Mercurial > repos > bgruening > openbabel_addh
diff test-data/ob_prepare_ligands2.pdbqt @ 8:883fe4f7f1b2 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
| author | bgruening |
|---|---|
| date | Fri, 10 May 2019 08:53:02 -0400 |
| parents | |
| children | 43167f164076 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ob_prepare_ligands2.pdbqt Fri May 10 08:53:02 2019 -0400 @@ -0,0 +1,64 @@ +REMARK Name = +REMARK 6 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and O_2 +REMARK 2 A between atoms: O_2 and C_3 +REMARK 3 A between atoms: C_4 and N_34 +REMARK 4 A between atoms: C_8 and C_9 +REMARK 5 A between atoms: N_34 and C_35 +REMARK 6 A between atoms: C_36 and C_38 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C +ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C +ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N +ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A +ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A +ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A +ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A +ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A +ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A +ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A +ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N +ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C +ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C +ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A +ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A +ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A +ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A +ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C +ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA +ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N +ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD +ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C +ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A +ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A +ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A +ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A +ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A +ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A +ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A +ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C +ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA +ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C +ENDROOT +BRANCH 32 33 +ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N +ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C +ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA +ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C +BRANCH 34 37 +ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A +ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A +ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A +ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A +ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A +ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A +ENDBRANCH 34 37 +ENDBRANCH 32 33 +BRANCH 1 44 +ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C +ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA +ENDBRANCH 1 44 +TORSDOF 3