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Diffstat (limited to 'test-files/ligand.pdbqt')
| -rw-r--r-- | test-files/ligand.pdbqt | 81 |
1 files changed, 81 insertions, 0 deletions
diff --git a/test-files/ligand.pdbqt b/test-files/ligand.pdbqt new file mode 100644 index 0000000..aa20bc4 --- /dev/null +++ b/test-files/ligand.pdbqt @@ -0,0 +1,81 @@ +REMARK Name = +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_3 and O_40 +REMARK 2 A between atoms: C_6 and C_7 +REMARK 3 A between atoms: C_14 and C_20 +REMARK 4 A between atoms: C_15 and O_19 +REMARK 5 A between atoms: C_17 and O_18 +REMARK 6 A between atoms: C_21 and O_39 +REMARK 7 A between atoms: C_24 and C_26 +REMARK 8 A between atoms: C_31 and O_38 +REMARK 9 A between atoms: C_33 and O_37 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 -3.340 -1.154 0.694 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 -3.772 -2.001 1.632 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 -5.209 -2.336 1.679 0.00 0.00 +0.000 A +ATOM 4 O UNL 1 -5.590 -3.177 2.483 0.00 0.00 +0.000 OA +ATOM 5 C UNL 1 -6.103 -1.595 0.749 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 -5.513 -0.726 -0.181 0.00 0.00 +0.000 A +ATOM 7 O UNL 1 -4.143 -0.593 -0.270 0.00 0.00 +0.000 OA +ATOM 8 C UNL 1 -6.282 0.058 -1.084 0.00 0.00 +0.000 A +ATOM 9 C UNL 1 -7.679 -0.082 -1.002 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -8.280 -0.967 -0.109 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -7.497 -1.717 0.767 0.00 0.00 +0.000 A +ENDROOT +BRANCH 1 17 +ATOM 12 C UNL 1 -1.358 0.209 1.392 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -0.037 0.628 1.188 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 0.708 0.067 0.156 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 0.158 -0.906 -0.670 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 -1.161 -1.319 -0.472 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 -1.931 -0.766 0.560 0.00 0.00 +0.000 A +BRANCH 14 18 +ATOM 18 O UNL 1 1.991 0.454 -0.094 0.00 0.00 +0.000 OA +ATOM 19 H UNL 1 2.227 1.175 0.511 0.00 0.00 +0.000 HD +ENDBRANCH 14 18 +ENDBRANCH 1 17 +BRANCH 8 20 +ATOM 20 C UNL 1 -5.634 1.009 -2.030 0.00 0.00 +0.000 A +ATOM 21 C UNL 1 -5.954 1.126 -3.392 0.00 0.00 +0.000 A +ATOM 22 C UNL 1 -5.327 2.069 -4.207 0.00 0.00 +0.000 A +ATOM 23 C UNL 1 -4.358 2.927 -3.684 0.00 0.00 +0.000 A +ATOM 24 C UNL 1 -3.997 2.849 -2.336 0.00 0.00 +0.000 A +ATOM 25 C UNL 1 -4.647 1.892 -1.538 0.00 0.00 +0.000 A +BRANCH 24 26 +ATOM 26 C UNL 1 -3.010 3.759 -1.708 0.00 0.00 +0.000 A +ATOM 27 C UNL 1 -2.018 4.336 -2.401 0.00 0.00 +0.000 A +ATOM 28 C UNL 1 -1.083 5.223 -1.699 0.00 0.00 +0.000 A +ATOM 29 O UNL 1 -0.180 5.808 -2.294 0.00 0.00 +0.000 OA +ATOM 30 C UNL 1 -1.269 5.394 -0.256 0.00 0.00 +0.000 A +ATOM 31 C UNL 1 -0.413 6.194 0.508 0.00 0.00 +0.000 A +ATOM 32 C UNL 1 -0.624 6.341 1.876 0.00 0.00 +0.000 A +ATOM 33 C UNL 1 -1.697 5.682 2.472 0.00 0.00 +0.000 A +ATOM 34 C UNL 1 -2.553 4.881 1.723 0.00 0.00 +0.000 A +ATOM 35 C UNL 1 -2.335 4.739 0.352 0.00 0.00 +0.000 A +ATOM 36 O UNL 1 -3.207 3.943 -0.344 0.00 0.00 +0.000 OA +BRANCH 33 37 +ATOM 37 O UNL 1 -1.945 5.802 3.808 0.00 0.00 +0.000 OA +ATOM 38 H UNL 1 -1.298 6.416 4.195 0.00 0.00 +0.000 HD +ENDBRANCH 33 37 +BRANCH 31 39 +ATOM 39 O UNL 1 0.654 6.862 -0.028 0.00 0.00 +0.000 OA +ATOM 40 H UNL 1 0.669 6.690 -0.998 0.00 0.00 +0.000 HD +ENDBRANCH 31 39 +ENDBRANCH 24 26 +BRANCH 21 41 +ATOM 41 O UNL 1 -6.912 0.378 -4.020 0.00 0.00 +0.000 OA +ATOM 42 H UNL 1 -7.323 -0.250 -3.400 0.00 0.00 +0.000 HD +ENDBRANCH 21 41 +ENDBRANCH 8 20 +BRANCH 9 43 +ATOM 43 O UNL 1 -8.550 0.623 -1.790 0.00 0.00 +0.000 OA +ATOM 44 H UNL 1 -8.106 1.408 -2.164 0.00 0.00 +0.000 HD +ENDBRANCH 9 43 +BRANCH 11 45 +ATOM 45 O UNL 1 -8.124 -2.556 1.641 0.00 0.00 +0.000 OA +ATOM 46 H UNL 1 -9.081 -2.571 1.474 0.00 0.00 +0.000 HD +ENDBRANCH 11 45 +TORSDOF 9 |