# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:44:33 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-(2,7-phenanthrolin-9-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2cnc3ccc4ccncc4c3c2
#
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
 9HP  9HP  4-(2,7-phenanthrolin-9-yl)phenol  ligand  33  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9HP
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
 9HP  C1   C  CR66  0  -0.008  -0.5125   0.0772  -2.5225
 9HP  C2   C  CR66  0   0.190   0.0751   0.0071  -3.8009
 9HP  C3   C  CR16  0  -0.379  -0.7697   0.0621  -4.9208
 9HP  C4   C  CR16  0  -0.071  -2.1226   0.1850  -4.7334
 9HP  N5   N  N     0  -0.401  -2.6922   0.2578  -3.5204
 9HP  C6   C  CR16  0  -0.125  -1.9123   0.2051  -2.4658
 9HP  C10  C  CR66  0   0.099   0.3278   0.0178  -1.3500
 9HP  C11  C  CR66  0   0.178   1.7222  -0.0945  -1.5182
 9HP  C12  C  CR16  0  -0.289   2.2822  -0.1577  -2.8324
 9HP  C13  C  CR16  0  -0.313   1.4940  -0.1127  -3.9296
 9HP  C16  C  CR16  0  -0.283  -0.1591   0.0717  -0.0364
 9HP  C17  C  CR6   0   0.031   0.7088   0.0119   1.0339
 9HP  C18  C  CR16  0  -0.125   2.0829  -0.1010   0.7370
 9HP  N19  N  N     0  -0.422   2.5707  -0.1504  -0.4758
 9HP  C22  C  CR16  0  -0.369  -1.3934  -0.5499   4.1139
 9HP  C23  C  CR16  0  -0.295  -0.9449  -0.5814   2.8044
 9HP  C24  C  CR6   0   0.059   0.2399   0.0501   2.4271
 9HP  C25  C  CR16  0  -0.293   0.9659   0.7182   3.4161
 9HP  C26  C  CR16  0  -0.323   0.5287   0.7590   4.7276
 9HP  C27  C  CR6   0   0.351  -0.6579   0.1225   5.0873
 9HP  O32  O  OH1   0  -0.627  -1.0422   0.1869   6.3746
 9HP  HC3  H  HCR6  0   0.273  -0.3575   0.0089  -5.9200
 9HP  HC4  H  HCR6  0   0.269  -2.7937   0.2312  -5.5827
 9HP  HC6  H  HCR6  0   0.264  -2.4162   0.2705  -1.5078
 9HP  H12  H  HCR6  0   0.271   3.3576  -0.2433  -2.9200
 9HP  H13  H  HCR6  0   0.268   1.9253  -0.1641  -4.9212
 9HP  H16  H  HCR6  0   0.266  -1.2203   0.1778   0.1465
 9HP  H18  H  HCR6  0   0.265   2.8016  -0.1723   1.5469
 9HP  H23  H  HCR6  0   0.261  -1.5235  -1.1318   2.0728
 9HP  H25  H  HCR6  0   0.259   1.8810   1.2380   3.1607
 9HP  H26  H  HCR6  0   0.268   1.1020   1.2918   5.4756
 9HP  H32  H  HOH1  0   0.476  -1.8700  -0.2895   6.5039
 9HP  H22  H  HCR6  0   0.276  -2.3139  -1.0584   4.3770

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
 9HP  C1   C2   aromatic  1.409  0.020  1.409
 9HP  C1   C6   aromatic  1.407  0.020  1.407
 9HP  C1   C10  aromatic  1.444  0.020  1.444
 9HP  C2   C3   aromatic  1.404  0.020  1.404
 9HP  C2   C13  aromatic  1.430  0.020  1.430
 9HP  C3   C4   aromatic  1.371  0.020  1.371
 9HP  C3   HC3  single    0.930  0.020  1.080
 9HP  C4   N5   aromatic  1.342  0.020  1.342
 9HP  C4   HC4  single    0.930  0.020  1.080
 9HP  N5   C6   aromatic  1.313  0.020  1.313
 9HP  C6   HC6  single    0.930  0.020  1.080
 9HP  C10  C11  aromatic  1.409  0.020  1.409
 9HP  C10  C16  aromatic  1.402  0.020  1.402
 9HP  C11  C12  aromatic  1.430  0.020  1.430
 9HP  C11  N19  aromatic  1.345  0.020  1.345
 9HP  C12  C13  aromatic  1.352  0.020  1.352
 9HP  C12  H12  single    0.930  0.020  1.080
 9HP  C13  H13  single    0.930  0.020  1.080
 9HP  C16  C17  aromatic  1.379  0.020  1.379
 9HP  C16  H16  single    0.930  0.020  1.080
 9HP  C17  C18  aromatic  1.410  0.020  1.410
 9HP  C17  C24  single    1.470  0.020  1.470
 9HP  C18  N19  aromatic  1.308  0.020  1.308
 9HP  C18  H18  single    0.930  0.020  1.080
 9HP  C22  C23  aromatic  1.385  0.020  1.385
 9HP  C22  C27  aromatic  1.393  0.020  1.393
 9HP  C22  H22  single    0.930  0.020  1.080
 9HP  C23  C24  aromatic  1.395  0.020  1.395
 9HP  C23  H23  single    0.930  0.020  1.080
 9HP  C24  C25  aromatic  1.397  0.020  1.397
 9HP  C25  C26  aromatic  1.383  0.020  1.383
 9HP  C25  H25  single    0.930  0.020  1.080
 9HP  C26  C27  aromatic  1.394  0.020  1.394
 9HP  C26  H26  single    0.930  0.020  1.080
 9HP  C27  O32  single    1.345  0.020  1.345
 9HP  O32  H32  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
 9HP  C10  C1   C6   123.38  3.000
 9HP  C10  C1   C2   119.49  3.000
 9HP  C6   C1   C2   117.14  3.000
 9HP  C13  C2   C3   121.92  3.000
 9HP  C13  C2   C1   119.98  3.000
 9HP  C3   C2   C1   118.10  3.000
 9HP  HC3  C3   C4   120.42  3.000
 9HP  HC3  C3   C2   120.36  3.000
 9HP  C4   C3   C2   119.22  3.000
 9HP  HC4  C4   N5   116.31  3.000
 9HP  HC4  C4   C3   120.52  3.000
 9HP  N5   C4   C3   123.17  3.000
 9HP  C6   N5   C4   118.15  3.000
 9HP  HC6  C6   N5   115.55  3.000
 9HP  HC6  C6   C1   120.23  3.000
 9HP  N5   C6   C1   124.22  3.000
 9HP  C16  C10  C11  117.29  3.000
 9HP  C16  C10  C1   123.86  3.000
 9HP  C11  C10  C1   118.84  3.000
 9HP  N19  C11  C12  117.60  3.000
 9HP  N19  C11  C10  122.35  3.000
 9HP  C12  C11  C10  120.05  3.000
 9HP  H12  C12  C13  121.09  3.000
 9HP  H12  C12  C11  117.84  3.000
 9HP  C13  C12  C11  121.07  3.000
 9HP  H13  C13  C12  120.63  3.000
 9HP  H13  C13  C2   118.80  3.000
 9HP  C12  C13  C2   120.56  3.000
 9HP  H16  C16  C17  119.36  3.000
 9HP  H16  C16  C10  120.18  3.000
 9HP  C17  C16  C10  120.46  3.000
 9HP  C24  C17  C18  120.81  3.000
 9HP  C24  C17  C16  122.24  3.000
 9HP  C18  C17  C16  116.95  3.000
 9HP  H18  C18  N19  116.26  3.000
 9HP  H18  C18  C17  119.56  3.000
 9HP  N19  C18  C17  124.16  3.000
 9HP  C18  N19  C11  118.79  3.000
 9HP  H22  C22  C27  120.34  3.000
 9HP  H22  C22  C23  119.60  3.000
 9HP  C27  C22  C23  120.05  3.000
 9HP  H23  C23  C24  120.09  3.000
 9HP  H23  C23  C22  118.51  3.000
 9HP  C24  C23  C22  121.39  3.000
 9HP  C25  C24  C23  117.81  3.000
 9HP  C25  C24  C17  121.16  3.000
 9HP  C23  C24  C17  121.03  3.000
 9HP  H25  C25  C26  118.46  3.000
 9HP  H25  C25  C24  120.11  3.000
 9HP  C26  C25  C24  121.41  3.000
 9HP  H26  C26  C27  119.82  3.000
 9HP  H26  C26  C25  120.16  3.000
 9HP  C27  C26  C25  120.02  3.000
 9HP  O32  C27  C26  117.93  3.000
 9HP  O32  C27  C22  122.76  3.000
 9HP  C26  C27  C22  119.31  3.000
 9HP  H32  O32  C27  110.49  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
 9HP  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 9HP  CONST_02  C12  C13  C2   C1     0.00  0.0  0
 9HP  CONST_03  C4   N5   C6   C1     0.00  0.0  0
 9HP  CONST_04  C12  C11  C10  C1     0.00  0.0  0
 9HP  CONST_05  N19  C11  C10  C1   180.00  0.0  0
 9HP  CONST_06  C17  C16  C10  C1   180.00  0.0  0
 9HP  CONST_07  N5   C6   C1   C2     0.00  0.0  0
 9HP  CONST_08  C11  C10  C1   C2     0.00  0.0  0
 9HP  CONST_09  C16  C10  C1   C2   180.00  0.0  0
 9HP  CONST_10  N5   C4   C3   C2     0.00  0.0  0
 9HP  CONST_11  C11  C12  C13  C2     0.00  0.0  0
 9HP  CONST_12  C6   C1   C2   C3     0.00  0.0  0
 9HP  CONST_13  C10  C1   C2   C3   180.00  0.0  0
 9HP  CONST_14  C12  C13  C2   C3   180.00  0.0  0
 9HP  CONST_15  C6   N5   C4   C3     0.00  0.0  0
 9HP  CONST_16  C13  C2   C3   C4   180.00  0.0  0
 9HP  CONST_17  C10  C1   C6   N5   180.00  0.0  0
 9HP  CONST_18  C13  C2   C1   C6   180.00  0.0  0
 9HP  CONST_19  C11  C10  C1   C6   180.00  0.0  0
 9HP  CONST_20  C16  C10  C1   C6     0.00  0.0  0
 9HP  CONST_21  C13  C2   C1   C10    0.00  0.0  0
 9HP  CONST_22  C13  C12  C11  C10    0.00  0.0  0
 9HP  CONST_23  C18  N19  C11  C10    0.00  0.0  0
 9HP  CONST_24  C18  C17  C16  C10    0.00  0.0  0
 9HP  CONST_25  C24  C17  C16  C10  180.00  0.0  0
 9HP  CONST_26  C17  C16  C10  C11    0.00  0.0  0
 9HP  CONST_27  C17  C18  N19  C11    0.00  0.0  0
 9HP  CONST_28  C16  C10  C11  C12  180.00  0.0  0
 9HP  CONST_29  C18  N19  C11  C12  180.00  0.0  0
 9HP  CONST_30  N19  C11  C12  C13  180.00  0.0  0
 9HP  CONST_31  N19  C11  C10  C16    0.00  0.0  0
 9HP  CONST_32  N19  C18  C17  C16    0.00  0.0  0
 9HP  CONST_35  C22  C23  C24  C17  180.00  0.0  0
 9HP  CONST_36  C26  C25  C24  C17  180.00  0.0  0
 9HP  CONST_39  C24  C17  C18  N19  180.00  0.0  0
 9HP  CONST_40  C25  C24  C23  C22    0.00  0.0  0
 9HP  CONST_41  C25  C26  C27  C22    0.00  0.0  0
 9HP  CONST_42  C26  C27  C22  C23    0.00  0.0  0
 9HP  CONST_43  C26  C25  C24  C23    0.00  0.0  0
 9HP  CONST_44  C27  C22  C23  C24    0.00  0.0  0
 9HP  CONST_45  C27  C26  C25  C24    0.00  0.0  0
 9HP  CONST_46  O32  C27  C22  C23  180.00  0.0  0
 9HP  CONST_47  O32  C27  C26  C25  180.00  0.0  0
 9HP  CONST_48  HC3  C3   C2   C1   180.00  0.0  0
 9HP  CONST_49  H13  C13  C2   C1   180.00  0.0  0
 9HP  CONST_50  H16  C16  C10  C1     0.00  0.0  0
 9HP  CONST_51  HC6  C6   C1   C2   180.00  0.0  0
 9HP  CONST_52  HC4  C4   C3   C2   180.00  0.0  0
 9HP  CONST_53  H12  C12  C13  C2   180.00  0.0  0
 9HP  CONST_54  H18  C18  N19  C11  180.00  0.0  0
 9HP  CONST_55  H23  C23  C24  C17    0.00  0.0  0
 9HP  CONST_56  H25  C25  C24  C17    0.00  0.0  0
 9HP  CONST_57  H26  C26  C27  C22  180.00  0.0  0
 9HP  CONST_58  H22  C22  C23  C24  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
 9HP  plan-1  C17  0.020
 9HP  plan-1  C22  0.020
 9HP  plan-1  C23  0.020
 9HP  plan-1  C24  0.020
 9HP  plan-1  C25  0.020
 9HP  plan-1  C26  0.020
 9HP  plan-1  C27  0.020
 9HP  plan-1  O32  0.020
 9HP  plan-1  H23  0.020
 9HP  plan-1  H25  0.020
 9HP  plan-1  H26  0.020
 9HP  plan-1  H22  0.020
 9HP  plan-2  C1   0.020
 9HP  plan-2  C2   0.020
 9HP  plan-2  C3   0.020
 9HP  plan-2  C4   0.020
 9HP  plan-2  N5   0.020
 9HP  plan-2  C6   0.020
 9HP  plan-2  C10  0.020
 9HP  plan-2  C11  0.020
 9HP  plan-2  C12  0.020
 9HP  plan-2  C13  0.020
 9HP  plan-2  C16  0.020
 9HP  plan-2  C17  0.020
 9HP  plan-2  C18  0.020
 9HP  plan-2  N19  0.020
 9HP  plan-2  C24  0.020
 9HP  plan-2  HC3  0.020
 9HP  plan-2  HC4  0.020
 9HP  plan-2  HC6  0.020
 9HP  plan-2  H12  0.020
 9HP  plan-2  H13  0.020
 9HP  plan-2  H16  0.020
 9HP  plan-2  H18  0.020

