Mercurial > repos > bgruening > autodock_vina

comparison test-data/input_ligand.pdbqt @ 7:7b2f205b3f68 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:49:30 -0400
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6:0ae768a0e5c0 7:7b2f205b3f68
1 REMARK Name =
2 REMARK 5 active torsions:
3 REMARK status: ('A' for Active; 'I' for Inactive)
4 REMARK 1 A between atoms: C_1 and C_8
5 REMARK 2 A between atoms: C_2 and C_13
6 REMARK 3 A between atoms: C_8 and C_9
7 REMARK 4 A between atoms: C_8 and O_18
8 REMARK 5 A between atoms: C_10 and O_18
9 REMARK x y z vdW Elec q Type
10 REMARK _______ _______ _______ _____ _____ ______ ____
11 ROOT
12 ATOM 1 C UNL 1 32.005 -44.916 74.336 0.00 0.00 +0.121 A
13 ATOM 2 C UNL 1 32.549 -44.128 75.349 0.00 0.00 +0.046 A
14 ATOM 3 C UNL 1 33.923 -44.093 75.533 0.00 0.00 +0.012 A
15 ATOM 4 C UNL 1 34.786 -44.839 74.720 0.00 0.00 -0.018 A
16 ATOM 5 C UNL 1 34.208 -45.623 73.711 0.00 0.00 +0.012 A
17 ATOM 6 C UNL 1 32.837 -45.668 73.510 0.00 0.00 +0.046 A
18 ENDROOT
19 BRANCH 4 7
20 ATOM 7 C UNL 1 36.265 -44.807 74.914 0.00 0.00 -0.018 A
21 ATOM 8 C UNL 1 36.840 -44.968 76.179 0.00 0.00 +0.008 A
22 ATOM 9 C UNL 1 38.220 -44.942 76.345 0.00 0.00 +0.001 A
23 ATOM 10 C UNL 1 39.053 -44.765 75.258 0.00 0.00 +0.000 A
24 ATOM 11 C UNL 1 38.505 -44.603 73.996 0.00 0.00 +0.001 A
25 ATOM 12 C UNL 1 37.126 -44.628 73.827 0.00 0.00 +0.008 A
26 ENDBRANCH 4 7
27 BRANCH 1 13
28 ATOM 13 O UNL 1 30.638 -44.943 74.167 0.00 0.00 -0.483 OA
29 BRANCH 13 15
30 ATOM 14 C UNL 1 29.070 -43.224 73.766 0.00 0.00 +0.058 C
31 ATOM 15 C UNL 1 30.063 -44.175 73.116 0.00 0.00 +0.216 C
32 BRANCH 15 16
33 ATOM 16 C UNL 1 29.431 -45.148 72.125 0.00 0.00 +0.082 C
34 ATOM 17 O UNL 1 28.191 -45.276 72.149 0.00 0.00 -0.546 OA
35 ATOM 18 O UNL 1 30.205 -45.764 71.367 0.00 0.00 -0.546 OA
36 ENDBRANCH 15 16
37 ENDBRANCH 13 15
38 ENDBRANCH 1 13
39 TORSDOF 4