Mercurial > repos > bgruening > openbabel_remove_protonation_state
view test-data/ob_prepare_ligands2.pdbqt @ 15:22a866858b81 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2024 11:00:20 +0000 |
| parents | bf4e668b6690 |
| children |
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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 +0.000 C ATOM 2 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.000 C ATOM 3 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.000 C ATOM 4 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.000 C ATOM 5 O UNL 1 -1.060 2.180 0.000 0.00 0.00 +0.000 OA ATOM 6 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.000 C ATOM 7 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.000 C ATOM 8 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 +0.000 N ATOM 9 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.000 A ATOM 10 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.000 A ATOM 11 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.000 A ATOM 12 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.000 A ATOM 13 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.000 A ATOM 14 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.000 A ATOM 15 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.000 A ATOM 16 C UNL 1 1.430 -3.470 0.000 0.00 0.00 +0.000 A ATOM 17 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.000 C ATOM 18 N UNL 1 3.260 -5.080 0.000 0.00 0.00 +0.000 N ATOM 19 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.000 C ATOM 20 O UNL 1 4.997 -3.278 0.000 0.00 0.00 +0.000 OA ATOM 21 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.000 A ATOM 22 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.000 A ATOM 23 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.000 A ATOM 24 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.000 A ATOM 25 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.000 A ATOM 26 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.000 A ATOM 27 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.000 A ATOM 28 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.000 A ATOM 29 N UNL 1 1.490 0.540 0.000 0.00 0.00 +0.000 N ATOM 30 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.000 A ATOM 31 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.000 A ATOM 32 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.000 HD ENDROOT BRANCH 2 33 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 +0.000 N ATOM 34 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.000 C ATOM 35 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.000 C ATOM 36 O UNL 1 -4.659 3.778 0.000 0.00 0.00 +0.000 OA BRANCH 35 37 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.000 A ATOM 38 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.000 A ATOM 39 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.000 A ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A ATOM 41 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.000 A ATOM 42 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.000 A ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 1 44 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.000 C ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 +0.000 OA ENDBRANCH 1 44 TORSDOF 3