# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:34:40 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1O)c2ccnc3cc(O)ccc23
#
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
 7VF  7VF  4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol  ligand  32  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7VF
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
 7VF  O1   O  OH1   0  -0.611   4.9146   1.5114  -0.3701
 7VF  C8   C  CR6   0   0.313   3.7098   0.9107  -0.2940
 7VF  C7   C  CR6   0   0.020   3.4553  -0.1543   0.5765
 7VF  C11  C  CH3   0  -0.745   4.5345  -0.6834   1.4749
 7VF  C6   C  CR16  0  -0.322   2.1813  -0.7059   0.5825
 7VF  C10  C  CR16  0  -0.299   2.7054   1.3910  -1.1275
 7VF  C9   C  CR16  0  -0.292   1.4446   0.8247  -1.0978
 7VF  C5   C  CR6   0   0.036   1.1585  -0.2336  -0.2371
 7VF  C2   C  CR6   0   0.197  -0.1644  -0.8851  -0.2265
 7VF  C3   C  CR16  0  -0.387  -0.2622  -2.2458  -0.3847
 7VF  C4   C  CR16  0  -0.057  -1.5290  -2.8538  -0.4081
 7VF  N    N  N     0  -0.447  -2.6575  -2.2084  -0.2975
 7VF  C    C  CR66  0   0.028  -1.3737  -0.1540  -0.0627
 7VF  C12  C  CR16  0  -0.310  -1.4243   1.2340   0.1927
 7VF  C13  C  CR16  0  -0.355  -2.6169   1.8846   0.3342
 7VF  C15  C  CR6   0   0.377  -3.8359   1.1786   0.2303
 7VF  O    O  OH1   0  -0.601  -5.0234   1.7999   0.3520
 7VF  C14  C  CR16  0  -0.368  -3.8225  -0.1753   0.0138
 7VF  C1   C  CR66  0   0.238  -2.6030  -0.8656  -0.1225
 7VF  H1   H  HOH1  0   0.461   5.5484   1.1000   0.2244
 7VF  H2   H  HCH3  0   0.240   4.9024   0.0715   2.1740
 7VF  H3   H  HCH3  0   0.259   4.1669  -1.5126   2.0750
 7VF  H4   H  HCH3  0   0.239   5.3910  -1.0622   0.9114
 7VF  H5   H  HCR6  0   0.231   1.9797  -1.5241   1.2645
 7VF  H6   H  HCR6  0   0.247   2.9182   2.2057  -1.8072
 7VF  H7   H  HCR6  0   0.248   0.6871   1.1994  -1.7740
 7VF  H8   H  HCR6  0   0.243   0.6198  -2.8554  -0.5250
 7VF  H9   H  HCR6  0   0.243  -1.5937  -3.9289  -0.5411
 7VF  H10  H  HCR6  0   0.256  -0.5055   1.7942   0.2962
 7VF  H11  H  HCR6  0   0.229  -2.6216   2.9505   0.5355
 7VF  H12  H  HOH1  0   0.440  -4.8987   2.7410   0.4975
 7VF  H13  H  HCR6  0   0.247  -4.7469  -0.7337  -0.0501

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
 7VF  C11  C7   single    1.501  0.020  1.501
 7VF  O1   C8   single    1.348  0.020  1.348
 7VF  C7   C8   aromatic  1.399  0.020  1.399
 7VF  C7   C6   aromatic  1.388  0.020  1.388
 7VF  C8   C10  aromatic  1.391  0.020  1.391
 7VF  C6   C5   aromatic  1.393  0.020  1.393
 7VF  C10  C9   aromatic  1.382  0.020  1.382
 7VF  C5   C9   aromatic  1.394  0.020  1.394
 7VF  C5   C2   single    1.475  0.020  1.475
 7VF  C3   C2   aromatic  1.373  0.020  1.373
 7VF  C3   C4   aromatic  1.405  0.020  1.405
 7VF  C2   C    aromatic  1.423  0.020  1.423
 7VF  C4   N    aromatic  1.305  0.020  1.305
 7VF  C    C12  aromatic  1.412  0.020  1.412
 7VF  C    C1   aromatic  1.422  0.020  1.422
 7VF  N    C1   aromatic  1.355  0.020  1.355
 7VF  C12  C13  aromatic  1.366  0.020  1.366
 7VF  C1   C14  aromatic  1.408  0.020  1.408
 7VF  C13  C15  aromatic  1.412  0.020  1.412
 7VF  C14  C15  aromatic  1.371  0.020  1.371
 7VF  C15  O    single    1.346  0.020  1.346
 7VF  O1   H1   single    0.850  0.020  0.980
 7VF  C11  H2   single    0.970  0.020  1.090
 7VF  C11  H3   single    0.970  0.020  1.090
 7VF  C11  H4   single    0.970  0.020  1.090
 7VF  C6   H5   single    0.930  0.020  1.080
 7VF  C10  H6   single    0.930  0.020  1.080
 7VF  C9   H7   single    0.930  0.020  1.080
 7VF  C3   H8   single    0.930  0.020  1.080
 7VF  C4   H9   single    0.930  0.020  1.080
 7VF  C12  H10  single    0.930  0.020  1.080
 7VF  C13  H11  single    0.930  0.020  1.080
 7VF  O    H12  single    0.850  0.020  0.980
 7VF  C14  H13  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
 7VF  H1   O1   C8   111.31  3.000
 7VF  C10  C8   C7   120.29  3.000
 7VF  C10  C8   O1   117.23  3.000
 7VF  C7   C8   O1   122.48  3.000
 7VF  C6   C7   C11  121.15  3.000
 7VF  C6   C7   C8   118.18  3.000
 7VF  C11  C7   C8   120.67  3.000
 7VF  H4   C11  H3   106.56  3.000
 7VF  H4   C11  H2   107.78  3.000
 7VF  H3   C11  H2   106.70  3.000
 7VF  H4   C11  C7   112.16  3.000
 7VF  H3   C11  C7   110.86  3.000
 7VF  H2   C11  C7   112.43  3.000
 7VF  H5   C6   C5   119.30  3.000
 7VF  H5   C6   C7   118.24  3.000
 7VF  C5   C6   C7   122.44  3.000
 7VF  H6   C10  C9   120.09  3.000
 7VF  H6   C10  C8   119.63  3.000
 7VF  C9   C10  C8   120.28  3.000
 7VF  H7   C9   C5   120.33  3.000
 7VF  H7   C9   C10  118.88  3.000
 7VF  C5   C9   C10  120.77  3.000
 7VF  C2   C5   C9   121.60  3.000
 7VF  C2   C5   C6   120.30  3.000
 7VF  C9   C5   C6   118.04  3.000
 7VF  C    C2   C3   117.51  3.000
 7VF  C    C2   C5   122.44  3.000
 7VF  C3   C2   C5   120.05  3.000
 7VF  H8   C3   C4   119.29  3.000
 7VF  H8   C3   C2   121.02  3.000
 7VF  C4   C3   C2   119.66  3.000
 7VF  H9   C4   N    116.67  3.000
 7VF  H9   C4   C3   118.97  3.000
 7VF  N    C4   C3   124.35  3.000
 7VF  C1   N    C4   117.79  3.000
 7VF  C1   C    C12  117.94  3.000
 7VF  C1   C    C2   118.23  3.000
 7VF  C12  C    C2   123.81  3.000
 7VF  H10  C12  C13  119.03  3.000
 7VF  H10  C12  C    119.74  3.000
 7VF  C13  C12  C    121.21  3.000
 7VF  H11  C13  C15  120.07  3.000
 7VF  H11  C13  C12  119.41  3.000
 7VF  C15  C13  C12  120.52  3.000
 7VF  C14  C15  O    118.60  3.000
 7VF  O    C15  C13  121.61  3.000
 7VF  C14  C15  C13  119.78  3.000
 7VF  H12  O    C15  110.58  3.000
 7VF  H13  C14  C1   118.77  3.000
 7VF  H13  C14  C15  120.71  3.000
 7VF  C1   C14  C15  120.52  3.000
 7VF  C14  C1   C    119.97  3.000
 7VF  C14  C1   N    117.61  3.000
 7VF  C    C1   N    122.42  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
 7VF  CONST_01  C5   C6   C7   C8     0.00   0.0  0
 7VF  CONST_02  C5   C9   C10  C8     0.00   0.0  0
 7VF  CONST_03  C9   C10  C8   C7     0.00   0.0  0
 7VF  CONST_04  C9   C5   C6   C7     0.00   0.0  0
 7VF  CONST_05  C2   C5   C6   C7   180.00   0.0  0
 7VF  CONST_06  C10  C8   C7   C6     0.00   0.0  0
 7VF  CONST_07  C10  C9   C5   C6     0.00   0.0  0
 7VF  CONST_10  C2   C5   C9   C10  180.00   0.0  0
 7VF  CONST_13  C4   C3   C2   C5   180.00   0.0  0
 7VF  CONST_14  C12  C    C2   C5     0.00   0.0  0
 7VF  CONST_15  C1   C    C2   C5   180.00   0.0  0
 7VF  CONST_16  N    C4   C3   C2     0.00   0.0  0
 7VF  CONST_17  C13  C12  C    C2   180.00   0.0  0
 7VF  CONST_18  N    C1   C    C2     0.00   0.0  0
 7VF  CONST_19  C14  C1   C    C2   180.00   0.0  0
 7VF  CONST_20  C12  C    C2   C3   180.00   0.0  0
 7VF  CONST_21  C1   C    C2   C3     0.00   0.0  0
 7VF  CONST_22  C1   N    C4   C3     0.00   0.0  0
 7VF  CONST_23  C    C2   C3   C4     0.00   0.0  0
 7VF  CONST_24  C    C1   N    C4     0.00   0.0  0
 7VF  CONST_25  C14  C1   N    C4   180.00   0.0  0
 7VF  CONST_26  C12  C    C1   N    180.00   0.0  0
 7VF  CONST_27  C15  C14  C1   N    180.00   0.0  0
 7VF  CONST_28  C15  C13  C12  C      0.00   0.0  0
 7VF  CONST_29  C15  C14  C1   C      0.00   0.0  0
 7VF  CONST_30  C14  C1   C    C12    0.00   0.0  0
 7VF  CONST_31  C14  C15  C13  C12    0.00   0.0  0
 7VF  CONST_32  C1   C    C12  C13    0.00   0.0  0
 7VF  CONST_33  C1   C14  C15  C13    0.00   0.0  0
 7VF  CONST_34  C6   C7   C8   O1   180.00   0.0  0
 7VF  CONST_35  C9   C10  C8   O1   180.00   0.0  0
 7VF  CONST_36  C10  C8   C7   C11  180.00   0.0  0
 7VF  CONST_37  C5   C6   C7   C11  180.00   0.0  0
 7VF  CONST_38  O    C15  C13  C12  180.00   0.0  0
 7VF  CONST_39  C1   C14  C15  O    180.00   0.0  0
 7VF  CONST_40  H5   C6   C7   C8   180.00   0.0  0
 7VF  CONST_41  H7   C9   C10  C8   180.00   0.0  0
 7VF  CONST_42  H6   C10  C8   C7   180.00   0.0  0
 7VF  CONST_43  H8   C3   C2   C5     0.00   0.0  0
 7VF  CONST_44  H9   C4   C3   C2   180.00   0.0  0
 7VF  CONST_45  H10  C12  C    C2     0.00   0.0  0
 7VF  CONST_46  H13  C14  C1   N      0.00   0.0  0
 7VF  CONST_47  H11  C13  C12  C    180.00   0.0  0
 7VF  Var_01    H2   C11  C7   C8    61.14  30.0  2

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
 7VF  plan-1  O1   0.020
 7VF  plan-1  C8   0.020
 7VF  plan-1  C7   0.020
 7VF  plan-1  C11  0.020
 7VF  plan-1  C6   0.020
 7VF  plan-1  C10  0.020
 7VF  plan-1  C9   0.020
 7VF  plan-1  C5   0.020
 7VF  plan-1  C2   0.020
 7VF  plan-1  H5   0.020
 7VF  plan-1  H6   0.020
 7VF  plan-1  H7   0.020
 7VF  plan-2  C5   0.020
 7VF  plan-2  C2   0.020
 7VF  plan-2  C3   0.020
 7VF  plan-2  C4   0.020
 7VF  plan-2  N    0.020
 7VF  plan-2  C    0.020
 7VF  plan-2  C12  0.020
 7VF  plan-2  C13  0.020
 7VF  plan-2  C15  0.020
 7VF  plan-2  O    0.020
 7VF  plan-2  C14  0.020
 7VF  plan-2  C1   0.020
 7VF  plan-2  H8   0.020
 7VF  plan-2  H9   0.020
 7VF  plan-2  H10  0.020
 7VF  plan-2  H11  0.020
 7VF  plan-2  H13  0.020

