# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:43:05 2021
#   Inital geometry file: a 118 line input string
#   Ligand name: [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
#
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
 O91  O91  '[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone'  ligand  46  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O91
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
 O91  C10  C  CR16  0  -0.453  18.3207  -67.5377  -38.8014
 O91  C20  C  CH3   0  -0.410  15.3145  -64.9650  -36.8382
 O91  C24  C  C     0   0.298  19.0886  -67.7960  -41.1238
 O91  C28  C  CR15  0  -0.037  19.9534  -67.8177  -43.4805
 O91  C01  C  CR6   0   0.366  15.8862  -66.4413  -39.6045
 O91  C03  C  CH3   0  -0.442  14.3598  -65.6840  -41.2490
 O91  C07  C  CR16  0  -0.468  16.8327  -66.7994  -40.5597
 O91  C09  C  CR6   0   0.012  18.0493  -67.3423  -40.1556
 O91  C12  C  CR6   0   0.351  17.3818  -67.1703  -37.8471
 O91  C14  C  CH3   0  -0.440  18.7622  -67.8562  -36.0489
 O91  C18  C  CR6   0   0.188  16.1545  -66.6285  -38.2468
 O91  C30  C  CR5   0   0.022  19.1066  -67.3243  -42.5127
 O91  C32  C  CR5   0   0.481  18.6762  -66.2301  -44.3036
 O91  C33  C  CR6   0   0.091  16.9045  -63.4837  -47.0626
 O91  C34  C  CH3   0  -0.723  16.2455  -62.5393  -48.0226
 O91  C38  C  CR16  0  -0.283  17.8400  -64.4189  -47.4967
 O91  C40  C  CR16  0  -0.288  18.4246  -65.3153  -46.6153
 O91  C42  C  CR6   0   0.015  18.0904  -65.2991  -45.2626
 O91  C43  C  CR16  0  -0.283  17.1565  -64.3603  -44.8201
 O91  C45  C  CR16  0  -0.278  16.5777  -63.4704  -45.7062
 O91  N26  N  NR15  0  -0.636  19.6645  -67.1202  -44.5976
 O91  N31  N  N     0  -0.470  18.3282  -66.3378  -43.0484
 O91  O02  O  O2    0  -0.464  14.6849  -65.9118  -39.8922
 O91  O13  O  O2    0  -0.464  17.5501  -67.3009  -36.5207
 O91  O19  O  O2    0  -0.478  15.2243  -66.3022  -37.3183
 O91  O25  O  O     0  -0.412  19.9557  -68.5753  -40.7612
 O91  H1   H  HCR6  0   0.284  19.2682  -67.9668  -38.5088
 O91  H2   H  HCH3  0   0.240  14.5342  -64.8411  -36.0900
 O91  H3   H  HCH3  0   0.224  16.2821  -64.7691  -36.3706
 O91  H4   H  HCH3  0   0.225  15.1536  -64.2377  -37.6371
 O91  H5   H  HCR5  0   0.308  20.7068  -68.5860  -43.4607
 O91  H6   H  HCH3  0   0.264  13.3665  -65.2426  -41.2575
 O91  H7   H  HCH3  0   0.225  15.0568  -64.9887  -41.7251
 O91  H8   H  HCH3  0   0.231  14.3372  -66.6123  -41.8256
 O91  H9   H  HCR6  0   0.297  16.6383  -66.6505  -41.6096
 O91  H10  H  HCH3  0   0.262  18.6896  -67.8753  -34.9644
 O91  H11  H  HCH3  0   0.230  18.9112  -68.8769  -36.4106
 O91  H12  H  HCH3  0   0.230  19.6269  -67.2510  -36.3327
 O91  H13  H  HCH3  0   0.252  15.2755  -62.9270  -48.3410
 O91  H14  H  HCH3  0   0.247  16.0682  -61.5654  -47.5669
 O91  H15  H  HCH3  0   0.246  16.8472  -62.3926  -48.9186
 O91  H16  H  HCR6  0   0.255  18.1193  -64.4516  -48.5428
 O91  H17  H  HCR6  0   0.244  19.1409  -66.0265  -47.0079
 O91  H18  H  HCR6  0   0.254  16.8878  -64.3285  -43.7723
 O91  H19  H  HCR6  0   0.252  15.8590  -62.7491  -45.3356
 O91  H20  H  HNR5  0   0.433  20.1300  -67.2419  -45.4842

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
 O91  C34  C33  single    1.499  0.020  1.499
 O91  C38  C33  aromatic  1.392  0.020  1.392
 O91  C38  C40  aromatic  1.386  0.020  1.386
 O91  C33  C45  aromatic  1.395  0.020  1.395
 O91  C40  C42  aromatic  1.393  0.020  1.393
 O91  C45  C43  aromatic  1.383  0.020  1.383
 O91  C42  C43  aromatic  1.396  0.020  1.396
 O91  C42  C32  single    1.459  0.020  1.459
 O91  N26  C32  aromatic  1.362  0.020  1.362
 O91  N26  C28  aromatic  1.348  0.020  1.348
 O91  C32  N31  aromatic  1.307  0.020  1.307
 O91  C28  C30  aromatic  1.377  0.020  1.377
 O91  N31  C30  aromatic  1.366  0.020  1.366
 O91  C30  C24  single    1.467  0.020  1.467
 O91  C03  O02  single    1.414  0.020  1.414
 O91  C24  O25  double    1.221  0.020  1.221
 O91  C24  C09  single    1.491  0.020  1.491
 O91  C07  C09  aromatic  1.392  0.020  1.392
 O91  C07  C01  aromatic  1.392  0.020  1.392
 O91  C09  C10  aromatic  1.395  0.020  1.395
 O91  O02  C01  single    1.344  0.020  1.344
 O91  C01  C18  aromatic  1.397  0.020  1.397
 O91  C10  C12  aromatic  1.388  0.020  1.388
 O91  C18  C12  aromatic  1.400  0.020  1.400
 O91  C18  O19  single    1.354  0.020  1.354
 O91  C12  O13  single    1.343  0.020  1.343
 O91  O19  C20  single    1.424  0.020  1.424
 O91  O13  C14  single    1.414  0.020  1.414
 O91  C10  H1   single    0.930  0.020  1.080
 O91  C20  H2   single    0.970  0.020  1.090
 O91  C20  H3   single    0.970  0.020  1.090
 O91  C20  H4   single    0.970  0.020  1.090
 O91  C28  H5   single    0.930  0.020  1.080
 O91  C03  H6   single    0.970  0.020  1.090
 O91  C03  H7   single    0.970  0.020  1.090
 O91  C03  H8   single    0.970  0.020  1.090
 O91  C07  H9   single    0.930  0.020  1.080
 O91  C14  H10  single    0.970  0.020  1.090
 O91  C14  H11  single    0.970  0.020  1.090
 O91  C14  H12  single    0.970  0.020  1.090
 O91  C34  H13  single    0.970  0.020  1.090
 O91  C34  H14  single    0.970  0.020  1.090
 O91  C34  H15  single    0.970  0.020  1.090
 O91  C38  H16  single    0.930  0.020  1.080
 O91  C40  H17  single    0.930  0.020  1.080
 O91  C43  H18  single    0.930  0.020  1.080
 O91  C45  H19  single    0.930  0.020  1.080
 O91  N26  H20  single    0.860  0.020  1.020

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
 O91  H1   C10  C12  120.80  3.000
 O91  H1   C10  C09  119.28  3.000
 O91  C12  C10  C09  119.92  3.000
 O91  H4   C20  H3   108.91  3.000
 O91  H4   C20  H2   108.74  3.000
 O91  H3   C20  H2   108.69  3.000
 O91  H4   C20  O19  111.68  3.000
 O91  H3   C20  O19  111.66  3.000
 O91  H2   C20  O19  107.06  3.000
 O91  O25  C24  C30  118.54  3.000
 O91  O25  C24  C09  119.76  3.000
 O91  C30  C24  C09  121.70  3.000
 O91  H5   C28  N26  122.31  3.000
 O91  H5   C28  C30  132.31  3.000
 O91  N26  C28  C30  105.37  3.000
 O91  O02  C01  C18  115.63  3.000
 O91  C18  C01  C07  120.14  3.000
 O91  O02  C01  C07  124.22  3.000
 O91  H8   C03  H7   108.87  3.000
 O91  H8   C03  H6   108.78  3.000
 O91  H7   C03  H6   108.71  3.000
 O91  H8   C03  O02  111.98  3.000
 O91  H7   C03  O02  111.95  3.000
 O91  H6   C03  O02  106.44  3.000
 O91  H9   C07  C09  119.61  3.000
 O91  H9   C07  C01  120.68  3.000
 O91  C09  C07  C01  119.70  3.000
 O91  C07  C09  C24  122.63  3.000
 O91  C07  C09  C10  120.43  3.000
 O91  C24  C09  C10  116.88  3.000
 O91  O13  C12  C18  115.43  3.000
 O91  O13  C12  C10  124.63  3.000
 O91  C18  C12  C10  119.94  3.000
 O91  H12  C14  H11  108.86  3.000
 O91  H12  C14  H10  108.76  3.000
 O91  H11  C14  H10  108.83  3.000
 O91  H12  C14  O13  111.97  3.000
 O91  H11  C14  O13  111.91  3.000
 O91  H10  C14  O13  106.41  3.000
 O91  O19  C18  C12  119.98  3.000
 O91  O19  C18  C01  120.15  3.000
 O91  C12  C18  C01  119.86  3.000
 O91  N31  C30  C28  109.48  3.000
 O91  N31  C30  C24  126.63  3.000
 O91  C28  C30  C24  123.89  3.000
 O91  N31  C32  N26  110.28  3.000
 O91  N31  C32  C42  125.23  3.000
 O91  N26  C32  C42  124.49  3.000
 O91  C45  C33  C38  117.83  3.000
 O91  C45  C33  C34  120.90  3.000
 O91  C38  C33  C34  121.25  3.000
 O91  H15  C34  H14  108.27  3.000
 O91  H15  C34  H13  107.38  3.000
 O91  H14  C34  H13  107.14  3.000
 O91  H15  C34  C33  111.64  3.000
 O91  H14  C34  C33  111.51  3.000
 O91  H13  C34  C33  110.70  3.000
 O91  H16  C38  C40  119.06  3.000
 O91  H16  C38  C33  119.65  3.000
 O91  C40  C38  C33  121.30  3.000
 O91  H17  C40  C42  121.21  3.000
 O91  H17  C40  C38  118.23  3.000
 O91  C42  C40  C38  120.56  3.000
 O91  C43  C42  C40  118.42  3.000
 O91  C43  C42  C32  119.29  3.000
 O91  C40  C42  C32  122.29  3.000
 O91  H18  C43  C45  119.84  3.000
 O91  H18  C43  C42  119.52  3.000
 O91  C45  C43  C42  120.64  3.000
 O91  H19  C45  C43  119.13  3.000
 O91  H19  C45  C33  119.61  3.000
 O91  C43  C45  C33  121.25  3.000
 O91  H20  N26  C32  127.11  3.000
 O91  H20  N26  C28  124.53  3.000
 O91  C32  N26  C28  108.34  3.000
 O91  C32  N31  C30  106.52  3.000
 O91  C03  O02  C01  118.32  3.000
 O91  C14  O13  C12  118.36  3.000
 O91  C18  O19  C20  114.46  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
 O91  CONST_01  C01  C07  C09  C10     0.00   0.0  0
 O91  CONST_02  C01  C18  C12  C10     0.00   0.0  0
 O91  CONST_03  C42  C32  N26  C28   180.00   0.0  0
 O91  CONST_04  N31  C32  N26  C28     0.00   0.0  0
 O91  CONST_05  C32  N31  C30  C28     0.00   0.0  0
 O91  CONST_06  C12  C10  C09  C07     0.00   0.0  0
 O91  CONST_07  C12  C18  C01  C07     0.00   0.0  0
 O91  CONST_08  C18  C01  C07  C09     0.00   0.0  0
 O91  CONST_09  C18  C12  C10  C09     0.00   0.0  0
 O91  CONST_10  C32  N26  C28  C30     0.00   0.0  0
 O91  CONST_11  C42  C32  N31  C30   180.00   0.0  0
 O91  CONST_12  N26  C32  N31  C30     0.00   0.0  0
 O91  CONST_13  C38  C40  C42  C32   180.00   0.0  0
 O91  CONST_14  C45  C43  C42  C32   180.00   0.0  0
 O91  CONST_15  C42  C40  C38  C33     0.00   0.0  0
 O91  CONST_16  C42  C43  C45  C33     0.00   0.0  0
 O91  CONST_17  C43  C45  C33  C38     0.00   0.0  0
 O91  CONST_18  C43  C42  C40  C38     0.00   0.0  0
 O91  CONST_19  C45  C33  C38  C40     0.00   0.0  0
 O91  CONST_20  C45  C43  C42  C40     0.00   0.0  0
 O91  CONST_21  N26  C32  C42  C40     0.00   0.0  0
 O91  CONST_22  N31  C32  C42  C40   180.00   0.0  0
 O91  CONST_23  N26  C32  C42  C43   180.00   0.0  0
 O91  CONST_24  N31  C32  C42  C43     0.00   0.0  0
 O91  CONST_25  N31  C30  C28  N26     0.00   0.0  0
 O91  CONST_26  O19  C18  C12  C10   180.00   0.0  0
 O91  CONST_27  N26  C28  C30  C24   180.00   0.0  0
 O91  CONST_28  C32  N31  C30  C24   180.00   0.0  0
 O91  CONST_29  C01  C07  C09  C24   180.00   0.0  0
 O91  CONST_30  C12  C10  C09  C24   180.00   0.0  0
 O91  CONST_31  O13  C12  C18  C01   180.00   0.0  0
 O91  CONST_32  O19  C18  C01  C07   180.00   0.0  0
 O91  CONST_33  O02  C01  C07  C09   180.00   0.0  0
 O91  CONST_34  O13  C12  C10  C09   180.00   0.0  0
 O91  CONST_35  O02  C01  C18  C12   180.00   0.0  0
 O91  CONST_36  C40  C38  C33  C34   180.00   0.0  0
 O91  CONST_37  C43  C45  C33  C34   180.00   0.0  0
 O91  CONST_38  H9   C07  C09  C10   180.00   0.0  0
 O91  CONST_39  H1   C10  C09  C07   180.00   0.0  0
 O91  CONST_40  H20  N26  C28  C30   180.00   0.0  0
 O91  CONST_41  H17  C40  C42  C32     0.00   0.0  0
 O91  CONST_42  H18  C43  C42  C32     0.00   0.0  0
 O91  CONST_43  H5   C28  N26  C32   180.00   0.0  0
 O91  CONST_44  H19  C45  C33  C38   180.00   0.0  0
 O91  CONST_45  H16  C38  C40  C42   180.00   0.0  0
 O91  Var_01    C30  C24  C09  C10  -162.63  30.0  2
 O91  Var_02    C09  C24  C30  C28  -172.83  30.0  2
 O91  Var_03    C01  C18  O19  C20   -90.45  30.0  1
 O91  Var_04    C07  C01  O02  C03    -0.87  30.0  2
 O91  Var_05    C18  C12  O13  C14   179.29  30.0  3
 O91  Var_06    H13  C34  C33  C38    96.04  30.0  2
 O91  Var_07    H6   C03  O02  C01  -179.05  30.0  3
 O91  Var_08    H10  C14  O13  C12  -179.74  30.0  3
 O91  Var_09    H2   C20  O19  C18  -178.73  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
 O91  plan-1  C24  0.020
 O91  plan-1  C28  0.020
 O91  plan-1  C30  0.020
 O91  plan-1  C32  0.020
 O91  plan-1  C42  0.020
 O91  plan-1  N26  0.020
 O91  plan-1  N31  0.020
 O91  plan-1  H5   0.020
 O91  plan-1  H20  0.020
 O91  plan-2  C10  0.020
 O91  plan-2  C24  0.020
 O91  plan-2  C01  0.020
 O91  plan-2  C07  0.020
 O91  plan-2  C09  0.020
 O91  plan-2  C12  0.020
 O91  plan-2  C18  0.020
 O91  plan-2  O02  0.020
 O91  plan-2  O13  0.020
 O91  plan-2  O19  0.020
 O91  plan-2  H1   0.020
 O91  plan-2  H9   0.020
 O91  plan-3  C32  0.020
 O91  plan-3  C33  0.020
 O91  plan-3  C34  0.020
 O91  plan-3  C38  0.020
 O91  plan-3  C40  0.020
 O91  plan-3  C42  0.020
 O91  plan-3  C43  0.020
 O91  plan-3  C45  0.020
 O91  plan-3  H16  0.020
 O91  plan-3  H17  0.020
 O91  plan-3  H18  0.020
 O91  plan-3  H19  0.020
 O91  plan-4  C24  0.020
 O91  plan-4  C09  0.020
 O91  plan-4  C30  0.020
 O91  plan-4  O25  0.020

