# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:54:27 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
#
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
 NQJ  NQJ  'methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate'  ligand  56  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NQJ
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
 NQJ  C1   C   CH3   0  -0.425   7.1762  -1.5439  -1.7780
 NQJ  C2   C   C     0   0.608   4.9931  -1.1281  -1.0018
 NQJ  C3   C   CH1   0  -0.202   4.1766  -0.2700  -0.0417
 NQJ  C5   C   CR6   0   0.155   3.4940   2.0657   0.5847
 NQJ  C6   C   CR16  0  -0.299   3.9260   2.2441   1.8976
 NQJ  C7   C   CR16  0  -0.239   3.1806   2.9968   2.7929
 NQJ  C8   C   CR16  0  -0.269   1.9914   3.5895   2.3847
 NQJ  C9   C   CR16  0  -0.236   1.5561   3.4219   1.0783
 NQJ  C10  C   CR16  0  -0.326   2.3019   2.6611   0.1866
 NQJ  C14  C   CR5   0   0.270  -1.1677  -2.9423   1.1240
 NQJ  C16  C   CR5   0  -0.542  -1.3836  -2.4591  -0.1431
 NQJ  C17  C   CR6   0   0.415  -3.3003  -0.0051  -0.1294
 NQJ  C18  C   CR16  0  -0.313  -2.6811   0.7614  -1.1079
 NQJ  C19  C   CR6   0  -0.170  -2.1543   2.0077  -0.7984
 NQJ  C20  C   CR16  0  -0.303  -2.2713   2.5240   0.4818
 NQJ  C21  C   CR16  0  -0.193  -2.9141   1.7819   1.4590
 NQJ  F3   F   F     0  -0.306  -2.2464   2.9227  -2.9613
 NQJ  C23  C   CT    0   1.062  -1.4628   2.7673  -1.8883
 NQJ  F1   F   F     0  -0.300  -1.0776   3.9847  -1.4988
 NQJ  F2   F   F     0  -0.312  -0.3637   2.1220  -2.3075
 NQJ  C22  C   CR6   0  -0.094  -3.4117   0.5279   1.1586
 NQJ  CL   CL  CL    0  -0.081  -4.2029  -0.3761   2.3971
 NQJ  N2   N   NC1   0  -0.825  -3.8128  -1.2755  -0.4303
 NQJ  S2   S   S     0   1.379  -2.8504  -2.4628  -1.0924
 NQJ  O4   O   OS    0  -0.627  -2.4462  -2.0355  -2.4180
 NQJ  O5   O   OS    0  -0.621  -3.5938  -3.6906  -0.9093
 NQJ  C15  C   CH3   0  -0.747  -2.1595  -3.6193   2.0106
 NQJ  C13  C   CR15  0  -0.200   0.1695  -2.6893   1.5166
 NQJ  S1   S   S2    0   0.343  -0.0061  -1.7107  -0.8387
 NQJ  C12  C   CR5   0  -0.308   0.9048  -2.0243   0.5764
 NQJ  O3   O   O     0  -0.458   3.0054  -2.2068   1.5996
 NQJ  N1   N   NH1   0  -0.649   2.8005  -0.6829  -0.0565
 NQJ  O2   O   O     0  -0.430   4.5296  -1.9723  -1.7211
 NQJ  O1   O   O2    0  -0.451   6.2759  -0.8232  -0.9324
 NQJ  C4   C   CH2   0  -0.558   4.2952   1.2260  -0.3715
 NQJ  H1   H   HCH3  0   0.256   8.1674  -1.1662  -1.5474
 NQJ  H2   H   HCH3  0   0.243   7.1381  -2.6133  -1.5753
 NQJ  H3   H   HCH3  0   0.244   6.9565  -1.3663  -2.8301
 NQJ  H4   H   HCH1  0   0.309   4.5713  -0.4379   0.9634
 NQJ  H5   H   HCR6  0   0.253   4.8571   1.7935   2.2220
 NQJ  H6   H   HCR6  0   0.257   3.5302   3.1268   3.8090
 NQJ  H7   H   HCR6  0   0.257   1.4121   4.1832   3.0796
 NQJ  H8   H   HCR6  0   0.245   0.6380   3.8910   0.7505
 NQJ  H9   H   HCR6  0   0.242   1.9595   2.5406  -0.8345
 NQJ  H10  H   HCR6  0   0.311  -2.6291   0.3809  -2.1182
 NQJ  H11  H   HCR6  0   0.289  -1.8848   3.4989   0.7400
 NQJ  H12  H   HCR6  0   0.301  -3.0187   2.1785   2.4588
 NQJ  H13  H   HNC1  0   0.422  -4.4956  -1.6529   0.2179
 NQJ  H14  H   HCH3  0   0.259  -2.7190  -2.8829   2.5890
 NQJ  H15  H   HCH3  0   0.266  -2.8756  -4.2175   1.4541
 NQJ  H16  H   HCH3  0   0.270  -1.6493  -4.2686   2.7192
 NQJ  H17  H   HCR5  0   0.288   0.5700  -2.9926   2.4736
 NQJ  H18  H   HNH1  0   0.399   2.1979  -0.2546  -0.7422
 NQJ  H19  H   HCH2  0   0.288   5.3475   1.5086  -0.3267
 NQJ  H20  H   HCH2  0   0.276   3.9638   1.4035  -1.3980
 NQJ  C11  C   C     0   0.575   2.3326  -1.6536   0.7469

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
 NQJ  C1   O1   single    1.430  0.020  1.430
 NQJ  O5   S2   double    1.447  0.020  1.447
 NQJ  O2   C2   double    1.202  0.020  1.202
 NQJ  O4   S2   double    1.450  0.020  1.450
 NQJ  S2   C16  single    1.747  0.020  1.747
 NQJ  S2   N2   single    1.666  0.020  1.666
 NQJ  O1   C2   single    1.320  0.020  1.320
 NQJ  S1   C16  aromatic  1.715  0.020  1.715
 NQJ  S1   C12  aromatic  1.712  0.020  1.712
 NQJ  C2   C3   single    1.525  0.020  1.525
 NQJ  C16  C14  aromatic  1.373  0.020  1.373
 NQJ  O3   C11  double    1.219  0.020  1.219
 NQJ  C12  C11  single    1.485  0.020  1.485
 NQJ  C12  C13  aromatic  1.366  0.020  1.366
 NQJ  C11  N1   single    1.344  0.020  1.344
 NQJ  C14  C13  aromatic  1.416  0.020  1.416
 NQJ  C14  C15  single    1.493  0.020  1.493
 NQJ  N1   C3   single    1.437  0.020  1.437
 NQJ  N2   C17  single    1.402  0.020  1.402
 NQJ  C3   C4   single    1.537  0.020  1.537
 NQJ  F1   C23  single    1.335  0.020  1.335
 NQJ  C10  C9   aromatic  1.389  0.020  1.389
 NQJ  C10  C5   aromatic  1.391  0.020  1.391
 NQJ  C4   C5   single    1.504  0.020  1.504
 NQJ  C18  C17  aromatic  1.389  0.020  1.389
 NQJ  C18  C19  aromatic  1.388  0.020  1.388
 NQJ  C9   C8   aromatic  1.387  0.020  1.387
 NQJ  C17  C22  aromatic  1.398  0.020  1.398
 NQJ  C5   C6   aromatic  1.394  0.020  1.394
 NQJ  C23  C19  single    1.498  0.020  1.498
 NQJ  C23  F3   single    1.338  0.020  1.338
 NQJ  C23  F2   single    1.342  0.020  1.342
 NQJ  C8   C7   aromatic  1.390  0.020  1.390
 NQJ  C19  C20  aromatic  1.385  0.020  1.385
 NQJ  C6   C7   aromatic  1.387  0.020  1.387
 NQJ  C22  CL   single    1.725  0.020  1.725
 NQJ  C22  C21  aromatic  1.382  0.020  1.382
 NQJ  C20  C21  aromatic  1.385  0.020  1.385
 NQJ  C1   H1   single    0.970  0.020  1.090
 NQJ  C1   H2   single    0.970  0.020  1.090
 NQJ  C1   H3   single    0.970  0.020  1.090
 NQJ  C3   H4   single    0.970  0.020  1.090
 NQJ  C6   H5   single    0.930  0.020  1.080
 NQJ  C7   H6   single    0.930  0.020  1.080
 NQJ  C8   H7   single    0.930  0.020  1.080
 NQJ  C9   H8   single    0.930  0.020  1.080
 NQJ  C10  H9   single    0.930  0.020  1.080
 NQJ  C18  H10  single    0.930  0.020  1.080
 NQJ  C20  H11  single    0.930  0.020  1.080
 NQJ  C21  H12  single    0.930  0.020  1.080
 NQJ  N2   H13  single    0.890  0.020  1.040
 NQJ  C15  H14  single    0.970  0.020  1.090
 NQJ  C15  H15  single    0.970  0.020  1.090
 NQJ  C15  H16  single    0.970  0.020  1.090
 NQJ  C13  H17  single    0.930  0.020  1.080
 NQJ  N1   H18  single    0.860  0.020  1.020
 NQJ  C4   H19  single    0.970  0.020  1.090
 NQJ  C4   H20  single    0.970  0.020  1.090

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
 NQJ  H3   C1   H2   109.44  3.000
 NQJ  H3   C1   H1   109.43  3.000
 NQJ  H2   C1   H1   109.51  3.000
 NQJ  H3   C1   O1   111.22  3.000
 NQJ  H2   C1   O1   111.27  3.000
 NQJ  H1   C1   O1   105.89  3.000
 NQJ  O1   C2   O2   124.63  3.000
 NQJ  O1   C2   C3   110.93  3.000
 NQJ  O2   C2   C3   124.44  3.000
 NQJ  H4   C3   C4   108.61  3.000
 NQJ  H4   C3   N1   108.13  3.000
 NQJ  C4   C3   N1   110.58  3.000
 NQJ  H4   C3   C2   107.42  3.000
 NQJ  C4   C3   C2   111.81  3.000
 NQJ  N1   C3   C2   110.16  3.000
 NQJ  C4   C5   C10  120.92  3.000
 NQJ  C4   C5   C6   120.35  3.000
 NQJ  C10  C5   C6   118.72  3.000
 NQJ  H5   C6   C7   119.61  3.000
 NQJ  H5   C6   C5   119.66  3.000
 NQJ  C7   C6   C5   120.73  3.000
 NQJ  H6   C7   C8   120.06  3.000
 NQJ  H6   C7   C6   119.83  3.000
 NQJ  C8   C7   C6   120.11  3.000
 NQJ  H7   C8   C9   120.20  3.000
 NQJ  H7   C8   C7   120.22  3.000
 NQJ  C9   C8   C7   119.58  3.000
 NQJ  H8   C9   C10  119.90  3.000
 NQJ  H8   C9   C8   119.95  3.000
 NQJ  C10  C9   C8   120.14  3.000
 NQJ  H9   C10  C9   119.74  3.000
 NQJ  H9   C10  C5   119.53  3.000
 NQJ  C9   C10  C5   120.72  3.000
 NQJ  C13  C14  C15  122.93  3.000
 NQJ  C15  C14  C16  127.10  3.000
 NQJ  C13  C14  C16  109.96  3.000
 NQJ  S1   C16  S2   117.06  3.000
 NQJ  S1   C16  C14  113.67  3.000
 NQJ  S2   C16  C14  129.24  3.000
 NQJ  N2   C17  C22  120.92  3.000
 NQJ  C22  C17  C18  118.30  3.000
 NQJ  N2   C17  C18  120.78  3.000
 NQJ  H10  C18  C19  120.42  3.000
 NQJ  H10  C18  C17  119.06  3.000
 NQJ  C19  C18  C17  120.52  3.000
 NQJ  C23  C19  C20  121.50  3.000
 NQJ  C20  C19  C18  120.57  3.000
 NQJ  C23  C19  C18  117.93  3.000
 NQJ  H11  C20  C21  118.75  3.000
 NQJ  H11  C20  C19  121.81  3.000
 NQJ  C21  C20  C19  119.43  3.000
 NQJ  H12  C21  C22  119.94  3.000
 NQJ  H12  C21  C20  120.07  3.000
 NQJ  C22  C21  C20  119.99  3.000
 NQJ  F2   C23  F1   107.06  3.000
 NQJ  F2   C23  F3   106.56  3.000
 NQJ  F1   C23  F3   107.29  3.000
 NQJ  F2   C23  C19  111.20  3.000
 NQJ  F3   C23  C19  111.85  3.000
 NQJ  F1   C23  C19  112.55  3.000
 NQJ  CL   C22  C21  118.98  3.000
 NQJ  C21  C22  C17  121.15  3.000
 NQJ  CL   C22  C17  119.86  3.000
 NQJ  H13  N2   S2   112.19  3.000
 NQJ  H13  N2   C17  116.48  3.000
 NQJ  S2   N2   C17  121.32  3.000
 NQJ  O5   S2   O4   120.59  3.000
 NQJ  O4   S2   N2   108.32  3.000
 NQJ  O5   S2   N2   104.94  3.000
 NQJ  N2   S2   C16  105.52  3.000
 NQJ  O4   S2   C16  105.19  3.000
 NQJ  O5   S2   C16  111.37  3.000
 NQJ  H16  C15  H15  108.31  3.000
 NQJ  H16  C15  H14  107.34  3.000
 NQJ  H15  C15  H14  107.77  3.000
 NQJ  H16  C15  C14  110.24  3.000
 NQJ  H15  C15  C14  112.55  3.000
 NQJ  H14  C15  C14  110.46  3.000
 NQJ  H17  C13  C12  123.12  3.000
 NQJ  H17  C13  C14  123.03  3.000
 NQJ  C12  C13  C14  113.84  3.000
 NQJ  C12  S1   C16   90.70  3.000
 NQJ  S1   C12  C13  111.82  3.000
 NQJ  C13  C12  C11  124.05  3.000
 NQJ  S1   C12  C11  124.11  3.000
 NQJ  H18  N1   C11  120.34  3.000
 NQJ  H18  N1   C3   117.22  3.000
 NQJ  C11  N1   C3   122.33  3.000
 NQJ  C2   O1   C1   117.65  3.000
 NQJ  H20  C4   H19  106.80  3.000
 NQJ  H20  C4   C5   110.18  3.000
 NQJ  H19  C4   C5   110.08  3.000
 NQJ  H20  C4   C3   109.64  3.000
 NQJ  H19  C4   C3   108.54  3.000
 NQJ  C5   C4   C3   111.47  3.000
 NQJ  N1   C11  O3   123.62  3.000
 NQJ  N1   C11  C12  116.51  3.000
 NQJ  O3   C11  C12  119.86  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
 NQJ  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 NQJ  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 NQJ  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 NQJ  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 NQJ  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 NQJ  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 NQJ  CONST_07  C12  S1   C16  C14     0.00   0.0  0
 NQJ  CONST_08  S1   C12  C13  C14     0.00   0.0  0
 NQJ  CONST_09  C13  C12  S1   C16     0.00   0.0  0
 NQJ  CONST_10  C12  C13  C14  C16     0.00   0.0  0
 NQJ  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 NQJ  CONST_12  C20  C21  C22  C17     0.00   0.0  0
 NQJ  CONST_13  C21  C22  C17  C18     0.00   0.0  0
 NQJ  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 NQJ  CONST_15  C22  C17  C18  C19     0.00   0.0  0
 NQJ  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 NQJ  CONST_17  S1   C16  C14  C13     0.00   0.0  0
 NQJ  CONST_18  C4   C5   C6   C7    180.00   0.0  0
 NQJ  CONST_19  C4   C5   C10  C9    180.00   0.0  0
 NQJ  CONST_20  C16  S1   C12  C11   180.00   0.0  0
 NQJ  CONST_21  C14  C13  C12  C11   180.00   0.0  0
 NQJ  CONST_22  C23  C19  C18  C17   180.00   0.0  0
 NQJ  CONST_23  CL   C22  C17  C18   180.00   0.0  0
 NQJ  CONST_24  N2   C17  C18  C19   180.00   0.0  0
 NQJ  CONST_25  CL   C22  C21  C20   180.00   0.0  0
 NQJ  CONST_26  N2   C17  C22  C21   180.00   0.0  0
 NQJ  CONST_27  C23  C19  C20  C21   180.00   0.0  0
 NQJ  CONST_28  C12  S1   C16  S2    180.00   0.0  0
 NQJ  CONST_29  C13  C14  C16  S2    180.00   0.0  0
 NQJ  CONST_30  S1   C16  C14  C15   180.00   0.0  0
 NQJ  CONST_31  C12  C13  C14  C15   180.00   0.0  0
 NQJ  CONST_32  H8   C9   C10  C5    180.00   0.0  0
 NQJ  CONST_33  H6   C7   C6   C5    180.00   0.0  0
 NQJ  CONST_34  H9   C10  C5   C6    180.00   0.0  0
 NQJ  CONST_35  H7   C8   C7   C6    180.00   0.0  0
 NQJ  CONST_36  H5   C6   C7   C8    180.00   0.0  0
 NQJ  CONST_37  H17  C13  C14  C16   180.00   0.0  0
 NQJ  CONST_38  H12  C21  C22  C17   180.00   0.0  0
 NQJ  CONST_39  H11  C20  C19  C18   180.00   0.0  0
 NQJ  CONST_40  H10  C18  C19  C20   180.00   0.0  0
 NQJ  CONST_44  C12  C11  N1   C3    180.00   0.0  0
 NQJ  CONST_45  H18  N1   C11  C12     0.00   0.0  0
 NQJ  CONST_46  O3   C11  N1   C3      0.00   0.0  0
 NQJ  Var_01    C10  C5   C4   C3   -106.29  30.0  2
 NQJ  Var_02    O5   S2   C16  C14   -38.43  30.0  2
 NQJ  Var_03    C17  N2   S2   C16    46.71  30.0  3
 NQJ  Var_04    F1   C23  C19  C18   175.80  30.0  3
 NQJ  Var_05    O3   C11  C12  C13    17.88  30.0  2
 NQJ  Var_06    H14  C15  C14  C16   -86.95  30.0  2
 NQJ  Var_07    O2   C2   O1   C1      0.34  30.0  3
 NQJ  Var_08    H1   C1   O1   C2   -178.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NQJ  chir_01  C3  C2  N1  C4  positiv

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
 NQJ  plan-1  C14  0.020
 NQJ  plan-1  C16  0.020
 NQJ  plan-1  S2   0.020
 NQJ  plan-1  C15  0.020
 NQJ  plan-1  C13  0.020
 NQJ  plan-1  S1   0.020
 NQJ  plan-1  C12  0.020
 NQJ  plan-1  H17  0.020
 NQJ  plan-1  C11  0.020
 NQJ  plan-2  C5   0.020
 NQJ  plan-2  C6   0.020
 NQJ  plan-2  C7   0.020
 NQJ  plan-2  C8   0.020
 NQJ  plan-2  C9   0.020
 NQJ  plan-2  C10  0.020
 NQJ  plan-2  C4   0.020
 NQJ  plan-2  H5   0.020
 NQJ  plan-2  H6   0.020
 NQJ  plan-2  H7   0.020
 NQJ  plan-2  H8   0.020
 NQJ  plan-2  H9   0.020
 NQJ  plan-3  C17  0.020
 NQJ  plan-3  C18  0.020
 NQJ  plan-3  C19  0.020
 NQJ  plan-3  C20  0.020
 NQJ  plan-3  C21  0.020
 NQJ  plan-3  C23  0.020
 NQJ  plan-3  C22  0.020
 NQJ  plan-3  CL   0.020
 NQJ  plan-3  N2   0.020
 NQJ  plan-3  H10  0.020
 NQJ  plan-3  H11  0.020
 NQJ  plan-3  H12  0.020
 NQJ  plan-4  C3   0.020
 NQJ  plan-4  C12  0.020
 NQJ  plan-4  O3   0.020
 NQJ  plan-4  N1   0.020
 NQJ  plan-4  H18  0.020
 NQJ  plan-4  C11  0.020
 NQJ  plan-5  C17  0.020
 NQJ  plan-5  N2   0.020
 NQJ  plan-5  S2   0.020
 NQJ  plan-5  H13  0.020
 NQJ  plan-6  C2   0.020
 NQJ  plan-6  C3   0.020
 NQJ  plan-6  O2   0.020
 NQJ  plan-6  O1   0.020

