# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:00:30 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(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
 Z8R  Z8R  '3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid'  ligand  35  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z8R
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
 Z8R  C2   C  C1     0  -0.365  -3.5592  -0.2050   0.3631
 Z8R  O2   O  OS     0  -0.673   5.6190   1.0314   1.3161
 Z8R  C4   C  C1     0  -0.323  -2.9360   1.8185  -0.7622
 Z8R  C5   C  C1     0  -0.230  -4.2761   2.0923  -0.9908
 Z8R  C7   C  CR6    0   0.084  -1.1338   0.3604   0.1723
 Z8R  C6   C  C1     0  -0.304  -5.2568   1.2184  -0.5435
 Z8R  C8   C  CR16   0  -0.302  -0.2111   1.3846   0.4073
 Z8R  C1   C  C      0  -0.079  -4.9063   0.0561   0.1379
 Z8R  C10  C  CR16   0  -0.301  -0.6671  -0.9532   0.1831
 Z8R  C11  C  CR16   0  -0.288   0.6709  -1.2336   0.4228
 Z8R  C12  C  CR6    0   0.088   1.5810  -0.2117   0.6585
 Z8R  C13  C  CH2    0  -0.365   3.0308  -0.5133   0.9176
 Z8R  C14  C  CH3    0  -0.799   6.2004  -1.3115   0.2990
 Z8R  C3   C  C      0   0.115  -2.5585   0.6613  -0.0781
 Z8R  C9   C  CR16   0  -0.261   1.1232   1.1035   0.6421
 Z8R  N    N  NC1    0  -0.730   3.8456   0.0574  -0.1524
 Z8R  O    O  O      0  -0.592  -5.5736  -1.9294   1.2299
 Z8R  O1   O  OC    -1  -0.593  -7.1585  -0.6003   0.3997
 Z8R  O3   O  OS     0  -0.672   5.9654   0.8560  -1.1664
 Z8R  S    S  S      0   1.341   5.4590   0.2892   0.0742
 Z8R  H    H  H      0   0.241  -3.2919  -1.0993   0.9115
 Z8R  H1   H  H      0   0.250  -2.1816   2.5004  -1.1350
 Z8R  H2   H  H      0   0.251  -4.5544   2.9911  -1.5266
 Z8R  H3   H  H      0   0.245  -6.3006   1.4380  -0.7231
 Z8R  H4   H  HCR6   0   0.253  -0.5423   2.4156   0.4276
 Z8R  H6   H  HCR6   0   0.254  -1.3469  -1.7718  -0.0174
 Z8R  H7   H  HCR6   0   0.256   1.0077  -2.2635   0.4184
 Z8R  H9   H  HCH2   0   0.278   3.3400  -0.0604   1.8600
 Z8R  H8   H  HCH2   0   0.263   3.1750  -1.5938   1.0106
 Z8R  H13  H  HCH3   0   0.291   5.7625  -1.8022   1.1660
 Z8R  H11  H  HCH3   0   0.292   6.0412  -1.9116  -0.5936
 Z8R  H12  H  HCH3   0   0.305   7.2672  -1.1664   0.4631
 Z8R  H5   H  HCR6   0   0.254   1.8154   1.9169   0.8239
 Z8R  H10  H  HNC1   0   0.414   3.6378  -0.3159  -1.0728
 Z8R  C    C  C      0   0.400  -5.9755  -0.9114   0.6345

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
 Z8R  C2   C1   aromatic  1.391  0.020  1.391
 Z8R  C2   C3   aromatic  1.395  0.020  1.395
 Z8R  O2   S    double    1.456  0.020  1.456
 Z8R  C4   C5   aromatic  1.387  0.020  1.387
 Z8R  C4   C3   aromatic  1.396  0.020  1.396
 Z8R  C5   C6   aromatic  1.388  0.020  1.388
 Z8R  C7   C8   aromatic  1.398  0.020  1.398
 Z8R  C7   C10  aromatic  1.394  0.020  1.394
 Z8R  C7   C3   single    1.478  0.020  1.478
 Z8R  C6   C1   aromatic  1.392  0.020  1.392
 Z8R  C8   C9   aromatic  1.384  0.020  1.384
 Z8R  C    C1   single    1.525  0.020  1.525
 Z8R  C    O    deloc     1.246  0.020  1.246
 Z8R  C    O1   deloc     1.246  0.020  1.246
 Z8R  C10  C11  aromatic  1.388  0.020  1.388
 Z8R  C11  C12  aromatic  1.389  0.020  1.389
 Z8R  C12  C13  single    1.503  0.020  1.503
 Z8R  C12  C9   aromatic  1.393  0.020  1.393
 Z8R  C13  N    single    1.461  0.020  1.461
 Z8R  C14  S    single    1.778  0.020  1.778
 Z8R  N    S    single    1.646  0.020  1.646
 Z8R  O3   S    double    1.455  0.020  1.455
 Z8R  C2   H    single    0.930  0.020  1.080
 Z8R  C4   H1   single    0.930  0.020  1.080
 Z8R  C5   H2   single    0.930  0.020  1.080
 Z8R  C6   H3   single    0.930  0.020  1.080
 Z8R  C8   H4   single    0.930  0.020  1.080
 Z8R  C10  H6   single    0.930  0.020  1.080
 Z8R  C11  H7   single    0.930  0.020  1.080
 Z8R  C13  H9   single    0.970  0.020  1.090
 Z8R  C13  H8   single    0.970  0.020  1.090
 Z8R  C14  H13  single    0.970  0.020  1.090
 Z8R  C14  H11  single    0.970  0.020  1.090
 Z8R  C14  H12  single    0.970  0.020  1.090
 Z8R  C9   H5   single    0.930  0.020  1.080
 Z8R  N    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
 Z8R  H    C2   C3   119.74  3.000
 Z8R  H    C2   C1   118.45  3.000
 Z8R  C3   C2   C1   121.81  3.000
 Z8R  H1   C4   C3   120.14  3.000
 Z8R  H1   C4   C5   119.47  3.000
 Z8R  C3   C4   C5   120.38  3.000
 Z8R  H2   C5   C6   120.04  3.000
 Z8R  H2   C5   C4   119.59  3.000
 Z8R  C6   C5   C4   120.36  3.000
 Z8R  C3   C7   C10  121.07  3.000
 Z8R  C3   C7   C8   121.03  3.000
 Z8R  C10  C7   C8   117.90  3.000
 Z8R  H3   C6   C1   119.59  3.000
 Z8R  H3   C6   C5   120.04  3.000
 Z8R  C1   C6   C5   120.37  3.000
 Z8R  H4   C8   C9   119.02  3.000
 Z8R  H4   C8   C7   119.91  3.000
 Z8R  C9   C8   C7   121.06  3.000
 Z8R  C    C1   C6   120.83  3.000
 Z8R  C    C1   C2   120.49  3.000
 Z8R  C6   C1   C2   118.68  3.000
 Z8R  H6   C10  C11  118.97  3.000
 Z8R  H6   C10  C7   120.06  3.000
 Z8R  C11  C10  C7   120.96  3.000
 Z8R  H7   C11  C12  119.77  3.000
 Z8R  H7   C11  C10  119.40  3.000
 Z8R  C12  C11  C10  120.83  3.000
 Z8R  C9   C12  C13  120.57  3.000
 Z8R  C9   C12  C11  118.53  3.000
 Z8R  C13  C12  C11  120.91  3.000
 Z8R  H8   C13  H9   107.42  3.000
 Z8R  H8   C13  N    112.00  3.000
 Z8R  H9   C13  N    108.21  3.000
 Z8R  H8   C13  C12  109.87  3.000
 Z8R  H9   C13  C12  109.82  3.000
 Z8R  N    C13  C12  109.46  3.000
 Z8R  H12  C14  H11  109.92  3.000
 Z8R  H12  C14  H13  109.53  3.000
 Z8R  H11  C14  H13  110.26  3.000
 Z8R  H12  C14  S    107.91  3.000
 Z8R  H11  C14  S    109.38  3.000
 Z8R  H13  C14  S    109.80  3.000
 Z8R  C7   C3   C4   120.83  3.000
 Z8R  C7   C3   C2   120.77  3.000
 Z8R  C4   C3   C2   118.40  3.000
 Z8R  H5   C9   C12  119.80  3.000
 Z8R  H5   C9   C8   119.47  3.000
 Z8R  C12  C9   C8   120.72  3.000
 Z8R  H10  N    S    112.18  3.000
 Z8R  H10  N    C13  113.98  3.000
 Z8R  S    N    C13  120.06  3.000
 Z8R  O3   S    N    106.18  3.000
 Z8R  O3   S    C14  108.27  3.000
 Z8R  N    S    C14  107.42  3.000
 Z8R  O3   S    O2   119.38  3.000
 Z8R  N    S    O2   107.28  3.000
 Z8R  C14  S    O2   107.77  3.000
 Z8R  O1   C    O    126.91  3.000
 Z8R  O1   C    C1   116.49  3.000
 Z8R  O    C    C1   116.60  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
 Z8R  CONST_01  C5   C6   C1   C2     0.00   0.0  0
 Z8R  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 Z8R  CONST_05  C1   C6   C5   C4     0.00   0.0  0
 Z8R  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 Z8R  CONST_09  C7   C3   C4   C5   180.00   0.0  0
 Z8R  CONST_10  C12  C9   C8   C7     0.00   0.0  0
 Z8R  CONST_11  C12  C11  C10  C7     0.00   0.0  0
 Z8R  CONST_12  C1   C2   C3   C7   180.00   0.0  0
 Z8R  CONST_13  C3   C4   C5   C6     0.00   0.0  0
 Z8R  CONST_14  C3   C2   C1   C6     0.00   0.0  0
 Z8R  CONST_15  C11  C10  C7   C8     0.00   0.0  0
 Z8R  CONST_16  C11  C12  C9   C8     0.00   0.0  0
 Z8R  CONST_17  C9   C8   C7   C10    0.00   0.0  0
 Z8R  CONST_18  C9   C12  C11  C10    0.00   0.0  0
 Z8R  CONST_19  C3   C7   C10  C11  180.00   0.0  0
 Z8R  CONST_20  C9   C8   C7   C3   180.00   0.0  0
 Z8R  CONST_21  C    C1   C6   C5   180.00   0.0  0
 Z8R  CONST_22  C13  C12  C9   C8   180.00   0.0  0
 Z8R  CONST_23  C3   C2   C1   C    180.00   0.0  0
 Z8R  CONST_24  C13  C12  C11  C10  180.00   0.0  0
 Z8R  CONST_25  H3   C6   C1   C2   180.00   0.0  0
 Z8R  CONST_26  H1   C4   C3   C2   180.00   0.0  0
 Z8R  CONST_27  H    C2   C3   C4   180.00   0.0  0
 Z8R  CONST_28  H5   C9   C8   C7   180.00   0.0  0
 Z8R  CONST_29  H7   C11  C10  C7   180.00   0.0  0
 Z8R  CONST_30  H6   C10  C7   C8   180.00   0.0  0
 Z8R  CONST_31  H2   C5   C6   C1   180.00   0.0  0
 Z8R  CONST_32  H4   C8   C7   C10  180.00   0.0  0
 Z8R  Var_01    O    C    C1   C2    -0.54  30.0  2
 Z8R  Var_02    N    C13  C12  C11  116.23  30.0  2
 Z8R  Var_03    S    N    C13  C12  161.54  30.0  3
 Z8R  Var_04    C13  N    S    O2   -51.61  30.0  1
 Z8R  Var_05    H13  C14  S    O2    55.38  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
 Z8R  plan-1  C2   0.020
 Z8R  plan-1  C4   0.020
 Z8R  plan-1  C5   0.020
 Z8R  plan-1  C7   0.020
 Z8R  plan-1  C6   0.020
 Z8R  plan-1  C1   0.020
 Z8R  plan-1  C3   0.020
 Z8R  plan-1  H    0.020
 Z8R  plan-1  H1   0.020
 Z8R  plan-1  H2   0.020
 Z8R  plan-1  H3   0.020
 Z8R  plan-1  C    0.020
 Z8R  plan-2  C7   0.020
 Z8R  plan-2  C8   0.020
 Z8R  plan-2  C10  0.020
 Z8R  plan-2  C11  0.020
 Z8R  plan-2  C12  0.020
 Z8R  plan-2  C13  0.020
 Z8R  plan-2  C3   0.020
 Z8R  plan-2  C9   0.020
 Z8R  plan-2  H4   0.020
 Z8R  plan-2  H6   0.020
 Z8R  plan-2  H7   0.020
 Z8R  plan-2  H5   0.020
 Z8R  plan-3  C1   0.020
 Z8R  plan-3  O    0.020
 Z8R  plan-3  O1   0.020
 Z8R  plan-3  C    0.020

