# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:34:53 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 2'-methyl[1,1'-biphenyl]-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2ccc(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
 72E  72E  2'-methyl[1,1'-biphenyl]-4-sulfonamide  ligand  30  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72E
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
 72E  CAQ  C  CH3   0  -0.749  -2.6625   2.2554   0.5866
 72E  CAF  C  CR6   0   0.073  -3.2615   0.9304   0.2062
 72E  CAE  C  CR16  0  -0.293  -4.6478   0.7992   0.1526
 72E  CAD  C  CR16  0  -0.247  -5.2553  -0.4066  -0.1662
 72E  CAC  C  CR16  0  -0.260  -4.4737  -1.5218  -0.4294
 72E  CAB  C  CR16  0  -0.283  -3.0932  -1.4123  -0.3746
 72E  CAA  C  CR6   0   0.046  -2.4760  -0.1991  -0.0691
 72E  CAG  C  CR6   0   0.054  -0.9968  -0.1548  -0.0308
 72E  CAH  C  CR16  0  -0.287  -0.2934  -1.0554   0.7663
 72E  CAI  C  CR16  0  -0.220   1.0932  -1.0520   0.7961
 72E  CAJ  C  CR6   0  -0.221   1.7808  -0.1389   0.0136
 72E  SAM  S  S     0   1.360   3.5480  -0.0971   0.0521
 72E  OAN  O  OS    0  -0.667   4.0025   1.2855   0.0947
 72E  OAO  O  OS    0  -0.652   3.9944  -1.0031   1.1020
 72E  NAP  N  NC2   0  -0.886   3.9122  -0.6413  -1.4644
 72E  CAK  C  CR16  0  -0.201   1.1042   0.7688  -0.7927
 72E  CAL  C  CR16  0  -0.283  -0.2779   0.7543  -0.8108
 72E  H1   H  HCH3  0   0.251  -2.3021   2.8041  -0.2853
 72E  H2   H  HCH3  0   0.254  -3.4054   2.8834   1.0764
 72E  H3   H  HCH3  0   0.248  -1.8180   2.1429   1.2664
 72E  H4   H  HCR6  0   0.251  -5.2639   1.6622   0.3758
 72E  H5   H  HCR6  0   0.257  -6.3349  -0.4742  -0.2001
 72E  H6   H  HCR6  0   0.257  -4.9324  -2.4699  -0.6771
 72E  H7   H  HCR6  0   0.255  -2.4790  -2.2793  -0.5865
 72E  H8   H  HCR6  0   0.269  -0.8315  -1.7637   1.3831
 72E  H9   H  HCR6  0   0.284   1.6196  -1.7554   1.4263
 72E  H10  H  HNC2  0   0.420   4.8660  -0.4057  -1.7237
 72E  H11  H  HNC2  0   0.415   3.7584  -1.6391  -1.5694
 72E  H12  H  HCR6  0   0.285   1.6418   1.4762  -1.4103
 72E  H13  H  HCR6  0   0.271  -0.8019   1.4503  -1.4527

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
 72E  CAQ  CAF  single    1.503  0.020  1.503
 72E  CAE  CAF  aromatic  1.394  0.020  1.394
 72E  CAE  CAD  aromatic  1.387  0.020  1.387
 72E  CAF  CAA  aromatic  1.403  0.020  1.403
 72E  CAD  CAC  aromatic  1.387  0.020  1.387
 72E  CAA  CAG  single    1.480  0.020  1.480
 72E  CAA  CAB  aromatic  1.395  0.020  1.395
 72E  CAC  CAB  aromatic  1.386  0.020  1.386
 72E  CAG  CAH  aromatic  1.393  0.020  1.393
 72E  CAG  CAL  aromatic  1.397  0.020  1.397
 72E  CAH  CAI  aromatic  1.387  0.020  1.387
 72E  CAL  CAK  aromatic  1.382  0.020  1.382
 72E  CAI  CAJ  aromatic  1.385  0.020  1.385
 72E  CAK  CAJ  aromatic  1.390  0.020  1.390
 72E  CAJ  SAM  single    1.768  0.020  1.768
 72E  NAP  SAM  single    1.652  0.020  1.652
 72E  OAO  SAM  double    1.457  0.020  1.457
 72E  SAM  OAN  double    1.456  0.020  1.456
 72E  CAQ  H1   single    0.970  0.020  1.090
 72E  CAQ  H2   single    0.970  0.020  1.090
 72E  CAQ  H3   single    0.970  0.020  1.090
 72E  CAE  H4   single    0.930  0.020  1.080
 72E  CAD  H5   single    0.930  0.020  1.080
 72E  CAC  H6   single    0.930  0.020  1.080
 72E  CAB  H7   single    0.930  0.020  1.080
 72E  CAH  H8   single    0.930  0.020  1.080
 72E  CAI  H9   single    0.930  0.020  1.080
 72E  NAP  H10  single    0.890  0.020  1.040
 72E  NAP  H11  single    0.890  0.020  1.040
 72E  CAK  H12  single    0.930  0.020  1.080
 72E  CAL  H13  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
 72E  H3   CAQ  H2   107.91  3.000
 72E  H3   CAQ  H1   107.12  3.000
 72E  H2   CAQ  H1   107.14  3.000
 72E  H3   CAQ  CAF  112.06  3.000
 72E  H2   CAQ  CAF  110.50  3.000
 72E  H1   CAQ  CAF  111.88  3.000
 72E  CAA  CAF  CAE  118.27  3.000
 72E  CAA  CAF  CAQ  122.43  3.000
 72E  CAE  CAF  CAQ  119.29  3.000
 72E  H4   CAE  CAD  119.38  3.000
 72E  H4   CAE  CAF  118.86  3.000
 72E  CAD  CAE  CAF  121.76  3.000
 72E  H5   CAD  CAC  120.39  3.000
 72E  H5   CAD  CAE  119.89  3.000
 72E  CAC  CAD  CAE  119.72  3.000
 72E  H6   CAC  CAB  120.03  3.000
 72E  H6   CAC  CAD  120.61  3.000
 72E  CAB  CAC  CAD  119.36  3.000
 72E  H7   CAB  CAA  119.20  3.000
 72E  H7   CAB  CAC  119.59  3.000
 72E  CAA  CAB  CAC  121.20  3.000
 72E  CAG  CAA  CAB  118.28  3.000
 72E  CAB  CAA  CAF  119.69  3.000
 72E  CAG  CAA  CAF  122.02  3.000
 72E  CAL  CAG  CAH  118.70  3.000
 72E  CAL  CAG  CAA  121.28  3.000
 72E  CAH  CAG  CAA  120.00  3.000
 72E  H8   CAH  CAI  119.10  3.000
 72E  H8   CAH  CAG  119.86  3.000
 72E  CAI  CAH  CAG  121.03  3.000
 72E  H9   CAI  CAJ  121.09  3.000
 72E  H9   CAI  CAH  119.85  3.000
 72E  CAJ  CAI  CAH  119.06  3.000
 72E  CAK  CAJ  SAM  118.93  3.000
 72E  SAM  CAJ  CAI  119.96  3.000
 72E  CAK  CAJ  CAI  121.10  3.000
 72E  NAP  SAM  OAO  112.91  3.000
 72E  OAO  SAM  OAN  118.28  3.000
 72E  NAP  SAM  OAN  105.72  3.000
 72E  OAN  SAM  CAJ  109.58  3.000
 72E  OAO  SAM  CAJ  107.89  3.000
 72E  NAP  SAM  CAJ  101.10  3.000
 72E  H11  NAP  H10  110.10  3.000
 72E  H11  NAP  SAM  112.67  3.000
 72E  H10  NAP  SAM  111.40  3.000
 72E  H12  CAK  CAL  119.75  3.000
 72E  H12  CAK  CAJ  121.07  3.000
 72E  CAL  CAK  CAJ  119.18  3.000
 72E  H13  CAL  CAK  119.02  3.000
 72E  H13  CAL  CAG  120.04  3.000
 72E  CAK  CAL  CAG  120.93  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
 72E  CONST_01  CAC  CAD  CAE  CAF     0.00   0.0  0
 72E  CONST_04  CAC  CAB  CAA  CAF     0.00   0.0  0
 72E  CONST_05  CAG  CAA  CAF  CAE   180.00   0.0  0
 72E  CONST_06  CAB  CAA  CAF  CAE     0.00   0.0  0
 72E  CONST_07  CAB  CAC  CAD  CAE     0.00   0.0  0
 72E  CONST_08  CAA  CAF  CAE  CAD     0.00   0.0  0
 72E  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 72E  CONST_10  CAG  CAA  CAB  CAC   180.00   0.0  0
 72E  CONST_13  CAI  CAH  CAG  CAA   180.00   0.0  0
 72E  CONST_14  CAK  CAL  CAG  CAA   180.00   0.0  0
 72E  CONST_15  CAJ  CAI  CAH  CAG     0.00   0.0  0
 72E  CONST_16  CAJ  CAK  CAL  CAG     0.00   0.0  0
 72E  CONST_17  CAK  CAL  CAG  CAH     0.00   0.0  0
 72E  CONST_18  CAK  CAJ  CAI  CAH     0.00   0.0  0
 72E  CONST_19  CAL  CAG  CAH  CAI     0.00   0.0  0
 72E  CONST_20  CAL  CAK  CAJ  CAI     0.00   0.0  0
 72E  CONST_21  CAD  CAE  CAF  CAQ   180.00   0.0  0
 72E  CONST_22  CAG  CAA  CAF  CAQ     0.00   0.0  0
 72E  CONST_23  CAB  CAA  CAF  CAQ   180.00   0.0  0
 72E  CONST_24  SAM  CAJ  CAI  CAH   180.00   0.0  0
 72E  CONST_25  CAL  CAK  CAJ  SAM   180.00   0.0  0
 72E  CONST_26  H5   CAD  CAE  CAF   180.00   0.0  0
 72E  CONST_27  H7   CAB  CAA  CAF   180.00   0.0  0
 72E  CONST_28  H6   CAC  CAD  CAE   180.00   0.0  0
 72E  CONST_29  H4   CAE  CAD  CAC   180.00   0.0  0
 72E  CONST_30  H8   CAH  CAG  CAA     0.00   0.0  0
 72E  CONST_31  H13  CAL  CAG  CAA     0.00   0.0  0
 72E  CONST_32  H9   CAI  CAH  CAG   180.00   0.0  0
 72E  CONST_33  H12  CAK  CAL  CAG   180.00   0.0  0
 72E  Var_01    NAP  SAM  CAJ  CAI   111.73  30.0  2
 72E  Var_02    H1   CAQ  CAF  CAE  -101.61  30.0  2
 72E  Var_03    H10  NAP  SAM  CAJ   161.79  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
 72E  plan-1  CAQ  0.020
 72E  plan-1  CAF  0.020
 72E  plan-1  CAE  0.020
 72E  plan-1  CAD  0.020
 72E  plan-1  CAC  0.020
 72E  plan-1  CAB  0.020
 72E  plan-1  CAA  0.020
 72E  plan-1  CAG  0.020
 72E  plan-1  H4   0.020
 72E  plan-1  H5   0.020
 72E  plan-1  H6   0.020
 72E  plan-1  H7   0.020
 72E  plan-2  CAA  0.020
 72E  plan-2  CAG  0.020
 72E  plan-2  CAH  0.020
 72E  plan-2  CAI  0.020
 72E  plan-2  CAJ  0.020
 72E  plan-2  SAM  0.020
 72E  plan-2  CAK  0.020
 72E  plan-2  CAL  0.020
 72E  plan-2  H8   0.020
 72E  plan-2  H9   0.020
 72E  plan-2  H12  0.020
 72E  plan-2  H13  0.020

