# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:28:51 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: [1,1'-biphenyl]-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2ccccc2
#
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
 72D  72D  '[1,1'-biphenyl]-4-sulfonamide'  ligand  27  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72D
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
 72D  CAH  C  CR16  0  -0.301   0.4059   1.1136   0.2726
 72D  CAI  C  CR16  0  -0.203  -0.9758   1.0928   0.2863
 72D  CAJ  C  CR6   0  -0.221  -1.6384  -0.1020   0.0344
 72D  SAM  S  S     0   1.362  -3.4062  -0.1190   0.0559
 72D  OAN  O  OS    0  -0.651  -3.8411  -1.5073   0.1311
 72D  OAO  O  OS    0  -0.667  -3.8867   0.8139   1.0650
 72D  NAP  N  NC2   0  -0.888  -3.7492   0.5800  -1.4011
 72D  CAK  C  CR16  0  -0.217  -0.9349  -1.2675  -0.2261
 72D  CAL  C  CR16  0  -0.299   0.4502  -1.2312  -0.2399
 72D  CAG  C  CR6   0   0.103   1.1416  -0.0452   0.0076
 72D  CAA  C  CR6   0   0.089   2.6169  -0.0117  -0.0083
 72D  CAB  C  CR16  0  -0.306   3.3608  -1.0914   0.4704
 72D  CAC  C  CR16  0  -0.240   4.7471  -1.0575   0.4569
 72D  CAD  C  CR16  0  -0.261   5.4144   0.0556  -0.0377
 72D  CAE  C  CR16  0  -0.240   4.6842   1.1348  -0.5180
 72D  CAF  C  CR16  0  -0.306   3.2980   1.1022  -0.5021
 72D  HAH  H  HCR6  0   0.270   0.9169   2.0415   0.4939
 72D  HAI  H  HCR6  0   0.286  -1.5233   2.0005   0.5023
 72D  HAP  H  HNC2  0   0.416  -3.6025  -0.0507  -2.1827
 72D  HAQ  H  HNC2  0   0.420  -4.6940   0.9527  -1.4219
 72D  HAK  H  HCR6  0   0.284  -1.4489  -2.1973  -0.4270
 72D  HAL  H  HCR6  0   0.270   0.9933  -2.1394  -0.4666
 72D  HAB  H  HCR6  0   0.259   2.8553  -1.9576   0.8778
 72D  HAC  H  HCR6  0   0.261   5.3060  -1.9010   0.8405
 72D  HAD  H  HCR6  0   0.261   6.4961   0.0817  -0.0492
 72D  HAE  H  HCR6  0   0.261   5.1939   2.0039  -0.9127
 72D  HAF  H  HCR6  0   0.259   2.7437   1.9437  -0.8983

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
 72D  CAC  CAB  aromatic  1.387  0.020  1.387
 72D  CAC  CAD  aromatic  1.389  0.020  1.389
 72D  CAB  CAA  aromatic  1.396  0.020  1.396
 72D  CAD  CAE  aromatic  1.389  0.020  1.389
 72D  CAA  CAG  single    1.476  0.020  1.476
 72D  CAA  CAF  aromatic  1.396  0.020  1.396
 72D  CAE  CAF  aromatic  1.387  0.020  1.387
 72D  CAG  CAL  aromatic  1.395  0.020  1.395
 72D  CAG  CAH  aromatic  1.398  0.020  1.398
 72D  CAL  CAK  aromatic  1.386  0.020  1.386
 72D  CAH  CAI  aromatic  1.382  0.020  1.382
 72D  CAK  CAJ  aromatic  1.386  0.020  1.386
 72D  CAI  CAJ  aromatic  1.389  0.020  1.389
 72D  CAJ  SAM  single    1.768  0.020  1.768
 72D  NAP  SAM  single    1.652  0.020  1.652
 72D  OAO  SAM  double    1.456  0.020  1.456
 72D  SAM  OAN  double    1.457  0.020  1.457
 72D  CAH  HAH  single    0.930  0.020  1.080
 72D  CAI  HAI  single    0.930  0.020  1.080
 72D  NAP  HAP  single    0.890  0.020  1.040
 72D  NAP  HAQ  single    0.890  0.020  1.040
 72D  CAK  HAK  single    0.930  0.020  1.080
 72D  CAL  HAL  single    0.930  0.020  1.080
 72D  CAB  HAB  single    0.930  0.020  1.080
 72D  CAC  HAC  single    0.930  0.020  1.080
 72D  CAD  HAD  single    0.930  0.020  1.080
 72D  CAE  HAE  single    0.930  0.020  1.080
 72D  CAF  HAF  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
 72D  HAH  CAH  CAG  120.07  3.000
 72D  HAH  CAH  CAI  118.88  3.000
 72D  CAG  CAH  CAI  121.04  3.000
 72D  HAI  CAI  CAJ  121.10  3.000
 72D  HAI  CAI  CAH  119.69  3.000
 72D  CAJ  CAI  CAH  119.21  3.000
 72D  CAK  CAJ  SAM  120.11  3.000
 72D  SAM  CAJ  CAI  118.88  3.000
 72D  CAK  CAJ  CAI  121.01  3.000
 72D  NAP  SAM  OAO  105.76  3.000
 72D  OAO  SAM  OAN  118.45  3.000
 72D  NAP  SAM  OAN  112.75  3.000
 72D  OAN  SAM  CAJ  107.96  3.000
 72D  OAO  SAM  CAJ  109.40  3.000
 72D  NAP  SAM  CAJ  101.12  3.000
 72D  HAQ  NAP  HAP  110.28  3.000
 72D  HAQ  NAP  SAM  111.49  3.000
 72D  HAP  NAP  SAM  112.72  3.000
 72D  HAK  CAK  CAL  119.73  3.000
 72D  HAK  CAK  CAJ  121.12  3.000
 72D  CAL  CAK  CAJ  119.16  3.000
 72D  HAL  CAL  CAG  120.13  3.000
 72D  HAL  CAL  CAK  118.80  3.000
 72D  CAG  CAL  CAK  121.06  3.000
 72D  CAA  CAG  CAL  120.86  3.000
 72D  CAL  CAG  CAH  118.53  3.000
 72D  CAA  CAG  CAH  120.62  3.000
 72D  CAF  CAA  CAB  118.59  3.000
 72D  CAF  CAA  CAG  120.65  3.000
 72D  CAB  CAA  CAG  120.77  3.000
 72D  HAB  CAB  CAC  119.34  3.000
 72D  HAB  CAB  CAA  119.95  3.000
 72D  CAC  CAB  CAA  120.70  3.000
 72D  HAC  CAC  CAD  120.19  3.000
 72D  HAC  CAC  CAB  119.59  3.000
 72D  CAD  CAC  CAB  120.22  3.000
 72D  HAD  CAD  CAE  120.21  3.000
 72D  HAD  CAD  CAC  120.22  3.000
 72D  CAE  CAD  CAC  119.57  3.000
 72D  HAE  CAE  CAF  119.60  3.000
 72D  HAE  CAE  CAD  120.18  3.000
 72D  CAF  CAE  CAD  120.22  3.000
 72D  HAF  CAF  CAE  119.29  3.000
 72D  HAF  CAF  CAA  119.99  3.000
 72D  CAE  CAF  CAA  120.70  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
 72D  CONST_03  CAK  CAL  CAG  CAH    0.00   0.0  0
 72D  CONST_04  CAK  CAJ  CAI  CAH    0.00   0.0  0
 72D  CONST_05  CAA  CAG  CAH  CAI  180.00   0.0  0
 72D  CONST_06  CAL  CAG  CAH  CAI    0.00   0.0  0
 72D  CONST_07  CAL  CAK  CAJ  CAI    0.00   0.0  0
 72D  CONST_08  CAG  CAL  CAK  CAJ    0.00   0.0  0
 72D  CONST_09  CAG  CAH  CAI  CAJ    0.00   0.0  0
 72D  CONST_10  CAA  CAG  CAL  CAK  180.00   0.0  0
 72D  CONST_13  CAC  CAB  CAA  CAG  180.00   0.0  0
 72D  CONST_14  CAE  CAF  CAA  CAG  180.00   0.0  0
 72D  CONST_15  CAD  CAC  CAB  CAA    0.00   0.0  0
 72D  CONST_16  CAD  CAE  CAF  CAA    0.00   0.0  0
 72D  CONST_17  CAE  CAD  CAC  CAB    0.00   0.0  0
 72D  CONST_18  CAE  CAF  CAA  CAB    0.00   0.0  0
 72D  CONST_19  CAF  CAA  CAB  CAC    0.00   0.0  0
 72D  CONST_20  CAF  CAE  CAD  CAC    0.00   0.0  0
 72D  CONST_21  SAM  CAJ  CAI  CAH  180.00   0.0  0
 72D  CONST_22  CAL  CAK  CAJ  SAM  180.00   0.0  0
 72D  CONST_23  HAL  CAL  CAG  CAH  180.00   0.0  0
 72D  CONST_24  HAK  CAK  CAJ  CAI  180.00   0.0  0
 72D  CONST_25  HAH  CAH  CAI  CAJ  180.00   0.0  0
 72D  CONST_26  HAI  CAI  CAJ  CAK  180.00   0.0  0
 72D  CONST_27  HAB  CAB  CAA  CAG    0.00   0.0  0
 72D  CONST_28  HAF  CAF  CAA  CAG    0.00   0.0  0
 72D  CONST_29  HAC  CAC  CAB  CAA  180.00   0.0  0
 72D  CONST_30  HAE  CAE  CAF  CAA  180.00   0.0  0
 72D  CONST_31  HAD  CAD  CAC  CAB  180.00   0.0  0
 72D  Var_01    NAP  SAM  CAJ  CAI   76.67  30.0  2
 72D  Var_02    HAP  NAP  SAM  CAJ   75.77  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
 72D  plan-1  CAH  0.020
 72D  plan-1  CAI  0.020
 72D  plan-1  CAJ  0.020
 72D  plan-1  SAM  0.020
 72D  plan-1  CAK  0.020
 72D  plan-1  CAL  0.020
 72D  plan-1  CAG  0.020
 72D  plan-1  CAA  0.020
 72D  plan-1  HAH  0.020
 72D  plan-1  HAI  0.020
 72D  plan-1  HAK  0.020
 72D  plan-1  HAL  0.020
 72D  plan-2  CAG  0.020
 72D  plan-2  CAA  0.020
 72D  plan-2  CAB  0.020
 72D  plan-2  CAC  0.020
 72D  plan-2  CAD  0.020
 72D  plan-2  CAE  0.020
 72D  plan-2  CAF  0.020
 72D  plan-2  HAB  0.020
 72D  plan-2  HAC  0.020
 72D  plan-2  HAD  0.020
 72D  plan-2  HAE  0.020
 72D  plan-2  HAF  0.020

