# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:52:09 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](N)(=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
 520  520  4'-(4-aminobenzoyl)biphenyl-4-sulfonamide  ligand  41  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_520
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
 520  C3   C  CR16  0  -0.257   6.1251   0.6051  -0.5248
 520  C2   C  CR16  0  -0.322   7.1096  -0.3503  -0.4324
 520  C1   C  CR6   0   0.344   6.8332  -1.6140   0.1241
 520  N1   N  NH2   0  -0.852   7.7917  -2.5715   0.1861
 520  C6   C  CR16  0  -0.320   5.5277  -1.8644   0.5796
 520  C5   C  CR16  0  -0.279   4.5467  -0.9033   0.4633
 520  C4   C  CR6   0  -0.067   4.8149   0.3517  -0.0955
 520  C7   C  C     0   0.346   3.8112   1.4207  -0.1760
 520  O1   O  O     0  -0.413   4.1326   2.5933  -0.2820
 520  C16  C  CR6   0  -0.044   2.3608   1.0716  -0.1260
 520  C17  C  CR16  0  -0.261   1.4848   1.9186   0.5511
 520  C18  C  CR16  0  -0.296   0.1277   1.6541   0.5743
 520  C15  C  CR16  0  -0.268   1.8412  -0.0276  -0.8063
 520  C14  C  CR16  0  -0.293   0.4792  -0.2799  -0.8002
 520  C19  C  CR6   0   0.087  -0.3969   0.5511  -0.1028
 520  C10  C  CR6   0   0.101  -1.8456   0.2760  -0.0834
 520  C9   C  CR16  0  -0.296  -2.3213  -1.0346  -0.0279
 520  C8   C  CR16  0  -0.217  -3.6801  -1.3002  -0.0110
 520  C13  C  CR6   0  -0.220  -4.5772  -0.2420  -0.0510
 520  O3   O  OS    0  -0.657  -6.9926   0.5332  -0.6787
 520  O2   O  OS    0  -0.655  -6.5351  -1.9332  -0.4381
 520  C12  C  CR16  0  -0.217  -4.1297   1.0712  -0.1105
 520  C11  C  CR16  0  -0.295  -2.7691   1.3225  -0.1228
 520  S2   S  S     0   1.364  -6.3206  -0.5638  -0.0031
 520  N2   N  NC2   0  -0.879  -6.7948  -0.4949   1.5682
 520  H1   H  HCR6  0   0.259   6.3717   1.5691  -0.9510
 520  H2   H  HCR6  0   0.264   8.1096  -0.1307  -0.7864
 520  H3   H  HNH2  0   0.394   7.6425  -3.3645   0.7867
 520  H4   H  HNH2  0   0.394   8.7542  -2.2976   0.0846
 520  H5   H  HCR6  0   0.264   5.2916  -2.8203   1.0307
 520  H6   H  HCR6  0   0.267   3.5608  -1.1319   0.8461
 520  H7   H  HCR6  0   0.265   1.8679   2.7799   1.0826
 520  H8   H  HCR6  0   0.264  -0.5282   2.3042   1.1391
 520  H9   H  HCR6  0   0.275   2.4944  -0.6783  -1.3729
 520  H10  H  HCR6  0   0.265   0.0983  -1.1218  -1.3638
 520  H11  H  HCR6  0   0.272  -1.6267  -1.8627   0.0208
 520  H12  H  HCR6  0   0.286  -4.0246  -2.3244   0.0349
 520  H13  H  HCR6  0   0.288  -4.8256   1.8976  -0.1581
 520  H14  H  HCR6  0   0.272  -2.4268   2.3471  -0.1896
 520  H15  H  HNC2  0   0.417  -6.7021   0.4247   1.9841
 520  H16  H  HNC2  0   0.418  -6.3827  -1.2096   2.1575

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
 520  N1   C1   single    1.356  0.020  1.356
 520  C1   C6   aromatic  1.405  0.020  1.405
 520  C1   C2   aromatic  1.408  0.020  1.408
 520  C6   C5   aromatic  1.378  0.020  1.378
 520  C2   C3   aromatic  1.375  0.020  1.375
 520  C5   C4   aromatic  1.400  0.020  1.400
 520  C3   C4   aromatic  1.402  0.020  1.402
 520  C4   C7   single    1.468  0.020  1.468
 520  O1   C7   double    1.220  0.020  1.220
 520  C7   C16  single    1.493  0.020  1.493
 520  C16  C17  aromatic  1.394  0.020  1.394
 520  C16  C15  aromatic  1.393  0.020  1.393
 520  C17  C18  aromatic  1.383  0.020  1.383
 520  C15  C14  aromatic  1.385  0.020  1.385
 520  C18  C19  aromatic  1.396  0.020  1.396
 520  C14  C19  aromatic  1.394  0.020  1.394
 520  C19  C10  single    1.475  0.020  1.475
 520  C10  C9   aromatic  1.395  0.020  1.395
 520  C10  C11  aromatic  1.396  0.020  1.396
 520  C9   C8   aromatic  1.385  0.020  1.385
 520  C11  C12  aromatic  1.384  0.020  1.384
 520  C8   C13  aromatic  1.388  0.020  1.388
 520  C12  C13  aromatic  1.389  0.020  1.389
 520  C13  S2   single    1.773  0.020  1.773
 520  S2   O3   double    1.453  0.020  1.453
 520  S2   N2   single    1.643  0.020  1.643
 520  S2   O2   double    1.453  0.020  1.453
 520  C3   H1   single    0.930  0.020  1.080
 520  C2   H2   single    0.930  0.020  1.080
 520  N1   H3   single    0.890  0.020  1.040
 520  N1   H4   single    0.890  0.020  1.040
 520  C6   H5   single    0.930  0.020  1.080
 520  C5   H6   single    0.930  0.020  1.080
 520  C17  H7   single    0.930  0.020  1.080
 520  C18  H8   single    0.930  0.020  1.080
 520  C15  H9   single    0.930  0.020  1.080
 520  C14  H10  single    0.930  0.020  1.080
 520  C9   H11  single    0.930  0.020  1.080
 520  C8   H12  single    0.930  0.020  1.080
 520  C12  H13  single    0.930  0.020  1.080
 520  C11  H14  single    0.930  0.020  1.080
 520  N2   H15  single    0.890  0.020  1.040
 520  N2   H16  single    0.890  0.020  1.040

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
 520  H1   C3   C4   119.64  3.000
 520  H1   C3   C2   118.82  3.000
 520  C4   C3   C2   121.54  3.000
 520  H2   C2   C1   119.49  3.000
 520  H2   C2   C3   119.87  3.000
 520  C1   C2   C3   120.64  3.000
 520  C6   C1   N1   121.06  3.000
 520  C6   C1   C2   118.06  3.000
 520  N1   C1   C2   120.86  3.000
 520  H4   N1   H3   114.64  3.000
 520  H4   N1   C1   118.64  3.000
 520  H3   N1   C1   118.62  3.000
 520  H5   C6   C5   119.70  3.000
 520  H5   C6   C1   119.66  3.000
 520  C5   C6   C1   120.65  3.000
 520  H6   C5   C4   120.34  3.000
 520  H6   C5   C6   118.13  3.000
 520  C4   C5   C6   121.50  3.000
 520  C7   C4   C5   122.93  3.000
 520  C7   C4   C3   119.37  3.000
 520  C5   C4   C3   117.60  3.000
 520  C16  C7   O1   118.91  3.000
 520  C16  C7   C4   119.48  3.000
 520  O1   C7   C4   121.61  3.000
 520  C15  C16  C17  118.83  3.000
 520  C15  C16  C7   122.04  3.000
 520  C17  C16  C7   119.00  3.000
 520  H7   C17  C18  119.43  3.000
 520  H7   C17  C16  119.98  3.000
 520  C18  C17  C16  120.57  3.000
 520  H8   C18  C19  119.98  3.000
 520  H8   C18  C17  119.24  3.000
 520  C19  C18  C17  120.77  3.000
 520  H9   C15  C14  119.10  3.000
 520  H9   C15  C16  120.33  3.000
 520  C14  C15  C16  120.55  3.000
 520  H10  C14  C19  120.19  3.000
 520  H10  C14  C15  119.04  3.000
 520  C19  C14  C15  120.76  3.000
 520  C10  C19  C14  120.84  3.000
 520  C10  C19  C18  120.66  3.000
 520  C14  C19  C18  118.50  3.000
 520  C11  C10  C9   118.66  3.000
 520  C11  C10  C19  120.63  3.000
 520  C9   C10  C19  120.71  3.000
 520  H11  C9   C8   118.86  3.000
 520  H11  C9   C10  120.12  3.000
 520  C8   C9   C10  121.01  3.000
 520  H12  C8   C13  121.15  3.000
 520  H12  C8   C9   119.65  3.000
 520  C13  C8   C9   119.19  3.000
 520  S2   C13  C12  119.31  3.000
 520  S2   C13  C8   119.75  3.000
 520  C12  C13  C8   120.93  3.000
 520  H13  C12  C11  119.58  3.000
 520  H13  C12  C13  121.14  3.000
 520  C11  C12  C13  119.28  3.000
 520  H14  C11  C12  118.91  3.000
 520  H14  C11  C10  120.14  3.000
 520  C12  C11  C10  120.93  3.000
 520  N2   S2   O2   106.46  3.000
 520  O2   S2   O3   120.28  3.000
 520  N2   S2   O3   106.23  3.000
 520  O2   S2   C13  107.95  3.000
 520  N2   S2   C13  107.58  3.000
 520  O3   S2   C13  107.76  3.000
 520  H16  N2   H15  111.34  3.000
 520  H16  N2   S2   114.15  3.000
 520  H15  N2   S2   113.84  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
 520  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 520  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 520  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 520  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 520  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 520  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 520  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 520  CONST_08  C19  C14  C15  C16     0.00   0.0  0
 520  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 520  CONST_10  C14  C19  C18  C17     0.00   0.0  0
 520  CONST_11  C10  C19  C18  C17   180.00   0.0  0
 520  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 520  CONST_13  C15  C14  C19  C18     0.00   0.0  0
 520  CONST_16  C10  C19  C14  C15   180.00   0.0  0
 520  CONST_19  C8   C9   C10  C19   180.00   0.0  0
 520  CONST_20  C12  C11  C10  C19   180.00   0.0  0
 520  CONST_21  C13  C8   C9   C10     0.00   0.0  0
 520  CONST_22  C13  C12  C11  C10     0.00   0.0  0
 520  CONST_23  C12  C11  C10  C9      0.00   0.0  0
 520  CONST_24  C12  C13  C8   C9      0.00   0.0  0
 520  CONST_25  C11  C10  C9   C8      0.00   0.0  0
 520  CONST_26  C11  C12  C13  C8      0.00   0.0  0
 520  CONST_27  N1   C1   C2   C3    180.00   0.0  0
 520  CONST_28  C7   C4   C3   C2    180.00   0.0  0
 520  CONST_29  C5   C6   C1   N1    180.00   0.0  0
 520  CONST_30  C7   C4   C5   C6    180.00   0.0  0
 520  CONST_31  C18  C17  C16  C7    180.00   0.0  0
 520  CONST_32  C14  C15  C16  C7    180.00   0.0  0
 520  CONST_33  S2   C13  C8   C9    180.00   0.0  0
 520  CONST_34  S2   C13  C12  C11   180.00   0.0  0
 520  CONST_35  H6   C5   C4   C3    180.00   0.0  0
 520  CONST_36  H5   C6   C1   C2    180.00   0.0  0
 520  CONST_37  H1   C3   C2   C1    180.00   0.0  0
 520  CONST_38  H2   C2   C1   C6    180.00   0.0  0
 520  CONST_39  H8   C18  C17  C16   180.00   0.0  0
 520  CONST_40  H10  C14  C15  C16   180.00   0.0  0
 520  CONST_41  H9   C15  C16  C17   180.00   0.0  0
 520  CONST_42  H7   C17  C16  C15   180.00   0.0  0
 520  CONST_43  H11  C9   C10  C19     0.00   0.0  0
 520  CONST_44  H14  C11  C10  C19     0.00   0.0  0
 520  CONST_45  H12  C8   C9   C10   180.00   0.0  0
 520  CONST_46  H13  C12  C11  C10   180.00   0.0  0
 520  Var_01    C16  C7   C4   C3    161.48  30.0  2
 520  Var_02    C17  C16  C7   C4    142.81  30.0  2
 520  Var_03    O3   S2   C13  C8   -152.99  30.0  2
 520  Var_04    H15  N2   S2   C13    65.22  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
 520  plan-1  C3   0.020
 520  plan-1  C2   0.020
 520  plan-1  C1   0.020
 520  plan-1  N1   0.020
 520  plan-1  C6   0.020
 520  plan-1  C5   0.020
 520  plan-1  C4   0.020
 520  plan-1  C7   0.020
 520  plan-1  H1   0.020
 520  plan-1  H2   0.020
 520  plan-1  H5   0.020
 520  plan-1  H6   0.020
 520  plan-2  C7   0.020
 520  plan-2  C16  0.020
 520  plan-2  C17  0.020
 520  plan-2  C18  0.020
 520  plan-2  C15  0.020
 520  plan-2  C14  0.020
 520  plan-2  C19  0.020
 520  plan-2  C10  0.020
 520  plan-2  H7   0.020
 520  plan-2  H8   0.020
 520  plan-2  H9   0.020
 520  plan-2  H10  0.020
 520  plan-3  C19  0.020
 520  plan-3  C10  0.020
 520  plan-3  C9   0.020
 520  plan-3  C8   0.020
 520  plan-3  C13  0.020
 520  plan-3  C12  0.020
 520  plan-3  C11  0.020
 520  plan-3  S2   0.020
 520  plan-3  H11  0.020
 520  plan-3  H12  0.020
 520  plan-3  H13  0.020
 520  plan-3  H14  0.020
 520  plan-4  C1   0.020
 520  plan-4  N1   0.020
 520  plan-4  H3   0.020
 520  plan-4  H4   0.020
 520  plan-5  C4   0.020
 520  plan-5  C7   0.020
 520  plan-5  O1   0.020
 520  plan-5  C16  0.020

