# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:12:43 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
#
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
 JPC  JPC  '3-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid'  ligand  45  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JPC
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
 JPC  N1    N   NT    0  -0.562  -2.0042  -0.3605  -0.4694
 JPC  C2    C   CH1   0  -0.135  -3.4468  -0.4449  -0.1458
 JPC  C3    C   CH3   0  -0.635  -4.2489   0.6415  -0.8500
 JPC  C4    C   CH3   0  -0.666  -4.0235  -1.8397  -0.3465
 JPC  C5    C   C     0   0.552  -1.5292  -0.7239  -1.6940
 JPC  O6    O   O     0  -0.442  -2.2532  -1.0416  -2.6151
 JPC  C7    C   CR6   0   0.007  -0.0395  -0.8371  -1.8324
 JPC  C8    C   CR16  0  -0.275   0.6872  -1.5577  -0.8865
 JPC  C9    C   CR16  0  -0.189   2.0481  -1.7675  -1.0115
 JPC  C10   C   CR6   0  -0.054   2.7017  -1.2378  -2.1117
 JPC  C11   C   CR16  0  -0.154   2.0129  -0.5362  -3.0857
 JPC  C12   C   CR6   0  -0.085   0.6435  -0.3592  -2.9487
 JPC  CL13  CL  CL    0  -0.107   4.4054  -1.4623  -2.2855
 JPC  CL14  CL  CL    0  -0.098  -0.1624   0.4856  -4.2180
 JPC  C15   C   CR5   0   0.416  -1.1908   0.2525   0.4969
 JPC  C16   C   CR5   0  -0.385  -0.5025   1.4328   0.3395
 JPC  S17   S   S2    0   0.295   0.4130   1.8072   1.7463
 JPC  C18   C   CR5   0  -0.196  -0.1443   0.4026   2.5650
 JPC  C19   C   CR15  0  -0.227  -0.9978  -0.3194   1.7767
 JPC  C20   C   C     0   0.528  -0.5292   2.3524  -0.7953
 JPC  O21   O   OH1   0  -0.603   0.2572   3.4026  -0.5837
 JPC  O22   O   O     0  -0.414  -1.1910   2.1932  -1.7911
 JPC  C23   C   CR6   0   0.138   0.3112   0.0851   3.9169
 JPC  C24   C   CR16  0  -0.314  -0.4914  -0.6886   4.7587
 JPC  C25   C   CR16  0  -0.235  -0.0638  -1.0092   6.0371
 JPC  C26   C   CR16  0  -0.259   1.1662  -0.5570   6.4988
 JPC  C27   C   CR16  0  -0.236   1.9681   0.2169   5.6706
 JPC  C28   C   CR16  0  -0.316   1.5469   0.5333   4.3884
 JPC  H2    H   HCH1  0   0.262  -3.4921  -0.2379   0.9253
 JPC  H31   H   HCH3  0   0.232  -3.8682   1.6324  -0.6036
 JPC  H32   H   HCH3  0   0.236  -4.2286   0.5214  -1.9305
 JPC  H33   H   HCH3  0   0.230  -5.2880   0.5938  -0.5227
 JPC  H41   H   HCH3  0   0.233  -3.3977  -2.5969   0.1273
 JPC  H42   H   HCH3  0   0.238  -5.0045  -1.8812   0.1277
 JPC  H43   H   HCH3  0   0.240  -4.1476  -2.0957  -1.3957
 JPC  H8    H   HCR6  0   0.286   0.1803  -1.9821  -0.0309
 JPC  H9    H   HCR6  0   0.290   2.5855  -2.3330  -0.2634
 JPC  H11   H   HCR6  0   0.305   2.5289  -0.1378  -3.9480
 JPC  H19   H   HCR5  0   0.286  -1.4368  -1.2632   2.0705
 JPC  H21   H   HOH1  0   0.493   0.2147   4.0123  -1.3361
 JPC  H24   H   HCR6  0   0.262  -1.4619  -1.0291   4.4209
 JPC  H25   H   HCR6  0   0.266  -0.6968  -1.6094   6.6772
 JPC  H26   H   HCR6  0   0.264   1.4966  -0.8067   7.4984
 JPC  H27   H   HCR6  0   0.266   2.9297   0.5708   6.0177
 JPC  H28   H   HCR6  0   0.260   2.1985   1.1173   3.7493

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
 JPC  N1   C2    single    1.481  0.020  1.481
 JPC  N1   C5    single    1.363  0.020  1.363
 JPC  N1   C15   single    1.404  0.020  1.404
 JPC  C2   C3    single    1.523  0.020  1.523
 JPC  C2   C4    single    1.523  0.020  1.523
 JPC  C2   H2    single    0.970  0.020  1.090
 JPC  C3   H31   single    0.970  0.020  1.090
 JPC  C3   H32   single    0.970  0.020  1.090
 JPC  C3   H33   single    0.970  0.020  1.090
 JPC  C4   H41   single    0.970  0.020  1.090
 JPC  C4   H42   single    0.970  0.020  1.090
 JPC  C4   H43   single    0.970  0.020  1.090
 JPC  C5   O6    double    1.214  0.020  1.214
 JPC  C5   C7    single    1.500  0.020  1.500
 JPC  C7   C8    aromatic  1.394  0.020  1.394
 JPC  C7   C12   aromatic  1.393  0.020  1.393
 JPC  C8   C9    aromatic  1.383  0.020  1.383
 JPC  C8   H8    single    0.930  0.020  1.080
 JPC  C9   C10   aromatic  1.385  0.020  1.385
 JPC  C9   H9    single    0.930  0.020  1.080
 JPC  C10  C11   aromatic  1.384  0.020  1.384
 JPC  C10  CL13  single    1.727  0.020  1.727
 JPC  C11  C12   aromatic  1.388  0.020  1.388
 JPC  C11  H11   single    0.930  0.020  1.080
 JPC  C12  CL14  single    1.725  0.020  1.725
 JPC  C15  C16   aromatic  1.375  0.020  1.375
 JPC  C15  C19   aromatic  1.415  0.020  1.415
 JPC  C16  S17   aromatic  1.720  0.020  1.720
 JPC  C16  C20   single    1.461  0.020  1.461
 JPC  S17  C18   aromatic  1.719  0.020  1.719
 JPC  C18  C19   aromatic  1.368  0.020  1.368
 JPC  C18  C23   single    1.462  0.020  1.462
 JPC  C19  H19   single    0.930  0.020  1.080
 JPC  C20  O21   single    1.329  0.020  1.329
 JPC  C20  O22   double    1.206  0.020  1.206
 JPC  O21  H21   single    0.850  0.020  0.980
 JPC  C23  C24   aromatic  1.397  0.020  1.397
 JPC  C23  C28   aromatic  1.396  0.020  1.396
 JPC  C24  C25   aromatic  1.386  0.020  1.386
 JPC  C24  H24   single    0.930  0.020  1.080
 JPC  C25  C26   aromatic  1.389  0.020  1.389
 JPC  C25  H25   single    0.930  0.020  1.080
 JPC  C26  C27   aromatic  1.389  0.020  1.389
 JPC  C26  H26   single    0.930  0.020  1.080
 JPC  C27  C28   aromatic  1.386  0.020  1.386
 JPC  C27  H27   single    0.930  0.020  1.080
 JPC  C28  H28   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
 JPC  C15   N1   C5   122.21  3.000
 JPC  C15   N1   C2   116.03  3.000
 JPC  C5    N1   C2   121.38  3.000
 JPC  H2    C2   C4   106.69  3.000
 JPC  H2    C2   C3   107.25  3.000
 JPC  C4    C2   C3   113.14  3.000
 JPC  H2    C2   N1   104.13  3.000
 JPC  C4    C2   N1   113.10  3.000
 JPC  C3    C2   N1   111.80  3.000
 JPC  H33   C3   H32  108.13  3.000
 JPC  H33   C3   H31  107.75  3.000
 JPC  H32   C3   H31  108.58  3.000
 JPC  H33   C3   C2   109.38  3.000
 JPC  H32   C3   C2   111.77  3.000
 JPC  H31   C3   C2   111.11  3.000
 JPC  H43   C4   H42  107.94  3.000
 JPC  H43   C4   H41  108.74  3.000
 JPC  H42   C4   H41  107.51  3.000
 JPC  H43   C4   C2   112.72  3.000
 JPC  H42   C4   C2   108.56  3.000
 JPC  H41   C4   C2   111.18  3.000
 JPC  C7    C5   O6   120.16  3.000
 JPC  C7    C5   N1   116.69  3.000
 JPC  O6    C5   N1   122.94  3.000
 JPC  C12   C7   C8   117.75  3.000
 JPC  C12   C7   C5   122.33  3.000
 JPC  C8    C7   C5   119.61  3.000
 JPC  H8    C8   C9   118.25  3.000
 JPC  H8    C8   C7   119.71  3.000
 JPC  C9    C8   C7   122.03  3.000
 JPC  H9    C9   C10  121.02  3.000
 JPC  H9    C9   C8   120.41  3.000
 JPC  C10   C9   C8   118.57  3.000
 JPC  CL13  C10  C11  119.08  3.000
 JPC  CL13  C10  C9   119.72  3.000
 JPC  C11   C10  C9   121.20  3.000
 JPC  H11   C11  C12  120.19  3.000
 JPC  H11   C11  C10  120.71  3.000
 JPC  C12   C11  C10  119.10  3.000
 JPC  CL14  C12  C11  116.80  3.000
 JPC  CL14  C12  C7   121.92  3.000
 JPC  C11   C12  C7   121.28  3.000
 JPC  C19   C15  C16  112.47  3.000
 JPC  C19   C15  N1   121.68  3.000
 JPC  C16   C15  N1   125.86  3.000
 JPC  C20   C16  S17  120.54  3.000
 JPC  C20   C16  C15  128.32  3.000
 JPC  S17   C16  C15  111.08  3.000
 JPC  C18   S17  C16   92.24  3.000
 JPC  C23   C18  C19  127.80  3.000
 JPC  C23   C18  S17  121.14  3.000
 JPC  C19   C18  S17  111.05  3.000
 JPC  H19   C19  C18  123.87  3.000
 JPC  H19   C19  C15  122.89  3.000
 JPC  C18   C19  C15  113.14  3.000
 JPC  O22   C20  O21  124.08  3.000
 JPC  O22   C20  C16  124.63  3.000
 JPC  O21   C20  C16  111.28  3.000
 JPC  H21   O21  C20  110.34  3.000
 JPC  C28   C23  C24  118.86  3.000
 JPC  C28   C23  C18  121.22  3.000
 JPC  C24   C23  C18  119.91  3.000
 JPC  H24   C24  C25  119.46  3.000
 JPC  H24   C24  C23  120.08  3.000
 JPC  C25   C24  C23  120.45  3.000
 JPC  H25   C25  C26  120.12  3.000
 JPC  H25   C25  C24  119.58  3.000
 JPC  C26   C25  C24  120.30  3.000
 JPC  H26   C26  C27  120.22  3.000
 JPC  H26   C26  C25  120.15  3.000
 JPC  C27   C26  C25  119.63  3.000
 JPC  H27   C27  C28  119.48  3.000
 JPC  H27   C27  C26  120.29  3.000
 JPC  C28   C27  C26  120.23  3.000
 JPC  H28   C28  C27  119.07  3.000
 JPC  H28   C28  C23  120.40  3.000
 JPC  C27   C28  C23  120.53  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
 JPC  CONST_01  C10   C9   C8   C7     0.00   0.0  0
 JPC  CONST_02  C10   C11  C12  C7     0.00   0.0  0
 JPC  CONST_03  C11   C12  C7   C8     0.00   0.0  0
 JPC  CONST_04  C11   C10  C9   C8     0.00   0.0  0
 JPC  CONST_05  C12   C7   C8   C9     0.00   0.0  0
 JPC  CONST_06  C12   C11  C10  C9     0.00   0.0  0
 JPC  CONST_07  C18   S17  C16  C15    0.00   0.0  0
 JPC  CONST_08  S17   C18  C19  C15    0.00   0.0  0
 JPC  CONST_09  C23   C18  C19  C15  180.00   0.0  0
 JPC  CONST_10  C18   C19  C15  C16    0.00   0.0  0
 JPC  CONST_11  C19   C18  S17  C16    0.00   0.0  0
 JPC  CONST_12  C23   C18  S17  C16  180.00   0.0  0
 JPC  CONST_13  C19   C15  C16  S17    0.00   0.0  0
 JPC  CONST_16  C25   C24  C23  C18  180.00   0.0  0
 JPC  CONST_17  C27   C28  C23  C18  180.00   0.0  0
 JPC  CONST_20  C26   C25  C24  C23    0.00   0.0  0
 JPC  CONST_21  C26   C27  C28  C23    0.00   0.0  0
 JPC  CONST_22  C27   C28  C23  C24    0.00   0.0  0
 JPC  CONST_23  C27   C26  C25  C24    0.00   0.0  0
 JPC  CONST_24  C28   C23  C24  C25    0.00   0.0  0
 JPC  CONST_25  C28   C27  C26  C25    0.00   0.0  0
 JPC  CONST_26  S17   C16  C15  N1   180.00   0.0  0
 JPC  CONST_27  C18   C19  C15  N1   180.00   0.0  0
 JPC  CONST_28  C9    C8   C7   C5   180.00   0.0  0
 JPC  CONST_29  C11   C12  C7   C5   180.00   0.0  0
 JPC  CONST_30  CL14  C12  C7   C8   180.00   0.0  0
 JPC  CONST_31  CL13  C10  C9   C8   180.00   0.0  0
 JPC  CONST_32  CL14  C12  C11  C10  180.00   0.0  0
 JPC  CONST_33  CL13  C10  C11  C12  180.00   0.0  0
 JPC  CONST_34  C20   C16  S17  C18  180.00   0.0  0
 JPC  CONST_35  C20   C16  C15  C19  180.00   0.0  0
 JPC  CONST_36  H9    C9   C8   C7   180.00   0.0  0
 JPC  CONST_37  H11   C11  C12  C7   180.00   0.0  0
 JPC  CONST_38  H8    C8   C9   C10  180.00   0.0  0
 JPC  CONST_39  H19   C19  C15  C16  180.00   0.0  0
 JPC  CONST_40  H24   C24  C23  C18    0.00   0.0  0
 JPC  CONST_41  H28   C28  C23  C18    0.00   0.0  0
 JPC  CONST_42  H25   C25  C24  C23  180.00   0.0  0
 JPC  CONST_43  H27   C27  C28  C23  180.00   0.0  0
 JPC  CONST_44  H26   C26  C25  C24  180.00   0.0  0
 JPC  CONST_50  C7    C5   N1   C2   180.00   0.0  0
 JPC  CONST_51  C15   N1   C5   O6   180.00   0.0  0
 JPC  CONST_52  H21   O21  C20  C16  180.00   0.0  0
 JPC  CONST_53  O6    C5   N1   C2     0.00   0.0  0
 JPC  Var_01    C8    C7   C5   N1    48.75  30.0  2
 JPC  Var_02    O21   C20  C16  C15  179.25  30.0  2
 JPC  Var_03    C15   N1   C2   C3   100.29  30.0  2
 JPC  Var_04    H31   C3   C2   N1   -56.63  30.0  3
 JPC  Var_05    H41   C4   C2   N1    48.68  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
 JPC  plan-1  N1    0.020
 JPC  plan-1  C15   0.020
 JPC  plan-1  C16   0.020
 JPC  plan-1  S17   0.020
 JPC  plan-1  C18   0.020
 JPC  plan-1  C19   0.020
 JPC  plan-1  C20   0.020
 JPC  plan-1  C23   0.020
 JPC  plan-1  H19   0.020
 JPC  plan-2  C5    0.020
 JPC  plan-2  C7    0.020
 JPC  plan-2  C8    0.020
 JPC  plan-2  C9    0.020
 JPC  plan-2  C10   0.020
 JPC  plan-2  C11   0.020
 JPC  plan-2  C12   0.020
 JPC  plan-2  CL13  0.020
 JPC  plan-2  CL14  0.020
 JPC  plan-2  H8    0.020
 JPC  plan-2  H9    0.020
 JPC  plan-2  H11   0.020
 JPC  plan-3  C18   0.020
 JPC  plan-3  C23   0.020
 JPC  plan-3  C24   0.020
 JPC  plan-3  C25   0.020
 JPC  plan-3  C26   0.020
 JPC  plan-3  C27   0.020
 JPC  plan-3  C28   0.020
 JPC  plan-3  H24   0.020
 JPC  plan-3  H25   0.020
 JPC  plan-3  H26   0.020
 JPC  plan-3  H27   0.020
 JPC  plan-3  H28   0.020
 JPC  plan-4  N1    0.020
 JPC  plan-4  C2    0.020
 JPC  plan-4  C5    0.020
 JPC  plan-4  O6    0.020
 JPC  plan-4  C7    0.020
 JPC  plan-4  C15   0.020
 JPC  plan-5  C16   0.020
 JPC  plan-5  C20   0.020
 JPC  plan-5  O21   0.020
 JPC  plan-5  O22   0.020
 JPC  plan-5  H21   0.020

