# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:44:29 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=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
 EGE  EGE  '4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid'  ligand  43  29  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGE
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
 EGE  C02  C  C      0   0.500  -6.1585  -1.6182  -0.9704
 EGE  C04  C  CR6    0  -0.294  -5.4194  -0.5752  -0.1853
 EGE  C05  C  CR16   0  -0.316  -4.0692  -0.3859  -0.3313
 EGE  C06  C  CR6    0   0.397  -6.1242   0.2566   0.7395
 EGE  C08  C  CR16   0  -0.466  -5.4499   1.2229   1.4733
 EGE  C09  C  CR6    0   0.346  -4.0721   1.4079   1.3243
 EGE  C10  C  CR6    0   0.153  -3.3672   0.5876   0.3929
 EGE  C13  C  CR6    0   0.251  -0.0097   0.4548  -0.6042
 EGE  C14  C  CR16   0  -0.298   0.7500  -0.3462  -1.4565
 EGE  C15  C  CR16   0  -0.193   2.1060  -0.1244  -1.6204
 EGE  C16  C  CR16   0  -0.278   0.6123   1.5016   0.0876
 EGE  C17  C  CR16   0  -0.215   1.9618   1.7347  -0.0764
 EGE  C18  C  CR6    0  -0.218   2.7025   0.9183  -0.9282
 EGE  C23  C  CR6    0   0.556   5.0851  -0.6096   0.7385
 EGE  C25  C  CR16   0  -0.055   4.4738  -2.7685   0.3814
 EGE  C26  C  CR16   0  -0.348   4.9568  -3.1769   1.6098
 EGE  C27  C  CR16   0  -0.144   5.5325  -2.2132   2.4334
 EGE  C28  C  CR16   0  -0.378   5.6016  -0.9039   2.0032
 EGE  N11  N  N      0  -0.260  -2.0258   0.8390   0.2721
 EGE  N12  N  N      0  -0.308  -1.3689   0.1313  -0.5225
 EGE  N22  N  NC1    0  -0.850   5.1451   0.6967   0.2698
 EGE  N24  N  N      0  -0.445   4.5356  -1.5119  -0.0512
 EGE  N91  N  NH2    0  -0.843  -3.4147   2.3217   2.0644
 EGE  O01  O  OC    -1  -0.544  -5.5498  -2.3348  -1.7661
 EGE  O03  O  O      0  -0.637  -7.4138  -1.6790  -0.7444
 EGE  O07  O  OH1    0  -0.642  -7.4226   0.0984   0.8892
 EGE  O20  O  OS     0  -0.633   4.9261   0.5077  -2.2601
 EGE  O21  O  OS     0  -0.657   4.6306   2.6859  -1.0609
 EGE  S19  S  S      0   1.390   4.4239   1.2476  -1.1204
 EGE  H1   H  HCR6   0   0.263  -3.5218  -1.0024  -1.0326
 EGE  H2   H  HCR6   0   0.259  -6.0025   1.8384   2.1734
 EGE  H3   H  HCR6   0   0.270   0.2632  -1.1525  -1.9893
 EGE  H4   H  HCR6   0   0.281   2.6845  -0.7594  -2.2749
 EGE  H5   H  HCR6   0   0.277   0.0371   2.1359   0.7467
 EGE  H6   H  HCR6   0   0.287   2.4289   2.5513   0.4582
 EGE  H7   H  HCR6   0   0.266   4.0133  -3.4804  -0.2939
 EGE  H8   H  HCR6   0   0.270   4.8853  -4.2113   1.9139
 EGE  H9   H  HCR6   0   0.279   5.9235  -2.4820   3.4056
 EGE  H10  H  HCR6   0   0.283   6.0398  -0.1302   2.6199
 EGE  H11  H  HNC1   0   0.437   5.4187   1.4255   0.9169
 EGE  H12  H  HNH2   0   0.397  -3.9330   3.0261   2.5598
 EGE  H13  H  HNH2   0   0.396  -2.4621   2.5420   1.8313
 EGE  H15  H  HOH1   0   0.465  -7.6505  -0.6790   0.2223

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
 EGE  C27  C28  aromatic  1.380  0.020  1.380
 EGE  C27  C26  aromatic  1.392  0.020  1.392
 EGE  C28  C23  aromatic  1.397  0.020  1.397
 EGE  C26  C25  aromatic  1.382  0.020  1.382
 EGE  N91  C09  single    1.347  0.020  1.347
 EGE  C23  N22  single    1.389  0.020  1.389
 EGE  C23  N24  aromatic  1.319  0.020  1.319
 EGE  C16  C17  aromatic  1.379  0.020  1.379
 EGE  C16  C13  aromatic  1.400  0.020  1.400
 EGE  C25  N24  aromatic  1.330  0.020  1.330
 EGE  N22  S19  single    1.660  0.020  1.660
 EGE  C17  C18  aromatic  1.393  0.020  1.393
 EGE  C08  C09  aromatic  1.398  0.020  1.398
 EGE  C08  C06  aromatic  1.388  0.020  1.388
 EGE  C09  C10  aromatic  1.427  0.020  1.427
 EGE  N12  C13  single    1.400  0.020  1.400
 EGE  N12  N11  double    1.250  0.020  1.250
 EGE  C13  C14  aromatic  1.395  0.020  1.395
 EGE  C18  S19  single    1.763  0.020  1.763
 EGE  C18  C15  aromatic  1.386  0.020  1.386
 EGE  S19  O20  double    1.449  0.020  1.449
 EGE  S19  O21  double    1.454  0.020  1.454
 EGE  C06  O07  single    1.317  0.020  1.317
 EGE  C06  C04  aromatic  1.430  0.020  1.430
 EGE  C10  N11  single    1.370  0.020  1.370
 EGE  C10  C05  aromatic  1.402  0.020  1.402
 EGE  C14  C15  aromatic  1.384  0.020  1.384
 EGE  C04  C05  aromatic  1.371  0.020  1.371
 EGE  C04  C02  single    1.500  0.020  1.500
 EGE  O03  C02  deloc     1.277  0.020  1.277
 EGE  C02  O01  deloc     1.232  0.020  1.232
 EGE  C05  H1   single    0.930  0.020  1.080
 EGE  C08  H2   single    0.930  0.020  1.080
 EGE  C14  H3   single    0.930  0.020  1.080
 EGE  C15  H4   single    0.930  0.020  1.080
 EGE  C16  H5   single    0.930  0.020  1.080
 EGE  C17  H6   single    0.930  0.020  1.080
 EGE  C25  H7   single    0.930  0.020  1.080
 EGE  C26  H8   single    0.930  0.020  1.080
 EGE  C27  H9   single    0.930  0.020  1.080
 EGE  C28  H10  single    0.930  0.020  1.080
 EGE  N22  H11  single    0.860  0.020  1.020
 EGE  N91  H12  single    0.890  0.020  1.040
 EGE  N91  H13  single    0.890  0.020  1.040
 EGE  O07  H15  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
 EGE  O03  C02  O01  124.92  3.000
 EGE  O01  C02  C04  119.94  3.000
 EGE  O03  C02  C04  115.14  3.000
 EGE  C06  C04  C05  118.29  3.000
 EGE  C05  C04  C02  121.70  3.000
 EGE  C06  C04  C02  120.01  3.000
 EGE  H1   C05  C10  118.49  3.000
 EGE  H1   C05  C04  119.23  3.000
 EGE  C10  C05  C04  122.28  3.000
 EGE  O07  C06  C08  120.17  3.000
 EGE  O07  C06  C04  119.33  3.000
 EGE  C08  C06  C04  120.50  3.000
 EGE  H2   C08  C09  119.75  3.000
 EGE  H2   C08  C06  119.29  3.000
 EGE  C09  C08  C06  120.96  3.000
 EGE  N91  C09  C10  120.48  3.000
 EGE  C10  C09  C08  118.70  3.000
 EGE  N91  C09  C08  120.80  3.000
 EGE  N11  C10  C09  115.82  3.000
 EGE  N11  C10  C05  124.90  3.000
 EGE  C09  C10  C05  119.27  3.000
 EGE  N12  C13  C16  125.12  3.000
 EGE  N12  C13  C14  115.59  3.000
 EGE  C16  C13  C14  119.29  3.000
 EGE  H3   C14  C15  120.13  3.000
 EGE  H3   C14  C13  118.93  3.000
 EGE  C15  C14  C13  120.94  3.000
 EGE  H4   C15  C18  120.95  3.000
 EGE  H4   C15  C14  120.16  3.000
 EGE  C18  C15  C14  118.89  3.000
 EGE  H5   C16  C17  119.61  3.000
 EGE  H5   C16  C13  120.24  3.000
 EGE  C17  C16  C13  120.15  3.000
 EGE  H6   C17  C18  120.98  3.000
 EGE  H6   C17  C16  119.42  3.000
 EGE  C18  C17  C16  119.60  3.000
 EGE  S19  C18  C17  118.45  3.000
 EGE  S19  C18  C15  120.41  3.000
 EGE  C17  C18  C15  121.15  3.000
 EGE  N24  C23  N22  117.34  3.000
 EGE  N24  C23  C28  123.49  3.000
 EGE  N22  C23  C28  119.17  3.000
 EGE  H7   C25  N24  115.94  3.000
 EGE  H7   C25  C26  120.55  3.000
 EGE  N24  C25  C26  123.51  3.000
 EGE  H8   C26  C27  121.57  3.000
 EGE  H8   C26  C25  120.67  3.000
 EGE  C27  C26  C25  117.76  3.000
 EGE  H9   C27  C28  119.85  3.000
 EGE  H9   C27  C26  120.60  3.000
 EGE  C28  C27  C26  119.55  3.000
 EGE  H10  C28  C27  121.41  3.000
 EGE  H10  C28  C23  120.99  3.000
 EGE  C27  C28  C23  117.60  3.000
 EGE  N12  N11  C10  117.81  3.000
 EGE  N11  N12  C13  114.61  3.000
 EGE  H11  N22  S19  114.44  3.000
 EGE  H11  N22  C23  118.23  3.000
 EGE  S19  N22  C23  125.16  3.000
 EGE  C25  N24  C23  118.08  3.000
 EGE  H13  N91  H12  116.70  3.000
 EGE  H13  N91  C09  118.93  3.000
 EGE  H12  N91  C09  119.64  3.000
 EGE  H15  O07  C06  103.35  3.000
 EGE  O21  S19  O20  119.21  3.000
 EGE  O21  S19  N22  103.43  3.000
 EGE  O20  S19  N22  109.80  3.000
 EGE  O21  S19  C18  108.61  3.000
 EGE  O20  S19  C18  109.20  3.000
 EGE  N22  S19  C18  105.72  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
 EGE  CONST_01  C09  C08  C06  C04     0.00   0.0  0
 EGE  CONST_02  C09  C10  C05  C04     0.00   0.0  0
 EGE  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 EGE  CONST_04  C08  C06  C04  C05     0.00   0.0  0
 EGE  CONST_05  C10  C09  C08  C06     0.00   0.0  0
 EGE  CONST_06  C10  C05  C04  C06     0.00   0.0  0
 EGE  CONST_07  C18  C17  C16  C13     0.00   0.0  0
 EGE  CONST_08  C18  C15  C14  C13     0.00   0.0  0
 EGE  CONST_09  C17  C16  C13  C14     0.00   0.0  0
 EGE  CONST_10  C17  C18  C15  C14     0.00   0.0  0
 EGE  CONST_11  C16  C17  C18  C15     0.00   0.0  0
 EGE  CONST_12  C16  C13  C14  C15     0.00   0.0  0
 EGE  CONST_13  C26  C27  C28  C23     0.00   0.0  0
 EGE  CONST_14  C26  C25  N24  C23     0.00   0.0  0
 EGE  CONST_15  C28  C27  C26  C25     0.00   0.0  0
 EGE  CONST_16  C28  C23  N24  C25     0.00   0.0  0
 EGE  CONST_17  N24  C23  C28  C27     0.00   0.0  0
 EGE  CONST_18  N24  C25  C26  C27     0.00   0.0  0
 EGE  CONST_19  C08  C06  C04  C02   180.00   0.0  0
 EGE  CONST_20  C10  C05  C04  C02   180.00   0.0  0
 EGE  CONST_21  N11  C10  C05  C04   180.00   0.0  0
 EGE  CONST_22  N91  C09  C10  C05   180.00   0.0  0
 EGE  CONST_23  O07  C06  C04  C05   180.00   0.0  0
 EGE  CONST_24  N91  C09  C08  C06   180.00   0.0  0
 EGE  CONST_25  N11  C10  C09  C08   180.00   0.0  0
 EGE  CONST_26  O07  C06  C08  C09   180.00   0.0  0
 EGE  CONST_27  S19  C18  C15  C14   180.00   0.0  0
 EGE  CONST_28  N12  C13  C14  C15   180.00   0.0  0
 EGE  CONST_29  S19  C18  C17  C16   180.00   0.0  0
 EGE  CONST_30  N12  C13  C16  C17   180.00   0.0  0
 EGE  CONST_31  N22  C23  N24  C25   180.00   0.0  0
 EGE  CONST_32  N22  C23  C28  C27   180.00   0.0  0
 EGE  CONST_33  H2   C08  C06  C04   180.00   0.0  0
 EGE  CONST_34  H1   C05  C04  C06   180.00   0.0  0
 EGE  CONST_35  H6   C17  C16  C13   180.00   0.0  0
 EGE  CONST_36  H4   C15  C14  C13   180.00   0.0  0
 EGE  CONST_37  H5   C16  C13  C14   180.00   0.0  0
 EGE  CONST_38  H3   C14  C13  C16   180.00   0.0  0
 EGE  CONST_39  H9   C27  C28  C23   180.00   0.0  0
 EGE  CONST_40  H7   C25  N24  C23   180.00   0.0  0
 EGE  CONST_41  H10  C28  C27  C26   180.00   0.0  0
 EGE  CONST_42  H8   C26  C27  C28   180.00   0.0  0
 EGE  CONST_43  N12  N11  C10  C05     0.00   0.0  0
 EGE  CONST_44  N12  N11  C10  C09   180.00   0.0  0
 EGE  CONST_45  N11  N12  C13  C14   180.00   0.0  0
 EGE  CONST_46  N11  N12  C13  C16     0.00   0.0  0
 EGE  CONST_47  S19  N22  C23  C28   180.00   0.0  0
 EGE  CONST_48  S19  N22  C23  N24     0.00   0.0  0
 EGE  CONST_49  H12  N91  C09  C08     0.00   0.0  0
 EGE  CONST_50  H13  N91  C09  C08   180.00   0.0  0
 EGE  CONST_51  H11  N22  C23  C28     0.00   0.0  0
 EGE  Var_01    O03  C02  C04  C05  -179.44  30.0  2
 EGE  Var_02    N22  S19  C18  C15  -105.24  30.0  2
 EGE  Var_03    C23  N22  S19  C18    58.56  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
 EGE  plan-1  C02  0.020
 EGE  plan-1  C04  0.020
 EGE  plan-1  C05  0.020
 EGE  plan-1  C06  0.020
 EGE  plan-1  C08  0.020
 EGE  plan-1  C09  0.020
 EGE  plan-1  C10  0.020
 EGE  plan-1  C13  0.020
 EGE  plan-1  N11  0.020
 EGE  plan-1  N12  0.020
 EGE  plan-1  N91  0.020
 EGE  plan-1  O07  0.020
 EGE  plan-1  H1   0.020
 EGE  plan-1  H2   0.020
 EGE  plan-2  C13  0.020
 EGE  plan-2  C14  0.020
 EGE  plan-2  C15  0.020
 EGE  plan-2  C16  0.020
 EGE  plan-2  C17  0.020
 EGE  plan-2  C18  0.020
 EGE  plan-2  N11  0.020
 EGE  plan-2  N12  0.020
 EGE  plan-2  S19  0.020
 EGE  plan-2  H3   0.020
 EGE  plan-2  H4   0.020
 EGE  plan-2  H5   0.020
 EGE  plan-2  H6   0.020
 EGE  plan-3  C23  0.020
 EGE  plan-3  C25  0.020
 EGE  plan-3  C26  0.020
 EGE  plan-3  C27  0.020
 EGE  plan-3  C28  0.020
 EGE  plan-3  N22  0.020
 EGE  plan-3  N24  0.020
 EGE  plan-3  H7   0.020
 EGE  plan-3  H8   0.020
 EGE  plan-3  H9   0.020
 EGE  plan-3  H10  0.020
 EGE  plan-4  C23  0.020
 EGE  plan-4  N22  0.020
 EGE  plan-4  S19  0.020
 EGE  plan-4  H11  0.020
 EGE  plan-5  C09  0.020
 EGE  plan-5  N91  0.020
 EGE  plan-5  H12  0.020
 EGE  plan-5  H13  0.020
 EGE  plan-6  C02  0.020
 EGE  plan-6  C04  0.020
 EGE  plan-6  O01  0.020
 EGE  plan-6  O03  0.020

