# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:55:02 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
#
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
 2RN  2RN  3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol  ligand  39  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2RN
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
 2RN  C01  C  CR16  0  -0.259   6.1605   0.2987   0.1677
 2RN  C02  C  CR16  0  -0.239   5.5234  -0.9013   0.4611
 2RN  C03  C  CR16  0  -0.292   4.1426  -0.9919   0.4018
 2RN  C04  C  CR6   0   0.027   3.3764   0.1197   0.0459
 2RN  C05  C  CR16  0  -0.308   4.0220   1.3200  -0.2530
 2RN  C06  C  CR16  0  -0.238   5.4047   1.4071  -0.1894
 2RN  C07  C  CR5   0   0.473   1.9237  -0.0051  -0.0139
 2RN  N08  N  NR15  0  -0.678   1.0703   1.0458  -0.0383
 2RN  C09  C  CR5   0   0.326  -0.2065   0.5688  -0.0844
 2RN  C10  C  CR5   0   0.109  -0.0637  -0.8052  -0.1084
 2RN  N11  N  N     0  -0.456   1.2589  -1.1328  -0.0543
 2RN  C12  C  CR6   0   0.098  -1.0762  -1.8517  -0.2243
 2RN  C13  C  CR16  0  -0.395  -2.3055  -1.6504  -0.8516
 2RN  C14  C  CR16  0  -0.062  -3.2002  -2.7037  -0.9381
 2RN  N15  N  N     0  -0.412  -2.9613  -3.9203  -0.4599
 2RN  C16  C  CR16  0  -0.064  -1.7846  -4.1160   0.1257
 2RN  C17  C  CR16  0  -0.370  -0.8198  -3.1327   0.2648
 2RN  C18  C  CR6   0   0.022  -1.3583   1.4697  -0.0652
 2RN  C19  C  CR16  0  -0.394  -2.4295   1.2119   0.7857
 2RN  C20  C  CR6   0   0.380  -3.5252   2.0685   0.8113
 2RN  C21  C  CR16  0  -0.386  -3.5426   3.1976  -0.0054
 2RN  C22  C  CR16  0  -0.230  -2.4658   3.4567  -0.8392
 2RN  C23  C  CR16  0  -0.331  -1.3739   2.6037  -0.8791
 2RN  O24  O  OH1   0  -0.631  -4.5324   1.7663   1.6522
 2RN  H1   H  HCR6  0   0.262   7.2392   0.3684   0.2148
 2RN  H2   H  HCR6  0   0.262   6.1045  -1.7701   0.7416
 2RN  H3   H  HCR6  0   0.256   3.6498  -1.9258   0.6382
 2RN  H4   H  HCR6  0   0.248   3.4591   2.1943  -0.5559
 2RN  H5   H  HCR6  0   0.263   5.8911   2.3435  -0.4286
 2RN  H6   H  HNR5  0   0.426   1.3123   2.0197   0.0674
 2RN  H8   H  HCR6  0   0.266  -2.5690  -0.6957  -1.2847
 2RN  H9   H  HCR6  0   0.262  -4.1563  -2.5544  -1.4279
 2RN  H10  H  HCR6  0   0.261  -1.5944  -5.1122   0.5102
 2RN  H11  H  HCR6  0   0.262   0.1182  -3.3622   0.7516
 2RN  H12  H  HCR6  0   0.265  -2.4108   0.3501   1.4415
 2RN  H13  H  HCR6  0   0.276  -4.3919   3.8708   0.0116
 2RN  H14  H  HCR6  0   0.266  -2.4846   4.3346  -1.4714
 2RN  H15  H  HCR6  0   0.257  -0.5517   2.8085  -1.5526
 2RN  H16  H  HOH1  0   0.476  -5.2199   2.4404   1.6103

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
 2RN  C06  C05  aromatic  1.387  0.020  1.387
 2RN  C06  C01  aromatic  1.388  0.020  1.388
 2RN  C05  C04  aromatic  1.395  0.020  1.395
 2RN  C01  C02  aromatic  1.390  0.020  1.390
 2RN  O24  C20  single    1.346  0.020  1.346
 2RN  C21  C20  aromatic  1.394  0.020  1.394
 2RN  C21  C22  aromatic  1.386  0.020  1.386
 2RN  C20  C19  aromatic  1.391  0.020  1.391
 2RN  C04  C07  single    1.459  0.020  1.459
 2RN  C04  C03  aromatic  1.396  0.020  1.396
 2RN  N08  C07  aromatic  1.354  0.020  1.354
 2RN  N08  C09  aromatic  1.364  0.020  1.364
 2RN  C02  C03  aromatic  1.385  0.020  1.385
 2RN  C22  C23  aromatic  1.386  0.020  1.386
 2RN  C19  C18  aromatic  1.392  0.020  1.392
 2RN  C23  C18  aromatic  1.396  0.020  1.396
 2RN  C18  C09  single    1.462  0.020  1.462
 2RN  C07  N11  aromatic  1.310  0.020  1.310
 2RN  C09  C10  aromatic  1.382  0.020  1.382
 2RN  N11  C10  aromatic  1.364  0.020  1.364
 2RN  C10  C12  single    1.461  0.020  1.461
 2RN  C12  C17  aromatic  1.395  0.020  1.395
 2RN  C12  C13  aromatic  1.395  0.020  1.395
 2RN  C17  C16  aromatic  1.385  0.020  1.385
 2RN  C13  C14  aromatic  1.385  0.020  1.385
 2RN  C16  N15  aromatic  1.329  0.020  1.329
 2RN  C14  N15  aromatic  1.329  0.020  1.329
 2RN  C01  H1   single    0.930  0.020  1.080
 2RN  C02  H2   single    0.930  0.020  1.080
 2RN  C03  H3   single    0.930  0.020  1.080
 2RN  C05  H4   single    0.930  0.020  1.080
 2RN  C06  H5   single    0.930  0.020  1.080
 2RN  N08  H6   single    0.860  0.020  1.020
 2RN  C13  H8   single    0.930  0.020  1.080
 2RN  C14  H9   single    0.930  0.020  1.080
 2RN  C16  H10  single    0.930  0.020  1.080
 2RN  C17  H11  single    0.930  0.020  1.080
 2RN  C19  H12  single    0.930  0.020  1.080
 2RN  C21  H13  single    0.930  0.020  1.080
 2RN  C22  H14  single    0.930  0.020  1.080
 2RN  C23  H15  single    0.930  0.020  1.080
 2RN  O24  H16  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
 2RN  H1   C01  C06  120.17  3.000
 2RN  H1   C01  C02  120.23  3.000
 2RN  C06  C01  C02  119.61  3.000
 2RN  H2   C02  C03  119.60  3.000
 2RN  H2   C02  C01  120.11  3.000
 2RN  C03  C02  C01  120.29  3.000
 2RN  H3   C03  C04  119.53  3.000
 2RN  H3   C03  C02  120.07  3.000
 2RN  C04  C03  C02  120.39  3.000
 2RN  C07  C04  C05  121.69  3.000
 2RN  C07  C04  C03  119.25  3.000
 2RN  C05  C04  C03  119.05  3.000
 2RN  H4   C05  C06  118.70  3.000
 2RN  H4   C05  C04  120.92  3.000
 2RN  C06  C05  C04  120.37  3.000
 2RN  H5   C06  C05  119.50  3.000
 2RN  H5   C06  C01  120.21  3.000
 2RN  C05  C06  C01  120.29  3.000
 2RN  N11  C07  N08  110.36  3.000
 2RN  N11  C07  C04  125.46  3.000
 2RN  N08  C07  C04  124.18  3.000
 2RN  H6   N08  C09  124.44  3.000
 2RN  H6   N08  C07  126.59  3.000
 2RN  C09  N08  C07  108.62  3.000
 2RN  C18  C09  C10  133.97  3.000
 2RN  C10  C09  N08  104.57  3.000
 2RN  C18  C09  N08  121.43  3.000
 2RN  C12  C10  N11  120.22  3.000
 2RN  C12  C10  C09  129.95  3.000
 2RN  N11  C10  C09  109.79  3.000
 2RN  C10  N11  C07  106.66  3.000
 2RN  C17  C12  C13  116.88  3.000
 2RN  C13  C12  C10  122.91  3.000
 2RN  C17  C12  C10  120.18  3.000
 2RN  H8   C13  C14  119.30  3.000
 2RN  H8   C13  C12  121.50  3.000
 2RN  C14  C13  C12  119.20  3.000
 2RN  H9   C14  N15  116.55  3.000
 2RN  H9   C14  C13  119.54  3.000
 2RN  N15  C14  C13  123.90  3.000
 2RN  C16  N15  C14  116.91  3.000
 2RN  H10  C16  C17  119.63  3.000
 2RN  H10  C16  N15  116.54  3.000
 2RN  C17  C16  N15  123.83  3.000
 2RN  H11  C17  C16  119.93  3.000
 2RN  H11  C17  C12  120.80  3.000
 2RN  C16  C17  C12  119.27  3.000
 2RN  C23  C18  C19  119.88  3.000
 2RN  C23  C18  C09  120.11  3.000
 2RN  C19  C18  C09  120.00  3.000
 2RN  H12  C19  C20  119.51  3.000
 2RN  H12  C19  C18  120.27  3.000
 2RN  C20  C19  C18  120.22  3.000
 2RN  O24  C20  C21  122.58  3.000
 2RN  C21  C20  C19  119.87  3.000
 2RN  O24  C20  C19  117.55  3.000
 2RN  H13  C21  C22  120.13  3.000
 2RN  H13  C21  C20  120.25  3.000
 2RN  C22  C21  C20  119.62  3.000
 2RN  H14  C22  C23  119.75  3.000
 2RN  H14  C22  C21  119.32  3.000
 2RN  C23  C22  C21  120.94  3.000
 2RN  H15  C23  C22  119.99  3.000
 2RN  H15  C23  C18  120.53  3.000
 2RN  C22  C23  C18  119.47  3.000
 2RN  H16  O24  C20  110.46  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
 2RN  CONST_01  C04  C05  C06  C01    0.00  0.0  0
 2RN  CONST_02  C04  C03  C02  C01    0.00  0.0  0
 2RN  CONST_03  C05  C06  C01  C02    0.00  0.0  0
 2RN  CONST_04  C05  C04  C03  C02    0.00  0.0  0
 2RN  CONST_05  C07  C04  C03  C02  180.00  0.0  0
 2RN  CONST_06  C06  C05  C04  C03    0.00  0.0  0
 2RN  CONST_09  C06  C01  C02  C03    0.00  0.0  0
 2RN  CONST_10  C09  N08  C07  C04  180.00  0.0  0
 2RN  CONST_11  C10  N11  C07  C04  180.00  0.0  0
 2RN  CONST_14  C07  C04  C05  C06  180.00  0.0  0
 2RN  CONST_15  C18  C09  N08  C07  180.00  0.0  0
 2RN  CONST_16  C10  C09  N08  C07    0.00  0.0  0
 2RN  CONST_17  C09  C10  N11  C07    0.00  0.0  0
 2RN  CONST_18  C12  C10  N11  C07  180.00  0.0  0
 2RN  CONST_19  C10  N11  C07  N08    0.00  0.0  0
 2RN  CONST_22  N11  C10  C09  N08    0.00  0.0  0
 2RN  CONST_23  C12  C10  C09  N08  180.00  0.0  0
 2RN  CONST_24  N11  C07  N08  C09    0.00  0.0  0
 2RN  CONST_25  C20  C19  C18  C09  180.00  0.0  0
 2RN  CONST_26  C22  C23  C18  C09  180.00  0.0  0
 2RN  CONST_31  C16  C17  C12  C10  180.00  0.0  0
 2RN  CONST_32  C14  C13  C12  C10  180.00  0.0  0
 2RN  CONST_33  C18  C09  C10  N11  180.00  0.0  0
 2RN  CONST_36  C18  C09  C10  C12    0.00  0.0  0
 2RN  CONST_37  N15  C16  C17  C12    0.00  0.0  0
 2RN  CONST_38  N15  C14  C13  C12    0.00  0.0  0
 2RN  CONST_39  C16  C17  C12  C13    0.00  0.0  0
 2RN  CONST_40  C16  N15  C14  C13    0.00  0.0  0
 2RN  CONST_41  C17  C12  C13  C14    0.00  0.0  0
 2RN  CONST_42  C17  C16  N15  C14    0.00  0.0  0
 2RN  CONST_43  C21  C20  C19  C18    0.00  0.0  0
 2RN  CONST_44  C21  C22  C23  C18    0.00  0.0  0
 2RN  CONST_45  C22  C21  C20  C19    0.00  0.0  0
 2RN  CONST_46  C22  C23  C18  C19    0.00  0.0  0
 2RN  CONST_47  C23  C22  C21  C20    0.00  0.0  0
 2RN  CONST_48  C23  C18  C19  C20    0.00  0.0  0
 2RN  CONST_49  O24  C20  C19  C18  180.00  0.0  0
 2RN  CONST_50  O24  C20  C21  C22  180.00  0.0  0
 2RN  CONST_51  H4   C05  C06  C01  180.00  0.0  0
 2RN  CONST_52  H3   C03  C02  C01  180.00  0.0  0
 2RN  CONST_53  H5   C06  C01  C02  180.00  0.0  0
 2RN  CONST_54  H1   C01  C02  C03  180.00  0.0  0
 2RN  CONST_55  H6   N08  C07  C04    0.00  0.0  0
 2RN  CONST_56  H2   C02  C03  C04  180.00  0.0  0
 2RN  CONST_57  H12  C19  C18  C09    0.00  0.0  0
 2RN  CONST_58  H15  C23  C18  C09    0.00  0.0  0
 2RN  CONST_59  H11  C17  C12  C10    0.00  0.0  0
 2RN  CONST_60  H8   C13  C12  C10    0.00  0.0  0
 2RN  CONST_61  H10  C16  C17  C12  180.00  0.0  0
 2RN  CONST_62  H9   C14  C13  C12  180.00  0.0  0
 2RN  CONST_63  H14  C22  C23  C18  180.00  0.0  0
 2RN  CONST_64  H13  C21  C20  C19  180.00  0.0  0

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
 2RN  plan-1  C04  0.020
 2RN  plan-1  C07  0.020
 2RN  plan-1  N08  0.020
 2RN  plan-1  C09  0.020
 2RN  plan-1  C10  0.020
 2RN  plan-1  N11  0.020
 2RN  plan-1  C12  0.020
 2RN  plan-1  C18  0.020
 2RN  plan-1  H6   0.020
 2RN  plan-2  C01  0.020
 2RN  plan-2  C02  0.020
 2RN  plan-2  C03  0.020
 2RN  plan-2  C04  0.020
 2RN  plan-2  C05  0.020
 2RN  plan-2  C06  0.020
 2RN  plan-2  C07  0.020
 2RN  plan-2  H1   0.020
 2RN  plan-2  H2   0.020
 2RN  plan-2  H3   0.020
 2RN  plan-2  H4   0.020
 2RN  plan-2  H5   0.020
 2RN  plan-3  C10  0.020
 2RN  plan-3  C12  0.020
 2RN  plan-3  C13  0.020
 2RN  plan-3  C14  0.020
 2RN  plan-3  N15  0.020
 2RN  plan-3  C16  0.020
 2RN  plan-3  C17  0.020
 2RN  plan-3  H8   0.020
 2RN  plan-3  H9   0.020
 2RN  plan-3  H10  0.020
 2RN  plan-3  H11  0.020
 2RN  plan-4  C09  0.020
 2RN  plan-4  C18  0.020
 2RN  plan-4  C19  0.020
 2RN  plan-4  C20  0.020
 2RN  plan-4  C21  0.020
 2RN  plan-4  C22  0.020
 2RN  plan-4  C23  0.020
 2RN  plan-4  O24  0.020
 2RN  plan-4  H12  0.020
 2RN  plan-4  H13  0.020
 2RN  plan-4  H14  0.020
 2RN  plan-4  H15  0.020

