# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:56:44 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2=O
#
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
 0S0  0S0  4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide  ligand  30  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0S0
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
 0S0  O01  O  O     0  -0.470   3.4958  -2.2826   0.0689
 0S0  C02  C  CR6   0   0.522   3.8582  -1.1189   0.0374
 0S0  N03  N  NR16  0  -0.700   5.2249  -0.8290   0.0396
 0S0  C04  C  CR6   0   0.642   5.7702   0.3953   0.0084
 0S0  O05  O  OH1   0  -0.567   7.0835   0.4007   0.0191
 0S0  C06  C  CR16  0  -0.470   4.9610   1.5166  -0.0310
 0S0  C07  C  CR16  0  -0.132   3.5911   1.3169  -0.0349
 0S0  C08  C  CR6   0  -0.009   3.0179   0.0552  -0.0017
 0S0  N09  N  N     0  -0.229   1.6637  -0.2035  -0.0052
 0S0  N10  N  N     0  -0.295   0.9079   0.7868  -0.0113
 0S0  C11  C  CR6   0   0.248  -0.4601   0.4762  -0.0251
 0S0  C12  C  CR16  0  -0.266  -0.9859  -0.8138  -0.1277
 0S0  C13  C  CR16  0  -0.223  -2.3550  -1.0052  -0.1360
 0S0  C14  C  CR6   0  -0.219  -3.1997   0.0941  -0.0367
 0S0  S15  S  S     0   1.363  -4.9531  -0.1333  -0.0426
 0S0  O16  O  OS    0  -0.651  -5.2295  -1.4875  -0.5028
 0S0  N17  N  NC2   0  -0.887  -5.3036   0.0873   1.5567
 0S0  O18  O  OS    0  -0.666  -5.5860   0.9760  -0.7415
 0S0  C19  C  CR16  0  -0.208  -2.6940   1.3836   0.0617
 0S0  C20  C  CR16  0  -0.285  -1.3242   1.5678   0.0628
 0S0  H1   H  HNR6  0   0.433   5.8477  -1.6290   0.0707
 0S0  H2   H  HCR6  0   0.303   5.3935   2.5060  -0.0602
 0S0  H3   H  HCR6  0   0.296   2.9386   2.1797  -0.0667
 0S0  H5   H  HCR6  0   0.278  -0.3238  -1.6646  -0.2047
 0S0  H6   H  HCR6  0   0.286  -2.7547  -2.0064  -0.2216
 0S0  H7   H  HNC2  0   0.420  -6.2899   0.2878   1.6962
 0S0  H8   H  HNC2  0   0.416  -5.0204  -0.6984   2.1335
 0S0  H9   H  HCR6  0   0.288  -3.3532   2.2380   0.1350
 0S0  H10  H  HCR6  0   0.275  -0.9076   2.5640   0.1334
 0S0  H11  H  HOH1  0   0.509   7.4301   1.3030   0.0012

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
 0S0  C06  C07  single    1.384  0.020  1.384
 0S0  C06  C04  double    1.383  0.020  1.383
 0S0  O05  C04  single    1.313  0.020  1.313
 0S0  C07  C08  double    1.386  0.020  1.386
 0S0  C04  N03  single    1.341  0.020  1.341
 0S0  O18  S15  double    1.456  0.020  1.456
 0S0  O16  S15  double    1.457  0.020  1.457
 0S0  C13  C12  aromatic  1.382  0.020  1.382
 0S0  C13  C14  aromatic  1.390  0.020  1.390
 0S0  C12  C11  aromatic  1.397  0.020  1.397
 0S0  C08  N09  single    1.379  0.020  1.379
 0S0  C08  C02  single    1.444  0.020  1.444
 0S0  N03  C02  single    1.397  0.020  1.397
 0S0  N09  N10  double    1.246  0.020  1.246
 0S0  S15  C14  single    1.768  0.020  1.768
 0S0  S15  N17  single    1.652  0.020  1.652
 0S0  C02  O01  double    1.219  0.020  1.219
 0S0  C14  C19  aromatic  1.389  0.020  1.389
 0S0  C11  N10  single    1.403  0.020  1.403
 0S0  C11  C20  aromatic  1.395  0.020  1.395
 0S0  C19  C20  aromatic  1.382  0.020  1.382
 0S0  N03  H1   single    0.860  0.020  1.020
 0S0  C06  H2   single    0.930  0.020  1.080
 0S0  C07  H3   single    0.930  0.020  1.080
 0S0  C12  H5   single    0.930  0.020  1.080
 0S0  C13  H6   single    0.930  0.020  1.080
 0S0  N17  H7   single    0.890  0.020  1.040
 0S0  N17  H8   single    0.890  0.020  1.040
 0S0  C19  H9   single    0.930  0.020  1.080
 0S0  C20  H10  single    0.930  0.020  1.080
 0S0  O05  H11  single    0.850  0.020  0.980

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
 0S0  C08  C02  N03  113.61  3.000
 0S0  N03  C02  O01  119.26  3.000
 0S0  C08  C02  O01  127.13  3.000
 0S0  H1   N03  C04  118.12  3.000
 0S0  H1   N03  C02  115.91  3.000
 0S0  C04  N03  C02  125.97  3.000
 0S0  C06  C04  O05  125.58  3.000
 0S0  O05  C04  N03  114.22  3.000
 0S0  C06  C04  N03  120.20  3.000
 0S0  H11  O05  C04  111.23  3.000
 0S0  H2   C06  C07  121.89  3.000
 0S0  H2   C06  C04  120.60  3.000
 0S0  C07  C06  C04  117.52  3.000
 0S0  H3   C07  C08  118.49  3.000
 0S0  H3   C07  C06  118.80  3.000
 0S0  C08  C07  C06  122.71  3.000
 0S0  N09  C08  C07  125.23  3.000
 0S0  N09  C08  C02  114.77  3.000
 0S0  C07  C08  C02  120.00  3.000
 0S0  N10  N09  C08  116.54  3.000
 0S0  C11  N10  N09  114.56  3.000
 0S0  C20  C11  C12  119.61  3.000
 0S0  C20  C11  N10  115.48  3.000
 0S0  C12  C11  N10  124.91  3.000
 0S0  H5   C12  C13  119.82  3.000
 0S0  H5   C12  C11  120.11  3.000
 0S0  C13  C12  C11  120.08  3.000
 0S0  H6   C13  C14  120.88  3.000
 0S0  H6   C13  C12  119.65  3.000
 0S0  C14  C13  C12  119.47  3.000
 0S0  C19  C14  S15  118.74  3.000
 0S0  C19  C14  C13  121.21  3.000
 0S0  S15  C14  C13  120.05  3.000
 0S0  O18  S15  N17  105.71  3.000
 0S0  N17  S15  O16  112.93  3.000
 0S0  O18  S15  O16  118.31  3.000
 0S0  N17  S15  C14  100.95  3.000
 0S0  O16  S15  C14  107.98  3.000
 0S0  O18  S15  C14  109.56  3.000
 0S0  H8   N17  H7   110.22  3.000
 0S0  H8   N17  S15  112.80  3.000
 0S0  H7   N17  S15  111.41  3.000
 0S0  H9   C19  C20  119.91  3.000
 0S0  H9   C19  C14  121.09  3.000
 0S0  C20  C19  C14  119.00  3.000
 0S0  H10  C20  C19  120.28  3.000
 0S0  H10  C20  C11  119.08  3.000
 0S0  C19  C20  C11  120.63  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
 0S0  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 0S0  CONST_02  C14  C19  C20  C11     0.00   0.0  0
 0S0  CONST_03  C19  C14  C13  C12     0.00   0.0  0
 0S0  CONST_04  C19  C20  C11  C12     0.00   0.0  0
 0S0  CONST_05  C20  C11  C12  C13     0.00   0.0  0
 0S0  CONST_06  C20  C19  C14  C13     0.00   0.0  0
 0S0  CONST_07  C08  C02  N03  C04     0.00   0.0  0
 0S0  CONST_08  C13  C12  C11  N10   180.00   0.0  0
 0S0  CONST_09  C19  C20  C11  N10   180.00   0.0  0
 0S0  CONST_10  S15  C14  C13  C12   180.00   0.0  0
 0S0  CONST_11  C20  C19  C14  S15   180.00   0.0  0
 0S0  CONST_12  C04  N03  C02  O01   180.00   0.0  0
 0S0  CONST_13  H6   C13  C12  C11   180.00   0.0  0
 0S0  CONST_14  H9   C19  C20  C11   180.00   0.0  0
 0S0  CONST_15  H10  C20  C11  C12   180.00   0.0  0
 0S0  CONST_16  H5   C12  C13  C14   180.00   0.0  0
 0S0  CONST_17  H1   N03  C02  C08   180.00   0.0  0
 0S0  CONST_18  N10  N09  C08  C02   180.00   0.0  0
 0S0  CONST_19  N10  N09  C08  C07     0.00   0.0  0
 0S0  CONST_20  C12  C11  N10  N09     0.00   0.0  0
 0S0  CONST_21  C20  C11  N10  N09   180.00   0.0  0
 0S0  CONST_22  C11  N10  N09  C08   180.00   0.0  0
 0S0  Var_01    O18  S15  C14  C13  -144.60  30.0  2
 0S0  Var_02    H7   N17  S15  C14   161.63  30.0  3

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
 0S0  plan-1  O01  0.020
 0S0  plan-1  C02  0.020
 0S0  plan-1  N03  0.020
 0S0  plan-1  C04  0.020
 0S0  plan-1  O05  0.020
 0S0  plan-1  C06  0.020
 0S0  plan-1  C07  0.020
 0S0  plan-1  C08  0.020
 0S0  plan-1  N09  0.020
 0S0  plan-1  N10  0.020
 0S0  plan-1  C11  0.020
 0S0  plan-1  H1   0.020
 0S0  plan-1  H2   0.020
 0S0  plan-1  H3   0.020
 0S0  plan-2  N09  0.020
 0S0  plan-2  N10  0.020
 0S0  plan-2  C11  0.020
 0S0  plan-2  C12  0.020
 0S0  plan-2  C13  0.020
 0S0  plan-2  C14  0.020
 0S0  plan-2  S15  0.020
 0S0  plan-2  C19  0.020
 0S0  plan-2  C20  0.020
 0S0  plan-2  H5   0.020
 0S0  plan-2  H6   0.020
 0S0  plan-2  H9   0.020
 0S0  plan-2  H10  0.020

