# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:02:51 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2nc3ccc(O)cn3c2I
#
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
 5OR  5OR  2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol  ligand  27  18  .  2022-07-23  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_5OR
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
 5OR  O01  O  OH1   0  -0.628  -5.8459   1.1097   0.1424
 5OR  C02  C  CR6   0   0.349  -4.5039   1.0499   0.0637
 5OR  C03  C  CR16  0  -0.370  -3.8337   0.0506  -0.6366
 5OR  C04  C  CR16  0  -0.301  -2.4485   0.0403  -0.6783
 5OR  C05  C  CR6   0   0.012  -1.6988   1.0142  -0.0222
 5OR  C06  C  CR5   0   0.164  -0.2351   1.0367  -0.0541
 5OR  N07  N  N     0  -0.480   0.4364   2.2047  -0.1411
 5OR  C08  C  CR56  0   0.523   1.7224   1.8959  -0.1227
 5OR  C09  C  CR16  0  -0.374   2.8579   2.7221  -0.1902
 5OR  C10  C  CR16  0  -0.280   4.1000   2.1654  -0.1499
 5OR  C11  C  CR6   0   0.252   4.2491   0.7570  -0.0426
 5OR  O12  O  OH1   0  -0.627   5.4595   0.1703   0.0017
 5OR  C13  C  CR16  0  -0.076   3.1477  -0.0439   0.0186
 5OR  N14  N  N     0  -0.505   1.9082   0.5326  -0.0223
 5OR  C15  C  CR5   0  -0.081   0.6552  -0.0219   0.0252
 5OR  I16  I  I     0   0.126   0.3570  -2.0358   0.3491
 5OR  C17  C  CR16  0  -0.282  -2.3865   2.0211   0.6595
 5OR  C18  C  CR16  0  -0.326  -3.7677   2.0431   0.7090
 5OR  H1   H  HOH1  0   0.476  -6.2458   0.3663  -0.3231
 5OR  H2   H  HCR6  0   0.274  -4.3901  -0.7182  -1.1603
 5OR  H3   H  HCR6  0   0.256  -1.9576  -0.7301  -1.2577
 5OR  H4   H  HCR6  0   0.291   2.7200   3.7912  -0.2688
 5OR  H5   H  HCR6  0   0.295   4.9788   2.7967  -0.1999
 5OR  H6   H  HOH1  0   0.482   6.1579   0.8299  -0.0680
 5OR  H7   H  HCR6  0   0.309   3.2067  -1.1193   0.0947
 5OR  H8   H  HCR6  0   0.253  -1.8294   2.7988   1.1657
 5OR  H9   H  HCR6  0   0.266  -4.2820   2.8284   1.2488

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
 5OR  O12  C11  single    1.346  0.020  1.346
 5OR  C10  C11  aromatic  1.420  0.020  1.420
 5OR  C10  C09  aromatic  1.362  0.020  1.362
 5OR  C11  C13  aromatic  1.363  0.020  1.363
 5OR  C09  C08  aromatic  1.406  0.020  1.406
 5OR  C13  N14  aromatic  1.368  0.020  1.368
 5OR  C08  N14  aromatic  1.380  0.020  1.380
 5OR  C08  N07  aromatic  1.323  0.020  1.323
 5OR  N14  C15  aromatic  1.371  0.020  1.371
 5OR  N07  C06  aromatic  1.350  0.020  1.350
 5OR  C15  C06  aromatic  1.385  0.020  1.385
 5OR  C15  I16  single    2.061  0.020  2.061
 5OR  C06  C05  single    1.464  0.020  1.464
 5OR  C05  C17  aromatic  1.397  0.020  1.397
 5OR  C05  C04  aromatic  1.393  0.020  1.393
 5OR  C17  C18  aromatic  1.382  0.020  1.382
 5OR  C04  C03  aromatic  1.386  0.020  1.386
 5OR  C18  C02  aromatic  1.395  0.020  1.395
 5OR  C03  C02  aromatic  1.392  0.020  1.392
 5OR  C02  O01  single    1.346  0.020  1.346
 5OR  O01  H1   single    0.850  0.020  0.980
 5OR  C03  H2   single    0.930  0.020  1.080
 5OR  C04  H3   single    0.930  0.020  1.080
 5OR  C09  H4   single    0.930  0.020  1.080
 5OR  C10  H5   single    0.930  0.020  1.080
 5OR  O12  H6   single    0.850  0.020  0.980
 5OR  C13  H7   single    0.930  0.020  1.080
 5OR  C17  H8   single    0.930  0.020  1.080
 5OR  C18  H9   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
 5OR  H1   O01  C02  110.56  3.000
 5OR  C18  C02  C03  119.33  3.000
 5OR  C03  C02  O01  122.78  3.000
 5OR  C18  C02  O01  117.88  3.000
 5OR  H2   C03  C04  119.56  3.000
 5OR  H2   C03  C02  120.33  3.000
 5OR  C04  C03  C02  120.11  3.000
 5OR  H3   C04  C05  120.39  3.000
 5OR  H3   C04  C03  118.36  3.000
 5OR  C05  C04  C03  121.23  3.000
 5OR  C17  C05  C06  119.45  3.000
 5OR  C17  C05  C04  117.95  3.000
 5OR  C06  C05  C04  122.58  3.000
 5OR  C15  C06  N07  110.19  3.000
 5OR  C15  C06  C05  129.00  3.000
 5OR  N07  C06  C05  120.79  3.000
 5OR  C08  N07  C06  106.30  3.000
 5OR  N14  C08  C09  118.39  3.000
 5OR  N14  C08  N07  111.26  3.000
 5OR  C09  C08  N07  130.35  3.000
 5OR  H4   C09  C10  121.53  3.000
 5OR  H4   C09  C08  118.80  3.000
 5OR  C10  C09  C08  119.67  3.000
 5OR  H5   C10  C11  119.76  3.000
 5OR  H5   C10  C09  120.02  3.000
 5OR  C11  C10  C09  120.22  3.000
 5OR  C13  C11  O12  117.97  3.000
 5OR  C13  C11  C10  120.08  3.000
 5OR  O12  C11  C10  121.95  3.000
 5OR  H6   O12  C11  110.56  3.000
 5OR  H7   C13  N14  118.13  3.000
 5OR  H7   C13  C11  122.98  3.000
 5OR  N14  C13  C11  118.90  3.000
 5OR  C15  N14  C13  131.06  3.000
 5OR  C15  N14  C08  106.21  3.000
 5OR  C13  N14  C08  122.74  3.000
 5OR  I16  C15  N14  122.19  3.000
 5OR  I16  C15  C06  131.49  3.000
 5OR  N14  C15  C06  106.04  3.000
 5OR  H8   C17  C18  119.09  3.000
 5OR  H8   C17  C05  119.52  3.000
 5OR  C18  C17  C05  121.39  3.000
 5OR  H9   C18  C17  120.26  3.000
 5OR  H9   C18  C02  119.77  3.000
 5OR  C17  C18  C02  119.97  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
 5OR  CONST_01  C05  C17  C18  C02    0.00  0.0  0
 5OR  CONST_02  C05  C04  C03  C02    0.00  0.0  0
 5OR  CONST_03  C06  C05  C04  C03  180.00  0.0  0
 5OR  CONST_04  C17  C05  C04  C03    0.00  0.0  0
 5OR  CONST_05  C17  C18  C02  C03    0.00  0.0  0
 5OR  CONST_08  C18  C17  C05  C04    0.00  0.0  0
 5OR  CONST_09  C18  C02  C03  C04    0.00  0.0  0
 5OR  CONST_10  C08  N07  C06  C05  180.00  0.0  0
 5OR  CONST_11  N14  C15  C06  C05  180.00  0.0  0
 5OR  CONST_12  C09  C08  N07  C06  180.00  0.0  0
 5OR  CONST_13  N14  C08  N07  C06    0.00  0.0  0
 5OR  CONST_14  C13  N14  C15  C06  180.00  0.0  0
 5OR  CONST_15  C08  N14  C15  C06    0.00  0.0  0
 5OR  CONST_16  C18  C17  C05  C06  180.00  0.0  0
 5OR  CONST_17  C10  C09  C08  N07  180.00  0.0  0
 5OR  CONST_18  C13  N14  C08  N07  180.00  0.0  0
 5OR  CONST_19  C15  N14  C08  N07    0.00  0.0  0
 5OR  CONST_20  N14  C15  C06  N07    0.00  0.0  0
 5OR  CONST_22  C11  C10  C09  C08    0.00  0.0  0
 5OR  CONST_23  C11  C13  N14  C08    0.00  0.0  0
 5OR  CONST_24  C15  C06  N07  C08    0.00  0.0  0
 5OR  CONST_25  C13  C11  C10  C09    0.00  0.0  0
 5OR  CONST_26  C13  N14  C08  C09    0.00  0.0  0
 5OR  CONST_27  C15  N14  C08  C09  180.00  0.0  0
 5OR  CONST_28  N14  C13  C11  C10    0.00  0.0  0
 5OR  CONST_29  N14  C08  C09  C10    0.00  0.0  0
 5OR  CONST_30  C15  N14  C13  C11  180.00  0.0  0
 5OR  CONST_32  C17  C18  C02  O01  180.00  0.0  0
 5OR  CONST_33  C04  C03  C02  O01  180.00  0.0  0
 5OR  CONST_34  I16  C15  C06  C05    0.00  0.0  0
 5OR  CONST_35  I16  C15  C06  N07  180.00  0.0  0
 5OR  CONST_36  I16  C15  N14  C08  180.00  0.0  0
 5OR  CONST_37  O12  C11  C10  C09  180.00  0.0  0
 5OR  CONST_38  N14  C13  C11  O12  180.00  0.0  0
 5OR  CONST_39  I16  C15  N14  C13    0.00  0.0  0
 5OR  CONST_40  H8   C17  C18  C02  180.00  0.0  0
 5OR  CONST_41  H3   C04  C03  C02  180.00  0.0  0
 5OR  CONST_42  H9   C18  C02  C03  180.00  0.0  0
 5OR  CONST_43  H2   C03  C04  C05  180.00  0.0  0
 5OR  CONST_44  H4   C09  C08  N07    0.00  0.0  0
 5OR  CONST_45  H5   C10  C09  C08  180.00  0.0  0
 5OR  CONST_46  H7   C13  N14  C08  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
 5OR  plan-1  O01  0.020
 5OR  plan-1  C02  0.020
 5OR  plan-1  C03  0.020
 5OR  plan-1  C04  0.020
 5OR  plan-1  C05  0.020
 5OR  plan-1  C06  0.020
 5OR  plan-1  C17  0.020
 5OR  plan-1  C18  0.020
 5OR  plan-1  H2   0.020
 5OR  plan-1  H3   0.020
 5OR  plan-1  H8   0.020
 5OR  plan-1  H9   0.020
 5OR  plan-2  C05  0.020
 5OR  plan-2  C06  0.020
 5OR  plan-2  N07  0.020
 5OR  plan-2  C08  0.020
 5OR  plan-2  C09  0.020
 5OR  plan-2  C10  0.020
 5OR  plan-2  C11  0.020
 5OR  plan-2  O12  0.020
 5OR  plan-2  C13  0.020
 5OR  plan-2  N14  0.020
 5OR  plan-2  C15  0.020
 5OR  plan-2  I16  0.020
 5OR  plan-2  H4   0.020
 5OR  plan-2  H5   0.020
 5OR  plan-2  H7   0.020

