# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:28:21 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(4-cyanophenyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N
#
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
 8HE  8HE  4-(4-cyanophenyl)benzenesulfonamide  ligand  28  18  .  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_8HE
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
 8HE  C1   C  CR6   0   0.098  -0.4364   0.0161  -0.0006
 8HE  C2   C  CR16  0  -0.292   0.2723  -1.1352   0.3389
 8HE  C3   C  CR16  0  -0.218   1.6579  -1.1372   0.3565
 8HE  C5   C  CR16  0  -0.293  -2.6194   1.1314   0.4498
 8HE  C6   C  CR16  0  -0.222  -4.0014   1.1377   0.4566
 8HE  C7   C  CR6   0  -0.005  -4.6968   0.0179   0.0021
 8HE  C8   C  CR16  0  -0.223  -4.0037  -1.1024  -0.4547
 8HE  C9   C  CR16  0  -0.293  -2.6216  -1.0973  -0.4521
 8HE  C10  C  CR6   0  -0.216   2.3382   0.0221   0.0194
 8HE  C11  C  CR16  0  -0.203   1.6556   1.1805  -0.3286
 8HE  C12  C  CR16  0  -0.293   0.2734   1.1722  -0.3335
 8HE  S1   S  S     0   1.363   4.1077   0.0500   0.0507
 8HE  O1   O  OS    0  -0.665   4.5595   1.3605   0.4947
 8HE  O2   O  OS    0  -0.649   4.5581  -1.1247   0.7844
 8HE  N3   N  NC2   0  -0.887   4.4572  -0.0252  -1.5611
 8HE  C4   C  CR6   0   0.101  -1.9110   0.0166  -0.0020
 8HE  N7   N  NS    0  -0.249  -7.2759   0.0202   0.0094
 8HE  H1   H  HCR6  0   0.275  -0.2556  -2.0367   0.6213
 8HE  H2   H  HCR6  0   0.288   2.1887  -2.0349   0.6407
 8HE  H3   H  HCR6  0   0.276  -2.0894   1.9976   0.8228
 8HE  H4   H  HCR6  0   0.286  -4.5384   2.0034   0.8189
 8HE  H5   H  HCR6  0   0.286  -4.5423  -1.9676  -0.8158
 8HE  H6   H  HCR6  0   0.276  -2.0931  -1.9640  -0.8259
 8HE  H7   H  HCR6  0   0.289   2.1868   2.0833  -0.5982
 8HE  H8   H  HCR6  0   0.275  -0.2553   2.0720  -0.6196
 8HE  H9   H  HNC2  0   0.417   4.3222  -0.9533  -1.9493
 8HE  H10  H  HNC2  0   0.421   5.3996   0.3027  -1.7525
 8HE  C81  C  CSP   0   0.057  -6.1236   0.0187   0.0054

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
 8HE  N7   C81  triple    1.152  0.020  1.152
 8HE  C81  C7   single    1.427  0.020  1.427
 8HE  C6   C7   aromatic  1.394  0.020  1.394
 8HE  C6   C5   aromatic  1.382  0.020  1.382
 8HE  C7   C8   aromatic  1.394  0.020  1.394
 8HE  C5   C4   aromatic  1.396  0.020  1.396
 8HE  C8   C9   aromatic  1.382  0.020  1.382
 8HE  C4   C9   aromatic  1.396  0.020  1.396
 8HE  C4   C1   single    1.475  0.020  1.475
 8HE  C1   C2   aromatic  1.394  0.020  1.394
 8HE  C1   C12  aromatic  1.397  0.020  1.397
 8HE  C2   C3   aromatic  1.386  0.020  1.386
 8HE  C12  C11  aromatic  1.382  0.020  1.382
 8HE  C3   C10  aromatic  1.386  0.020  1.386
 8HE  C11  C10  aromatic  1.389  0.020  1.389
 8HE  C10  S1   single    1.770  0.020  1.770
 8HE  N3   S1   single    1.651  0.020  1.651
 8HE  O1   S1   double    1.456  0.020  1.456
 8HE  S1   O2   double    1.456  0.020  1.456
 8HE  C2   H1   single    0.930  0.020  1.080
 8HE  C3   H2   single    0.930  0.020  1.080
 8HE  C5   H3   single    0.930  0.020  1.080
 8HE  C6   H4   single    0.930  0.020  1.080
 8HE  C8   H5   single    0.930  0.020  1.080
 8HE  C9   H6   single    0.930  0.020  1.080
 8HE  C11  H7   single    0.930  0.020  1.080
 8HE  C12  H8   single    0.930  0.020  1.080
 8HE  N3   H9   single    0.890  0.020  1.040
 8HE  N3   H10  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
 8HE  C4   C1   C12  120.50  3.000
 8HE  C12  C1   C2   118.90  3.000
 8HE  C4   C1   C2   120.60  3.000
 8HE  H1   C2   C3   118.90  3.000
 8HE  H1   C2   C1   120.24  3.000
 8HE  C3   C2   C1   120.84  3.000
 8HE  H2   C3   C10  121.17  3.000
 8HE  H2   C3   C2   119.70  3.000
 8HE  C10  C3   C2   119.12  3.000
 8HE  H3   C5   C4   120.16  3.000
 8HE  H3   C5   C6   118.99  3.000
 8HE  C4   C5   C6   120.84  3.000
 8HE  H4   C6   C7   120.31  3.000
 8HE  H4   C6   C5   120.12  3.000
 8HE  C7   C6   C5   119.57  3.000
 8HE  C81  C7   C8   119.89  3.000
 8HE  C8   C7   C6   120.28  3.000
 8HE  C81  C7   C6   119.84  3.000
 8HE  H5   C8   C9   120.11  3.000
 8HE  H5   C8   C7   120.31  3.000
 8HE  C9   C8   C7   119.57  3.000
 8HE  H6   C9   C4   120.14  3.000
 8HE  H6   C9   C8   119.01  3.000
 8HE  C4   C9   C8   120.84  3.000
 8HE  S1   C10  C11  118.86  3.000
 8HE  S1   C10  C3   119.98  3.000
 8HE  C11  C10  C3   121.15  3.000
 8HE  H7   C11  C12  119.69  3.000
 8HE  H7   C11  C10  121.14  3.000
 8HE  C12  C11  C10  119.17  3.000
 8HE  H8   C12  C11  118.98  3.000
 8HE  H8   C12  C1   120.20  3.000
 8HE  C11  C12  C1   120.82  3.000
 8HE  N3   S1   O2   112.93  3.000
 8HE  O2   S1   O1   118.46  3.000
 8HE  N3   S1   O1   105.85  3.000
 8HE  O2   S1   C10  107.78  3.000
 8HE  O1   S1   C10  109.26  3.000
 8HE  N3   S1   C10  101.17  3.000
 8HE  H10  N3   H9   110.27  3.000
 8HE  H10  N3   S1   111.44  3.000
 8HE  H9   N3   S1   112.76  3.000
 8HE  C9   C4   C5   118.90  3.000
 8HE  C9   C4   C1   120.60  3.000
 8HE  C5   C4   C1   120.50  3.000
 8HE  N7   C81  C7   180.00  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
 8HE  CONST_01  C6   C5   C4   C1   180.00   0.0  0
 8HE  CONST_02  C8   C9   C4   C1   180.00   0.0  0
 8HE  CONST_03  C10  C3   C2   C1     0.00   0.0  0
 8HE  CONST_04  C10  C11  C12  C1     0.00   0.0  0
 8HE  CONST_07  C11  C12  C1   C2     0.00   0.0  0
 8HE  CONST_08  C11  C10  C3   C2     0.00   0.0  0
 8HE  CONST_09  C4   C1   C2   C3   180.00   0.0  0
 8HE  CONST_10  C12  C1   C2   C3     0.00   0.0  0
 8HE  CONST_11  C12  C11  C10  C3     0.00   0.0  0
 8HE  CONST_12  C8   C7   C6   C5     0.00   0.0  0
 8HE  CONST_13  C8   C9   C4   C5     0.00   0.0  0
 8HE  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 8HE  CONST_16  C9   C4   C5   C6     0.00   0.0  0
 8HE  CONST_17  C4   C5   C6   C7     0.00   0.0  0
 8HE  CONST_18  C4   C9   C8   C7     0.00   0.0  0
 8HE  CONST_20  C4   C1   C12  C11  180.00   0.0  0
 8HE  CONST_21  S1   C10  C3   C2   180.00   0.0  0
 8HE  CONST_22  C81  C7   C6   C5   180.00   0.0  0
 8HE  CONST_23  C81  C7   C8   C9   180.00   0.0  0
 8HE  CONST_24  S1   C10  C11  C12  180.00   0.0  0
 8HE  CONST_25  H3   C5   C4   C1     0.00   0.0  0
 8HE  CONST_26  H6   C9   C4   C1     0.00   0.0  0
 8HE  CONST_27  H2   C3   C2   C1   180.00   0.0  0
 8HE  CONST_28  H7   C11  C12  C1   180.00   0.0  0
 8HE  CONST_29  H8   C12  C1   C2   180.00   0.0  0
 8HE  CONST_30  H5   C8   C7   C6   180.00   0.0  0
 8HE  CONST_31  H4   C6   C7   C8   180.00   0.0  0
 8HE  CONST_32  H1   C2   C3   C10  180.00   0.0  0
 8HE  Var_01    N3   S1   C10  C3   104.06  30.0  2
 8HE  Var_02    H9   N3   S1   C10  -75.34  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
 8HE  plan-1  C1   0.020
 8HE  plan-1  C2   0.020
 8HE  plan-1  C3   0.020
 8HE  plan-1  C10  0.020
 8HE  plan-1  C11  0.020
 8HE  plan-1  C12  0.020
 8HE  plan-1  S1   0.020
 8HE  plan-1  C4   0.020
 8HE  plan-1  H1   0.020
 8HE  plan-1  H2   0.020
 8HE  plan-1  H7   0.020
 8HE  plan-1  H8   0.020
 8HE  plan-2  C1   0.020
 8HE  plan-2  C5   0.020
 8HE  plan-2  C6   0.020
 8HE  plan-2  C7   0.020
 8HE  plan-2  C8   0.020
 8HE  plan-2  C9   0.020
 8HE  plan-2  C4   0.020
 8HE  plan-2  N7   0.020
 8HE  plan-2  H3   0.020
 8HE  plan-2  H4   0.020
 8HE  plan-2  H5   0.020
 8HE  plan-2  H6   0.020
 8HE  plan-2  C81  0.020

