# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:51:05 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N/Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 V9S  V9S  '6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid'  ligand  75  45  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V9S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 V9S  S1   S  S2     0   0.217  -4.1251   -2.9873  21.8431
 V9S  C17  C  CR6    0   0.058  -5.2366   -1.0073  26.0823
 V9S  C21  C  CR16   0  -0.292  -5.3627    0.7648  27.6941
 V9S  C31  C  CR16   0  -0.298   0.3573    5.0371  18.3181
 V9S  O2   O  OC    -1  -0.588  -2.8655    6.1973  25.4167
 V9S  O3   O  O      0  -0.590  -0.8167    5.3792  25.0250
 V9S  C26  C  CR6    0   0.016  -2.6720    4.1490  24.2892
 V9S  C25  C  CR6    0   0.316  -2.5803    3.9661  22.8996
 V9S  O4   O  O2     0  -0.464  -1.9402    4.9238  22.2061
 V9S  C28  C  CH2    0  -0.164  -1.7732    4.7524  20.8101
 V9S  C29  C  CH2    0  -0.538  -0.9422    5.9129  20.2875
 V9S  C30  C  CR6    0   0.104  -0.7259    5.7642  18.8068
 V9S  C35  C  CR16   0  -0.300  -1.6304    6.3047  17.8959
 V9S  C34  C  CR16   0  -0.238  -1.4575    6.1253  16.5299
 V9S  C33  C  CR16   0  -0.269  -0.3743    5.3981  16.0540
 V9S  C32  C  CR16   0  -0.238   0.5345    4.8554  16.9533
 V9S  C24  C  CR16   0  -0.280  -3.1762    2.8446  22.3458
 V9S  C23  C  CR16   0  -0.326  -3.8020    1.9323  23.1851
 V9S  N5   N  N      0  -0.455  -3.2777    3.2715  25.0669
 V9S  C22  C  CR6    0   0.202  -3.8228    2.1646  24.5529
 V9S  C19  C  CR6    0   0.094  -4.4424    1.2234  25.5112
 V9S  C20  C  CR16   0  -0.286  -4.7992    1.6490  26.7954
 V9S  C16  C  CR6    0   0.057  -5.5873   -0.5703  27.3639
 V9S  C15  C  CH2    0  -0.506  -6.1763   -1.5174  28.3689
 V9S  C14  C  CH2    0  -0.451  -6.9522   -2.6299  27.6871
 V9S  C13  C  CH2    0  -0.556  -6.0741   -3.3601  26.6797
 V9S  C18  C  CR16   0  -0.377  -4.6688   -0.1045  25.1793
 V9S  C12  C  C      0   0.246  -5.4324   -2.4196  25.6990
 V9S  N4   N  N      0  -0.264  -5.0109   -2.7580  24.5409
 V9S  N3   N  NH1    0  -0.523  -5.1042   -4.0233  24.1141
 V9S  C10  C  CR5    0   0.329  -4.6671   -4.2889  22.8623
 V9S  N2   N  N      0  -0.470  -4.6230   -5.4664  22.3298
 V9S  C11  C  CR15   0  -0.527  -3.8181   -4.1479  20.6075
 V9S  C9   C  CR5    0   0.223  -4.1394   -5.3878  21.0492
 V9S  C8   C  C      0   0.516  -3.9747   -6.6114  20.2254
 V9S  O1   O  O      0  -0.474  -3.5422   -6.5613  19.0826
 V9S  N1   N  NH1    0  -0.643  -4.3357   -7.7511  20.8334
 V9S  C7   C  CH2    0  -0.356  -4.1869   -9.0360  20.1948
 V9S  C4   C  CR6    0   0.110  -2.7494   -9.4802  20.0571
 V9S  C3   C  CR16   0  -0.307  -2.3035  -10.0598  18.8744
 V9S  C1   C  CR16   0  -0.240  -0.9912  -10.4989  18.7489
 V9S  C5   C  CR16   0  -0.288  -1.8561   -9.3445  21.1168
 V9S  C6   C  CR16   0  -0.241  -0.5435   -9.7776  20.9937
 V9S  C2   C  CR16   0  -0.268  -0.1062  -10.3565  19.8084
 V9S  H1   H  HCR6   0   0.249  -5.6411    1.1155  28.6812
 V9S  H2   H  HCR6   0   0.248   1.0713    4.6112  19.0139
 V9S  H4   H  HCH2   0   0.229  -2.7456    4.7295  20.3042
 V9S  H5   H  HCH2   0   0.229  -1.2663    3.8038  20.5979
 V9S  H6   H  HCH2   0   0.256   0.0174    5.9342  20.8092
 V9S  H7   H  HCH2   0   0.256  -1.4531    6.8539  20.5036
 V9S  H8   H  HCR6   0   0.248  -2.4776    6.8754  18.2588
 V9S  H9   H  HCR6   0   0.252  -2.1687    6.5558  15.8365
 V9S  H10  H  HCR6   0   0.253  -0.2372    5.2581  14.9895
 V9S  H11  H  HCR6   0   0.252   1.3843    4.2905  16.5918
 V9S  H12  H  HCR6   0   0.286  -3.1711    2.6601  21.2797
 V9S  H13  H  HCR6   0   0.262  -4.2776    1.0633  22.7520
 V9S  H14  H  HCR6   0   0.248  -4.6376    2.6788  27.0838
 V9S  H15  H  HCH2   0   0.251  -5.3722   -1.9529  28.9727
 V9S  H16  H  HCH2   0   0.257  -6.8165   -0.9700  29.0632
 V9S  H17  H  HCH2   0   0.238  -7.8237   -2.2119  27.1766
 V9S  H18  H  HCH2   0   0.250  -7.3267   -3.3412  28.4237
 V9S  H19  H  HCH2   0   0.264  -6.6768   -4.1062  26.1543
 V9S  H20  H  HCH2   0   0.274  -5.2876   -3.9136  27.2068
 V9S  H21  H  HCR6   0   0.249  -4.3805   -0.4759  24.2053
 V9S  H22  H  HNH1   0   0.418  -5.3836   -4.7975  24.7044
 V9S  H23  H  HCR5   0   0.305  -3.4215   -3.8582  19.6479
 V9S  H24  H  HNH1   0   0.408  -4.6646   -7.7052  21.7847
 V9S  H25  H  HCH2   0   0.258  -4.6634   -9.0209  19.2125
 V9S  H26  H  HCH2   0   0.274  -4.7397   -9.7568  20.7987
 V9S  H27  H  HCR6   0   0.249  -2.9869  -10.1643  18.0395
 V9S  H28  H  HCR6   0   0.252  -0.6590  -10.9437  17.8195
 V9S  H29  H  HCR6   0   0.247  -2.1833   -8.8912  22.0452
 V9S  H30  H  HCR6   0   0.252   0.1402   -9.6632  21.8254
 V9S  H31  H  HCR6   0   0.252   0.9186  -10.6913  19.7118
 V9S  C27  C  C      0   0.364  -2.0575    5.3662  24.9707

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 V9S  C33  C34  aromatic  1.389  0.020  1.389
 V9S  C33  C32  aromatic  1.389  0.020  1.389
 V9S  C34  C35  aromatic  1.389  0.020  1.389
 V9S  C32  C31  aromatic  1.388  0.020  1.388
 V9S  C35  C30  aromatic  1.393  0.020  1.393
 V9S  C31  C30  aromatic  1.393  0.020  1.393
 V9S  C1   C3   aromatic  1.389  0.020  1.389
 V9S  C1   C2   aromatic  1.388  0.020  1.388
 V9S  C3   C4   aromatic  1.390  0.020  1.390
 V9S  C30  C29  single    1.504  0.020  1.504
 V9S  O1   C8   double    1.223  0.020  1.223
 V9S  C2   C6   aromatic  1.390  0.020  1.390
 V9S  C4   C7   single    1.511  0.020  1.511
 V9S  C4   C5   aromatic  1.393  0.020  1.393
 V9S  C7   N1   single    1.442  0.020  1.442
 V9S  C29  C28  single    1.520  0.020  1.520
 V9S  C8   N1   single    1.341  0.020  1.341
 V9S  C8   C9   single    1.484  0.020  1.484
 V9S  C11  C9   aromatic  1.355  0.020  1.355
 V9S  C11  S1   aromatic  1.723  0.020  1.723
 V9S  C6   C5   aromatic  1.388  0.020  1.388
 V9S  C28  O4   single    1.416  0.020  1.416
 V9S  C9   N2   aromatic  1.371  0.020  1.371
 V9S  S1   C10  aromatic  1.740  0.020  1.740
 V9S  O4   C25  single    1.345  0.020  1.345
 V9S  C24  C25  aromatic  1.385  0.020  1.385
 V9S  C24  C23  aromatic  1.389  0.020  1.389
 V9S  N2   C10  aromatic  1.293  0.020  1.293
 V9S  C25  C26  aromatic  1.405  0.020  1.405
 V9S  C10  N3   single    1.352  0.020  1.352
 V9S  C23  C22  aromatic  1.388  0.020  1.388
 V9S  C26  C27  single    1.524  0.020  1.524
 V9S  C26  N5   aromatic  1.320  0.020  1.320
 V9S  N3   N4   single    1.339  0.020  1.339
 V9S  C22  N5   aromatic  1.337  0.020  1.337
 V9S  C22  C19  single    1.479  0.020  1.479
 V9S  O3   C27  deloc     1.242  0.020  1.242
 V9S  N4   C12  double    1.278  0.020  1.278
 V9S  C27  O2   deloc     1.242  0.020  1.242
 V9S  C18  C19  aromatic  1.387  0.020  1.387
 V9S  C18  C17  aromatic  1.397  0.020  1.397
 V9S  C19  C20  aromatic  1.399  0.020  1.399
 V9S  C12  C17  single    1.476  0.020  1.476
 V9S  C12  C13  single    1.503  0.020  1.503
 V9S  C17  C16  aromatic  1.399  0.020  1.399
 V9S  C20  C21  aromatic  1.381  0.020  1.381
 V9S  C13  C14  single    1.523  0.020  1.523
 V9S  C16  C21  aromatic  1.394  0.020  1.394
 V9S  C16  C15  single    1.501  0.020  1.501
 V9S  C14  C15  single    1.518  0.020  1.518
 V9S  C21  H1   single    0.930  0.020  1.080
 V9S  C31  H2   single    0.930  0.020  1.080
 V9S  C28  H4   single    0.970  0.020  1.090
 V9S  C28  H5   single    0.970  0.020  1.090
 V9S  C29  H6   single    0.970  0.020  1.090
 V9S  C29  H7   single    0.970  0.020  1.090
 V9S  C35  H8   single    0.930  0.020  1.080
 V9S  C34  H9   single    0.930  0.020  1.080
 V9S  C33  H10  single    0.930  0.020  1.080
 V9S  C32  H11  single    0.930  0.020  1.080
 V9S  C24  H12  single    0.930  0.020  1.080
 V9S  C23  H13  single    0.930  0.020  1.080
 V9S  C20  H14  single    0.930  0.020  1.080
 V9S  C15  H15  single    0.970  0.020  1.090
 V9S  C15  H16  single    0.970  0.020  1.090
 V9S  C14  H17  single    0.970  0.020  1.090
 V9S  C14  H18  single    0.970  0.020  1.090
 V9S  C13  H19  single    0.970  0.020  1.090
 V9S  C13  H20  single    0.970  0.020  1.090
 V9S  C18  H21  single    0.930  0.020  1.080
 V9S  N3   H22  single    0.860  0.020  1.020
 V9S  C11  H23  single    0.930  0.020  1.080
 V9S  N1   H24  single    0.860  0.020  1.020
 V9S  C7   H25  single    0.970  0.020  1.090
 V9S  C7   H26  single    0.970  0.020  1.090
 V9S  C3   H27  single    0.930  0.020  1.080
 V9S  C1   H28  single    0.930  0.020  1.080
 V9S  C5   H29  single    0.930  0.020  1.080
 V9S  C6   H30  single    0.930  0.020  1.080
 V9S  C2   H31  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V9S  C11  S1   C10   88.37  3.000
 V9S  C12  C17  C18  120.28  3.000
 V9S  C12  C17  C16  120.23  3.000
 V9S  C18  C17  C16  119.48  3.000
 V9S  H1   C21  C16  118.97  3.000
 V9S  H1   C21  C20  119.36  3.000
 V9S  C16  C21  C20  121.67  3.000
 V9S  H2   C31  C32  119.70  3.000
 V9S  H2   C31  C30  119.47  3.000
 V9S  C32  C31  C30  120.83  3.000
 V9S  N5   C26  C25  121.76  3.000
 V9S  N5   C26  C27  116.90  3.000
 V9S  C25  C26  C27  121.33  3.000
 V9S  C24  C25  O4   125.11  3.000
 V9S  C24  C25  C26  118.22  3.000
 V9S  O4   C25  C26  116.65  3.000
 V9S  C28  O4   C25  118.57  3.000
 V9S  H5   C28  H4   107.62  3.000
 V9S  H5   C28  C29  109.95  3.000
 V9S  H4   C28  C29  110.01  3.000
 V9S  H5   C28  O4   110.49  3.000
 V9S  H4   C28  O4   110.66  3.000
 V9S  C29  C28  O4   108.12  3.000
 V9S  H7   C29  H6   107.43  3.000
 V9S  H7   C29  C30  110.32  3.000
 V9S  H6   C29  C30  110.23  3.000
 V9S  H7   C29  C28  109.51  3.000
 V9S  H6   C29  C28  109.33  3.000
 V9S  C30  C29  C28  109.98  3.000
 V9S  C35  C30  C29  120.81  3.000
 V9S  C29  C30  C31  120.59  3.000
 V9S  C35  C30  C31  118.55  3.000
 V9S  H8   C35  C34  119.65  3.000
 V9S  H8   C35  C30  119.53  3.000
 V9S  C34  C35  C30  120.82  3.000
 V9S  H9   C34  C33  120.08  3.000
 V9S  H9   C34  C35  119.80  3.000
 V9S  C33  C34  C35  120.12  3.000
 V9S  H10  C33  C32  120.22  3.000
 V9S  H10  C33  C34  120.23  3.000
 V9S  C32  C33  C34  119.55  3.000
 V9S  H11  C32  C33  120.09  3.000
 V9S  H11  C32  C31  119.79  3.000
 V9S  C33  C32  C31  120.12  3.000
 V9S  H12  C24  C23  119.05  3.000
 V9S  H12  C24  C25  122.00  3.000
 V9S  C23  C24  C25  118.95  3.000
 V9S  H13  C23  C22  121.52  3.000
 V9S  H13  C23  C24  118.96  3.000
 V9S  C22  C23  C24  119.51  3.000
 V9S  C22  N5   C26  120.74  3.000
 V9S  C19  C22  N5   116.65  3.000
 V9S  C19  C22  C23  122.58  3.000
 V9S  N5   C22  C23  120.77  3.000
 V9S  C18  C19  C20  117.98  3.000
 V9S  C20  C19  C22  120.52  3.000
 V9S  C18  C19  C22  121.49  3.000
 V9S  H14  C20  C19  119.75  3.000
 V9S  H14  C20  C21  119.81  3.000
 V9S  C19  C20  C21  120.44  3.000
 V9S  C15  C16  C21  120.60  3.000
 V9S  C15  C16  C17  120.97  3.000
 V9S  C21  C16  C17  118.43  3.000
 V9S  H16  C15  H15  106.21  3.000
 V9S  H16  C15  C14  110.69  3.000
 V9S  H15  C15  C14  109.34  3.000
 V9S  H16  C15  C16  109.85  3.000
 V9S  H15  C15  C16  109.37  3.000
 V9S  C14  C15  C16  111.23  3.000
 V9S  H18  C14  H17  106.92  3.000
 V9S  H18  C14  C13  109.40  3.000
 V9S  H17  C14  C13  109.52  3.000
 V9S  H18  C14  C15  110.50  3.000
 V9S  H17  C14  C15  109.70  3.000
 V9S  C13  C14  C15  110.72  3.000
 V9S  H20  C13  H19  106.37  3.000
 V9S  H20  C13  C12  108.86  3.000
 V9S  H19  C13  C12  110.41  3.000
 V9S  H20  C13  C14  109.73  3.000
 V9S  H19  C13  C14  109.10  3.000
 V9S  C12  C13  C14  112.20  3.000
 V9S  H21  C18  C19  120.04  3.000
 V9S  H21  C18  C17  117.92  3.000
 V9S  C19  C18  C17  122.01  3.000
 V9S  N4   C12  C13  124.50  3.000
 V9S  C13  C12  C17  119.08  3.000
 V9S  N4   C12  C17  116.41  3.000
 V9S  N3   N4   C12  121.08  3.000
 V9S  H22  N3   C10  118.59  3.000
 V9S  H22  N3   N4   123.77  3.000
 V9S  C10  N3   N4   117.28  3.000
 V9S  N2   C10  N3   124.83  3.000
 V9S  N3   C10  S1   119.74  3.000
 V9S  N2   C10  S1   115.43  3.000
 V9S  C9   N2   C10  110.15  3.000
 V9S  H23  C11  C9   128.57  3.000
 V9S  H23  C11  S1   121.53  3.000
 V9S  C9   C11  S1   109.90  3.000
 V9S  C8   C9   C11  123.17  3.000
 V9S  C11  C9   N2   116.14  3.000
 V9S  C8   C9   N2   120.68  3.000
 V9S  N1   C8   O1   123.61  3.000
 V9S  N1   C8   C9   114.78  3.000
 V9S  O1   C8   C9   121.61  3.000
 V9S  H24  N1   C7   119.49  3.000
 V9S  H24  N1   C8   118.49  3.000
 V9S  C7   N1   C8   121.90  3.000
 V9S  H26  C7   H25  106.62  3.000
 V9S  H26  C7   C4   109.78  3.000
 V9S  H25  C7   C4   109.71  3.000
 V9S  H26  C7   N1   106.93  3.000
 V9S  H25  C7   N1   109.93  3.000
 V9S  C4   C7   N1   113.60  3.000
 V9S  C5   C4   C3   118.82  3.000
 V9S  C5   C4   C7   120.82  3.000
 V9S  C3   C4   C7   120.34  3.000
 V9S  H27  C3   C1   119.70  3.000
 V9S  H27  C3   C4   119.54  3.000
 V9S  C1   C3   C4   120.76  3.000
 V9S  H28  C1   C2   120.13  3.000
 V9S  H28  C1   C3   119.81  3.000
 V9S  C2   C1   C3   120.06  3.000
 V9S  H29  C5   C6   119.48  3.000
 V9S  H29  C5   C4   119.93  3.000
 V9S  C6   C5   C4   120.59  3.000
 V9S  H30  C6   C2   120.03  3.000
 V9S  H30  C6   C5   119.75  3.000
 V9S  C2   C6   C5   120.22  3.000
 V9S  H31  C2   C6   120.19  3.000
 V9S  H31  C2   C1   120.26  3.000
 V9S  C6   C2   C1   119.55  3.000
 V9S  C26  C27  O3   115.51  3.000
 V9S  O3   C27  O2   128.84  3.000
 V9S  C26  C27  O2   115.64  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 V9S  CONST_01  N2   C9   C11  S1      0.00   0.0  0
 V9S  CONST_02  C9   N2   C10  S1      0.00   0.0  0
 V9S  CONST_03  C22  C19  C18  C17   180.00   0.0  0
 V9S  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 V9S  CONST_05  C20  C21  C16  C17     0.00   0.0  0
 V9S  CONST_06  C22  C19  C20  C21   180.00   0.0  0
 V9S  CONST_07  C18  C19  C20  C21     0.00   0.0  0
 V9S  CONST_08  C18  C17  C16  C21     0.00   0.0  0
 V9S  CONST_09  C34  C33  C32  C31     0.00   0.0  0
 V9S  CONST_10  C34  C35  C30  C31     0.00   0.0  0
 V9S  CONST_11  C23  C24  C25  C26     0.00   0.0  0
 V9S  CONST_12  C23  C22  N5   C26     0.00   0.0  0
 V9S  CONST_13  C19  C22  N5   C26   180.00   0.0  0
 V9S  CONST_14  C22  C23  C24  C25     0.00   0.0  0
 V9S  CONST_15  C22  N5   C26  C25     0.00   0.0  0
 V9S  CONST_16  C33  C34  C35  C30     0.00   0.0  0
 V9S  CONST_17  C33  C32  C31  C30     0.00   0.0  0
 V9S  CONST_18  C32  C33  C34  C35     0.00   0.0  0
 V9S  CONST_19  C32  C31  C30  C35     0.00   0.0  0
 V9S  CONST_20  N5   C26  C25  C24     0.00   0.0  0
 V9S  CONST_21  N5   C22  C23  C24     0.00   0.0  0
 V9S  CONST_22  C19  C22  C23  C24   180.00   0.0  0
 V9S  CONST_27  C16  C17  C18  C19     0.00   0.0  0
 V9S  CONST_28  C16  C21  C20  C19     0.00   0.0  0
 V9S  CONST_29  C9   C11  S1   C10     0.00   0.0  0
 V9S  CONST_30  C11  C9   N2   C10     0.00   0.0  0
 V9S  CONST_31  C11  S1   C10  N2      0.00   0.0  0
 V9S  CONST_32  C2   C1   C3   C4      0.00   0.0  0
 V9S  CONST_33  C2   C6   C5   C4      0.00   0.0  0
 V9S  CONST_34  C6   C2   C1   C3      0.00   0.0  0
 V9S  CONST_35  C6   C5   C4   C3      0.00   0.0  0
 V9S  CONST_36  C5   C4   C3   C1      0.00   0.0  0
 V9S  CONST_37  C5   C6   C2   C1      0.00   0.0  0
 V9S  CONST_38  C8   C9   C11  S1    180.00   0.0  0
 V9S  CONST_39  C24  C25  C26  C27   180.00   0.0  0
 V9S  CONST_40  C22  N5   C26  C27   180.00   0.0  0
 V9S  CONST_41  C23  C24  C25  O4    180.00   0.0  0
 V9S  CONST_42  N5   C26  C25  O4    180.00   0.0  0
 V9S  CONST_43  C34  C35  C30  C29   180.00   0.0  0
 V9S  CONST_44  C32  C31  C30  C29   180.00   0.0  0
 V9S  CONST_45  C11  S1   C10  N3    180.00   0.0  0
 V9S  CONST_46  C9   N2   C10  N3    180.00   0.0  0
 V9S  CONST_47  C8   C9   N2   C10   180.00   0.0  0
 V9S  CONST_48  C1   C3   C4   C7    180.00   0.0  0
 V9S  CONST_49  C6   C5   C4   C7    180.00   0.0  0
 V9S  CONST_50  H1   C21  C16  C17   180.00   0.0  0
 V9S  CONST_51  H10  C33  C32  C31   180.00   0.0  0
 V9S  CONST_52  H8   C35  C30  C31   180.00   0.0  0
 V9S  CONST_53  H12  C24  C25  C26   180.00   0.0  0
 V9S  CONST_54  H13  C23  C24  C25   180.00   0.0  0
 V9S  CONST_55  H9   C34  C35  C30   180.00   0.0  0
 V9S  CONST_56  H11  C32  C31  C30   180.00   0.0  0
 V9S  CONST_57  H2   C31  C30  C35   180.00   0.0  0
 V9S  CONST_58  H21  C18  C19  C22     0.00   0.0  0
 V9S  CONST_59  H14  C20  C19  C22     0.00   0.0  0
 V9S  CONST_60  H23  C11  S1   C10   180.00   0.0  0
 V9S  CONST_61  H28  C1   C3   C4    180.00   0.0  0
 V9S  CONST_62  H30  C6   C5   C4    180.00   0.0  0
 V9S  CONST_63  H31  C2   C1   C3    180.00   0.0  0
 V9S  CONST_64  H29  C5   C4   C3    180.00   0.0  0
 V9S  CONST_65  H27  C3   C4   C5    180.00   0.0  0
 V9S  CONST_66  N4   N3   C10  S1      0.00   0.0  0
 V9S  CONST_67  C10  N3   N4   C12   180.00   0.0  0
 V9S  CONST_68  N2   C10  N3   N4    180.00   0.0  0
 V9S  CONST_69  H22  N3   C10  S1    180.00   0.0  0
 V9S  CONST_70  C7   N1   C8   C9    180.00   0.0  0
 V9S  CONST_71  H24  N1   C8   C9      0.00   0.0  0
 V9S  CONST_72  C7   N1   C8   O1      0.00   0.0  0
 V9S  Var_01    C14  C13  C12  C17    24.30  30.0  1
 V9S  Var_02    C14  C15  C16  C17   -29.04  30.0  1
 V9S  Var_03    C13  C12  C17  C16     2.98  30.0  1
 V9S  Var_04    C13  C14  C15  C16    55.43  30.0  1
 V9S  Var_05    C12  C13  C14  C15   -53.30  30.0  1
 V9S  Var_06    C28  C29  C30  C31   -88.11  30.0  2
 V9S  Var_07    C25  C26  C27  O2    109.73  30.0  3
 V9S  Var_08    C24  C25  O4   C28    -4.37  30.0  2
 V9S  Var_09    O1   C8   C9   N2   -179.83  30.0  2
 V9S  Var_10    C3   C4   C7   N1   -137.03  30.0  2
 V9S  Var_11    C29  C28  O4   C25  -176.05  30.0  1
 V9S  Var_12    C30  C29  C28  O4    179.38  30.0  2
 V9S  Var_13    C4   C7   N1   C8     70.54  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 V9S  plan-1  S1   0.020
 V9S  plan-1  N3   0.020
 V9S  plan-1  C10  0.020
 V9S  plan-1  N2   0.020
 V9S  plan-1  C11  0.020
 V9S  plan-1  C9   0.020
 V9S  plan-1  C8   0.020
 V9S  plan-1  H23  0.020
 V9S  plan-2  O2   0.020
 V9S  plan-2  O3   0.020
 V9S  plan-2  C26  0.020
 V9S  plan-2  C27  0.020
 V9S  plan-3  C17  0.020
 V9S  plan-3  C13  0.020
 V9S  plan-3  C12  0.020
 V9S  plan-3  N4   0.020
 V9S  plan-3  N3   0.020
 V9S  plan-4  C31  0.020
 V9S  plan-4  C29  0.020
 V9S  plan-4  C30  0.020
 V9S  plan-4  C35  0.020
 V9S  plan-4  C34  0.020
 V9S  plan-4  C33  0.020
 V9S  plan-4  C32  0.020
 V9S  plan-4  H2   0.020
 V9S  plan-4  H8   0.020
 V9S  plan-4  H9   0.020
 V9S  plan-4  H10  0.020
 V9S  plan-4  H11  0.020
 V9S  plan-5  C17  0.020
 V9S  plan-5  C21  0.020
 V9S  plan-5  C22  0.020
 V9S  plan-5  C19  0.020
 V9S  plan-5  C20  0.020
 V9S  plan-5  C16  0.020
 V9S  plan-5  C15  0.020
 V9S  plan-5  C18  0.020
 V9S  plan-5  C12  0.020
 V9S  plan-5  H1   0.020
 V9S  plan-5  H14  0.020
 V9S  plan-5  H21  0.020
 V9S  plan-6  C26  0.020
 V9S  plan-6  C25  0.020
 V9S  plan-6  O4   0.020
 V9S  plan-6  C24  0.020
 V9S  plan-6  C23  0.020
 V9S  plan-6  N5   0.020
 V9S  plan-6  C22  0.020
 V9S  plan-6  C19  0.020
 V9S  plan-6  H12  0.020
 V9S  plan-6  H13  0.020
 V9S  plan-6  C27  0.020
 V9S  plan-7  C7   0.020
 V9S  plan-7  C4   0.020
 V9S  plan-7  C3   0.020
 V9S  plan-7  C1   0.020
 V9S  plan-7  C5   0.020
 V9S  plan-7  C6   0.020
 V9S  plan-7  C2   0.020
 V9S  plan-7  H27  0.020
 V9S  plan-7  H28  0.020
 V9S  plan-7  H29  0.020
 V9S  plan-7  H30  0.020
 V9S  plan-7  H31  0.020
 V9S  plan-8  C9   0.020
 V9S  plan-8  C8   0.020
 V9S  plan-8  O1   0.020
 V9S  plan-8  N1   0.020
 V9S  plan-8  C7   0.020
 V9S  plan-8  H24  0.020
 V9S  plan-9  N4   0.020
 V9S  plan-9  N3   0.020
 V9S  plan-9  C10  0.020
 V9S  plan-9  H22  0.020

