Mercurial > repos > bgruening > openbabel_change_title
view test-data/ob_prepare_ligands1.pdbqt @ 12:5b66a1684f18 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
| author | bgruening |
|---|---|
| date | Thu, 09 Apr 2020 10:09:07 -0400 |
| parents | a84187d7bda6 |
| children | 3ecaa9634126 |
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REMARK Name = REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_2 REMARK 2 A between atoms: C_6 and C_8 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA ENDROOT BRANCH 1 22 ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A BRANCH 20 26 ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD ENDBRANCH 20 26 ENDBRANCH 1 22 TORSDOF 2