# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:55:21 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: [4-(2-phenylimidazol-1-yl)phenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)n2ccnc2c3ccccc3
#
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
 UG2  UG2  '[4-(2-phenylimidazol-1-yl)phenyl]methanol'  ligand  33  19  .  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_UG2
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
 UG2  C01  C  CH2   0  -0.180  -21.3068  -20.8961  -4.1403
 UG2  C02  C  CR6   0   0.045  -22.1330  -21.2972  -2.9491
 UG2  C03  C  CR16  0  -0.286  -21.7564  -20.8540  -1.6824
 UG2  C04  C  CR16  0  -0.242  -22.5059  -21.1667  -0.5623
 UG2  C05  C  CR6   0   0.258  -23.6414  -21.9552  -0.6984
 UG2  C07  C  CR5   0   0.417  -23.9931  -22.9039   1.5881
 UG2  C08  C  CR6   0   0.029  -22.6567  -23.4685   1.7956
 UG2  C09  C  CR16  0  -0.285  -22.0671  -23.3592   3.0555
 UG2  C10  C  CR16  0  -0.241  -20.8169  -23.9074   3.2975
 UG2  C11  C  CR16  0  -0.258  -20.1389  -24.5739   2.2851
 UG2  C12  C  CR16  0  -0.240  -20.7238  -24.6960   1.0315
 UG2  C13  C  CR16  0  -0.282  -21.9751  -24.1509   0.7867
 UG2  C15  C  CR15  0  -0.216  -26.0357  -22.3467   1.8922
 UG2  C16  C  CR15  0  -0.115  -25.7222  -21.9360   0.6317
 UG2  C17  C  CR16  0  -0.249  -24.0301  -22.4058  -1.9495
 UG2  C18  C  CR16  0  -0.299  -23.2814  -22.0709  -3.0701
 UG2  N06  N  NR5   0  -0.545  -24.4115  -22.2913   0.4430
 UG2  N14  N  N     0  -0.446  -24.9582  -22.9441   2.4749
 UG2  O1   O  OH1   0  -0.661  -21.6136  -21.7109  -5.2406
 UG2  H1   H  HCH2  0   0.224  -21.5062  -19.8374  -4.3557
 UG2  H2   H  HCH2  0   0.216  -20.2447  -20.9580  -3.8695
 UG2  H3   H  HCR6  0   0.258  -20.8660  -20.2467  -1.5679
 UG2  H4   H  HCR6  0   0.273  -22.2072  -20.8044   0.4128
 UG2  H5   H  HCR6  0   0.252  -22.5893  -22.8344   3.8451
 UG2  H6   H  HCR6  0   0.258  -20.3695  -23.8091   4.2780
 UG2  H7   H  HCR6  0   0.258  -19.1617  -24.9996   2.4734
 UG2  H8   H  HCR6  0   0.258  -20.2086  -25.2253   0.2406
 UG2  H9   H  HCR6  0   0.262  -22.4238  -24.2778  -0.1896
 UG2  H10  H  HCR5  0   0.253  -26.9797  -22.2458   2.4046
 UG2  H11  H  HCR5  0   0.294  -26.2851  -21.4155  -0.1250
 UG2  H12  H  HCR6  0   0.271  -24.9106  -23.0276  -2.0514
 UG2  H13  H  HCR6  0   0.260  -23.6004  -22.4300  -4.0386
 UG2  H14  H  HOH1  0   0.460  -21.1780  -21.3467  -6.0163

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
 UG2  C01  C02  single    1.504  0.020  1.504
 UG2  C18  C02  aromatic  1.390  0.020  1.390
 UG2  C18  C17  aromatic  1.389  0.020  1.389
 UG2  C02  C03  aromatic  1.394  0.020  1.394
 UG2  C17  C05  aromatic  1.385  0.020  1.385
 UG2  C03  C04  aromatic  1.384  0.020  1.384
 UG2  C05  C04  aromatic  1.389  0.020  1.389
 UG2  C05  N06  single    1.417  0.020  1.417
 UG2  N06  C16  aromatic  1.371  0.020  1.371
 UG2  N06  C07  aromatic  1.364  0.020  1.364
 UG2  C16  C15  aromatic  1.362  0.020  1.362
 UG2  C13  C12  aromatic  1.387  0.020  1.387
 UG2  C13  C08  aromatic  1.396  0.020  1.396
 UG2  C12  C11  aromatic  1.389  0.020  1.389
 UG2  C07  C08  single    1.466  0.020  1.466
 UG2  C07  N14  aromatic  1.311  0.020  1.311
 UG2  C08  C09  aromatic  1.395  0.020  1.395
 UG2  C15  N14  aromatic  1.363  0.020  1.363
 UG2  C11  C10  aromatic  1.389  0.020  1.389
 UG2  C09  C10  aromatic  1.386  0.020  1.386
 UG2  C01  O1   single    1.403  0.020  1.403
 UG2  C01  H1   single    0.970  0.020  1.090
 UG2  C01  H2   single    0.970  0.020  1.090
 UG2  C03  H3   single    0.930  0.020  1.080
 UG2  C04  H4   single    0.930  0.020  1.080
 UG2  C09  H5   single    0.930  0.020  1.080
 UG2  C10  H6   single    0.930  0.020  1.080
 UG2  C11  H7   single    0.930  0.020  1.080
 UG2  C12  H8   single    0.930  0.020  1.080
 UG2  C13  H9   single    0.930  0.020  1.080
 UG2  C15  H10  single    0.930  0.020  1.080
 UG2  C16  H11  single    0.930  0.020  1.080
 UG2  C17  H12  single    0.930  0.020  1.080
 UG2  C18  H13  single    0.930  0.020  1.080
 UG2  O1   H14  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
 UG2  H2   C01  H1   106.16  3.000
 UG2  H2   C01  O1   111.85  3.000
 UG2  H1   C01  O1   111.48  3.000
 UG2  H2   C01  C02  108.73  3.000
 UG2  H1   C01  C02  108.21  3.000
 UG2  O1   C01  C02  110.25  3.000
 UG2  C18  C02  C03  118.64  3.000
 UG2  C03  C02  C01  119.11  3.000
 UG2  C18  C02  C01  122.23  3.000
 UG2  H3   C03  C04  119.09  3.000
 UG2  H3   C03  C02  119.74  3.000
 UG2  C04  C03  C02  121.17  3.000
 UG2  H4   C04  C05  120.26  3.000
 UG2  H4   C04  C03  120.28  3.000
 UG2  C05  C04  C03  119.46  3.000
 UG2  N06  C05  C17  119.85  3.000
 UG2  N06  C05  C04  119.99  3.000
 UG2  C17  C05  C04  120.16  3.000
 UG2  N14  C07  N06  110.83  3.000
 UG2  N14  C07  C08  124.30  3.000
 UG2  N06  C07  C08  124.85  3.000
 UG2  C13  C08  C09  118.99  3.000
 UG2  C09  C08  C07  118.89  3.000
 UG2  C13  C08  C07  122.09  3.000
 UG2  H5   C09  C10  119.96  3.000
 UG2  H5   C09  C08  119.53  3.000
 UG2  C10  C09  C08  120.51  3.000
 UG2  H6   C10  C11  120.15  3.000
 UG2  H6   C10  C09  119.67  3.000
 UG2  C11  C10  C09  120.18  3.000
 UG2  H7   C11  C12  120.18  3.000
 UG2  H7   C11  C10  120.17  3.000
 UG2  C12  C11  C10  119.64  3.000
 UG2  H8   C12  C13  119.53  3.000
 UG2  H8   C12  C11  120.14  3.000
 UG2  C13  C12  C11  120.32  3.000
 UG2  H9   C13  C12  119.17  3.000
 UG2  H9   C13  C08  120.47  3.000
 UG2  C12  C13  C08  120.35  3.000
 UG2  H10  C15  N14  121.99  3.000
 UG2  H10  C15  C16  127.78  3.000
 UG2  N14  C15  C16  110.24  3.000
 UG2  H11  C16  N06  121.88  3.000
 UG2  H11  C16  C15  132.49  3.000
 UG2  N06  C16  C15  105.61  3.000
 UG2  H12  C17  C18  120.06  3.000
 UG2  H12  C17  C05  120.00  3.000
 UG2  C18  C17  C05  119.94  3.000
 UG2  H13  C18  C17  118.93  3.000
 UG2  H13  C18  C02  120.44  3.000
 UG2  C17  C18  C02  120.62  3.000
 UG2  C16  N06  C07  107.10  3.000
 UG2  C07  N06  C05  128.00  3.000
 UG2  C16  N06  C05  124.66  3.000
 UG2  C15  N14  C07  106.22  3.000
 UG2  H14  O1   C01  108.28  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
 UG2  CONST_01  C05  C17  C18  C02    0.00   0.0  0
 UG2  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 UG2  CONST_03  C17  C18  C02  C03    0.00   0.0  0
 UG2  CONST_04  C17  C05  C04  C03    0.00   0.0  0
 UG2  CONST_05  N06  C05  C04  C03  180.00   0.0  0
 UG2  CONST_06  C18  C02  C03  C04    0.00   0.0  0
 UG2  CONST_07  C18  C17  C05  C04    0.00   0.0  0
 UG2  CONST_10  C15  C16  N06  C05  180.00   0.0  0
 UG2  CONST_11  C08  C07  N06  C05    0.00   0.0  0
 UG2  CONST_12  N14  C07  N06  C05  180.00   0.0  0
 UG2  CONST_14  C15  C16  N06  C07    0.00   0.0  0
 UG2  CONST_15  C12  C13  C08  C07  180.00   0.0  0
 UG2  CONST_16  C10  C09  C08  C07  180.00   0.0  0
 UG2  CONST_17  C16  C15  N14  C07    0.00   0.0  0
 UG2  CONST_18  C11  C12  C13  C08    0.00   0.0  0
 UG2  CONST_19  C16  N06  C07  C08  180.00   0.0  0
 UG2  CONST_20  C15  N14  C07  C08  180.00   0.0  0
 UG2  CONST_21  C11  C10  C09  C08    0.00   0.0  0
 UG2  CONST_22  C12  C13  C08  C09    0.00   0.0  0
 UG2  CONST_25  C12  C11  C10  C09    0.00   0.0  0
 UG2  CONST_26  C13  C12  C11  C10    0.00   0.0  0
 UG2  CONST_27  C13  C08  C09  C10    0.00   0.0  0
 UG2  CONST_30  N06  C07  N14  C15    0.00   0.0  0
 UG2  CONST_32  N14  C07  N06  C16    0.00   0.0  0
 UG2  CONST_33  N06  C05  C17  C18  180.00   0.0  0
 UG2  CONST_34  N14  C15  C16  N06    0.00   0.0  0
 UG2  CONST_35  C17  C18  C02  C01  180.00   0.0  0
 UG2  CONST_36  C04  C03  C02  C01  180.00   0.0  0
 UG2  CONST_37  H12  C17  C18  C02  180.00   0.0  0
 UG2  CONST_38  H4   C04  C03  C02  180.00   0.0  0
 UG2  CONST_39  H13  C18  C02  C03  180.00   0.0  0
 UG2  CONST_40  H3   C03  C04  C05  180.00   0.0  0
 UG2  CONST_41  H11  C16  N06  C05    0.00   0.0  0
 UG2  CONST_42  H9   C13  C08  C07    0.00   0.0  0
 UG2  CONST_43  H5   C09  C08  C07    0.00   0.0  0
 UG2  CONST_44  H10  C15  N14  C07  180.00   0.0  0
 UG2  CONST_45  H8   C12  C13  C08  180.00   0.0  0
 UG2  CONST_46  H6   C10  C09  C08  180.00   0.0  0
 UG2  CONST_47  H7   C11  C10  C09  180.00   0.0  0
 UG2  Var_01    O1   C01  C02  C03  164.02  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
 UG2  plan-1  C05  0.020
 UG2  plan-1  C07  0.020
 UG2  plan-1  C08  0.020
 UG2  plan-1  C15  0.020
 UG2  plan-1  C16  0.020
 UG2  plan-1  N06  0.020
 UG2  plan-1  N14  0.020
 UG2  plan-1  H10  0.020
 UG2  plan-1  H11  0.020
 UG2  plan-2  C07  0.020
 UG2  plan-2  C08  0.020
 UG2  plan-2  C09  0.020
 UG2  plan-2  C10  0.020
 UG2  plan-2  C11  0.020
 UG2  plan-2  C12  0.020
 UG2  plan-2  C13  0.020
 UG2  plan-2  H5   0.020
 UG2  plan-2  H6   0.020
 UG2  plan-2  H7   0.020
 UG2  plan-2  H8   0.020
 UG2  plan-2  H9   0.020
 UG2  plan-3  C01  0.020
 UG2  plan-3  C02  0.020
 UG2  plan-3  C03  0.020
 UG2  plan-3  C04  0.020
 UG2  plan-3  C05  0.020
 UG2  plan-3  C17  0.020
 UG2  plan-3  C18  0.020
 UG2  plan-3  N06  0.020
 UG2  plan-3  H3   0.020
 UG2  plan-3  H4   0.020
 UG2  plan-3  H12  0.020
 UG2  plan-3  H13  0.020

