# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:42:05 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 4'-aminobiphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)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
 BC5  BC5  4'-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 OK
;

data_comp_BC5
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
 BC5  S1   S  S     0   1.360  -3.8202  -0.1206   0.0384
 BC5  N1   N  NC2   0  -0.887  -4.1605   0.5925  -1.4137
 BC5  O2   O  OS    0  -0.669  -4.3039   0.8055   1.0531
 BC5  O3   O  OS    0  -0.653  -4.2622  -1.5077   0.1008
 BC5  C4   C  CR6   0  -0.230  -2.0554  -0.1085   0.0227
 BC5  C5   C  CR16  0  -0.201  -1.3886   1.0876   0.2609
 BC5  C6   C  CR16  0  -0.312  -0.0077   1.1051   0.2539
 BC5  C7   C  CR6   0   0.117   0.7328  -0.0571   0.0050
 BC5  C8   C  CR16  0  -0.312   0.0339  -1.2439  -0.2300
 BC5  C9   C  CR16  0  -0.217  -1.3506  -1.2779  -0.2191
 BC5  C10  C  CR6   0   0.061   2.2027  -0.0259  -0.0078
 BC5  C11  C  CR16  0  -0.302   2.9021   1.1030  -0.4427
 BC5  C12  C  CR16  0  -0.312   4.2828   1.1390  -0.4612
 BC5  C13  C  CR6   0   0.308   5.0358   0.0365  -0.0334
 BC5  C14  C  CR16  0  -0.312   4.3400  -1.0967   0.4103
 BC5  C15  C  CR16  0  -0.301   2.9588  -1.1217   0.4161
 BC5  N2   N  NH2   0  -0.856   6.4050   0.0484  -0.0955
 BC5  H1   H  HNC2  0   0.418  -5.1098   0.9535  -1.4363
 BC5  H2   H  HNC2  0   0.415  -4.0024  -0.0283  -2.2009
 BC5  H3   H  HCR6  0   0.283  -1.9341   1.9995   0.4643
 BC5  H4   H  HCR6  0   0.265   0.5013   2.0351   0.4706
 BC5  H5   H  HCR6  0   0.264   0.5732  -2.1565  -0.4481
 BC5  H6   H  HCR6  0   0.281  -1.8649  -2.2095  -0.4111
 BC5  H7   H  HCR6  0   0.253   2.3614   1.9707  -0.8007
 BC5  H8   H  HCR6  0   0.260   4.7888   2.0273  -0.8199
 BC5  H9   H  HCR6  0   0.259   4.8906  -1.9609   0.7621
 BC5  H10  H  HCR6  0   0.253   2.4626  -2.0099   0.7874
 BC5  H11  H  HNH2  0   0.384   6.8493   0.9518  -0.1025
 BC5  H12  H  HNH2  0   0.384   6.8897  -0.6190   0.4819

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
 BC5  N2   C13  single    1.371  0.020  1.371
 BC5  C12  C13  aromatic  1.402  0.020  1.402
 BC5  C12  C11  aromatic  1.381  0.020  1.381
 BC5  C13  C14  aromatic  1.402  0.020  1.402
 BC5  C11  C10  aromatic  1.397  0.020  1.397
 BC5  C14  C15  aromatic  1.381  0.020  1.381
 BC5  C10  C15  aromatic  1.397  0.020  1.397
 BC5  C10  C7   single    1.470  0.020  1.470
 BC5  C7   C6   aromatic  1.400  0.020  1.400
 BC5  C7   C8   aromatic  1.397  0.020  1.397
 BC5  C6   C5   aromatic  1.381  0.020  1.381
 BC5  C8   C9   aromatic  1.385  0.020  1.385
 BC5  C5   C4   aromatic  1.390  0.020  1.390
 BC5  C9   C4   aromatic  1.387  0.020  1.387
 BC5  N1   S1   single    1.653  0.020  1.653
 BC5  C4   S1   single    1.765  0.020  1.765
 BC5  O2   S1   double    1.456  0.020  1.456
 BC5  S1   O3   double    1.457  0.020  1.457
 BC5  N1   H1   single    0.890  0.020  1.040
 BC5  N1   H2   single    0.890  0.020  1.040
 BC5  C5   H3   single    0.930  0.020  1.080
 BC5  C6   H4   single    0.930  0.020  1.080
 BC5  C8   H5   single    0.930  0.020  1.080
 BC5  C9   H6   single    0.930  0.020  1.080
 BC5  C11  H7   single    0.930  0.020  1.080
 BC5  C12  H8   single    0.930  0.020  1.080
 BC5  C14  H9   single    0.930  0.020  1.080
 BC5  C15  H10  single    0.930  0.020  1.080
 BC5  N2   H11  single    0.890  0.020  1.040
 BC5  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
 BC5  C4   S1   O3   108.07  3.000
 BC5  O3   S1   O2   118.34  3.000
 BC5  C4   S1   O2   109.51  3.000
 BC5  O3   S1   N1   112.69  3.000
 BC5  O2   S1   N1   105.63  3.000
 BC5  C4   S1   N1   101.25  3.000
 BC5  H2   N1   H1   110.23  3.000
 BC5  H2   N1   S1   112.66  3.000
 BC5  H1   N1   S1   111.41  3.000
 BC5  C9   C4   C5   120.78  3.000
 BC5  C9   C4   S1   120.27  3.000
 BC5  C5   C4   S1   118.95  3.000
 BC5  H3   C5   C6   119.63  3.000
 BC5  H3   C5   C4   121.04  3.000
 BC5  C6   C5   C4   119.32  3.000
 BC5  H4   C6   C7   120.01  3.000
 BC5  H4   C6   C5   118.70  3.000
 BC5  C7   C6   C5   121.27  3.000
 BC5  C10  C7   C8   121.10  3.000
 BC5  C8   C7   C6   118.06  3.000
 BC5  C10  C7   C6   120.84  3.000
 BC5  H5   C8   C9   118.62  3.000
 BC5  H5   C8   C7   120.06  3.000
 BC5  C9   C8   C7   121.30  3.000
 BC5  H6   C9   C8   119.68  3.000
 BC5  H6   C9   C4   121.05  3.000
 BC5  C8   C9   C4   119.26  3.000
 BC5  C15  C10  C11  117.21  3.000
 BC5  C15  C10  C7   121.45  3.000
 BC5  C11  C10  C7   121.34  3.000
 BC5  H7   C11  C12  118.27  3.000
 BC5  H7   C11  C10  120.01  3.000
 BC5  C12  C11  C10  121.70  3.000
 BC5  H8   C12  C13  119.67  3.000
 BC5  H8   C12  C11  119.52  3.000
 BC5  C13  C12  C11  120.81  3.000
 BC5  N2   C13  C14  121.14  3.000
 BC5  C14  C13  C12  117.76  3.000
 BC5  N2   C13  C12  121.06  3.000
 BC5  H9   C14  C15  119.49  3.000
 BC5  H9   C14  C13  119.69  3.000
 BC5  C15  C14  C13  120.81  3.000
 BC5  H10  C15  C14  118.32  3.000
 BC5  H10  C15  C10  119.96  3.000
 BC5  C14  C15  C10  121.70  3.000
 BC5  H12  N2   H11  112.73  3.000
 BC5  H12  N2   C13  116.69  3.000
 BC5  H11  N2   C13  116.68  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
 BC5  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 BC5  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 BC5  CONST_03  C10  C7   C6   C5    180.00   0.0  0
 BC5  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 BC5  CONST_05  C8   C9   C4   C5      0.00   0.0  0
 BC5  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 BC5  CONST_09  C9   C4   C5   C6      0.00   0.0  0
 BC5  CONST_10  C12  C11  C10  C7    180.00   0.0  0
 BC5  CONST_11  C14  C15  C10  C7    180.00   0.0  0
 BC5  CONST_14  C10  C7   C8   C9    180.00   0.0  0
 BC5  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 BC5  CONST_16  C13  C14  C15  C10     0.00   0.0  0
 BC5  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 BC5  CONST_18  C14  C15  C10  C11     0.00   0.0  0
 BC5  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 BC5  CONST_20  C15  C10  C11  C12     0.00   0.0  0
 BC5  CONST_21  C6   C5   C4   S1    180.00   0.0  0
 BC5  CONST_22  C8   C9   C4   S1    180.00   0.0  0
 BC5  CONST_23  N2   C13  C12  C11   180.00   0.0  0
 BC5  CONST_24  N2   C13  C14  C15   180.00   0.0  0
 BC5  CONST_25  H4   C6   C5   C4    180.00   0.0  0
 BC5  CONST_26  H5   C8   C9   C4    180.00   0.0  0
 BC5  CONST_27  H6   C9   C4   C5    180.00   0.0  0
 BC5  CONST_28  H7   C11  C10  C7      0.00   0.0  0
 BC5  CONST_29  H10  C15  C10  C7      0.00   0.0  0
 BC5  CONST_30  H3   C5   C6   C7    180.00   0.0  0
 BC5  CONST_31  H8   C12  C11  C10   180.00   0.0  0
 BC5  CONST_32  H9   C14  C15  C10   180.00   0.0  0
 BC5  Var_01    C5   C4   S1   N1     75.40  30.0  2
 BC5  Var_02    H1   N1   S1   C4   -160.48  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
 BC5  plan-1  S1   0.020
 BC5  plan-1  C4   0.020
 BC5  plan-1  C5   0.020
 BC5  plan-1  C6   0.020
 BC5  plan-1  C7   0.020
 BC5  plan-1  C8   0.020
 BC5  plan-1  C9   0.020
 BC5  plan-1  C10  0.020
 BC5  plan-1  H3   0.020
 BC5  plan-1  H4   0.020
 BC5  plan-1  H5   0.020
 BC5  plan-1  H6   0.020
 BC5  plan-2  C7   0.020
 BC5  plan-2  C10  0.020
 BC5  plan-2  C11  0.020
 BC5  plan-2  C12  0.020
 BC5  plan-2  C13  0.020
 BC5  plan-2  C14  0.020
 BC5  plan-2  C15  0.020
 BC5  plan-2  N2   0.020
 BC5  plan-2  H7   0.020
 BC5  plan-2  H8   0.020
 BC5  plan-2  H9   0.020
 BC5  plan-2  H10  0.020
 BC5  plan-3  C13  0.020
 BC5  plan-3  N2   0.020
 BC5  plan-3  H11  0.020
 BC5  plan-3  H12  0.020

