# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:16:29 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2
#
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
 6VY  6VY  '(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid'  ligand  32  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6VY
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
 6VY  N01   N  NH1    0  -0.761   1.5699  -0.0668  -0.4795
 6VY  C02   C  C      0   0.589   0.4680   0.6639  -0.1917
 6VY  O03   O  O      0  -0.449   0.4811   1.7264   0.3978
 6VY  C04   C  CH1    0  -0.743  -0.8295   0.0618  -0.7370
 6VY  C05   C  CR6    0   0.209  -2.0434   0.8723  -0.4019
 6VY  C06   C  CR16   0  -0.321  -2.8448   1.3492  -1.4339
 6VY  C07   C  CR16   0  -0.243  -3.9888   2.0904  -1.1663
 6VY  C08   C  CR16   0  -0.267  -4.3458   2.3615   0.1462
 6VY  C09   C  CR16   0  -0.248  -3.5526   1.8859   1.1840
 6VY  C10   C  CR16   0  -0.276  -2.4105   1.1471   0.9149
 6VY  S11   S  S      0   1.424  -1.0469  -1.6827  -0.1993
 6VY  O12   O  OS     0  -0.743   0.0408  -2.4139  -0.8932
 6VY  O13   O  OS    -1  -0.730  -0.8906  -1.6663   1.2635
 6VY  O14   O  OS     0  -0.725  -2.3839  -2.0698  -0.6625
 6VY  C15   C  CR6    0   0.378   2.9071   0.1902  -0.1668
 6VY  C16   C  CR16   0  -0.354   3.8174  -0.8328  -0.4511
 6VY  C17   C  CR16   0  -0.243   5.1676  -0.6709  -0.1952
 6VY  C18   C  CR16   0  -0.274   5.6410   0.5154   0.3511
 6VY  C19   C  CR16   0  -0.245   4.7396   1.5309   0.6324
 6VY  C20   C  CR16   0  -0.317   3.3810   1.3836   0.3812
 6VY  H011  H  HNH1   0   0.419   1.3884  -0.9766  -0.8941
 6VY  H041  H  HCH1   0   0.337  -0.7310  -0.0002  -1.8261
 6VY  H061  H  HCR6   0   0.254  -2.5709   1.1420  -2.4617
 6VY  H071  H  HCR6   0   0.255  -4.5988   2.4525  -1.9839
 6VY  H081  H  HCR6   0   0.255  -5.2359   2.9384   0.3616
 6VY  H091  H  HCR6   0   0.254  -3.8272   2.0911   2.2107
 6VY  H101  H  HCR6   0   0.250  -1.8106   0.7819   1.7368
 6VY  H161  H  HCR6   0   0.266   3.4623  -1.7640  -0.8771
 6VY  H171  H  HCR6   0   0.259   5.8511  -1.4780  -0.4253
 6VY  H181  H  HCR6   0   0.255   6.6960   0.6456   0.5521
 6VY  H191  H  HCR6   0   0.257   5.0918   2.4625   1.0563
 6VY  H201  H  HCR6   0   0.277   2.7102   2.1949   0.6094

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
 6VY  N01  C02   single    1.353  0.020  1.353
 6VY  N01  C15   single    1.397  0.020  1.397
 6VY  C02  O03   double    1.215  0.020  1.215
 6VY  C02  C04   single    1.531  0.020  1.531
 6VY  C04  C05   single    1.498  0.020  1.498
 6VY  C04  S11   single    1.838  0.020  1.838
 6VY  C05  C06   aromatic  1.391  0.020  1.391
 6VY  C05  C10   aromatic  1.394  0.020  1.394
 6VY  C06  C07   aromatic  1.389  0.020  1.389
 6VY  C07  C08   aromatic  1.387  0.020  1.387
 6VY  C08  C09   aromatic  1.390  0.020  1.390
 6VY  C09  C10   aromatic  1.387  0.020  1.387
 6VY  S11  O12   deloc     1.483  0.020  1.483
 6VY  S11  O13   deloc     1.471  0.020  1.471
 6VY  S11  O14   deloc     1.467  0.020  1.467
 6VY  C15  C16   aromatic  1.399  0.020  1.399
 6VY  C15  C20   aromatic  1.396  0.020  1.396
 6VY  C16  C17   aromatic  1.384  0.020  1.384
 6VY  C17  C18   aromatic  1.389  0.020  1.389
 6VY  C18  C19   aromatic  1.387  0.020  1.387
 6VY  C19  C20   aromatic  1.389  0.020  1.389
 6VY  N01  H011  single    0.860  0.020  1.020
 6VY  C04  H041  single    0.970  0.020  1.090
 6VY  C06  H061  single    0.930  0.020  1.080
 6VY  C07  H071  single    0.930  0.020  1.080
 6VY  C08  H081  single    0.930  0.020  1.080
 6VY  C09  H091  single    0.930  0.020  1.080
 6VY  C10  H101  single    0.930  0.020  1.080
 6VY  C16  H161  single    0.930  0.020  1.080
 6VY  C17  H171  single    0.930  0.020  1.080
 6VY  C18  H181  single    0.930  0.020  1.080
 6VY  C19  H191  single    0.930  0.020  1.080
 6VY  C20  H201  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
 6VY  H011  N01  C15  115.28  3.000
 6VY  H011  N01  C02  115.14  3.000
 6VY  C15   N01  C02  129.23  3.000
 6VY  C04   C02  O03  121.72  3.000
 6VY  C04   C02  N01  113.71  3.000
 6VY  O03   C02  N01  124.51  3.000
 6VY  H041  C04  S11  104.35  3.000
 6VY  H041  C04  C05  109.03  3.000
 6VY  S11   C04  C05  110.63  3.000
 6VY  H041  C04  C02  107.47  3.000
 6VY  S11   C04  C02  111.67  3.000
 6VY  C05   C04  C02  113.23  3.000
 6VY  C10   C05  C06  118.78  3.000
 6VY  C10   C05  C04  122.10  3.000
 6VY  C06   C05  C04  119.11  3.000
 6VY  H061  C06  C07  119.53  3.000
 6VY  H061  C06  C05  119.51  3.000
 6VY  C07   C06  C05  120.97  3.000
 6VY  H071  C07  C08  120.29  3.000
 6VY  H071  C07  C06  119.81  3.000
 6VY  C08   C07  C06  119.90  3.000
 6VY  H081  C08  C09  120.21  3.000
 6VY  H081  C08  C07  120.27  3.000
 6VY  C09   C08  C07  119.52  3.000
 6VY  H091  C09  C10  119.61  3.000
 6VY  H091  C09  C08  119.90  3.000
 6VY  C10   C09  C08  120.49  3.000
 6VY  H101  C10  C09  119.31  3.000
 6VY  H101  C10  C05  120.35  3.000
 6VY  C09   C10  C05  120.34  3.000
 6VY  O14   S11  O13  114.44  3.000
 6VY  O14   S11  O12  112.99  3.000
 6VY  O13   S11  O12  113.13  3.000
 6VY  O14   S11  C04  105.41  3.000
 6VY  O13   S11  C04  105.53  3.000
 6VY  O12   S11  C04  104.14  3.000
 6VY  C20   C15  C16  118.95  3.000
 6VY  C20   C15  N01  124.75  3.000
 6VY  C16   C15  N01  116.29  3.000
 6VY  H161  C16  C17  119.53  3.000
 6VY  H161  C16  C15  119.67  3.000
 6VY  C17   C16  C15  120.80  3.000
 6VY  H171  C17  C18  120.34  3.000
 6VY  H171  C17  C16  119.32  3.000
 6VY  C18   C17  C16  120.34  3.000
 6VY  H181  C18  C19  120.54  3.000
 6VY  H181  C18  C17  120.54  3.000
 6VY  C19   C18  C17  118.92  3.000
 6VY  H191  C19  C20  118.70  3.000
 6VY  H191  C19  C18  119.88  3.000
 6VY  C20   C19  C18  121.42  3.000
 6VY  H201  C20  C19  119.39  3.000
 6VY  H201  C20  C15  121.04  3.000
 6VY  C19   C20  C15  119.57  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
 6VY  CONST_01  C08   C07  C06  C05    0.00  0.0  0
 6VY  CONST_02  C08   C09  C10  C05    0.00  0.0  0
 6VY  CONST_03  C09   C10  C05  C06    0.00  0.0  0
 6VY  CONST_04  C09   C08  C07  C06    0.00  0.0  0
 6VY  CONST_05  C10   C05  C06  C07    0.00  0.0  0
 6VY  CONST_06  C10   C09  C08  C07    0.00  0.0  0
 6VY  CONST_07  C18   C17  C16  C15    0.00  0.0  0
 6VY  CONST_08  C18   C19  C20  C15    0.00  0.0  0
 6VY  CONST_09  C19   C20  C15  C16    0.00  0.0  0
 6VY  CONST_10  C19   C18  C17  C16    0.00  0.0  0
 6VY  CONST_11  C20   C15  C16  C17    0.00  0.0  0
 6VY  CONST_12  C20   C19  C18  C17    0.00  0.0  0
 6VY  CONST_13  C17   C16  C15  N01  180.00  0.0  0
 6VY  CONST_14  C19   C20  C15  N01  180.00  0.0  0
 6VY  CONST_15  C07   C06  C05  C04  180.00  0.0  0
 6VY  CONST_16  C09   C10  C05  C04  180.00  0.0  0
 6VY  CONST_17  H071  C07  C06  C05  180.00  0.0  0
 6VY  CONST_18  H091  C09  C10  C05  180.00  0.0  0
 6VY  CONST_19  H101  C10  C05  C06  180.00  0.0  0
 6VY  CONST_20  H081  C08  C07  C06  180.00  0.0  0
 6VY  CONST_21  H061  C06  C07  C08  180.00  0.0  0
 6VY  CONST_22  H171  C17  C16  C15  180.00  0.0  0
 6VY  CONST_23  H191  C19  C20  C15  180.00  0.0  0
 6VY  CONST_24  H201  C20  C15  C16  180.00  0.0  0
 6VY  CONST_25  H181  C18  C17  C16  180.00  0.0  0
 6VY  CONST_26  H161  C16  C17  C18  180.00  0.0  0
 6VY  CONST_27  C16   C15  N01  C02  180.00  0.0  0
 6VY  CONST_28  C20   C15  N01  C02    0.00  0.0  0
 6VY  CONST_29  H011  N01  C15  C16    0.00  0.0  0
 6VY  CONST_30  C15   N01  C02  O03    0.00  0.0  0
 6VY  CONST_31  C15   N01  C02  C04  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6VY  chir_01  C04  C02  C05  S11  positiv

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
 6VY  plan-1  C04   0.020
 6VY  plan-1  C05   0.020
 6VY  plan-1  C06   0.020
 6VY  plan-1  C07   0.020
 6VY  plan-1  C08   0.020
 6VY  plan-1  C09   0.020
 6VY  plan-1  C10   0.020
 6VY  plan-1  H061  0.020
 6VY  plan-1  H071  0.020
 6VY  plan-1  H081  0.020
 6VY  plan-1  H091  0.020
 6VY  plan-1  H101  0.020
 6VY  plan-2  N01   0.020
 6VY  plan-2  C15   0.020
 6VY  plan-2  C16   0.020
 6VY  plan-2  C17   0.020
 6VY  plan-2  C18   0.020
 6VY  plan-2  C19   0.020
 6VY  plan-2  C20   0.020
 6VY  plan-2  H161  0.020
 6VY  plan-2  H171  0.020
 6VY  plan-2  H181  0.020
 6VY  plan-2  H191  0.020
 6VY  plan-2  H201  0.020
 6VY  plan-3  N01   0.020
 6VY  plan-3  C02   0.020
 6VY  plan-3  O03   0.020
 6VY  plan-3  C04   0.020
 6VY  plan-3  C15   0.020
 6VY  plan-3  H011  0.020

