Mercurial > repos > bgruening > openbabel_genprop
comparison test-data/ob_prepare_ligands1.pdbqt @ 12:a72ae2711a97 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:34:42 -0400 |
parents | 53cf744d1c6f |
children |
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11:e4ece69f1b32 | 12:a72ae2711a97 |
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4 REMARK 1 A between atoms: O_1 and C_2 | 4 REMARK 1 A between atoms: O_1 and C_2 |
5 REMARK 2 A between atoms: C_6 and C_8 | 5 REMARK 2 A between atoms: C_6 and C_8 |
6 REMARK x y z vdW Elec q Type | 6 REMARK x y z vdW Elec q Type |
7 REMARK _______ _______ _______ _____ _____ ______ ____ | 7 REMARK _______ _______ _______ _____ _____ ______ ____ |
8 ROOT | 8 ROOT |
9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A | 9 ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A |
10 ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA | 10 ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA |
11 ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A | 11 ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A |
12 ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A | 12 ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N |
13 ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA | 13 ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C |
14 ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A | 14 ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C |
15 ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA | 15 ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA |
16 ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A | 16 ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C |
17 ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A | 17 ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C |
18 ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A | 18 ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A |
19 ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A | 19 ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA |
20 ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N | 20 ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A |
21 ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C | 21 ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA |
22 ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C | 22 ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A |
23 ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA | 23 ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A |
24 ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C | 24 ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A |
25 ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C | 25 ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A |
26 ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A | 26 ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A |
27 ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA | 27 ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA |
28 ENDROOT | 28 ENDROOT |
29 BRANCH 1 22 | 29 BRANCH 1 24 |
30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A | 30 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A |
31 ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A | 31 ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A |
32 ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A | 32 ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A |
33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A | 33 ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A |
34 ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A | 34 ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A |
35 ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A | 35 ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A |
36 BRANCH 20 26 | 36 BRANCH 20 26 |
37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA | 37 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA |
38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD | 38 ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD |
39 ENDBRANCH 20 26 | 39 ENDBRANCH 20 26 |
40 ENDBRANCH 1 22 | 40 ENDBRANCH 1 24 |
41 TORSDOF 2 | 41 TORSDOF 2 |