# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:56:15 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 3'-aminobiphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)c2ccc(cc2)[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
 BX4  BX4  3'-aminobiphenyl-4-sulfonamide  ligand  29  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BX4
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
 BX4  S1   S  S     0   1.363   3.7414  -0.2491   0.1581
 BX4  N1   N  NC2   0  -0.879   4.3421   0.1839  -1.3087
 BX4  O2   O  OS    0  -0.658   4.0590  -1.6567   0.3306
 BX4  O3   O  OS    0  -0.657   4.2349   0.7322   1.1097
 BX4  C4   C  CR6   0  -0.224   1.9772  -0.0977   0.0833
 BX4  C5   C  CR16  0  -0.217   1.2161  -1.1771  -0.3452
 BX4  C6   C  CR16  0  -0.297  -0.1598  -1.0483  -0.4204
 BX4  C7   C  CR6   0   0.095  -0.7923   0.1463  -0.0707
 BX4  C8   C  CR16  0  -0.297  -0.0032   1.2154   0.3577
 BX4  C9   C  CR16  0  -0.216   1.3740   1.1014   0.4378
 BX4  C10  C  CR6   0   0.099  -2.2609   0.2776  -0.1457
 BX4  C11  C  CR16  0  -0.344  -2.8423   1.4761  -0.5613
 BX4  C12  C  CR16  0  -0.236  -4.2250   1.5758  -0.6195
 BX4  C13  C  CR16  0  -0.333  -5.0361   0.5098  -0.2697
 BX4  C14  C  CR6   0   0.332  -4.4691  -0.7008   0.1480
 BX4  C15  C  CR16  0  -0.389  -3.0749  -0.7966   0.2036
 BX4  N2   N  NH2   0  -0.863  -5.2614  -1.7844   0.4541
 BX4  H1   H  HNC2  0   0.417   4.0529  -0.4256  -2.0657
 BX4  H2   H  HNC2  0   0.418   4.1887   1.1583  -1.5432
 BX4  H3   H  HCR6  0   0.285   1.6801  -2.1138  -0.6231
 BX4  H4   H  HCR6  0   0.268  -0.7441  -1.8889  -0.7710
 BX4  H5   H  HCR6  0   0.269  -0.4693   2.1442   0.6591
 BX4  H6   H  HCR6  0   0.284   1.9593   1.9405   0.7886
 BX4  H7   H  HCR6  0   0.249  -2.2258   2.3146  -0.8580
 BX4  H8   H  HCR6  0   0.255  -4.6809   2.5008  -0.9487
 BX4  H9   H  HCR6  0   0.258  -6.1139   0.6103  -0.3191
 BX4  H10  H  HCR6  0   0.257  -2.6275  -1.7202   0.5534
 BX4  H11  H  HNH2  0   0.380  -6.2033  -1.5732   0.7417
 BX4  H12  H  HNH2  0   0.380  -4.8389  -2.4877   1.0383

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
 BX4  N2   C14  single    1.377  0.020  1.377
 BX4  C14  C13  aromatic  1.401  0.020  1.401
 BX4  C14  C15  aromatic  1.399  0.020  1.399
 BX4  C13  C12  aromatic  1.384  0.020  1.384
 BX4  C15  C10  aromatic  1.392  0.020  1.392
 BX4  C12  C11  aromatic  1.387  0.020  1.387
 BX4  C10  C11  aromatic  1.395  0.020  1.395
 BX4  C10  C7   single    1.476  0.020  1.476
 BX4  C7   C8   aromatic  1.396  0.020  1.396
 BX4  C7   C6   aromatic  1.396  0.020  1.396
 BX4  C8   C9   aromatic  1.384  0.020  1.384
 BX4  C6   C5   aromatic  1.384  0.020  1.384
 BX4  C9   C4   aromatic  1.388  0.020  1.388
 BX4  C5   C4   aromatic  1.389  0.020  1.389
 BX4  C4   S1   single    1.772  0.020  1.772
 BX4  N1   S1   single    1.643  0.020  1.643
 BX4  O3   S1   double    1.453  0.020  1.453
 BX4  S1   O2   double    1.453  0.020  1.453
 BX4  N1   H1   single    0.890  0.020  1.040
 BX4  N1   H2   single    0.890  0.020  1.040
 BX4  C5   H3   single    0.930  0.020  1.080
 BX4  C6   H4   single    0.930  0.020  1.080
 BX4  C8   H5   single    0.930  0.020  1.080
 BX4  C9   H6   single    0.930  0.020  1.080
 BX4  C11  H7   single    0.930  0.020  1.080
 BX4  C12  H8   single    0.930  0.020  1.080
 BX4  C13  H9   single    0.930  0.020  1.080
 BX4  C15  H10  single    0.930  0.020  1.080
 BX4  N2   H11  single    0.890  0.020  1.040
 BX4  N2   H12  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
 BX4  C4   S1   O3   107.93  3.000
 BX4  O3   S1   O2   120.14  3.000
 BX4  C4   S1   O2   107.78  3.000
 BX4  O2   S1   N1   106.34  3.000
 BX4  O3   S1   N1   106.41  3.000
 BX4  C4   S1   N1   107.68  3.000
 BX4  H2   N1   H1   111.22  3.000
 BX4  H2   N1   S1   113.85  3.000
 BX4  H1   N1   S1   113.81  3.000
 BX4  C9   C4   C5   120.81  3.000
 BX4  C5   C4   S1   119.49  3.000
 BX4  C9   C4   S1   119.70  3.000
 BX4  H3   C5   C6   119.55  3.000
 BX4  H3   C5   C4   121.16  3.000
 BX4  C6   C5   C4   119.29  3.000
 BX4  H4   C6   C7   120.08  3.000
 BX4  H4   C6   C5   118.82  3.000
 BX4  C7   C6   C5   121.09  3.000
 BX4  C10  C7   C8   120.64  3.000
 BX4  C8   C7   C6   118.42  3.000
 BX4  C10  C7   C6   120.93  3.000
 BX4  H5   C8   C9   118.89  3.000
 BX4  H5   C8   C7   119.95  3.000
 BX4  C9   C8   C7   121.13  3.000
 BX4  H6   C9   C8   119.55  3.000
 BX4  H6   C9   C4   121.19  3.000
 BX4  C8   C9   C4   119.25  3.000
 BX4  C15  C10  C11  119.59  3.000
 BX4  C11  C10  C7   120.40  3.000
 BX4  C15  C10  C7   120.01  3.000
 BX4  H7   C11  C12  120.04  3.000
 BX4  H7   C11  C10  120.64  3.000
 BX4  C12  C11  C10  119.30  3.000
 BX4  H8   C12  C13  119.21  3.000
 BX4  H8   C12  C11  119.59  3.000
 BX4  C13  C12  C11  121.19  3.000
 BX4  H9   C13  C14  119.77  3.000
 BX4  H9   C13  C12  119.99  3.000
 BX4  C14  C13  C12  120.25  3.000
 BX4  N2   C14  C15  120.73  3.000
 BX4  C15  C14  C13  118.34  3.000
 BX4  N2   C14  C13  120.90  3.000
 BX4  H10  C15  C14  118.85  3.000
 BX4  H10  C15  C10  119.80  3.000
 BX4  C14  C15  C10  121.33  3.000
 BX4  H12  N2   H11  111.90  3.000
 BX4  H12  N2   C14  115.92  3.000
 BX4  H11  N2   C14  115.88  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
 BX4  CONST_01  C7   C8   C9   C4     0.00   0.0  0
 BX4  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 BX4  CONST_03  C10  C7   C6   C5   180.00   0.0  0
 BX4  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 BX4  CONST_05  C8   C9   C4   C5     0.00   0.0  0
 BX4  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 BX4  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 BX4  CONST_10  C14  C15  C10  C7   180.00   0.0  0
 BX4  CONST_11  C12  C11  C10  C7   180.00   0.0  0
 BX4  CONST_14  C10  C7   C8   C9   180.00   0.0  0
 BX4  CONST_15  C13  C14  C15  C10    0.00   0.0  0
 BX4  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 BX4  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 BX4  CONST_18  C14  C15  C10  C11    0.00   0.0  0
 BX4  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 BX4  CONST_20  C15  C10  C11  C12    0.00   0.0  0
 BX4  CONST_21  C8   C9   C4   S1   180.00   0.0  0
 BX4  CONST_22  C6   C5   C4   S1   180.00   0.0  0
 BX4  CONST_23  N2   C14  C15  C10  180.00   0.0  0
 BX4  CONST_24  N2   C14  C13  C12  180.00   0.0  0
 BX4  CONST_25  H5   C8   C9   C4   180.00   0.0  0
 BX4  CONST_26  H4   C6   C5   C4   180.00   0.0  0
 BX4  CONST_27  H6   C9   C4   C5   180.00   0.0  0
 BX4  CONST_28  H10  C15  C10  C7     0.00   0.0  0
 BX4  CONST_29  H7   C11  C10  C7     0.00   0.0  0
 BX4  CONST_30  H3   C5   C6   C7   180.00   0.0  0
 BX4  CONST_31  H8   C12  C11  C10  180.00   0.0  0
 BX4  CONST_32  H9   C13  C12  C11  180.00   0.0  0
 BX4  Var_01    C9   C4   S1   N1   -90.60  30.0  2
 BX4  Var_02    H1   N1   S1   C4   -63.66  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
 BX4  plan-1  S1   0.020
 BX4  plan-1  C4   0.020
 BX4  plan-1  C5   0.020
 BX4  plan-1  C6   0.020
 BX4  plan-1  C7   0.020
 BX4  plan-1  C8   0.020
 BX4  plan-1  C9   0.020
 BX4  plan-1  C10  0.020
 BX4  plan-1  H3   0.020
 BX4  plan-1  H4   0.020
 BX4  plan-1  H5   0.020
 BX4  plan-1  H6   0.020
 BX4  plan-2  C7   0.020
 BX4  plan-2  C10  0.020
 BX4  plan-2  C11  0.020
 BX4  plan-2  C12  0.020
 BX4  plan-2  C13  0.020
 BX4  plan-2  C14  0.020
 BX4  plan-2  C15  0.020
 BX4  plan-2  N2   0.020
 BX4  plan-2  H7   0.020
 BX4  plan-2  H8   0.020
 BX4  plan-2  H9   0.020
 BX4  plan-2  H10  0.020
 BX4  plan-3  C14  0.020
 BX4  plan-3  N2   0.020
 BX4  plan-3  H11  0.020
 BX4  plan-3  H12  0.020

