993 3.815 -1.579 1.00 0.00 +HETATM 11 C 1 -2.960 2.084 -0.002 1.00 0.00 +HETATM 12 O 1 -2.117 4.104 0.816 1.00 0.00 +HETATM 13 C 1 -3.516 4.220 0.978 1.00 0.00 +HETATM 14 C 1 -4.167 2.959 0.369 1.00 0.00 +HETATM 15 H 1 -0.368 0.500 -0.896 1.00 0.00 +HETATM 16 H 1 1.901 -0.501 0.899 1.00 0.00 +HETATM 17 H 1 1.728 1.949 -0.923 1.00 0.00 +HETATM 18 H 1 1.774 1.726 2.130 1.00 0.00 +HETATM 19 H 1 -1.836 3.065 -2.355 1.00 0.00 +HETATM 20 H 1 -2.981 4.259 -1.698 1.00 0.00 +HETATM 21 H 1 -3.133 1.511 -0.914 1.00 0.00 +HETATM 22 H 1 -3.871 5.100 0.441 1.00 0.00 +HETATM 23 H 1 -4.821 2.452 1.081 1.00 0.00 +HETATM 24 C 1 -3.859 4.364 2.474 1.00 0.00 +HETATM 25 O 1 -5.279 4.442 2.639 1.00 0.00 +HETATM 26 O 1 -4.897 3.325 -0.807 1.00 0.00 +HETATM 27 O 1 -2.638 1.202 1.079 1.00 0.00 +HETATM 28 O 1 -0.995 4.834 -1.694 1.00 0.00 +HETATM 29 C 1 -0.513 -1.453 0.003 1.00 0.00 +HETATM 30 O 1 -1.944 -1.459 -0.055 1.00 0.00 +HETATM 31 O 1 2.039 -0.690 -1.152 1.00 0.00 +HETATM 32 O 1 3.468 1.480 0.101 1.00 0.00 +HETATM 33 O 1 1.772 3.567 1.189 1.00 0.00 +HETATM 34 H 1 -3.396 5.270 2.866 1.00 0.00 +HETATM 35 H 1 -3.480 3.504 3.024 1.00 0.00 +HETATM 36 H 1 -5.622 5.216 2.180 1.00 0.00 +HETATM 37 H 1 -5.302 2.544 -1.199 1.00 0.00 +HETATM 38 H 1 -2.661 1.671 1.919 1.00 0.00 +HETATM 39 H 1 -1.056 5.255 -2.558 1.00 0.00 +HETATM 40 H 1 -0.180 -1.958 0.910 1.00 0.00 +HETATM 41 H 1 -0.118 -1.977 -0.868 1.00 0.00 +HETATM 42 H 1 -2.305 -1.058 0.741 1.00 0.00 +HETATM 43 H 1 1.728 -0.261 -1.956 1.00 0.00 +HETATM 44 H 1 3.781 2.391 0.099 1.00 0.00 +HETATM 45 H 1 1.428 3.987 0.394 1.00 0.00 +CONECT 1 2 6 15 29 +CONECT 2 1 3 16 31 +CONECT 3 2 4 17 32 +CONECT 4 3 5 18 33 +CONECT 5 4 6 7 8 +CONECT 6 1 5 +CONECT 7 5 +CONECT 8 5 9 +CONECT 9 8 10 11 12 +CONECT 10 9 19 20 28 +CONECT 11 9 14 21 27 +CONECT 12 9 13 +CONECT 13 12 14 22 24 +CONECT 14 11 13 23 26 +CONECT 15 1 +CONECT 16 2 +CONECT 17 3 +CONECT 18 4 +CONECT 19 10 +CONECT 20 10 +CONECT 21 11 +CONECT 22 13 +CONECT 23 14 +CONECT 24 13 25 34 35 +CONECT 25 24 36 +CONECT 26 14 37 +CONECT 27 11 38 +CONECT 28 10 39 +CONECT 29 1 30 40 41 +CONECT 30 29 42 +CONECT 31 2 43 +CONECT 32 3 44 +CONECT 33 4 45 +CONECT 34 24 +CONECT 35 24 +CONECT 36 25 +CONECT 37 26 +CONECT 38 27 +CONECT 39 28 +CONECT 40 29 +CONECT 41 29 +CONECT 42 30 +CONECT 43 31 +CONECT 44 32 +CONECT 45 33 +MASTER 0 0 0 0 0 0 0 0 45 0 45 0 +END diff --git a/hacks/images/molecules/thalidomide.pdb b/hacks/images/molecules/thalidomide.pdb new file mode 100644 index 0000000..f3edb72 --- /dev/null +++ b/hacks/images/molecules/thalidomide.pdb @@ -0,0 +1,65 @@ +HEADER (S)-Thalidomide, a teratogenic enantiomer +COMPND jb03stha +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Mon Sep 18 15:35:27 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.402 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.128 1.197 0.000 1.00 0.00 +HETATM 4 C 1 1.396 2.389 -0.011 1.00 0.00 +HETATM 5 C 1 0.003 2.388 -0.010 1.00 0.00 +HETATM 6 C 1 -0.728 1.196 0.001 1.00 0.00 +HETATM 7 C 1 -0.415 3.783 0.056 1.00 0.00 +HETATM 8 O 1 -1.550 4.177 0.150 1.00 0.00 +HETATM 9 N 1 0.698 4.553 0.096 1.00 0.00 +HETATM 10 C 1 1.812 3.785 0.053 1.00 0.00 +HETATM 11 O 1 2.946 4.181 0.146 1.00 0.00 +HETATM 12 C 1 0.702 6.005 0.319 1.00 0.00 +HETATM 13 C 1 1.020 6.278 1.801 1.00 0.00 +HETATM 14 C 1 1.130 7.799 2.000 1.00 0.00 +HETATM 15 C 1 2.180 8.336 1.068 1.00 0.00 +HETATM 16 O 1 2.814 9.307 1.391 1.00 0.00 +HETATM 17 N 1 2.428 7.747 -0.124 1.00 0.00 +HETATM 18 C 1 1.757 6.647 -0.538 1.00 0.00 +HETATM 19 O 1 2.022 6.158 -1.607 1.00 0.00 +HETATM 20 H 1 -0.535 -0.949 0.010 1.00 0.00 +HETATM 21 H 1 1.938 -0.949 0.010 1.00 0.00 +HETATM 22 H 1 3.217 1.203 0.020 1.00 0.00 +HETATM 23 H 1 -1.817 1.201 0.022 1.00 0.00 +HETATM 24 H 1 -0.272 6.423 0.067 1.00 0.00 +HETATM 25 H 1 1.968 5.808 2.060 1.00 0.00 +HETATM 26 H 1 0.228 5.873 2.432 1.00 0.00 +HETATM 27 H 1 1.408 8.016 3.031 1.00 0.00 +HETATM 28 H 1 0.173 8.268 1.775 1.00 0.00 +HETATM 29 H 1 3.142 8.141 -0.727 1.00 0.00 +CONECT 1 2 2 6 20 +CONECT 2 1 1 3 21 +CONECT 3 2 4 4 22 +CONECT 4 3 3 5 10 +CONECT 5 4 6 6 7 +CONECT 6 1 5 5 23 +CONECT 7 5 8 8 9 +CONECT 8 7 7 +CONECT 9 7 10 12 +CONECT 10 4 9 11 11 +CONECT 11 10 10 +CONECT 12 9 13 18 24 +CONECT 13 12 14 25 26 +CONECT 14 13 15 27 28 +CONECT 15 14 16 16 17 +CONECT 16 15 15 +CONECT 17 15 18 29 +CONECT 18 12 17 19 19 +CONECT 19 18 18 +CONECT 20 1 +CONECT 21 2 +CONECT 22 3 +CONECT 23 6 +CONECT 24 12 +CONECT 25 13 +CONECT 26 13 +CONECT 27 14 +CONECT 28 14 +CONECT 29 17 +MASTER 0 0 0 0 0 0 0 0 29 0 29 0 +END diff --git a/hacks/images/molecules/thymine.pdb b/hacks/images/molecules/thymine.pdb new file mode 100644 index 0000000..b58f8a6 --- /dev/null +++ b/hacks/images/molecules/thymine.pdb @@ -0,0 +1,37 @@ +HEADER Thymine: Pyrimidine base nucleotide +COMPND jb09thye +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Tue Sep 19 21:46:02 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.068 1.228 0.000 1.00 0.00 +HETATM 4 N 1 1.356 2.377 -0.004 1.00 0.00 +HETATM 5 C 1 0.004 2.350 -0.006 1.00 0.00 +HETATM 6 N 1 -0.667 1.176 -0.004 1.00 0.00 +HETATM 7 O 1 -0.611 3.385 -0.006 1.00 0.00 +HETATM 8 O 1 3.272 1.261 0.006 1.00 0.00 +HETATM 9 C 1 2.173 -1.300 0.014 1.00 0.00 +HETATM 10 H 1 -0.549 -0.941 0.006 1.00 0.00 +HETATM 11 H 1 1.840 3.268 -0.003 1.00 0.00 +HETATM 12 H 1 -1.681 1.178 -0.004 1.00 0.00 +HETATM 13 H 1 1.632 -2.055 -0.555 1.00 0.00 +HETATM 14 H 1 2.293 -1.638 1.044 1.00 0.00 +HETATM 15 H 1 3.155 -1.146 -0.433 1.00 0.00 +CONECT 1 2 2 6 10 +CONECT 2 1 1 3 9 +CONECT 3 2 4 8 8 +CONECT 4 3 5 11 +CONECT 5 4 6 7 7 +CONECT 6 1 5 12 +CONECT 7 5 5 +CONECT 8 3 3 +CONECT 9 2 13 14 15 +CONECT 10 1 +CONECT 11 4 +CONECT 12 6 +CONECT 13 9 +CONECT 14 9 +CONECT 15 9 +MASTER 0 0 0 0 0 0 0 0 15 0 15 0 +END diff --git a/hacks/images/molecules/viagra.pdb b/hacks/images/molecules/viagra.pdb new file mode 100644 index 0000000..243a038 --- /dev/null +++ b/hacks/images/molecules/viagra.pdb @@ -0,0 +1,133 @@ +COMPND Viagra +AUTHOR Created by Dave Woodcock at Okanagan University College +REMARK from a model provided by Dr Eric Walters +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Mon Oct 16 12:17:54 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.398 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.105 1.207 0.000 1.00 0.00 +HETATM 4 C 1 1.417 2.427 -0.037 1.00 0.00 +HETATM 5 C 1 0.017 2.422 -0.014 1.00 0.00 +HETATM 6 C 1 -0.692 1.216 -0.005 1.00 0.00 +HETATM 7 H 1 -0.545 -0.944 0.023 1.00 0.00 +HETATM 8 H 1 1.939 -0.946 0.029 1.00 0.00 +HETATM 9 H 1 -0.531 3.364 -0.022 1.00 0.00 +HETATM 10 C 1 2.100 3.733 -0.053 1.00 0.00 +HETATM 11 N 1 3.453 3.848 -0.302 1.00 0.00 +HETATM 12 C 1 4.091 5.067 -0.302 1.00 0.00 +HETATM 13 C 1 3.259 6.246 -0.033 1.00 0.00 +HETATM 14 C 1 1.897 6.080 0.190 1.00 0.00 +HETATM 15 N 1 1.310 4.840 0.169 1.00 0.00 +HETATM 16 O 1 5.271 5.168 -0.544 1.00 0.00 +HETATM 17 H 1 4.029 2.992 -0.569 1.00 0.00 +HETATM 18 N 1 3.538 7.572 0.006 1.00 0.00 +HETATM 19 N 1 2.406 8.264 0.248 1.00 0.00 +HETATM 20 C 1 1.373 7.363 0.369 1.00 0.00 +HETATM 21 C 1 4.863 8.163 -0.230 1.00 0.00 +HETATM 22 H 1 4.799 9.247 -0.133 1.00 0.00 +HETATM 23 H 1 5.200 7.907 -1.235 1.00 0.00 +HETATM 24 H 1 5.570 7.774 0.501 1.00 0.00 +HETATM 25 C 1 -0.079 7.701 0.624 1.00 0.00 +HETATM 26 C 1 -0.226 9.225 0.805 1.00 0.00 +HETATM 27 H 1 -0.415 7.190 1.526 1.00 0.00 +HETATM 28 H 1 -0.680 7.372 -0.224 1.00 0.00 +HETATM 29 C 1 -1.702 9.584 1.072 1.00 0.00 +HETATM 30 H 1 0.112 9.732 -0.099 1.00 0.00 +HETATM 31 H 1 0.383 9.550 1.649 1.00 0.00 +HETATM 32 H 1 -1.796 10.663 1.198 1.00 0.00 +HETATM 33 H 1 -2.043 9.083 1.978 1.00 0.00 +HETATM 34 H 1 -2.315 9.264 0.229 1.00 0.00 +HETATM 35 O 1 3.461 1.164 0.124 1.00 0.00 +HETATM 36 C 1 3.859 0.886 1.450 1.00 0.00 +HETATM 37 C 1 3.396 1.998 2.414 1.00 0.00 +HETATM 38 H 1 4.947 0.824 1.480 1.00 0.00 +HETATM 39 H 1 3.443 -0.069 1.771 1.00 0.00 +HETATM 40 H 1 3.774 1.788 3.414 1.00 0.00 +HETATM 41 H 1 2.307 2.037 2.446 1.00 0.00 +HETATM 42 H 1 3.786 2.959 2.077 1.00 0.00 +HETATM 43 S 1 -2.443 1.230 0.022 1.00 0.00 +HETATM 44 N 1 -3.045 -0.296 -0.555 1.00 0.00 +HETATM 45 C 1 -4.498 -0.382 -0.345 1.00 0.00 +HETATM 46 C 1 -4.996 -1.765 -0.804 1.00 0.00 +HETATM 47 N 1 -4.674 -1.957 -2.227 1.00 0.00 +HETATM 48 C 1 -3.222 -1.855 -2.442 1.00 0.00 +HETATM 49 C 1 -2.728 -0.471 -1.980 1.00 0.00 +HETATM 50 H 1 -5.005 0.395 -0.919 1.00 0.00 +HETATM 51 H 1 -4.725 -0.254 0.715 1.00 0.00 +HETATM 52 H 1 -6.076 -1.822 -0.662 1.00 0.00 +HETATM 53 H 1 -4.513 -2.539 -0.208 1.00 0.00 +HETATM 54 H 1 -2.998 -1.979 -3.502 1.00 0.00 +HETATM 55 H 1 -2.707 -2.629 -1.872 1.00 0.00 +HETATM 56 H 1 -3.222 0.303 -2.569 1.00 0.00 +HETATM 57 H 1 -1.651 -0.407 -2.135 1.00 0.00 +HETATM 58 O 1 -2.929 2.282 -0.818 1.00 0.00 +HETATM 59 O 1 -2.893 1.442 1.364 1.00 0.00 +HETATM 60 C 1 -5.177 -3.257 -2.700 1.00 0.00 +HETATM 61 H 1 -4.954 -3.372 -3.760 1.00 0.00 +HETATM 62 H 1 -6.257 -3.305 -2.557 1.00 0.00 +HETATM 63 H 1 -4.703 -4.065 -2.142 1.00 0.00 +CONECT 1 2 2 6 7 +CONECT 2 1 1 3 8 +CONECT 3 2 4 4 35 +CONECT 4 3 3 5 10 +CONECT 5 4 6 6 9 +CONECT 6 1 5 5 43 +CONECT 7 1 +CONECT 8 2 +CONECT 9 5 +CONECT 10 4 11 15 15 +CONECT 11 10 12 17 +CONECT 12 11 13 16 16 +CONECT 13 12 14 14 18 +CONECT 14 13 13 15 20 +CONECT 15 10 14 14 +CONECT 16 12 12 +CONECT 17 11 +CONECT 18 13 19 21 +CONECT 19 18 20 20 +CONECT 20 14 19 19 25 +CONECT 21 18 22 23 24 +CONECT 22 21 +CONECT 23 21 +CONECT 24 21 +CONECT 25 20 26 27 28 +CONECT 26 25 29 30 31 +CONECT 27 25 +CONECT 28 25 +CONECT 29 26 32 33 34 +CONECT 30 26 +CONECT 31 26 +CONECT 32 29 +CONECT 33 29 +CONECT 34 29 +CONECT 35 3 36 +CONECT 36 35 37 38 39 +CONECT 37 36 40 41 42 +CONECT 38 36 +CONECT 39 36 +CONECT 40 37 +CONECT 41 37 +CONECT 42 37 +CONECT 43 6 44 58 59 +CONECT 44 43 45 49 +CONECT 45 44 46 50 51 +CONECT 46 45 47 52 53 +CONECT 47 46 48 60 +CONECT 48 47 49 54 55 +CONECT 49 44 48 56 57 +CONECT 50 45 +CONECT 51 45 +CONECT 52 46 +CONECT 53 46 +CONECT 54 48 +CONECT 55 48 +CONECT 56 49 +CONECT 57 49 +CONECT 58 43 +CONECT 59 43 +CONECT 60 47 61 62 63 +CONECT 61 60 +CONECT 62 60 +CONECT 63 60 +MASTER 0 0 0 0 0 0 0 0 63 0 63 0 +END diff --git a/hacks/images/molecules/vitaminb6.pdb b/hacks/images/molecules/vitaminb6.pdb new file mode 100644 index 0000000..c21654b --- /dev/null +++ b/hacks/images/molecules/vitaminb6.pdb @@ -0,0 +1,56 @@ +HEADER Pyridoxine: Vitamin B6 +COMPND c8h11no3 +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 +HETATM 3 C 1 2.095 1.214 0.000 1.00 0.00 +HETATM 4 C 1 1.381 2.418 0.018 1.00 0.00 +HETATM 5 C 1 -0.018 2.390 0.005 1.00 0.00 +HETATM 6 N 1 -0.688 1.189 -0.006 1.00 0.00 +HETATM 7 C 1 -0.754 -1.311 0.010 1.00 0.00 +HETATM 8 O 1 2.079 -1.180 0.011 1.00 0.00 +HETATM 9 C 1 3.608 1.210 0.001 1.00 0.00 +HETATM 10 O 1 4.077 1.576 1.303 1.00 0.00 +HETATM 11 C 1 2.102 3.747 0.058 1.00 0.00 +HETATM 12 O 1 1.197 4.767 0.493 1.00 0.00 +HETATM 13 H 1 -0.583 3.322 0.008 1.00 0.00 +HETATM 14 H 1 -0.438 -1.905 0.867 1.00 0.00 +HETATM 15 H 1 -0.543 -1.858 -0.909 1.00 0.00 +HETATM 16 H 1 -1.824 -1.114 0.078 1.00 0.00 +HETATM 17 H 1 2.145 -1.522 -0.886 1.00 0.00 +HETATM 18 H 1 3.977 1.922 -0.737 1.00 0.00 +HETATM 19 H 1 3.973 0.214 -0.250 1.00 0.00 +HETATM 20 H 1 5.040 1.579 1.315 1.00 0.00 +HETATM 21 H 1 2.472 3.988 -0.939 1.00 0.00 +HETATM 22 H 1 2.940 3.690 0.753 1.00 0.00 +HETATM 23 H 1 1.650 5.617 0.520 1.00 0.00 +CONECT 1 2 6 7 +CONECT 1 2 +CONECT 2 1 3 8 +CONECT 3 2 4 9 +CONECT 3 4 +CONECT 4 3 5 11 +CONECT 5 4 6 13 +CONECT 5 6 +CONECT 6 1 5 +CONECT 7 1 14 15 16 +CONECT 8 2 17 +CONECT 9 3 10 18 19 +CONECT 10 9 20 +CONECT 11 4 12 21 22 +CONECT 12 11 23 +CONECT 13 5 +CONECT 14 7 +CONECT 15 7 +CONECT 16 7 +CONECT 17 8 +CONECT 18 9 +CONECT 19 9 +CONECT 20 10 +CONECT 21 11 +CONECT 22 11 +CONECT 23 12 +MASTER 0 0 0 0 0 0 0 0 23 0 23 0 +END diff --git a/hacks/images/molecules/vitaminc.pdb b/hacks/images/molecules/vitaminc.pdb new file mode 100644 index 0000000..d7a7d6a --- /dev/null +++ b/hacks/images/molecules/vitaminc.pdb @@ -0,0 +1,47 @@ +HEADER Ascorbic Acid: Vitamin C +COMPND vit-c +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.512 0.000 0.000 1.00 0.00 +HETATM 3 C 1 1.927 1.264 0.000 1.00 0.00 +HETATM 4 C 1 0.730 2.091 0.015 1.00 0.00 +HETATM 5 O 1 -0.382 1.359 0.113 1.00 0.00 +HETATM 6 O 1 0.759 3.270 0.261 1.00 0.00 +HETATM 7 O 1 3.197 1.690 0.245 1.00 0.00 +HETATM 8 O 1 2.283 -1.055 0.386 1.00 0.00 +HETATM 9 H 1 -0.390 -0.463 -0.907 1.00 0.00 +HETATM 10 C 1 -0.565 -0.653 1.264 1.00 0.00 +HETATM 11 H 1 0.050 -1.475 1.629 1.00 0.00 +HETATM 12 O 1 -0.674 0.397 2.229 1.00 0.00 +HETATM 13 C 1 -2.028 -1.077 1.106 1.00 0.00 +HETATM 14 O 1 -2.543 -0.906 2.429 1.00 0.00 +HETATM 15 H 1 3.383 1.620 1.187 1.00 0.00 +HETATM 16 H 1 2.156 -1.784 -0.228 1.00 0.00 +HETATM 17 H 1 -0.774 1.222 1.738 1.00 0.00 +HETATM 18 H 1 -2.112 -2.110 0.766 1.00 0.00 +HETATM 19 H 1 -2.545 -0.402 0.425 1.00 0.00 +HETATM 20 H 1 -2.081 -0.175 2.830 1.00 0.00 +CONECT 1 2 5 9 10 +CONECT 2 1 3 8 +CONECT 3 2 4 7 +CONECT 4 3 5 6 6 +CONECT 5 1 4 +CONECT 6 4 4 +CONECT 7 3 15 +CONECT 8 2 16 +CONECT 9 1 +CONECT 10 1 11 12 13 +CONECT 11 10 +CONECT 12 10 17 +CONECT 13 10 14 18 19 +CONECT 14 13 20 +CONECT 15 7 +CONECT 16 8 +CONECT 17 12 +CONECT 18 13 +CONECT 19 13 +CONECT 20 14 +MASTER 0 0 0 0 0 0 0 0 20 0 20 0 +END diff --git a/hacks/images/molecules/vx.pdb b/hacks/images/molecules/vx.pdb new file mode 100644 index 0000000..8b653cb --- /dev/null +++ b/hacks/images/molecules/vx.pdb @@ -0,0 +1,92 @@ +HEADER VX: a chemical warfare agent, cholinesterase inhibitor +COMPND VX +AUTHOR Created by Dave Woodcock at Okanagan University College +AUTHOR email:woodcock@okanagan.bc.ca +AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6 +HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 +HETATM 2 C 1 1.541 0.000 0.000 1.00 0.00 +HETATM 3 O 1 2.000 1.333 0.000 1.00 0.00 +HETATM 4 P 1 3.580 1.768 -0.723 1.00 0.00 +HETATM 5 O 1 3.908 3.507 -0.453 1.00 0.00 +HETATM 6 C 1 3.536 1.434 -2.522 1.00 0.00 +HETATM 7 S 1 5.089 0.633 0.149 1.00 0.00 +HETATM 8 C 1 6.652 1.113 -0.581 1.00 0.00 +HETATM 9 C 1 7.173 2.394 0.105 1.00 0.00 +HETATM 10 N 1 8.475 2.827 -0.436 1.00 0.00 +HETATM 11 C 1 9.247 3.677 0.492 1.00 0.00 +HETATM 12 C 1 9.948 2.776 1.531 1.00 0.00 +HETATM 13 C 1 8.388 4.729 1.230 1.00 0.00 +HETATM 14 C 1 8.465 3.210 -1.863 1.00 0.00 +HETATM 15 C 1 9.881 3.493 -2.414 1.00 0.00 +HETATM 16 C 1 7.562 4.422 -2.181 1.00 0.00 +HETATM 17 H 1 -0.362 0.520 0.887 1.00 0.00 +HETATM 18 H 1 -0.367 -1.026 0.006 1.00 0.00 +HETATM 19 H 1 -0.363 0.510 -0.892 1.00 0.00 +HETATM 20 H 1 1.902 -0.524 -0.885 1.00 0.00 +HETATM 21 H 1 1.904 -0.507 0.894 1.00 0.00 +HETATM 22 H 1 2.728 2.007 -2.976 1.00 0.00 +HETATM 23 H 1 3.367 0.370 -2.691 1.00 0.00 +HETATM 24 H 1 4.485 1.727 -2.970 1.00 0.00 +HETATM 25 H 1 6.489 1.278 -1.644 1.00 0.00 +HETATM 26 H 1 7.377 0.311 -0.444 1.00 0.00 +HETATM 27 H 1 7.282 2.161 1.162 1.00 0.00 +HETATM 28 H 1 6.438 3.191 0.006 1.00 0.00 +HETATM 29 H 1 10.030 4.205 -0.044 1.00 0.00 +HETATM 30 H 1 10.539 2.021 1.012 1.00 0.00 +HETATM 31 H 1 9.216 2.282 2.169 1.00 0.00 +HETATM 32 H 1 10.608 3.383 2.151 1.00 0.00 +HETATM 33 H 1 9.041 5.368 1.825 1.00 0.00 +HETATM 34 H 1 7.675 4.243 1.895 1.00 0.00 +HETATM 35 H 1 7.847 5.345 0.515 1.00 0.00 +HETATM 36 H 1 8.094 2.362 -2.434 1.00 0.00 +HETATM 37 H 1 10.574 2.735 -2.048 1.00 0.00 +HETATM 38 H 1 10.223 4.483 -2.116 1.00 0.00 +HETATM 39 H 1 9.853 3.454 -3.503 1.00 0.00 +HETATM 40 H 1 7.928 5.308 -1.665 1.00 0.00 +HETATM 41 H 1 6.533 4.222 -1.886 1.00 0.00 +HETATM 42 H 1 7.584 4.609 -3.255 1.00 0.00 +CONECT 1 2 17 18 19 +CONECT 2 1 3 20 21 +CONECT 3 2 4 +CONECT 4 3 5 6 7 +CONECT 4 5 +CONECT 5 4 +CONECT 6 4 22 23 24 +CONECT 7 4 8 +CONECT 8 7 9 25 26 +CONECT 9 8 10 27 28 +CONECT 10 9 11 14 +CONECT 11 10 12 13 29 +CONECT 12 11 30 31 32 +CONECT 13 11 33 34 35 +CONECT 14 10 15 16 36 +CONECT 15 14 37 38 39 +CONECT 16 14 40 41 42 +CONECT 17 1 +CONECT 18 1 +CONECT 19 1 +CONECT 20 2 +CONECT 21 2 +CONECT 22 6 +CONECT 23 6 +CONECT 24 6 +CONECT 25 8 +CONECT 26 8 +CONECT 27 9 +CONECT 28 9 +CONECT 29 11 +CONECT 30 12 +CONECT 31 12 +CONECT 32 12 +CONECT 33 13 +CONECT 34 13 +CONECT 35 13 +CONECT 36 14 +CONECT 37 15 +CONECT 38 15 +CONECT 39 15 +CONECT 40 16 +CONECT 41 16 +CONECT 42 16 +MASTER 0 0 0 0 0 0 0 0 42 0 42 0 +END |