# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:46:01 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O
#
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
 K7D  K7D  '4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid'  ligand  31  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K7D
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
 K7D  C10  C  CR16  0  -0.280  -3.5750  -0.1089  -0.9674
 K7D  C13  C  CR16  0  -0.236  -3.9090   1.8025   1.0175
 K7D  C15  C  CR16  0  -0.303  -1.6718  -2.2952   0.1921
 K7D  C17  C  CR16  0  -0.306   0.6921  -2.7059   0.2217
 K7D  C04  C  CR6   0  -0.373   2.4674   0.5954  -0.1002
 K7D  C05  C  CR16  0   0.054   1.3403   1.3733  -0.1847
 K7D  C07  C  CR66  0   0.347  -0.1492  -0.4588   0.0338
 K7D  C08  C  CR6   0   0.046  -1.4735  -0.9300   0.0942
 K7D  C09  C  CR6   0   0.022  -2.6292  -0.0055   0.0521
 K7D  C11  C  CR16  0  -0.239  -4.6761   0.7347  -0.9930
 K7D  C12  C  CR16  0  -0.258  -4.8445   1.6935  -0.0023
 K7D  C14  C  CR16  0  -0.306  -2.8083   0.9572   1.0464
 K7D  C16  C  CR16  0  -0.235  -0.5981  -3.1840   0.2555
 K7D  C18  C  CR66  0  -0.094   0.9391  -1.3343   0.1059
 K7D  C19  C  CR6   0   0.436   2.3341  -0.8429   0.0543
 K7D  N06  N  NR16  0  -0.697   0.1082   0.8851  -0.1193
 K7D  O01  O  O     0  -0.462   3.8156   2.5259  -0.3293
 K7D  O03  O  OH1   0  -0.584   4.8220   0.5587  -0.0960
 K7D  O20  O  O     0  -0.438   3.2679  -1.6304   0.1364
 K7D  H1   H  HCR6  0   0.260  -3.4432  -0.8495  -1.7461
 K7D  H2   H  HCR6  0   0.264  -4.0381   2.5402   1.7984
 K7D  H3   H  HCR6  0   0.269  -2.6850  -2.6739   0.2378
 K7D  H4   H  HCR6  0   0.269   1.5290  -3.3877   0.2797
 K7D  H6   H  HCR6  0   0.327   1.4041   2.4444  -0.3110
 K7D  H7   H  HCR6  0   0.263  -5.4025   0.6438  -1.7898
 K7D  H8   H  HCR6  0   0.263  -5.7038   2.3508  -0.0240
 K7D  H9   H  HCR6  0   0.271  -2.0979   1.0318   1.8613
 K7D  H10  H  HCR6  0   0.267  -0.7841  -4.2460   0.3399
 K7D  H11  H  HOH1  0   0.480   5.6082   1.1213  -0.1635
 K7D  H5   H  HNR6  0   0.438  -0.6656   1.5271  -0.2131
 K7D  C02  C  C     0   0.537   3.7449   1.3231  -0.1869

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
 K7D  O01  C02  double    1.213  0.020  1.213
 K7D  O03  C02  single    1.324  0.020  1.324
 K7D  C02  C04  single    1.473  0.020  1.473
 K7D  C05  C04  double    1.372  0.020  1.372
 K7D  C05  N06  single    1.327  0.020  1.327
 K7D  C04  C19  single    1.453  0.020  1.453
 K7D  N06  C07  single    1.377  0.020  1.377
 K7D  C19  O20  double    1.224  0.020  1.224
 K7D  C19  C18  single    1.480  0.020  1.480
 K7D  C13  C14  aromatic  1.388  0.020  1.388
 K7D  C13  C12  aromatic  1.388  0.020  1.388
 K7D  C07  C18  aromatic  1.399  0.020  1.399
 K7D  C07  C08  aromatic  1.407  0.020  1.407
 K7D  C14  C09  aromatic  1.396  0.020  1.396
 K7D  C12  C11  aromatic  1.389  0.020  1.389
 K7D  C18  C17  aromatic  1.398  0.020  1.398
 K7D  C09  C08  single    1.481  0.020  1.481
 K7D  C09  C10  aromatic  1.394  0.020  1.394
 K7D  C08  C15  aromatic  1.383  0.020  1.383
 K7D  C11  C10  aromatic  1.387  0.020  1.387
 K7D  C17  C16  aromatic  1.376  0.020  1.376
 K7D  C15  C16  aromatic  1.395  0.020  1.395
 K7D  C10  H1   single    0.930  0.020  1.080
 K7D  C13  H2   single    0.930  0.020  1.080
 K7D  C15  H3   single    0.930  0.020  1.080
 K7D  C17  H4   single    0.930  0.020  1.080
 K7D  C05  H6   single    0.930  0.020  1.080
 K7D  C11  H7   single    0.930  0.020  1.080
 K7D  C12  H8   single    0.930  0.020  1.080
 K7D  C14  H9   single    0.930  0.020  1.080
 K7D  C16  H10  single    0.930  0.020  1.080
 K7D  O03  H11  single    0.850  0.020  0.980
 K7D  N06  H5   single    0.860  0.020  1.020

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
 K7D  H1   C10  C11  119.95  3.000
 K7D  H1   C10  C09  119.60  3.000
 K7D  C11  C10  C09  120.44  3.000
 K7D  H2   C13  C14  119.66  3.000
 K7D  H2   C13  C12  120.21  3.000
 K7D  C14  C13  C12  120.12  3.000
 K7D  H3   C15  C16  119.70  3.000
 K7D  H3   C15  C08  118.85  3.000
 K7D  C16  C15  C08  121.45  3.000
 K7D  H4   C17  C18  119.09  3.000
 K7D  H4   C17  C16  120.35  3.000
 K7D  C18  C17  C16  120.55  3.000
 K7D  C19  C04  C05  119.50  3.000
 K7D  C19  C04  C02  125.11  3.000
 K7D  C05  C04  C02  115.39  3.000
 K7D  H6   C05  N06  115.17  3.000
 K7D  H6   C05  C04  121.38  3.000
 K7D  N06  C05  C04  123.45  3.000
 K7D  N06  C07  C18  118.12  3.000
 K7D  C18  C07  C08  121.37  3.000
 K7D  N06  C07  C08  120.51  3.000
 K7D  C09  C08  C07  121.63  3.000
 K7D  C09  C08  C15  120.43  3.000
 K7D  C07  C08  C15  117.94  3.000
 K7D  C14  C09  C08  120.71  3.000
 K7D  C08  C09  C10  120.26  3.000
 K7D  C14  C09  C10  119.01  3.000
 K7D  H7   C11  C12  120.12  3.000
 K7D  H7   C11  C10  119.69  3.000
 K7D  C12  C11  C10  120.19  3.000
 K7D  H8   C12  C11  120.09  3.000
 K7D  H8   C12  C13  120.15  3.000
 K7D  C11  C12  C13  119.77  3.000
 K7D  H9   C14  C09  119.94  3.000
 K7D  H9   C14  C13  119.58  3.000
 K7D  C09  C14  C13  120.46  3.000
 K7D  H10  C16  C17  120.28  3.000
 K7D  H10  C16  C15  119.78  3.000
 K7D  C17  C16  C15  119.93  3.000
 K7D  C19  C18  C07  121.59  3.000
 K7D  C07  C18  C17  118.74  3.000
 K7D  C19  C18  C17  119.68  3.000
 K7D  O20  C19  C18  120.20  3.000
 K7D  C18  C19  C04  114.77  3.000
 K7D  O20  C19  C04  125.03  3.000
 K7D  H5   N06  C07  119.18  3.000
 K7D  H5   N06  C05  118.23  3.000
 K7D  C07  N06  C05  122.56  3.000
 K7D  H11  O03  C02  108.67  3.000
 K7D  O03  C02  O01  122.21  3.000
 K7D  O03  C02  C04  114.61  3.000
 K7D  O01  C02  C04  123.18  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
 K7D  CONST_01  C13  C14  C09  C10    0.00   0.0  0
 K7D  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 K7D  CONST_05  C08  C09  C14  C13  180.00   0.0  0
 K7D  CONST_06  C18  C07  C08  C15    0.00   0.0  0
 K7D  CONST_08  C18  C17  C16  C15    0.00   0.0  0
 K7D  CONST_09  C08  C07  C18  C17    0.00   0.0  0
 K7D  CONST_10  C08  C15  C16  C17    0.00   0.0  0
 K7D  CONST_11  C16  C17  C18  C07    0.00   0.0  0
 K7D  CONST_13  C16  C15  C08  C07    0.00   0.0  0
 K7D  CONST_14  C11  C10  C09  C08  180.00   0.0  0
 K7D  CONST_15  C12  C13  C14  C09    0.00   0.0  0
 K7D  CONST_16  C18  C07  C08  C09  180.00   0.0  0
 K7D  CONST_17  C16  C15  C08  C09  180.00   0.0  0
 K7D  CONST_18  C12  C11  C10  C09    0.00   0.0  0
 K7D  CONST_19  C14  C13  C12  C11    0.00   0.0  0
 K7D  CONST_20  C14  C09  C10  C11    0.00   0.0  0
 K7D  CONST_21  N06  C07  C08  C09    0.00   0.0  0
 K7D  CONST_22  H9   C14  C09  C10  180.00   0.0  0
 K7D  CONST_23  H8   C12  C11  C10  180.00   0.0  0
 K7D  CONST_24  H7   C11  C12  C13  180.00   0.0  0
 K7D  CONST_25  H4   C17  C16  C15  180.00   0.0  0
 K7D  CONST_26  H3   C15  C16  C17  180.00   0.0  0
 K7D  CONST_27  H1   C10  C09  C08    0.00   0.0  0
 K7D  CONST_28  H10  C16  C15  C08  180.00   0.0  0
 K7D  CONST_29  H2   C13  C14  C09  180.00   0.0  0
 K7D  CONST_30  H11  O03  C02  C04  180.00   0.0  0
 K7D  Var_01    O01  C02  C04  C05   -0.32  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
 K7D  plan-1  C10  0.020
 K7D  plan-1  C13  0.020
 K7D  plan-1  C08  0.020
 K7D  plan-1  C09  0.020
 K7D  plan-1  C11  0.020
 K7D  plan-1  C12  0.020
 K7D  plan-1  C14  0.020
 K7D  plan-1  H1   0.020
 K7D  plan-1  H2   0.020
 K7D  plan-1  H7   0.020
 K7D  plan-1  H8   0.020
 K7D  plan-1  H9   0.020
 K7D  plan-2  C15  0.020
 K7D  plan-2  C17  0.020
 K7D  plan-2  C04  0.020
 K7D  plan-2  C05  0.020
 K7D  plan-2  C07  0.020
 K7D  plan-2  C08  0.020
 K7D  plan-2  C09  0.020
 K7D  plan-2  C16  0.020
 K7D  plan-2  C18  0.020
 K7D  plan-2  C19  0.020
 K7D  plan-2  N06  0.020
 K7D  plan-2  O20  0.020
 K7D  plan-2  H3   0.020
 K7D  plan-2  H4   0.020
 K7D  plan-2  H6   0.020
 K7D  plan-2  H10  0.020
 K7D  plan-2  H5   0.020
 K7D  plan-2  C02  0.020
 K7D  plan-3  C04  0.020
 K7D  plan-3  O01  0.020
 K7D  plan-3  O03  0.020
 K7D  plan-3  H11  0.020
 K7D  plan-3  C02  0.020

