# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:18:51 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1C(O)=O)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3
#
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
 NX4  NX4  '5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid'  ligand  46  32  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NX4
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
 NX4  C1    C   CR5    0   0.003   0.1929   2.9358   0.6455
 NX4  C2    C   C      0   0.608  -1.8250   1.9127  -0.4366
 NX4  N3    N   NC1    0  -0.852  -3.1878   2.0231  -0.5806
 NX4  S4    S   S2     0   0.123   1.2962   1.7130   0.0672
 NX4  C5    C   CH2    0  -0.668   2.8802   2.2787   0.7769
 NX4  C6    C   C      0   0.114   3.9186   1.2924   0.3382
 NX4  C7    C   C1     0  -0.282   4.5745   1.4469  -0.8788
 NX4  C8    C   C1     0  -0.199   5.5191   0.5243  -1.2933
 NX4  C9    C   C      0  -0.014   5.8147  -0.5717  -0.4965
 NX4  C10   C   C      0   0.023   5.1570  -0.7388   0.7172
 NX4  C11   C   C1     0  -0.248   4.2114   0.1878   1.1280
 NX4  CL12  CL  CL     0  -0.093   6.9958  -1.7089  -1.0202
 NX4  CL13  CL  CL     0  -0.094   5.5047  -2.0924   1.7233
 NX4  O14   O   O      0  -0.432  -1.2044   1.0020  -0.9509
 NX4  S15   S   S      0   1.391  -4.1127   0.9210  -1.4581
 NX4  O16   O   OS     0  -0.647  -5.4646   1.4175  -1.2713
 NX4  O17   O   OS     0  -0.626  -3.5647   0.8100  -2.7933
 NX4  C18   C   CR5    0  -0.361  -1.1605   2.9284   0.3641
 NX4  C19   C   CR15   0  -0.169   0.5560   4.0495   1.4530
 NX4  C20   C   CR15   0  -0.433  -0.5051   4.8468   1.7541
 NX4  S21   S   S2     0   0.262  -1.9592   4.2823   1.0801
 NX4  C22   C   C      0  -0.223  -3.9208  -0.5971  -0.6086
 NX4  C23   C   C1     0  -0.216  -4.6146  -0.7930   0.5767
 NX4  C24   C   C1     0  -0.386  -4.4749  -1.9921   1.2466
 NX4  C25   C   C      0   0.385  -3.6350  -2.9949   0.7462
 NX4  C26   C   C      0  -0.157  -2.9293  -2.7928  -0.4556
 NX4  C27   C   C1     0  -0.241  -3.1032  -1.5937  -1.1252
 NX4  O28   O   O2     0  -0.438  -3.4967  -4.1772   1.3478
 NX4  C29   C   CH3    0  -0.445  -4.2219  -4.4397   2.5352
 NX4  C30   C   C      0   0.394  -1.9638  -3.8144  -1.0561
 NX4  O31   O   OC    -1  -0.594  -1.9449  -3.8622  -2.3000
 NX4  O32   O   O      0  -0.584  -1.2666  -4.4665  -0.2635
 NX4  HN3   H   HNC1   0   0.440  -3.7299   2.7247  -0.0907
 NX4  H5    H   HCH2   0   0.306   3.1161   3.2766   0.4078
 NX4  H5A   H   HCH2   0   0.305   2.8076   2.3130   1.8635
 NX4  H7    H   H      0   0.274   4.3551   2.2977  -1.5112
 NX4  H8    H   H      0   0.292   6.0294   0.6536  -2.2377
 NX4  H11   H   H      0   0.287   3.7081   0.0483   2.0761
 NX4  H19   H   HCR5   0   0.293   1.5543   4.2609   1.8024
 NX4  H20   H   HCR5   0   0.319  -0.4963   5.7493   2.3458
 NX4  H23   H   H      0   0.287  -5.2670  -0.0334   0.9864
 NX4  H24   H   H      0   0.293  -5.0342  -2.1335   2.1604
 NX4  H27   H   H      0   0.272  -2.5845  -1.4429  -2.0611
 NX4  H29   H   HCH3   0   0.234  -3.9476  -3.7545   3.3407
 NX4  H29A  H   HCH3   0   0.233  -5.3016  -4.3871   2.3758
 NX4  H29B  H   HCH3   0   0.264  -3.9607  -5.4518   2.8329

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
 NX4  S4    C1    single    1.746  0.020  1.746
 NX4  C1    C18   aromatic  1.382  0.020  1.382
 NX4  C1    C19   aromatic  1.423  0.020  1.423
 NX4  O14   C2    double    1.216  0.020  1.216
 NX4  C2    N3    single    1.375  0.020  1.375
 NX4  C2    C18   single    1.454  0.020  1.454
 NX4  S15   N3    single    1.685  0.020  1.685
 NX4  N3    HN3   single    0.860  0.020  1.020
 NX4  S4    C5    single    1.826  0.020  1.826
 NX4  C6    C5    single    1.498  0.020  1.498
 NX4  C5    H5    single    0.970  0.020  1.090
 NX4  C5    H5A   single    0.970  0.020  1.090
 NX4  C7    C6    aromatic  1.391  0.020  1.391
 NX4  C11   C6    aromatic  1.389  0.020  1.389
 NX4  C8    C7    aromatic  1.384  0.020  1.384
 NX4  C7    H7    single    0.930  0.020  1.080
 NX4  C9    C8    aromatic  1.387  0.020  1.387
 NX4  C8    H8    single    0.930  0.020  1.080
 NX4  CL12  C9    single    1.721  0.020  1.721
 NX4  C9    C10   aromatic  1.390  0.020  1.390
 NX4  CL13  C10   single    1.722  0.020  1.722
 NX4  C10   C11   aromatic  1.386  0.020  1.386
 NX4  C11   H11   single    0.930  0.020  1.080
 NX4  O17   S15   double    1.448  0.020  1.448
 NX4  C22   S15   single    1.750  0.020  1.750
 NX4  S15   O16   double    1.452  0.020  1.452
 NX4  C18   S21   aromatic  1.727  0.020  1.727
 NX4  C19   C20   aromatic  1.361  0.020  1.361
 NX4  C19   H19   single    0.930  0.020  1.080
 NX4  S21   C20   aromatic  1.699  0.020  1.699
 NX4  C20   H20   single    0.930  0.020  1.080
 NX4  C27   C22   aromatic  1.389  0.020  1.389
 NX4  C22   C23   aromatic  1.387  0.020  1.387
 NX4  C24   C23   aromatic  1.381  0.020  1.381
 NX4  C23   H23   single    0.930  0.020  1.080
 NX4  C25   C24   aromatic  1.401  0.020  1.401
 NX4  C24   H24   single    0.930  0.020  1.080
 NX4  C26   C25   aromatic  1.408  0.020  1.408
 NX4  O28   C25   single    1.334  0.020  1.334
 NX4  C30   C26   single    1.529  0.020  1.529
 NX4  C26   C27   aromatic  1.384  0.020  1.384
 NX4  C27   H27   single    0.930  0.020  1.080
 NX4  O28   C29   single    1.416  0.020  1.416
 NX4  C29   H29   single    0.970  0.020  1.090
 NX4  C29   H29A  single    0.970  0.020  1.090
 NX4  C29   H29B  single    0.970  0.020  1.090
 NX4  O32   C30   deloc     1.241  0.020  1.241
 NX4  O31   C30   deloc     1.245  0.020  1.245

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
 NX4  C19   C1   C18   111.70  3.000
 NX4  C19   C1   S4    125.11  3.000
 NX4  C18   C1   S4    123.20  3.000
 NX4  C18   C2   O14   121.51  3.000
 NX4  C18   C2   N3    117.04  3.000
 NX4  O14   C2   N3    121.45  3.000
 NX4  HN3   N3   S15   114.27  3.000
 NX4  HN3   N3   C2    122.38  3.000
 NX4  S15   N3   C2    123.09  3.000
 NX4  C5    S4   C1    101.68  3.000
 NX4  H5A   C5   H5    108.87  3.000
 NX4  H5A   C5   C6    111.04  3.000
 NX4  H5    C5   C6    110.71  3.000
 NX4  H5A   C5   S4    109.85  3.000
 NX4  H5    C5   S4    109.87  3.000
 NX4  C6    C5   S4    106.47  3.000
 NX4  C11   C6   C7    119.11  3.000
 NX4  C11   C6   C5    120.21  3.000
 NX4  C7    C6   C5    120.66  3.000
 NX4  H7    C7   C8    119.16  3.000
 NX4  H7    C7   C6    120.19  3.000
 NX4  C8    C7   C6    120.65  3.000
 NX4  H8    C8   C9    119.72  3.000
 NX4  H8    C8   C7    120.27  3.000
 NX4  C9    C8   C7    120.01  3.000
 NX4  CL12  C9   C10   120.71  3.000
 NX4  C10   C9   C8    119.71  3.000
 NX4  CL12  C9   C8    119.57  3.000
 NX4  CL13  C10  C11   119.34  3.000
 NX4  C11   C10  C9    120.06  3.000
 NX4  CL13  C10  C9    120.59  3.000
 NX4  H11   C11  C10   119.38  3.000
 NX4  H11   C11  C6    120.17  3.000
 NX4  C10   C11  C6    120.45  3.000
 NX4  C22   S15  O17   109.86  3.000
 NX4  C22   S15  O16   109.64  3.000
 NX4  O17   S15  O16   119.82  3.000
 NX4  O16   S15  N3    102.73  3.000
 NX4  C22   S15  N3    104.74  3.000
 NX4  O17   S15  N3    108.82  3.000
 NX4  S21   C18  C2    124.36  3.000
 NX4  S21   C18  C1    111.35  3.000
 NX4  C2    C18  C1    124.29  3.000
 NX4  H19   C19  C20   122.35  3.000
 NX4  H19   C19  C1    124.99  3.000
 NX4  C20   C19  C1    112.65  3.000
 NX4  H20   C20  S21   120.15  3.000
 NX4  H20   C20  C19   127.22  3.000
 NX4  S21   C20  C19   112.63  3.000
 NX4  C20   S21  C18    91.67  3.000
 NX4  C27   C22  C23   120.73  3.000
 NX4  C23   C22  S15   118.84  3.000
 NX4  C27   C22  S15   120.42  3.000
 NX4  H23   C23  C24   119.15  3.000
 NX4  H23   C23  C22   121.74  3.000
 NX4  C24   C23  C22   119.11  3.000
 NX4  H24   C24  C25   121.25  3.000
 NX4  H24   C24  C23   118.13  3.000
 NX4  C25   C24  C23   120.61  3.000
 NX4  O28   C25  C26   117.39  3.000
 NX4  O28   C25  C24   122.40  3.000
 NX4  C26   C25  C24   120.18  3.000
 NX4  C30   C26  C27   117.92  3.000
 NX4  C27   C26  C25   118.30  3.000
 NX4  C30   C26  C25   123.77  3.000
 NX4  H27   C27  C26   118.65  3.000
 NX4  H27   C27  C22   120.31  3.000
 NX4  C26   C27  C22   121.04  3.000
 NX4  C29   O28  C25   119.30  3.000
 NX4  H29B  C29  H29A  108.80  3.000
 NX4  H29B  C29  H29   108.77  3.000
 NX4  H29A  C29  H29   108.99  3.000
 NX4  H29B  C29  O28   106.22  3.000
 NX4  H29A  C29  O28   112.02  3.000
 NX4  H29   C29  O28   111.93  3.000
 NX4  O32   C30  O31   127.56  3.000
 NX4  O31   C30  C26   115.32  3.000
 NX4  O32   C30  C26   117.07  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
 NX4  CONST_01  C20   S21  C18  C1      0.00   0.0  0
 NX4  CONST_02  S21   C20  C19  C1      0.00   0.0  0
 NX4  CONST_03  C9    C8   C7   C6      0.00   0.0  0
 NX4  CONST_04  C9    C10  C11  C6      0.00   0.0  0
 NX4  CONST_05  C10   C11  C6   C7      0.00   0.0  0
 NX4  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 NX4  CONST_07  C11   C6   C7   C8      0.00   0.0  0
 NX4  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 NX4  CONST_09  C20   C19  C1   C18     0.00   0.0  0
 NX4  CONST_10  C19   C20  S21  C18     0.00   0.0  0
 NX4  CONST_11  S21   C18  C1   C19     0.00   0.0  0
 NX4  CONST_12  C25   C26  C27  C22     0.00   0.0  0
 NX4  CONST_13  C25   C24  C23  C22     0.00   0.0  0
 NX4  CONST_14  C26   C27  C22  C23     0.00   0.0  0
 NX4  CONST_15  C26   C25  C24  C23     0.00   0.0  0
 NX4  CONST_16  C27   C22  C23  C24     0.00   0.0  0
 NX4  CONST_17  C27   C26  C25  C24     0.00   0.0  0
 NX4  CONST_18  C19   C1   C18  C2    180.00   0.0  0
 NX4  CONST_19  C20   S21  C18  C2    180.00   0.0  0
 NX4  CONST_20  S21   C18  C1   S4    180.00   0.0  0
 NX4  CONST_21  C20   C19  C1   S4    180.00   0.0  0
 NX4  CONST_22  C8    C7   C6   C5    180.00   0.0  0
 NX4  CONST_23  C10   C11  C6   C5    180.00   0.0  0
 NX4  CONST_24  CL13  C10  C11  C6    180.00   0.0  0
 NX4  CONST_25  CL12  C9   C8   C7    180.00   0.0  0
 NX4  CONST_26  CL13  C10  C9   C8    180.00   0.0  0
 NX4  CONST_27  CL12  C9   C10  C11   180.00   0.0  0
 NX4  CONST_28  C26   C27  C22  S15   180.00   0.0  0
 NX4  CONST_29  C24   C23  C22  S15   180.00   0.0  0
 NX4  CONST_30  C30   C26  C27  C22   180.00   0.0  0
 NX4  CONST_31  O28   C25  C24  C23   180.00   0.0  0
 NX4  CONST_32  C30   C26  C25  C24   180.00   0.0  0
 NX4  CONST_33  O28   C25  C26  C27   180.00   0.0  0
 NX4  CONST_34  H20   C20  C19  C1    180.00   0.0  0
 NX4  CONST_35  H8    C8   C7   C6    180.00   0.0  0
 NX4  CONST_36  H11   C11  C6   C7    180.00   0.0  0
 NX4  CONST_37  H7    C7   C8   C9    180.00   0.0  0
 NX4  CONST_38  H19   C19  C1   C18   180.00   0.0  0
 NX4  CONST_39  H24   C24  C23  C22   180.00   0.0  0
 NX4  CONST_40  H27   C27  C22  C23   180.00   0.0  0
 NX4  CONST_41  H23   C23  C24  C25   180.00   0.0  0
 NX4  CONST_42  C18   C2   N3   S15   180.00   0.0  0
 NX4  CONST_43  HN3   N3   C2   C18     0.00   0.0  0
 NX4  CONST_44  S15   N3   C2   O14     0.00   0.0  0
 NX4  Var_01    C6    C5   S4   C1   -179.88  30.0  3
 NX4  Var_02    O14   C2   C18  C1     -2.05  30.0  2
 NX4  Var_03    C27   C22  S15  N3   -104.66  30.0  2
 NX4  Var_04    C7    C6   C5   S4     87.14  30.0  2
 NX4  Var_05    C18   C1   S4   C5   -179.63  30.0  2
 NX4  Var_06    O32   C30  C26  C25   -36.88  30.0  2
 NX4  Var_07    C22   S15  N3   C2     62.98  30.0  1
 NX4  Var_08    H29   C29  O28  C25   -61.97  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
 NX4  plan-1  C1    0.020
 NX4  plan-1  C2    0.020
 NX4  plan-1  S4    0.020
 NX4  plan-1  C18   0.020
 NX4  plan-1  C19   0.020
 NX4  plan-1  C20   0.020
 NX4  plan-1  S21   0.020
 NX4  plan-1  H19   0.020
 NX4  plan-1  H20   0.020
 NX4  plan-2  C5    0.020
 NX4  plan-2  C6    0.020
 NX4  plan-2  C7    0.020
 NX4  plan-2  C8    0.020
 NX4  plan-2  C9    0.020
 NX4  plan-2  C10   0.020
 NX4  plan-2  C11   0.020
 NX4  plan-2  CL12  0.020
 NX4  plan-2  CL13  0.020
 NX4  plan-2  H7    0.020
 NX4  plan-2  H8    0.020
 NX4  plan-2  H11   0.020
 NX4  plan-3  S15   0.020
 NX4  plan-3  C22   0.020
 NX4  plan-3  C23   0.020
 NX4  plan-3  C24   0.020
 NX4  plan-3  C25   0.020
 NX4  plan-3  C26   0.020
 NX4  plan-3  C27   0.020
 NX4  plan-3  O28   0.020
 NX4  plan-3  C30   0.020
 NX4  plan-3  H23   0.020
 NX4  plan-3  H24   0.020
 NX4  plan-3  H27   0.020
 NX4  plan-4  C2    0.020
 NX4  plan-4  N3    0.020
 NX4  plan-4  O14   0.020
 NX4  plan-4  S15   0.020
 NX4  plan-4  C18   0.020
 NX4  plan-4  HN3   0.020
 NX4  plan-5  C26   0.020
 NX4  plan-5  C30   0.020
 NX4  plan-5  O31   0.020
 NX4  plan-5  O32   0.020

