# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:28:51 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: [2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1c[nH]c(CCCc2ccccc2)n1
#
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
 OGY  OGY  '[2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol'  ligand  32  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OGY
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
 OGY  C10  C  CR6   0   0.138   3.0770   0.3844  -0.2431
 OGY  C13  C  CR16  0  -0.274   5.1990  -1.2654   0.5501
 OGY  C15  C  CR16  0  -0.317   3.6279  -0.5428  -1.1244
 OGY  O01  O  OH1   0  -0.670  -5.6290  -1.4849   0.4041
 OGY  C03  C  CR5   0   0.088  -3.5922  -0.4086  -0.0731
 OGY  C04  C  CR15  0  -0.135  -3.8669   0.6722   0.7137
 OGY  N05  N  NR15  0  -0.607  -2.7847   1.4992   0.5666
 OGY  C06  C  CR5   0   0.455  -1.9163   0.9104  -0.2789
 OGY  C07  C  CH2   0  -0.531  -0.6065   1.5051  -0.6661
 OGY  C08  C  CH2   0  -0.415   0.5781   0.6587  -0.1997
 OGY  C09  C  CH2   0  -0.511   1.9146   1.2427  -0.6559
 OGY  C11  C  CR16  0  -0.310   3.6051   0.4698   1.0444
 OGY  C12  C  CR16  0  -0.240   4.6556  -0.3468   1.4400
 OGY  C14  C  CR16  0  -0.240   4.6808  -1.3610  -0.7345
 OGY  N16  N  N     0  -0.477  -2.3804  -0.2488  -0.6846
 OGY  H1   H  HCR6  0   0.252   6.0219  -1.8988   0.8552
 OGY  H2   H  HCR6  0   0.245   3.2324  -0.6213  -2.1307
 OGY  H3   H  HOH1  0   0.460  -6.1066  -2.3173   0.3544
 OGY  H4   H  HCH2  0   0.210  -3.8564  -2.5119   0.0422
 OGY  H5   H  HCH2  0   0.206  -4.5809  -1.7675  -1.3731
 OGY  H6   H  HCR5  0   0.277  -4.7003   0.9251   1.3455
 OGY  H7   H  HNR5  0   0.412  -2.6622   2.3930   1.0151
 OGY  H8   H  HCH2  0   0.253  -0.5689   1.6080  -1.7542
 OGY  H9   H  HCH2  0   0.251  -0.5251   2.5154  -0.2578
 OGY  H10  H  HCH2  0   0.235   0.5632   0.5780   0.8908
 OGY  H11  H  HCH2  0   0.235   0.4698  -0.3568  -0.5884
 OGY  H12  H  HCH2  0   0.241   2.0306   2.2495  -0.2449
 OGY  H13  H  HCH2  0   0.241   1.9058   1.3493  -1.7441
 OGY  H14  H  HCR6  0   0.245   3.1903   1.1865   1.7444
 OGY  H15  H  HCR6  0   0.252   5.0530  -0.2635   2.4436
 OGY  H16  H  HCR6  0   0.252   5.0998  -2.0704  -1.4368
 OGY  C02  C  CH2   0  -0.224  -4.4172  -1.6297  -0.2951

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
 OGY  O01  C02  single    1.407  0.020  1.407
 OGY  C02  C03  single    1.490  0.020  1.490
 OGY  C03  C04  aromatic  1.365  0.020  1.365
 OGY  C03  N16  aromatic  1.367  0.020  1.367
 OGY  C04  N05  aromatic  1.370  0.020  1.370
 OGY  N16  C06  aromatic  1.313  0.020  1.313
 OGY  N05  C06  aromatic  1.347  0.020  1.347
 OGY  C08  C09  single    1.528  0.020  1.528
 OGY  C08  C07  single    1.529  0.020  1.529
 OGY  C06  C07  single    1.490  0.020  1.490
 OGY  C11  C12  aromatic  1.388  0.020  1.388
 OGY  C11  C10  aromatic  1.394  0.020  1.394
 OGY  C09  C10  single    1.503  0.020  1.503
 OGY  C12  C13  aromatic  1.390  0.020  1.390
 OGY  C10  C15  aromatic  1.393  0.020  1.393
 OGY  C13  C14  aromatic  1.388  0.020  1.388
 OGY  C15  C14  aromatic  1.389  0.020  1.389
 OGY  C13  H1   single    0.930  0.020  1.080
 OGY  C15  H2   single    0.930  0.020  1.080
 OGY  O01  H3   single    0.850  0.020  0.980
 OGY  C02  H4   single    0.970  0.020  1.090
 OGY  C02  H5   single    0.970  0.020  1.090
 OGY  C04  H6   single    0.930  0.020  1.080
 OGY  N05  H7   single    0.860  0.020  1.020
 OGY  C07  H8   single    0.970  0.020  1.090
 OGY  C07  H9   single    0.970  0.020  1.090
 OGY  C08  H10  single    0.970  0.020  1.090
 OGY  C08  H11  single    0.970  0.020  1.090
 OGY  C09  H12  single    0.970  0.020  1.090
 OGY  C09  H13  single    0.970  0.020  1.090
 OGY  C11  H14  single    0.930  0.020  1.080
 OGY  C12  H15  single    0.930  0.020  1.080
 OGY  C14  H16  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
 OGY  C11  C10  C09  120.77  3.000
 OGY  C09  C10  C15  120.82  3.000
 OGY  C11  C10  C15  118.38  3.000
 OGY  H1   C13  C14  120.28  3.000
 OGY  H1   C13  C12  120.24  3.000
 OGY  C14  C13  C12  119.48  3.000
 OGY  H2   C15  C14  119.63  3.000
 OGY  H2   C15  C10  119.43  3.000
 OGY  C14  C15  C10  120.95  3.000
 OGY  H3   O01  C02  108.26  3.000
 OGY  N16  C03  C04  110.10  3.000
 OGY  N16  C03  C02  121.34  3.000
 OGY  C04  C03  C02  128.56  3.000
 OGY  H6   C04  N05  122.21  3.000
 OGY  H6   C04  C03  132.88  3.000
 OGY  N05  C04  C03  104.90  3.000
 OGY  H7   N05  C06  126.06  3.000
 OGY  H7   N05  C04  125.72  3.000
 OGY  C06  N05  C04  108.22  3.000
 OGY  N16  C06  C07  125.66  3.000
 OGY  C07  C06  N05  123.73  3.000
 OGY  N16  C06  N05  110.60  3.000
 OGY  H9   C07  H8   106.39  3.000
 OGY  H9   C07  C08  109.89  3.000
 OGY  H8   C07  C08  109.21  3.000
 OGY  H9   C07  C06  109.72  3.000
 OGY  H8   C07  C06  109.06  3.000
 OGY  C08  C07  C06  112.39  3.000
 OGY  H11  C08  H10  106.55  3.000
 OGY  H11  C08  C09  109.61  3.000
 OGY  H10  C08  C09  109.74  3.000
 OGY  H11  C08  C07  109.22  3.000
 OGY  H10  C08  C07  109.54  3.000
 OGY  C09  C08  C07  112.02  3.000
 OGY  H13  C09  H12  106.57  3.000
 OGY  H13  C09  C08  109.11  3.000
 OGY  H12  C09  C08  109.41  3.000
 OGY  H13  C09  C10  109.59  3.000
 OGY  H12  C09  C10  109.91  3.000
 OGY  C08  C09  C10  112.10  3.000
 OGY  H14  C11  C12  119.63  3.000
 OGY  H14  C11  C10  119.46  3.000
 OGY  C12  C11  C10  120.91  3.000
 OGY  H15  C12  C11  119.79  3.000
 OGY  H15  C12  C13  120.06  3.000
 OGY  C11  C12  C13  120.15  3.000
 OGY  H16  C14  C15  119.81  3.000
 OGY  H16  C14  C13  120.06  3.000
 OGY  C15  C14  C13  120.13  3.000
 OGY  C06  N16  C03  106.17  3.000
 OGY  H5   C02  H4   106.06  3.000
 OGY  H5   C02  C03  109.35  3.000
 OGY  H4   C02  C03  109.25  3.000
 OGY  H5   C02  O01  111.85  3.000
 OGY  H4   C02  O01  111.71  3.000
 OGY  C03  C02  O01  108.58  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
 OGY  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 OGY  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 OGY  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 OGY  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 OGY  CONST_05  C06  N05  C04  C03     0.00   0.0  0
 OGY  CONST_06  N05  C06  N16  C03     0.00   0.0  0
 OGY  CONST_07  C06  N16  C03  C04     0.00   0.0  0
 OGY  CONST_08  N16  C06  N05  C04     0.00   0.0  0
 OGY  CONST_09  N16  C03  C04  N05     0.00   0.0  0
 OGY  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 OGY  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 OGY  CONST_12  N05  C04  C03  C02   180.00   0.0  0
 OGY  CONST_13  C06  N16  C03  C02   180.00   0.0  0
 OGY  CONST_14  C07  C06  N16  C03   180.00   0.0  0
 OGY  CONST_15  C07  C06  N05  C04   180.00   0.0  0
 OGY  CONST_16  C12  C11  C10  C09   180.00   0.0  0
 OGY  CONST_17  C14  C15  C10  C09   180.00   0.0  0
 OGY  CONST_18  H15  C12  C11  C10   180.00   0.0  0
 OGY  CONST_19  H16  C14  C15  C10   180.00   0.0  0
 OGY  CONST_20  H14  C11  C12  C13   180.00   0.0  0
 OGY  CONST_21  H2   C15  C14  C13   180.00   0.0  0
 OGY  CONST_22  H1   C13  C14  C15   180.00   0.0  0
 OGY  CONST_23  H7   N05  C04  C03   180.00   0.0  0
 OGY  CONST_24  H6   C04  N05  C06   180.00   0.0  0
 OGY  Var_01    C08  C09  C10  C15    96.32  30.0  2
 OGY  Var_02    C04  C03  C02  O01     3.20  30.0  2
 OGY  Var_03    C08  C07  C06  N05   116.10  30.0  2
 OGY  Var_04    C07  C08  C09  C10  -177.83  30.0  1
 OGY  Var_05    C09  C08  C07  C06   177.41  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
 OGY  plan-1  C03  0.020
 OGY  plan-1  C04  0.020
 OGY  plan-1  N05  0.020
 OGY  plan-1  C06  0.020
 OGY  plan-1  C07  0.020
 OGY  plan-1  N16  0.020
 OGY  plan-1  H6   0.020
 OGY  plan-1  H7   0.020
 OGY  plan-1  C02  0.020
 OGY  plan-2  C10  0.020
 OGY  plan-2  C13  0.020
 OGY  plan-2  C15  0.020
 OGY  plan-2  C09  0.020
 OGY  plan-2  C11  0.020
 OGY  plan-2  C12  0.020
 OGY  plan-2  C14  0.020
 OGY  plan-2  H1   0.020
 OGY  plan-2  H2   0.020
 OGY  plan-2  H14  0.020
 OGY  plan-2  H15  0.020
 OGY  plan-2  H16  0.020

