# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 28 18:54:58 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=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
 022  022  '3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid'  ligand  52  31  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_022
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
 022  C1    C  CR15   0   0.089  -5.6950   0.9051  -0.4925
 022  N2    N  NR5    0  -0.524  -5.2780  -0.3769  -0.3300
 022  C3    C  CR15   0  -0.116  -6.3900  -1.1728  -0.4497
 022  C4    C  CR15   0  -0.215  -7.4269  -0.3178  -0.6736
 022  N5    N  N      0  -0.447  -6.9805   0.9750  -0.7010
 022  C11   C  CR6    0   0.348  -3.9545  -0.8038  -0.0997
 022  C13   C  CR16   0  -0.285  -3.4852  -1.9701  -0.6919
 022  C14   C  CR16   0  -0.302  -2.1828  -2.3793  -0.4703
 022  C15   C  CR6    0   0.053  -1.3152  -1.6413   0.3406
 022  C16   C  CR16   0  -0.289  -1.8102  -0.4771   0.9342
 022  C17   C  CR16   0  -0.290  -3.1145  -0.0634   0.7221
 022  C24   C  CR5    0   0.303   0.0447  -2.1273   0.5514
 022  C26   C  CR15   0  -0.385   0.4723  -3.4249   0.7030
 022  C27   C  CR15   0  -0.398   1.8701  -3.3958   0.9071
 022  C28   C  CR5    0   0.334   2.2768  -2.0845   0.8709
 022  N29   N  NR5    0  -0.614   1.1563  -1.3157   0.6619
 022  C35   C  CH2    0  -0.522   3.6583  -1.5288   0.9527
 022  C37   C  CH2    0  -0.583   4.2137  -1.0637  -0.3925
 022  C38   C  C      0   0.419   5.6954  -0.6436  -0.3752
 022  O41   O  O      0  -0.606   6.3345  -0.8052   0.6827
 022  O43   O  OC    -1  -0.628   6.1382  -0.1763  -1.4447
 022  C45   C  CR6    0   0.200   1.1777   0.0862   0.4573
 022  C47   C  CR6    0   0.137   0.9561   0.6098  -0.8188
 022  C48   C  CR16   0  -0.344   0.9642   1.9924  -0.9590
 022  C49   C  CR6    0  -0.010   1.2210   2.8404   0.1134
 022  C50   C  CR16   0  -0.316   1.4562   2.2924   1.3708
 022  C51   C  CR16   0  -0.228   1.4268   0.9191   1.5387
 022  C58   C  C      0   0.490   1.2031   4.3166  -0.1362
 022  O59   O  O      0  -0.480   0.5921   4.7862  -1.0866
 022  N62   N  NH2    0  -0.813   1.8846   5.0737   0.7358
 022  C64   C  CH3    0  -0.732   0.7276  -0.2760  -2.0051
 022  H1    H  HCR5   0   0.289  -5.0088   1.7380  -0.4706
 022  H3    H  HCR5   0   0.299  -6.3485  -2.2434  -0.3426
 022  H4    H  HCR5   0   0.258  -8.4678  -0.5665  -0.8099
 022  H13   H  HCR6   0   0.279  -4.1232  -2.5455  -1.3505
 022  H14   H  HCR6   0   0.260  -1.8256  -3.2752  -0.9614
 022  H16   H  HCR6   0   0.268  -1.1904   0.1044   1.6019
 022  H17   H  HCR6   0   0.278  -3.4779   0.8246   1.2230
 022  H26   H  HCR5   0   0.247  -0.1678  -4.2938   0.7062
 022  H27   H  HCR5   0   0.243   2.5208  -4.2419   1.0668
 022  H35   H  HCH2   0   0.237   3.7077  -0.7086   1.6733
 022  H35A  H  HCH2   0   0.244   4.2968  -2.3173   1.3529
 022  H37   H  HCH2   0   0.231   4.0885  -1.8617  -1.1323
 022  H37A  H  HCH2   0   0.231   3.6262  -0.2232  -0.7734
 022  H48   H  HCR6   0   0.259   0.7851   2.4186  -1.9379
 022  H50   H  HCR6   0   0.264   1.6287   2.9176   2.2370
 022  H51   H  HCR6   0   0.278   1.5782   0.4903   2.5210
 022  HN62  H  HNH2   0   0.414   2.4953   4.6842   1.4325
 022  HN6A  H  HNH2   0   0.406   1.9209   6.0719   0.6060
 022  H64   H  HCH3   0   0.259  -0.2919  -0.6652  -2.0215
 022  H64A  H  HCH3   0   0.257   0.8837   0.2730  -2.9322
 022  H64B  H  HCH3   0   0.251   1.3996  -1.1351  -2.0014

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
 022  N2   C1    aromatic  1.358  0.020  1.358
 022  C1   N5    aromatic  1.304  0.020  1.304
 022  C1   H1    single    0.930  0.020  1.080
 022  C3   N2    aromatic  1.373  0.020  1.373
 022  C11  N2    single    1.410  0.020  1.410
 022  C3   C4    aromatic  1.362  0.020  1.362
 022  C3   H3    single    0.930  0.020  1.080
 022  C4   N5    aromatic  1.368  0.020  1.368
 022  C4   H4    single    0.930  0.020  1.080
 022  C13  C11   aromatic  1.390  0.020  1.390
 022  C11  C17   aromatic  1.389  0.020  1.389
 022  C14  C13   aromatic  1.383  0.020  1.383
 022  C13  H13   single    0.930  0.020  1.080
 022  C14  C15   aromatic  1.398  0.020  1.398
 022  C14  H14   single    0.930  0.020  1.080
 022  C24  C15   single    1.459  0.020  1.459
 022  C15  C16   aromatic  1.397  0.020  1.397
 022  C16  C17   aromatic  1.385  0.020  1.385
 022  C16  H16   single    0.930  0.020  1.080
 022  C17  H17   single    0.930  0.020  1.080
 022  C26  C24   aromatic  1.375  0.020  1.375
 022  C24  N29   aromatic  1.381  0.020  1.381
 022  C26  C27   aromatic  1.413  0.020  1.413
 022  C26  H26   single    0.930  0.020  1.080
 022  C27  C28   aromatic  1.373  0.020  1.373
 022  C27  H27   single    0.930  0.020  1.080
 022  C28  C35   single    1.491  0.020  1.491
 022  C28  N29   aromatic  1.375  0.020  1.375
 022  N29  C45   single    1.417  0.020  1.417
 022  C37  C35   single    1.528  0.020  1.528
 022  C35  H35   single    0.970  0.020  1.090
 022  C35  H35A  single    0.970  0.020  1.090
 022  C37  C38   single    1.540  0.020  1.540
 022  C37  H37   single    0.970  0.020  1.090
 022  C37  H37A  single    0.970  0.020  1.090
 022  O41  C38   deloc     1.247  0.020  1.247
 022  C38  O43   deloc     1.248  0.020  1.248
 022  C45  C51   aromatic  1.388  0.020  1.388
 022  C45  C47   aromatic  1.397  0.020  1.397
 022  C64  C47   single    1.498  0.020  1.498
 022  C47  C48   aromatic  1.390  0.020  1.390
 022  C48  C49   aromatic  1.391  0.020  1.391
 022  C48  H48   single    0.930  0.020  1.080
 022  C50  C49   aromatic  1.392  0.020  1.392
 022  C49  C58   single    1.497  0.020  1.497
 022  C51  C50   aromatic  1.384  0.020  1.384
 022  C50  H50   single    0.930  0.020  1.080
 022  C51  H51   single    0.930  0.020  1.080
 022  C58  N62   single    1.341  0.020  1.341
 022  C58  O59   double    1.223  0.020  1.223
 022  N62  HN62  single    0.860  0.020  1.020
 022  N62  HN6A  single    0.860  0.020  1.020
 022  C64  H64   single    0.970  0.020  1.090
 022  C64  H64A  single    0.970  0.020  1.090
 022  C64  H64B  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
 022  H1    C1   N5    126.05  3.000
 022  H1    C1   N2    122.06  3.000
 022  N5    C1   N2    111.86  3.000
 022  C11   N2   C3    126.82  3.000
 022  C11   N2   C1    126.43  3.000
 022  C3    N2   C1    106.75  3.000
 022  H3    C3   C4    132.04  3.000
 022  H3    C3   N2    122.45  3.000
 022  C4    C3   N2    105.49  3.000
 022  H4    C4   N5    122.02  3.000
 022  H4    C4   C3    127.62  3.000
 022  N5    C4   C3    110.36  3.000
 022  C4    N5   C1    105.53  3.000
 022  C17   C11  C13   119.69  3.000
 022  C17   C11  N2    120.20  3.000
 022  C13   C11  N2    120.11  3.000
 022  H13   C13  C14   119.69  3.000
 022  H13   C13  C11   120.42  3.000
 022  C14   C13  C11   119.87  3.000
 022  H14   C14  C15   119.69  3.000
 022  H14   C14  C13   118.88  3.000
 022  C15   C14  C13   121.41  3.000
 022  C24   C15  C16   123.10  3.000
 022  C16   C15  C14   117.79  3.000
 022  C24   C15  C14   119.09  3.000
 022  H16   C16  C17   118.30  3.000
 022  H16   C16  C15   120.50  3.000
 022  C17   C16  C15   121.17  3.000
 022  H17   C17  C16   119.37  3.000
 022  H17   C17  C11   120.54  3.000
 022  C16   C17  C11   120.07  3.000
 022  N29   C24  C26   107.19  3.000
 022  N29   C24  C15   124.47  3.000
 022  C26   C24  C15   128.32  3.000
 022  H26   C26  C27   127.08  3.000
 022  H26   C26  C24   125.16  3.000
 022  C27   C26  C24   107.71  3.000
 022  H27   C27  C28   125.02  3.000
 022  H27   C27  C26   127.00  3.000
 022  C28   C27  C26   107.99  3.000
 022  C35   C28  N29   123.71  3.000
 022  N29   C28  C27   107.25  3.000
 022  C35   C28  C27   128.95  3.000
 022  C45   N29  C28   124.25  3.000
 022  C45   N29  C24   125.60  3.000
 022  C28   N29  C24   109.85  3.000
 022  H35A  C35  H35   105.91  3.000
 022  H35A  C35  C37   109.29  3.000
 022  H35   C35  C37   109.61  3.000
 022  H35A  C35  C28   107.04  3.000
 022  H35   C35  C28   110.96  3.000
 022  C37   C35  C28   113.69  3.000
 022  H37A  C37  H37   105.26  3.000
 022  H37A  C37  C38   108.12  3.000
 022  H37   C37  C38   108.44  3.000
 022  H37A  C37  C35   110.19  3.000
 022  H37   C37  C35   109.35  3.000
 022  C38   C37  C35   115.01  3.000
 022  O43   C38  O41   126.42  3.000
 022  O43   C38  C37   115.71  3.000
 022  O41   C38  C37   117.87  3.000
 022  C51   C45  C47   121.02  3.000
 022  C47   C45  N29   120.02  3.000
 022  C51   C45  N29   118.95  3.000
 022  C64   C47  C48   120.62  3.000
 022  C48   C47  C45   117.65  3.000
 022  C64   C47  C45   121.73  3.000
 022  H48   C48  C49   119.18  3.000
 022  H48   C48  C47   118.81  3.000
 022  C49   C48  C47   122.00  3.000
 022  C58   C49  C50   122.74  3.000
 022  C58   C49  C48   118.06  3.000
 022  C50   C49  C48   119.19  3.000
 022  H50   C50  C51   118.66  3.000
 022  H50   C50  C49   121.52  3.000
 022  C51   C50  C49   119.79  3.000
 022  H51   C51  C50   120.02  3.000
 022  H51   C51  C45   119.64  3.000
 022  C50   C51  C45   120.33  3.000
 022  N62   C58  O59   122.83  3.000
 022  O59   C58  C49   120.92  3.000
 022  N62   C58  C49   116.24  3.000
 022  HN6A  N62  HN62  116.85  3.000
 022  HN6A  N62  C58   119.60  3.000
 022  HN62  N62  C58   122.74  3.000
 022  H64B  C64  H64A  108.16  3.000
 022  H64B  C64  H64   107.14  3.000
 022  H64A  C64  H64   107.52  3.000
 022  H64B  C64  C47   111.66  3.000
 022  H64A  C64  C47   110.75  3.000
 022  H64   C64  C47   111.42  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
 022  CONST_01  C4    C3   N2   C1      0.00   0.0  0
 022  CONST_04  C3    C4   N5   C1      0.00   0.0  0
 022  CONST_05  C4    N5   C1   N2      0.00   0.0  0
 022  CONST_06  N5    C4   C3   N2      0.00   0.0  0
 022  CONST_07  C14   C13  C11  N2    180.00   0.0  0
 022  CONST_08  C16   C17  C11  N2    180.00   0.0  0
 022  CONST_09  N5    C1   N2   C3      0.00   0.0  0
 022  CONST_12  C11   N2   C3   C4    180.00   0.0  0
 022  CONST_13  C11   N2   C1   N5    180.00   0.0  0
 022  CONST_14  C15   C14  C13  C11     0.00   0.0  0
 022  CONST_15  C15   C16  C17  C11     0.00   0.0  0
 022  CONST_16  C16   C17  C11  C13     0.00   0.0  0
 022  CONST_17  C24   C15  C14  C13   180.00   0.0  0
 022  CONST_18  C16   C15  C14  C13     0.00   0.0  0
 022  CONST_19  C17   C11  C13  C14     0.00   0.0  0
 022  CONST_22  C17   C16  C15  C14     0.00   0.0  0
 022  CONST_23  C27   C26  C24  C15   180.00   0.0  0
 022  CONST_24  C28   N29  C24  C15   180.00   0.0  0
 022  CONST_25  C45   N29  C24  C15     0.00   0.0  0
 022  CONST_28  C24   C15  C16  C17   180.00   0.0  0
 022  CONST_29  C28   C27  C26  C24     0.00   0.0  0
 022  CONST_30  C27   C28  N29  C24     0.00   0.0  0
 022  CONST_33  C28   N29  C24  C26     0.00   0.0  0
 022  CONST_34  C45   N29  C24  C26   180.00   0.0  0
 022  CONST_35  N29   C28  C27  C26     0.00   0.0  0
 022  CONST_36  N29   C24  C26  C27     0.00   0.0  0
 022  CONST_37  C45   N29  C28  C27   180.00   0.0  0
 022  CONST_40  C50   C51  C45  N29   180.00   0.0  0
 022  CONST_41  C48   C47  C45  N29   180.00   0.0  0
 022  CONST_42  C49   C50  C51  C45     0.00   0.0  0
 022  CONST_43  C49   C48  C47  C45     0.00   0.0  0
 022  CONST_44  C50   C51  C45  C47     0.00   0.0  0
 022  CONST_45  C50   C49  C48  C47     0.00   0.0  0
 022  CONST_46  C51   C45  C47  C48     0.00   0.0  0
 022  CONST_47  C51   C50  C49  C48     0.00   0.0  0
 022  CONST_48  C35   C28  N29  C24   180.00   0.0  0
 022  CONST_49  C35   C28  C27  C26   180.00   0.0  0
 022  CONST_50  C64   C47  C45  N29     0.00   0.0  0
 022  CONST_51  C45   N29  C28  C35     0.00   0.0  0
 022  CONST_52  C58   C49  C48  C47   180.00   0.0  0
 022  CONST_53  C64   C47  C48  C49   180.00   0.0  0
 022  CONST_54  C64   C47  C45  C51   180.00   0.0  0
 022  CONST_55  C58   C49  C50  C51   180.00   0.0  0
 022  CONST_56  H3    C3   N2   C1    180.00   0.0  0
 022  CONST_57  H4    C4   N5   C1    180.00   0.0  0
 022  CONST_58  H13   C13  C11  N2      0.00   0.0  0
 022  CONST_59  H17   C17  C11  N2      0.00   0.0  0
 022  CONST_60  H1    C1   N2   C3    180.00   0.0  0
 022  CONST_61  H14   C14  C13  C11   180.00   0.0  0
 022  CONST_62  H16   C16  C17  C11   180.00   0.0  0
 022  CONST_63  H26   C26  C24  C15     0.00   0.0  0
 022  CONST_64  H27   C27  C26  C24   180.00   0.0  0
 022  CONST_65  H51   C51  C45  N29     0.00   0.0  0
 022  CONST_66  H50   C50  C51  C45   180.00   0.0  0
 022  CONST_67  H48   C48  C47  C45   180.00   0.0  0
 022  CONST_68  HN62  N62  C58  C49     0.00   0.0  0
 022  CONST_69  HN6A  N62  C58  C49   180.00   0.0  0
 022  Var_01    C37   C35  C28  C27   103.72  30.0  2
 022  Var_02    N62   C58  C49  C48  -157.52  30.0  2
 022  Var_03    H64   C64  C47  C45    78.06  30.0  2
 022  Var_04    C38   C37  C35  C28  -172.93  30.0  2
 022  Var_05    O41   C38  C37  C35     5.07  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
 022  plan-1  C1    0.020
 022  plan-1  N2    0.020
 022  plan-1  C3    0.020
 022  plan-1  C4    0.020
 022  plan-1  N5    0.020
 022  plan-1  C11   0.020
 022  plan-1  H1    0.020
 022  plan-1  H3    0.020
 022  plan-1  H4    0.020
 022  plan-2  C15   0.020
 022  plan-2  C24   0.020
 022  plan-2  C26   0.020
 022  plan-2  C27   0.020
 022  plan-2  C28   0.020
 022  plan-2  N29   0.020
 022  plan-2  C35   0.020
 022  plan-2  C45   0.020
 022  plan-2  H26   0.020
 022  plan-2  H27   0.020
 022  plan-3  N2    0.020
 022  plan-3  C11   0.020
 022  plan-3  C13   0.020
 022  plan-3  C14   0.020
 022  plan-3  C15   0.020
 022  plan-3  C16   0.020
 022  plan-3  C17   0.020
 022  plan-3  C24   0.020
 022  plan-3  H13   0.020
 022  plan-3  H14   0.020
 022  plan-3  H16   0.020
 022  plan-3  H17   0.020
 022  plan-4  N29   0.020
 022  plan-4  C45   0.020
 022  plan-4  C47   0.020
 022  plan-4  C48   0.020
 022  plan-4  C49   0.020
 022  plan-4  C50   0.020
 022  plan-4  C51   0.020
 022  plan-4  C58   0.020
 022  plan-4  C64   0.020
 022  plan-4  H48   0.020
 022  plan-4  H50   0.020
 022  plan-4  H51   0.020
 022  plan-5  C49   0.020
 022  plan-5  C58   0.020
 022  plan-5  O59   0.020
 022  plan-5  N62   0.020
 022  plan-5  HN62  0.020
 022  plan-5  HN6A  0.020
 022  plan-6  C37   0.020
 022  plan-6  C38   0.020
 022  plan-6  O41   0.020
 022  plan-6  O43   0.020

