# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:13:44 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C(=O)c1ccc(C)cc1)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
 IPC  IPC  '3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid'  ligand  47  27  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IPC
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
 IPC  N1    N  NT     0  -0.557   1.6666   0.5138  -1.1581
 IPC  C2    C  CH1    0  -0.120   3.1348   0.5709  -1.0318
 IPC  C3    C  CH3    0  -0.637   3.8210  -0.5928  -1.7361
 IPC  C4    C  CH3    0  -0.669   3.7145   1.9258  -1.4162
 IPC  C5    C  C      0   0.539   1.0463   0.7753  -2.3398
 IPC  O6    O  O      0  -0.481   1.6554   1.0032  -3.3723
 IPC  C7    C  CR6    0  -0.058  -0.4431   0.9067  -2.3167
 IPC  C8    C  CR16   0  -0.239  -1.0986   1.6436  -1.3373
 IPC  C9    C  CR16   0  -0.297  -2.4691   1.8497  -1.4102
 IPC  C10   C  CR6    0   0.094  -3.2210   1.3181  -2.4538
 IPC  C11   C  CR16   0  -0.295  -2.5526   0.5869  -3.4366
 IPC  C12   C  CR16   0  -0.246  -1.1833   0.3933  -3.3774
 IPC  C13   C  CH3    0  -0.724  -4.7075   1.5099  -2.5207
 IPC  C14   C  CR5    0   0.385   0.9885  -0.1593  -0.1229
 IPC  C15   C  CR5    0  -0.388   0.3298  -1.3528  -0.2535
 IPC  S16   S  S2     0   0.218  -0.3868  -1.8151   1.2370
 IPC  C17   C  CR5    0  -0.210   0.2215  -0.4231   2.0572
 IPC  C18   C  CR15   0  -0.243   0.9332   0.3647   1.1972
 IPC  C19   C  C      0   0.423   0.1551  -2.2976  -1.4105
 IPC  O20   O  OC    -1  -0.597  -0.5665  -3.2853  -1.1655
 IPC  O21   O  O      0  -0.556   0.7443  -2.0239  -2.4684
 IPC  C22   C  CR6    0   0.142  -0.0449  -0.1893   3.4753
 IPC  C23   C  CR16   0  -0.326   0.8124   0.6191   4.2275
 IPC  C24   C  CR16   0  -0.234   0.5650   0.8565   5.5701
 IPC  C25   C  CR16   0  -0.268  -0.5364   0.2826   6.1932
 IPC  C26   C  CR16   0  -0.237  -1.3908  -0.5281   5.4578
 IPC  C27   C  CR16   0  -0.323  -1.1513  -0.7581   4.1116
 IPC  H2    H  HCH1   0   0.248   3.3157   0.4519   0.0387
 IPC  H31   H  HCH3   0   0.233   3.4049  -1.5450  -1.4093
 IPC  H32   H  HCH3   0   0.228   3.7122  -0.5265  -2.8165
 IPC  H33   H  HCH3   0   0.220   4.8859  -0.5877  -1.4992
 IPC  H41   H  HCH3   0   0.229   3.1699   2.7357  -0.9292
 IPC  H42   H  HCH3   0   0.231   4.7508   1.9756  -1.0796
 IPC  H43   H  HCH3   0   0.235   3.7039   2.0973  -2.4896
 IPC  H8    H  HCR6   0   0.253  -0.5438   2.0767  -0.5152
 IPC  H9    H  HCR6   0   0.246  -2.9589   2.4352  -0.6412
 IPC  H11   H  HCR6   0   0.245  -3.1127   0.1671  -4.2641
 IPC  H12   H  HCR6   0   0.246  -0.6861  -0.1727  -4.1531
 IPC  H131  H  HCH3   0   0.249  -5.2328   0.5923  -2.2477
 IPC  H132  H  HCH3   0   0.243  -5.0424   2.2930  -1.8418
 IPC  H133  H  HCH3   0   0.245  -5.0308   1.7751  -3.5277
 IPC  H18   H  HCR5   0   0.268   1.3765   1.3124   1.4747
 IPC  H23   H  HCR6   0   0.255   1.6889   1.0526   3.7629
 IPC  H24   H  HCR6   0   0.260   1.2413   1.4852   6.1346
 IPC  H25   H  HCR6   0   0.259  -0.7257   0.4644   7.2429
 IPC  H26   H  HCR6   0   0.260  -2.2535  -0.9789   5.9306
 IPC  H27   H  HCR6   0   0.253  -1.8441  -1.3742   3.5508

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
 IPC  N1   C2    single    1.475  0.020  1.475
 IPC  N1   C5    single    1.360  0.020  1.360
 IPC  N1   C14   single    1.409  0.020  1.409
 IPC  C2   C3    single    1.524  0.020  1.524
 IPC  C2   C4    single    1.523  0.020  1.523
 IPC  C2   H2    single    0.970  0.020  1.090
 IPC  C3   H31   single    0.970  0.020  1.090
 IPC  C3   H32   single    0.970  0.020  1.090
 IPC  C3   H33   single    0.970  0.020  1.090
 IPC  C4   H41   single    0.970  0.020  1.090
 IPC  C4   H42   single    0.970  0.020  1.090
 IPC  C4   H43   single    0.970  0.020  1.090
 IPC  C5   O6    double    1.220  0.020  1.220
 IPC  C5   C7    single    1.495  0.020  1.495
 IPC  C7   C8    aromatic  1.390  0.020  1.390
 IPC  C7   C12   aromatic  1.392  0.020  1.392
 IPC  C8   C9    aromatic  1.388  0.020  1.388
 IPC  C8   H8    single    0.930  0.020  1.080
 IPC  C9   C10   aromatic  1.392  0.020  1.392
 IPC  C9   H9    single    0.930  0.020  1.080
 IPC  C10  C11   aromatic  1.395  0.020  1.395
 IPC  C10  C13   single    1.500  0.020  1.500
 IPC  C11  C12   aromatic  1.384  0.020  1.384
 IPC  C11  H11   single    0.930  0.020  1.080
 IPC  C12  H12   single    0.930  0.020  1.080
 IPC  C13  H131  single    0.970  0.020  1.090
 IPC  C13  H132  single    0.970  0.020  1.090
 IPC  C13  H133  single    0.970  0.020  1.090
 IPC  C14  C15   aromatic  1.369  0.020  1.369
 IPC  C14  C18   aromatic  1.421  0.020  1.421
 IPC  C15  S16   aromatic  1.717  0.020  1.717
 IPC  C15  C19   single    1.504  0.020  1.504
 IPC  S16  C17   aromatic  1.726  0.020  1.726
 IPC  C17  C18   aromatic  1.366  0.020  1.366
 IPC  C17  C22   single    1.462  0.020  1.462
 IPC  C18  H18   single    0.930  0.020  1.080
 IPC  C19  O20   deloc     1.248  0.020  1.248
 IPC  C19  O21   deloc     1.241  0.020  1.241
 IPC  C22  C23   aromatic  1.398  0.020  1.398
 IPC  C22  C27   aromatic  1.397  0.020  1.397
 IPC  C23  C24   aromatic  1.386  0.020  1.386
 IPC  C23  H23   single    0.930  0.020  1.080
 IPC  C24  C25   aromatic  1.390  0.020  1.390
 IPC  C24  H24   single    0.930  0.020  1.080
 IPC  C25  C26   aromatic  1.389  0.020  1.389
 IPC  C25  H25   single    0.930  0.020  1.080
 IPC  C26  C27   aromatic  1.387  0.020  1.387
 IPC  C26  H26   single    0.930  0.020  1.080
 IPC  C27  H27   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
 IPC  C14   N1   C5    120.72  3.000
 IPC  C14   N1   C2    115.77  3.000
 IPC  C5    N1   C2    121.41  3.000
 IPC  H2    C2   C4    106.33  3.000
 IPC  H2    C2   C3    107.17  3.000
 IPC  C4    C2   C3    113.04  3.000
 IPC  H2    C2   N1    104.16  3.000
 IPC  C4    C2   N1    113.06  3.000
 IPC  C3    C2   N1    112.29  3.000
 IPC  H33   C3   H32   108.24  3.000
 IPC  H33   C3   H31   108.17  3.000
 IPC  H32   C3   H31   108.24  3.000
 IPC  H33   C3   C2    109.62  3.000
 IPC  H32   C3   C2    111.56  3.000
 IPC  H31   C3   C2    110.91  3.000
 IPC  H43   C4   H42   107.87  3.000
 IPC  H43   C4   H41   108.60  3.000
 IPC  H42   C4   H41   107.62  3.000
 IPC  H43   C4   C2    112.69  3.000
 IPC  H42   C4   C2    108.93  3.000
 IPC  H41   C4   C2    110.97  3.000
 IPC  C7    C5   O6    119.59  3.000
 IPC  C7    C5   N1    117.24  3.000
 IPC  O6    C5   N1    122.92  3.000
 IPC  C12   C7   C8    118.80  3.000
 IPC  C12   C7   C5    119.05  3.000
 IPC  C8    C7   C5    121.82  3.000
 IPC  H8    C8   C9    119.13  3.000
 IPC  H8    C8   C7    120.38  3.000
 IPC  C9    C8   C7    120.49  3.000
 IPC  H9    C9   C10   119.62  3.000
 IPC  H9    C9   C8    119.30  3.000
 IPC  C10   C9   C8    121.08  3.000
 IPC  C13   C10  C11   120.67  3.000
 IPC  C13   C10  C9    121.33  3.000
 IPC  C11   C10  C9    118.00  3.000
 IPC  H11   C11  C12   119.32  3.000
 IPC  H11   C11  C10   119.55  3.000
 IPC  C12   C11  C10   121.13  3.000
 IPC  H12   C12  C11   119.83  3.000
 IPC  H12   C12  C7    119.69  3.000
 IPC  C11   C12  C7    120.48  3.000
 IPC  H133  C13  H132  108.04  3.000
 IPC  H133  C13  H131  107.02  3.000
 IPC  H132  C13  H131  107.48  3.000
 IPC  H133  C13  C10   111.47  3.000
 IPC  H132  C13  C10   111.64  3.000
 IPC  H131  C13  C10   110.98  3.000
 IPC  C18   C14  C15   113.03  3.000
 IPC  C18   C14  N1    121.67  3.000
 IPC  C15   C14  N1    125.30  3.000
 IPC  C19   C15  S16   116.75  3.000
 IPC  C19   C15  C14   132.59  3.000
 IPC  S16   C15  C14   110.64  3.000
 IPC  C17   S16  C15    92.76  3.000
 IPC  C22   C17  C18   127.84  3.000
 IPC  C22   C17  S16   121.71  3.000
 IPC  C18   C17  S16   110.45  3.000
 IPC  H18   C18  C17   123.84  3.000
 IPC  H18   C18  C14   123.02  3.000
 IPC  C17   C18  C14   113.10  3.000
 IPC  O21   C19  O20   128.05  3.000
 IPC  O21   C19  C15   117.51  3.000
 IPC  O20   C19  C15   114.43  3.000
 IPC  C27   C22  C23   118.42  3.000
 IPC  C27   C22  C17   121.40  3.000
 IPC  C23   C22  C17   120.18  3.000
 IPC  H23   C23  C24   119.45  3.000
 IPC  H23   C23  C22   119.81  3.000
 IPC  C24   C23  C22   120.73  3.000
 IPC  H24   C24  C25   120.09  3.000
 IPC  H24   C24  C23   119.56  3.000
 IPC  C25   C24  C23   120.34  3.000
 IPC  H25   C25  C26   120.28  3.000
 IPC  H25   C25  C24   120.29  3.000
 IPC  C26   C25  C24   119.44  3.000
 IPC  H26   C26  C27   119.53  3.000
 IPC  H26   C26  C25   120.16  3.000
 IPC  C27   C26  C25   120.31  3.000
 IPC  H27   C27  C26   119.10  3.000
 IPC  H27   C27  C22   120.13  3.000
 IPC  C26   C27  C22   120.76  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
 IPC  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 IPC  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 IPC  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 IPC  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 IPC  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 IPC  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 IPC  CONST_07  C17   S16  C15  C14     0.00   0.0  0
 IPC  CONST_08  S16   C17  C18  C14     0.00   0.0  0
 IPC  CONST_09  C22   C17  C18  C14   180.00   0.0  0
 IPC  CONST_10  C17   C18  C14  C15     0.00   0.0  0
 IPC  CONST_11  C18   C17  S16  C15     0.00   0.0  0
 IPC  CONST_12  C22   C17  S16  C15   180.00   0.0  0
 IPC  CONST_13  C18   C14  C15  S16     0.00   0.0  0
 IPC  CONST_16  C24   C23  C22  C17   180.00   0.0  0
 IPC  CONST_17  C26   C27  C22  C17   180.00   0.0  0
 IPC  CONST_20  C25   C24  C23  C22     0.00   0.0  0
 IPC  CONST_21  C25   C26  C27  C22     0.00   0.0  0
 IPC  CONST_22  C26   C27  C22  C23     0.00   0.0  0
 IPC  CONST_23  C26   C25  C24  C23     0.00   0.0  0
 IPC  CONST_24  C27   C22  C23  C24     0.00   0.0  0
 IPC  CONST_25  C27   C26  C25  C24     0.00   0.0  0
 IPC  CONST_26  S16   C15  C14  N1    180.00   0.0  0
 IPC  CONST_27  C17   C18  C14  N1    180.00   0.0  0
 IPC  CONST_28  C9    C8   C7   C5    180.00   0.0  0
 IPC  CONST_29  C11   C12  C7   C5    180.00   0.0  0
 IPC  CONST_30  C13   C10  C9   C8    180.00   0.0  0
 IPC  CONST_31  C13   C10  C11  C12   180.00   0.0  0
 IPC  CONST_32  C19   C15  S16  C17   180.00   0.0  0
 IPC  CONST_33  C19   C15  C14  C18   180.00   0.0  0
 IPC  CONST_34  H9    C9   C8   C7    180.00   0.0  0
 IPC  CONST_35  H11   C11  C12  C7    180.00   0.0  0
 IPC  CONST_36  H12   C12  C7   C8    180.00   0.0  0
 IPC  CONST_37  H8    C8   C9   C10   180.00   0.0  0
 IPC  CONST_38  H18   C18  C14  C15   180.00   0.0  0
 IPC  CONST_39  H23   C23  C22  C17     0.00   0.0  0
 IPC  CONST_40  H27   C27  C22  C17     0.00   0.0  0
 IPC  CONST_41  H24   C24  C23  C22   180.00   0.0  0
 IPC  CONST_42  H26   C26  C27  C22   180.00   0.0  0
 IPC  CONST_43  H25   C25  C24  C23   180.00   0.0  0
 IPC  CONST_49  C7    C5   N1   C2    180.00   0.0  0
 IPC  CONST_51  O6    C5   N1   C2      0.00   0.0  0
 IPC  Var_01    C8    C7   C5   N1     44.75  30.0  2
 IPC  Var_02    O20   C19  C15  C14  -177.48  30.0  2
 IPC  Var_03    H131  C13  C10  C9   -105.06  30.0  2
 IPC  Var_04    C14   N1   C2   C3     91.83  30.0  2
 IPC  Var_05    H31   C3   C2   N1    -52.70  30.0  3
 IPC  Var_06    H41   C4   C2   N1     48.41  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
 IPC  plan-1  N1   0.020
 IPC  plan-1  C14  0.020
 IPC  plan-1  C15  0.020
 IPC  plan-1  S16  0.020
 IPC  plan-1  C17  0.020
 IPC  plan-1  C18  0.020
 IPC  plan-1  C19  0.020
 IPC  plan-1  C22  0.020
 IPC  plan-1  H18  0.020
 IPC  plan-2  C5   0.020
 IPC  plan-2  C7   0.020
 IPC  plan-2  C8   0.020
 IPC  plan-2  C9   0.020
 IPC  plan-2  C10  0.020
 IPC  plan-2  C11  0.020
 IPC  plan-2  C12  0.020
 IPC  plan-2  C13  0.020
 IPC  plan-2  H8   0.020
 IPC  plan-2  H9   0.020
 IPC  plan-2  H11  0.020
 IPC  plan-2  H12  0.020
 IPC  plan-3  C17  0.020
 IPC  plan-3  C22  0.020
 IPC  plan-3  C23  0.020
 IPC  plan-3  C24  0.020
 IPC  plan-3  C25  0.020
 IPC  plan-3  C26  0.020
 IPC  plan-3  C27  0.020
 IPC  plan-3  H23  0.020
 IPC  plan-3  H24  0.020
 IPC  plan-3  H25  0.020
 IPC  plan-3  H26  0.020
 IPC  plan-3  H27  0.020
 IPC  plan-4  N1   0.020
 IPC  plan-4  C2   0.020
 IPC  plan-4  C5   0.020
 IPC  plan-4  O6   0.020
 IPC  plan-4  C7   0.020
 IPC  plan-4  C14  0.020
 IPC  plan-5  C15  0.020
 IPC  plan-5  C19  0.020
 IPC  plan-5  O20  0.020
 IPC  plan-5  O21  0.020

