# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:12:54 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F
#
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
 B4S  B4S  3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide  ligand  30  21  .  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_B4S
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
 B4S  O2   O  OS    0  -0.649  -5.7513  -1.0637  -0.8299
 B4S  S    S  S     0   1.363  -5.2634   0.0801  -0.0719
 B4S  O1   O  OS    0  -0.664  -5.6754   1.4134  -0.4855
 B4S  N    N  NC2   0  -0.887  -5.6121  -0.0219   1.5383
 B4S  C10  C  CR6   0  -0.216  -3.4952  -0.0034  -0.0445
 B4S  C9   C  CR16  0  -0.219  -2.8511  -1.1714  -0.4200
 B4S  C8   C  CR16  0  -0.291  -1.4662  -1.2139  -0.3993
 B4S  C11  C  CR16  0  -0.202  -2.7772   1.1203   0.3439
 B4S  C12  C  CR16  0  -0.293  -1.3960   1.0675   0.3529
 B4S  C7   C  CR6   0   0.099  -0.7231  -0.0990  -0.0166
 B4S  C6   C  CR6   0   0.113   0.7509  -0.1502  -0.0053
 B4S  C13  C  CR16  0  -0.465   1.4947   0.9589  -0.4041
 B4S  C1   C  CR6   0   0.602   2.8697   0.8920  -0.3886
 B4S  F1   F  F     0  -0.296   3.5645   1.9641  -0.7826
 B4S  C5   C  CR16  0  -0.303   1.4227  -1.3008   0.4028
 B4S  C4   C  CR16  0  -0.254   2.8061  -1.3462   0.4129
 B4S  C2   C  CR6   0  -0.408   3.5549  -0.2465   0.0125
 B4S  C3   C  CT    0   1.063   5.0517  -0.2685   0.0127
 B4S  F2   F  F     0  -0.309   5.5561  -0.0245  -1.2035
 B4S  F3   F  F     0  -0.309   5.5638   0.6539   0.8376
 B4S  F4   F  F     0  -0.297   5.5309  -1.4513   0.4034
 B4S  H1   H  HNC2  0   0.417  -5.5167  -0.9642   1.9031
 B4S  H2   H  HNC2  0   0.421  -6.5378   0.3434   1.7429
 B4S  H3   H  HCR6  0   0.288  -3.4085  -2.0421  -0.7358
 B4S  H4   H  HCR6  0   0.276  -0.9656  -2.1210  -0.7112
 B4S  H5   H  HCR6  0   0.290  -3.2804   2.0299   0.6429
 B4S  H6   H  HCR6  0   0.276  -0.8402   1.9396   0.6716
 B4S  H7   H  HCR6  0   0.293   1.0140   1.8653  -0.7489
 B4S  H8   H  HCR6  0   0.275   0.8679  -2.1659   0.7393
 B4S  H9   H  HCR6  0   0.288   3.2953  -2.2501   0.7465

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
 B4S  F3   C3   single    1.339  0.020  1.339
 B4S  F1   C1   single    1.337  0.020  1.337
 B4S  F2   C3   single    1.339  0.020  1.339
 B4S  C1   C13  aromatic  1.377  0.020  1.377
 B4S  C1   C2   aromatic  1.388  0.020  1.388
 B4S  C3   C2   single    1.497  0.020  1.497
 B4S  C3   F4   single    1.335  0.020  1.335
 B4S  C13  C6   aromatic  1.394  0.020  1.394
 B4S  C2   C4   aromatic  1.389  0.020  1.389
 B4S  N    S    single    1.651  0.020  1.651
 B4S  C12  C11  aromatic  1.382  0.020  1.382
 B4S  C12  C7   aromatic  1.396  0.020  1.396
 B4S  C6   C7   single    1.475  0.020  1.475
 B4S  C6   C5   aromatic  1.393  0.020  1.393
 B4S  C4   C5   aromatic  1.384  0.020  1.384
 B4S  C11  C10  aromatic  1.389  0.020  1.389
 B4S  C7   C8   aromatic  1.394  0.020  1.394
 B4S  C10  S    single    1.770  0.020  1.770
 B4S  C10  C9   aromatic  1.386  0.020  1.386
 B4S  C8   C9   aromatic  1.386  0.020  1.386
 B4S  O2   S    double    1.456  0.020  1.456
 B4S  S    O1   double    1.455  0.020  1.455
 B4S  N    H1   single    0.890  0.020  1.040
 B4S  N    H2   single    0.890  0.020  1.040
 B4S  C9   H3   single    0.930  0.020  1.080
 B4S  C8   H4   single    0.930  0.020  1.080
 B4S  C11  H5   single    0.930  0.020  1.080
 B4S  C12  H6   single    0.930  0.020  1.080
 B4S  C13  H7   single    0.930  0.020  1.080
 B4S  C5   H8   single    0.930  0.020  1.080
 B4S  C4   H9   single    0.930  0.020  1.080

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
 B4S  C10  S    N    101.13  3.000
 B4S  C10  S    O1   109.29  3.000
 B4S  N    S    O1   105.90  3.000
 B4S  O1   S    O2   118.47  3.000
 B4S  C10  S    O2   107.80  3.000
 B4S  N    S    O2   112.85  3.000
 B4S  H2   N    H1   110.32  3.000
 B4S  H2   N    S    111.51  3.000
 B4S  H1   N    S    112.83  3.000
 B4S  C11  C10  C9   121.16  3.000
 B4S  C9   C10  S    119.99  3.000
 B4S  C11  C10  S    118.85  3.000
 B4S  H3   C9   C8   119.67  3.000
 B4S  H3   C9   C10  121.22  3.000
 B4S  C8   C9   C10  119.11  3.000
 B4S  H4   C8   C7   120.22  3.000
 B4S  H4   C8   C9   118.94  3.000
 B4S  C7   C8   C9   120.83  3.000
 B4S  H5   C11  C12  119.68  3.000
 B4S  H5   C11  C10  121.14  3.000
 B4S  C12  C11  C10  119.18  3.000
 B4S  H6   C12  C7   120.24  3.000
 B4S  H6   C12  C11  118.97  3.000
 B4S  C7   C12  C11  120.78  3.000
 B4S  C6   C7   C12  120.57  3.000
 B4S  C6   C7   C8   120.48  3.000
 B4S  C12  C7   C8   118.95  3.000
 B4S  C5   C6   C13  118.92  3.000
 B4S  C5   C6   C7   120.85  3.000
 B4S  C13  C6   C7   120.23  3.000
 B4S  H7   C13  C1   119.20  3.000
 B4S  H7   C13  C6   121.36  3.000
 B4S  C1   C13  C6   119.42  3.000
 B4S  C2   C1   F1   119.10  3.000
 B4S  C2   C1   C13  122.42  3.000
 B4S  F1   C1   C13  118.48  3.000
 B4S  H8   C5   C4   118.96  3.000
 B4S  H8   C5   C6   120.29  3.000
 B4S  C4   C5   C6   120.74  3.000
 B4S  H9   C4   C2   120.47  3.000
 B4S  H9   C4   C5   118.83  3.000
 B4S  C2   C4   C5   120.70  3.000
 B4S  C3   C2   C4   121.81  3.000
 B4S  C4   C2   C1   117.80  3.000
 B4S  C3   C2   C1   120.38  3.000
 B4S  F4   C3   F3   107.02  3.000
 B4S  F4   C3   F2   106.99  3.000
 B4S  F3   C3   F2   106.85  3.000
 B4S  F4   C3   C2   111.85  3.000
 B4S  F2   C3   C2   111.95  3.000
 B4S  F3   C3   C2   111.85  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
 B4S  CONST_01  C7   C12  C11  C10    0.00   0.0  0
 B4S  CONST_02  C7   C8   C9   C10    0.00   0.0  0
 B4S  CONST_03  C12  C11  C10  C9     0.00   0.0  0
 B4S  CONST_04  C12  C7   C8   C9     0.00   0.0  0
 B4S  CONST_05  C6   C7   C8   C9   180.00   0.0  0
 B4S  CONST_06  C11  C12  C7   C8     0.00   0.0  0
 B4S  CONST_09  C11  C10  C9   C8     0.00   0.0  0
 B4S  CONST_10  C6   C7   C12  C11  180.00   0.0  0
 B4S  CONST_13  C1   C13  C6   C7   180.00   0.0  0
 B4S  CONST_14  C4   C5   C6   C7   180.00   0.0  0
 B4S  CONST_15  C2   C1   C13  C6     0.00   0.0  0
 B4S  CONST_16  C2   C4   C5   C6     0.00   0.0  0
 B4S  CONST_17  C4   C2   C1   C13    0.00   0.0  0
 B4S  CONST_18  C4   C5   C6   C13    0.00   0.0  0
 B4S  CONST_19  C5   C6   C13  C1     0.00   0.0  0
 B4S  CONST_20  C5   C4   C2   C1     0.00   0.0  0
 B4S  CONST_21  C12  C11  C10  S    180.00   0.0  0
 B4S  CONST_22  C8   C9   C10  S    180.00   0.0  0
 B4S  CONST_23  F1   C1   C13  C6   180.00   0.0  0
 B4S  CONST_24  C3   C2   C1   C13  180.00   0.0  0
 B4S  CONST_25  C4   C2   C1   F1   180.00   0.0  0
 B4S  CONST_26  C3   C2   C4   C5   180.00   0.0  0
 B4S  CONST_27  H6   C12  C11  C10  180.00   0.0  0
 B4S  CONST_28  H4   C8   C9   C10  180.00   0.0  0
 B4S  CONST_29  H5   C11  C10  C9   180.00   0.0  0
 B4S  CONST_30  H3   C9   C10  C11  180.00   0.0  0
 B4S  CONST_31  H7   C13  C6   C7     0.00   0.0  0
 B4S  CONST_32  H8   C5   C6   C7     0.00   0.0  0
 B4S  CONST_33  H9   C4   C5   C6   180.00   0.0  0
 B4S  Var_01    C11  C10  S    O2   165.30  30.0  2
 B4S  Var_02    F3   C3   C2   C1    61.15  30.0  2
 B4S  Var_03    H1   N    S    C10  -76.04  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
 B4S  plan-1  S    0.020
 B4S  plan-1  C10  0.020
 B4S  plan-1  C9   0.020
 B4S  plan-1  C8   0.020
 B4S  plan-1  C11  0.020
 B4S  plan-1  C12  0.020
 B4S  plan-1  C7   0.020
 B4S  plan-1  C6   0.020
 B4S  plan-1  H3   0.020
 B4S  plan-1  H4   0.020
 B4S  plan-1  H5   0.020
 B4S  plan-1  H6   0.020
 B4S  plan-2  C7   0.020
 B4S  plan-2  C6   0.020
 B4S  plan-2  C13  0.020
 B4S  plan-2  C1   0.020
 B4S  plan-2  F1   0.020
 B4S  plan-2  C5   0.020
 B4S  plan-2  C4   0.020
 B4S  plan-2  C2   0.020
 B4S  plan-2  C3   0.020
 B4S  plan-2  H7   0.020
 B4S  plan-2  H8   0.020
 B4S  plan-2  H9   0.020

