# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:25:22 2021
#   Inital geometry file: a 133 line input string
#   Ligand name: 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCc1[nH]c(c2ccnc3[nH]c(cc23)c4ccccc4)c(n1)c5ccc(F)cc5
#
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
 QP7  QP7  3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol  ligand  52  31  .  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_QP7
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
 QP7  C11  C  CR5   0   0.479  24.4061  -16.1104  45.0764
 QP7  C13  C  CH2   0  -0.546  24.0900  -16.0146  43.6237
 QP7  C14  C  CH2   0  -0.455  24.4224  -17.2882  42.8586
 QP7  C15  C  CH2   0  -0.139  24.1044  -17.1332  41.3847
 QP7  C18  C  CR56  0   0.458  24.3915  -12.5967  49.5670
 QP7  C23  C  CR15  0  -0.535  22.8973  -12.9720  47.8908
 QP7  C26  C  CR6   0   0.070  21.3417  -11.0140  48.4172
 QP7  C27  C  CR16  0  -0.308  21.2852   -9.7232  48.9479
 QP7  C28  C  CR16  0  -0.237  20.1707   -8.9236  48.7416
 QP7  C29  C  CR16  0  -0.322  20.2538  -11.4800  47.6733
 QP7  C30  C  CR16  0  -0.264  19.0977   -9.3950  47.9983
 QP7  C31  C  CR16  0  -0.235  19.1453  -10.6773  47.4639
 QP7  C01  C  CR16  0  -0.285  25.8065  -19.0191  47.7246
 QP7  C02  C  CR16  0  -0.400  26.0672  -20.0000  48.6690
 QP7  C03  C  CR6   0   0.512  25.6694  -19.7845  49.9740
 QP7  C04  C  CR16  0  -0.396  25.0142  -18.6299  50.3564
 QP7  C05  C  CR16  0  -0.304  24.7586  -17.6612  49.3987
 QP7  C06  C  CR6   0   0.007  25.1609  -17.8309  48.0727
 QP7  C08  C  CR5   0   0.088  24.8893  -16.8255  47.0429
 QP7  C09  C  CR5   0   0.293  24.7816  -15.4558  47.1512
 QP7  C19  C  CR56  0   0.010  24.1007  -13.4517  48.4779
 QP7  C20  C  CR6   0   0.083  24.9779  -14.5208  48.2501
 QP7  C21  C  CR16  0  -0.418  26.0537  -14.6351  49.1254
 QP7  C22  C  CR16  0  -0.078  26.2190  -13.7235  50.1684
 QP7  C25  C  CR5   0   0.398  22.5060  -11.8714  48.6135
 QP7  N10  N  NR15  0  -0.667  24.4555  -15.0340  45.8876
 QP7  N12  N  N     0  -0.463  24.6585  -17.2041  45.7493
 QP7  N17  N  N     0  -0.431  25.4060  -12.7021  50.4067
 QP7  N24  N  NR15  0  -0.740  23.4186  -11.6479  49.6149
 QP7  O16  O  OH1   0  -0.675  24.4190  -18.3386  40.7225
 QP7  H1   H  HCH2  0   0.258  24.6342  -15.1671  43.1959
 QP7  H2   H  HCH2  0   0.264  23.0276  -15.7760  43.5044
 QP7  H3   H  HCH2  0   0.234  23.8564  -18.1265  43.2709
 QP7  H4   H  HCH2  0   0.232  25.4815  -17.5272  42.9816
 QP7  H5   H  HCH2  0   0.191  24.6782  -16.2901  40.9769
 QP7  H6   H  HCH2  0   0.190  23.0428  -16.8759  41.2676
 QP7  H7   H  HCR5  0   0.261  22.3775  -13.3717  47.0348
 QP7  H8   H  HCR6  0   0.250  22.1168   -9.3195  49.5112
 QP7  H9   H  HCR6  0   0.263  20.1456   -7.9256  49.1592
 QP7  H10  H  HCR6  0   0.257  20.2686  -12.4831  47.2663
 QP7  H11  H  HCR6  0   0.262  18.2307   -8.7681  47.8364
 QP7  H12  H  HCR6  0   0.262  18.3120  -11.0566  46.8872
 QP7  H13  H  HCR6  0   0.259  26.1138  -19.1794  46.6998
 QP7  H14  H  HCR6  0   0.279  26.5733  -20.9154  48.3915
 QP7  H15  H  HCR6  0   0.280  24.6973  -18.4906  51.3817
 QP7  H16  H  HCR6  0   0.264  24.2260  -16.7682  49.6968
 QP7  H17  H  HCR6  0   0.263  26.7805  -15.4256  48.9996
 QP7  H18  H  HCR6  0   0.259  27.0650  -13.8305  50.8373
 QP7  H19  H  HNR5  0   0.420  24.3568  -14.0728  45.5966
 QP7  H21  H  HNR5  0   0.414  23.3434  -10.9528  50.3400
 QP7  H22  H  HOH1  0   0.453  24.2343  -18.2237  39.7863
 QP7  F07  F  F     0  -0.316  25.9202  -20.7277  50.8973

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
 QP7  O16  C15  single    1.411  0.020  1.411
 QP7  C15  C14  single    1.516  0.020  1.516
 QP7  C14  C13  single    1.522  0.020  1.522
 QP7  C13  C11  single    1.490  0.020  1.490
 QP7  C11  N12  aromatic  1.309  0.020  1.309
 QP7  C11  N10  aromatic  1.349  0.020  1.349
 QP7  N12  C08  aromatic  1.367  0.020  1.367
 QP7  N10  C09  aromatic  1.372  0.020  1.372
 QP7  C31  C29  aromatic  1.385  0.020  1.385
 QP7  C31  C30  aromatic  1.390  0.020  1.390
 QP7  C08  C09  aromatic  1.378  0.020  1.378
 QP7  C08  C06  single    1.465  0.020  1.465
 QP7  C09  C20  single    1.456  0.020  1.456
 QP7  C29  C26  aromatic  1.398  0.020  1.398
 QP7  C30  C28  aromatic  1.388  0.020  1.388
 QP7  C01  C06  aromatic  1.396  0.020  1.396
 QP7  C01  C02  aromatic  1.386  0.020  1.386
 QP7  C23  C19  aromatic  1.422  0.020  1.422
 QP7  C23  C25  aromatic  1.374  0.020  1.374
 QP7  C06  C05  aromatic  1.396  0.020  1.396
 QP7  C20  C19  aromatic  1.401  0.020  1.401
 QP7  C20  C21  aromatic  1.392  0.020  1.392
 QP7  C26  C25  single    1.459  0.020  1.459
 QP7  C26  C27  aromatic  1.397  0.020  1.397
 QP7  C19  C18  aromatic  1.415  0.020  1.415
 QP7  C25  N24  aromatic  1.373  0.020  1.373
 QP7  C28  C27  aromatic  1.387  0.020  1.387
 QP7  C02  C03  aromatic  1.381  0.020  1.381
 QP7  C21  C22  aromatic  1.395  0.020  1.395
 QP7  C05  C04  aromatic  1.386  0.020  1.386
 QP7  C18  N24  aromatic  1.360  0.020  1.360
 QP7  C18  N17  aromatic  1.321  0.020  1.321
 QP7  C03  C04  aromatic  1.382  0.020  1.382
 QP7  C03  F07  single    1.344  0.020  1.344
 QP7  C22  N17  aromatic  1.327  0.020  1.327
 QP7  C13  H1   single    0.970  0.020  1.090
 QP7  C13  H2   single    0.970  0.020  1.090
 QP7  C14  H3   single    0.970  0.020  1.090
 QP7  C14  H4   single    0.970  0.020  1.090
 QP7  C15  H5   single    0.970  0.020  1.090
 QP7  C15  H6   single    0.970  0.020  1.090
 QP7  C23  H7   single    0.930  0.020  1.080
 QP7  C27  H8   single    0.930  0.020  1.080
 QP7  C28  H9   single    0.930  0.020  1.080
 QP7  C29  H10  single    0.930  0.020  1.080
 QP7  C30  H11  single    0.930  0.020  1.080
 QP7  C31  H12  single    0.930  0.020  1.080
 QP7  C01  H13  single    0.930  0.020  1.080
 QP7  C02  H14  single    0.930  0.020  1.080
 QP7  C04  H15  single    0.930  0.020  1.080
 QP7  C05  H16  single    0.930  0.020  1.080
 QP7  C21  H17  single    0.930  0.020  1.080
 QP7  C22  H18  single    0.930  0.020  1.080
 QP7  N10  H19  single    0.860  0.020  1.020
 QP7  N24  H21  single    0.860  0.020  1.020
 QP7  O16  H22  single    0.850  0.020  0.980

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
 QP7  N12  C11  N10  110.53  3.000
 QP7  N10  C11  C13  122.88  3.000
 QP7  N12  C11  C13  126.58  3.000
 QP7  H2   C13  H1   105.72  3.000
 QP7  H2   C13  C14  109.83  3.000
 QP7  H1   C13  C14  110.06  3.000
 QP7  H2   C13  C11  109.02  3.000
 QP7  H1   C13  C11  108.99  3.000
 QP7  C14  C13  C11  112.95  3.000
 QP7  H4   C14  H3   106.97  3.000
 QP7  H4   C14  C15  109.58  3.000
 QP7  H3   C14  C15  109.68  3.000
 QP7  H4   C14  C13  109.76  3.000
 QP7  H3   C14  C13  109.83  3.000
 QP7  C15  C14  C13  110.93  3.000
 QP7  H6   C15  H5   106.59  3.000
 QP7  H6   C15  O16  111.44  3.000
 QP7  H5   C15  O16  111.41  3.000
 QP7  H6   C15  C14  109.29  3.000
 QP7  H5   C15  C14  109.26  3.000
 QP7  O16  C15  C14  108.80  3.000
 QP7  N24  C18  N17  125.64  3.000
 QP7  N17  C18  C19  126.79  3.000
 QP7  N24  C18  C19  107.56  3.000
 QP7  H7   C23  C25  125.27  3.000
 QP7  H7   C23  C19  127.62  3.000
 QP7  C25  C23  C19  107.10  3.000
 QP7  C25  C26  C29  119.78  3.000
 QP7  C25  C26  C27  121.62  3.000
 QP7  C29  C26  C27  118.60  3.000
 QP7  H8   C27  C28  118.66  3.000
 QP7  H8   C27  C26  120.74  3.000
 QP7  C28  C27  C26  120.58  3.000
 QP7  H9   C28  C30  120.13  3.000
 QP7  H9   C28  C27  119.53  3.000
 QP7  C30  C28  C27  120.34  3.000
 QP7  H10  C29  C31  119.42  3.000
 QP7  H10  C29  C26  119.89  3.000
 QP7  C31  C29  C26  120.68  3.000
 QP7  H11  C30  C31  120.29  3.000
 QP7  H11  C30  C28  120.19  3.000
 QP7  C31  C30  C28  119.52  3.000
 QP7  H12  C31  C30  120.13  3.000
 QP7  H12  C31  C29  119.60  3.000
 QP7  C30  C31  C29  120.27  3.000
 QP7  H13  C01  C06  119.57  3.000
 QP7  H13  C01  C02  119.15  3.000
 QP7  C06  C01  C02  121.28  3.000
 QP7  H14  C02  C03  120.59  3.000
 QP7  H14  C02  C01  120.78  3.000
 QP7  C03  C02  C01  118.63  3.000
 QP7  F07  C03  C04  119.02  3.000
 QP7  F07  C03  C02  119.08  3.000
 QP7  C04  C03  C02  121.90  3.000
 QP7  H15  C04  C05  120.71  3.000
 QP7  H15  C04  C03  120.58  3.000
 QP7  C05  C04  C03  118.71  3.000
 QP7  H16  C05  C06  120.27  3.000
 QP7  H16  C05  C04  118.52  3.000
 QP7  C06  C05  C04  121.21  3.000
 QP7  C08  C06  C05  122.07  3.000
 QP7  C05  C06  C01  118.26  3.000
 QP7  C08  C06  C01  119.65  3.000
 QP7  N12  C08  C09  109.65  3.000
 QP7  C09  C08  C06  129.90  3.000
 QP7  N12  C08  C06  120.42  3.000
 QP7  N10  C09  C20  122.00  3.000
 QP7  C20  C09  C08  133.39  3.000
 QP7  N10  C09  C08  104.58  3.000
 QP7  C20  C19  C23  136.03  3.000
 QP7  C20  C19  C18  117.22  3.000
 QP7  C23  C19  C18  106.73  3.000
 QP7  C21  C20  C19  116.38  3.000
 QP7  C21  C20  C09  121.74  3.000
 QP7  C19  C20  C09  121.88  3.000
 QP7  H17  C21  C22  119.01  3.000
 QP7  H17  C21  C20  120.44  3.000
 QP7  C22  C21  C20  120.54  3.000
 QP7  H18  C22  N17  116.32  3.000
 QP7  H18  C22  C21  119.30  3.000
 QP7  N17  C22  C21  124.37  3.000
 QP7  N24  C25  C26  122.19  3.000
 QP7  N24  C25  C23  108.95  3.000
 QP7  C26  C25  C23  128.85  3.000
 QP7  H19  N10  C09  125.58  3.000
 QP7  H19  N10  C11  125.68  3.000
 QP7  C09  N10  C11  108.51  3.000
 QP7  C08  N12  C11  106.71  3.000
 QP7  C22  N17  C18  114.69  3.000
 QP7  H21  N24  C25  125.99  3.000
 QP7  H21  N24  C18  124.08  3.000
 QP7  C25  N24  C18  109.65  3.000
 QP7  H22  O16  C15  108.19  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
 QP7  CONST_01  C09  C08  N12  C11     0.00   0.0  0
 QP7  CONST_02  C06  C08  N12  C11   180.00   0.0  0
 QP7  CONST_03  C08  C09  N10  C11     0.00   0.0  0
 QP7  CONST_04  C20  C09  N10  C11   180.00   0.0  0
 QP7  CONST_05  C25  C23  C19  C18     0.00   0.0  0
 QP7  CONST_06  C09  C20  C19  C18   180.00   0.0  0
 QP7  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 QP7  CONST_08  C23  C25  N24  C18     0.00   0.0  0
 QP7  CONST_09  C26  C25  N24  C18   180.00   0.0  0
 QP7  CONST_10  C21  C22  N17  C18     0.00   0.0  0
 QP7  CONST_11  C09  C20  C19  C23     0.00   0.0  0
 QP7  CONST_12  C21  C20  C19  C23   180.00   0.0  0
 QP7  CONST_13  N24  C18  C19  C23     0.00   0.0  0
 QP7  CONST_14  N17  C18  C19  C23   180.00   0.0  0
 QP7  CONST_17  C30  C31  C29  C26     0.00   0.0  0
 QP7  CONST_18  C19  C23  C25  C26   180.00   0.0  0
 QP7  CONST_19  C30  C28  C27  C26     0.00   0.0  0
 QP7  CONST_20  C31  C29  C26  C27     0.00   0.0  0
 QP7  CONST_22  C31  C30  C28  C27     0.00   0.0  0
 QP7  CONST_23  C29  C31  C30  C28     0.00   0.0  0
 QP7  CONST_24  C29  C26  C27  C28     0.00   0.0  0
 QP7  CONST_25  C25  C26  C27  C28   180.00   0.0  0
 QP7  CONST_27  C25  C26  C29  C31   180.00   0.0  0
 QP7  CONST_30  C04  C05  C06  C01     0.00   0.0  0
 QP7  CONST_31  C04  C03  C02  C01     0.00   0.0  0
 QP7  CONST_32  C08  C06  C01  C02   180.00   0.0  0
 QP7  CONST_33  C05  C06  C01  C02     0.00   0.0  0
 QP7  CONST_34  C05  C04  C03  C02     0.00   0.0  0
 QP7  CONST_35  C06  C01  C02  C03     0.00   0.0  0
 QP7  CONST_36  C06  C05  C04  C03     0.00   0.0  0
 QP7  CONST_37  C08  C06  C05  C04   180.00   0.0  0
 QP7  CONST_40  N10  C09  C08  C06   180.00   0.0  0
 QP7  CONST_41  C20  C09  C08  C06     0.00   0.0  0
 QP7  CONST_42  N10  C11  N12  C08     0.00   0.0  0
 QP7  CONST_45  N12  C11  N10  C09     0.00   0.0  0
 QP7  CONST_46  C22  C21  C20  C09   180.00   0.0  0
 QP7  CONST_47  N24  C25  C23  C19     0.00   0.0  0
 QP7  CONST_49  C22  C21  C20  C19     0.00   0.0  0
 QP7  CONST_50  C25  N24  C18  C19     0.00   0.0  0
 QP7  CONST_51  C22  N17  C18  C19     0.00   0.0  0
 QP7  CONST_52  N12  C08  C09  C20   180.00   0.0  0
 QP7  CONST_53  C25  C23  C19  C20   180.00   0.0  0
 QP7  CONST_54  N24  C18  C19  C20   180.00   0.0  0
 QP7  CONST_55  N17  C18  C19  C20     0.00   0.0  0
 QP7  CONST_56  N17  C22  C21  C20     0.00   0.0  0
 QP7  CONST_58  N24  C18  N17  C22   180.00   0.0  0
 QP7  CONST_59  N17  C18  N24  C25   180.00   0.0  0
 QP7  CONST_60  N12  C08  C09  N10     0.00   0.0  0
 QP7  CONST_61  C08  N12  C11  C13   180.00   0.0  0
 QP7  CONST_62  C09  N10  C11  C13   180.00   0.0  0
 QP7  CONST_63  F07  C03  C02  C01   180.00   0.0  0
 QP7  CONST_64  F07  C03  C04  C05   180.00   0.0  0
 QP7  CONST_65  H7   C23  C19  C18   180.00   0.0  0
 QP7  CONST_66  H18  C22  N17  C18   180.00   0.0  0
 QP7  CONST_67  H21  N24  C25  C23   180.00   0.0  0
 QP7  CONST_68  H12  C31  C29  C26   180.00   0.0  0
 QP7  CONST_69  H9   C28  C27  C26   180.00   0.0  0
 QP7  CONST_70  H10  C29  C26  C27   180.00   0.0  0
 QP7  CONST_71  H11  C30  C28  C27   180.00   0.0  0
 QP7  CONST_72  H8   C27  C26  C29   180.00   0.0  0
 QP7  CONST_73  H16  C05  C06  C01   180.00   0.0  0
 QP7  CONST_74  H15  C04  C03  C02   180.00   0.0  0
 QP7  CONST_75  H13  C01  C02  C03   180.00   0.0  0
 QP7  CONST_76  H14  C02  C03  C04   180.00   0.0  0
 QP7  CONST_77  H19  N10  C09  C08   180.00   0.0  0
 QP7  CONST_78  H17  C21  C20  C09     0.00   0.0  0
 QP7  Var_01    N12  C11  C13  C14   -14.69  30.0  2
 QP7  Var_02    C15  C14  C13  C11  -179.09  30.0  2
 QP7  Var_03    O16  C15  C14  C13  -179.57  30.0  1

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
 QP7  plan-1  C11  0.020
 QP7  plan-1  C13  0.020
 QP7  plan-1  C06  0.020
 QP7  plan-1  C08  0.020
 QP7  plan-1  C09  0.020
 QP7  plan-1  C20  0.020
 QP7  plan-1  N10  0.020
 QP7  plan-1  N12  0.020
 QP7  plan-1  H19  0.020
 QP7  plan-2  C26  0.020
 QP7  plan-2  C27  0.020
 QP7  plan-2  C28  0.020
 QP7  plan-2  C29  0.020
 QP7  plan-2  C30  0.020
 QP7  plan-2  C31  0.020
 QP7  plan-2  C25  0.020
 QP7  plan-2  H8   0.020
 QP7  plan-2  H9   0.020
 QP7  plan-2  H10  0.020
 QP7  plan-2  H11  0.020
 QP7  plan-2  H12  0.020
 QP7  plan-3  C01  0.020
 QP7  plan-3  C02  0.020
 QP7  plan-3  C03  0.020
 QP7  plan-3  C04  0.020
 QP7  plan-3  C05  0.020
 QP7  plan-3  C06  0.020
 QP7  plan-3  C08  0.020
 QP7  plan-3  H13  0.020
 QP7  plan-3  H14  0.020
 QP7  plan-3  H15  0.020
 QP7  plan-3  H16  0.020
 QP7  plan-3  F07  0.020
 QP7  plan-4  C18  0.020
 QP7  plan-4  C23  0.020
 QP7  plan-4  C26  0.020
 QP7  plan-4  C09  0.020
 QP7  plan-4  C19  0.020
 QP7  plan-4  C20  0.020
 QP7  plan-4  C21  0.020
 QP7  plan-4  C22  0.020
 QP7  plan-4  C25  0.020
 QP7  plan-4  N17  0.020
 QP7  plan-4  N24  0.020
 QP7  plan-4  H7   0.020
 QP7  plan-4  H17  0.020
 QP7  plan-4  H18  0.020
 QP7  plan-4  H21  0.020

