# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:20:08 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: [(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CC1=CC(=O)Nc2ccccc12
#
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
 KED  KED  '[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid'  ligand  26  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KED
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
 KED  C02  C  CR6   0   0.538  -0.8654  -2.2920   0.1492
 KED  C03  C  CR16  0  -0.552   0.2102  -1.3190   0.2154
 KED  C04  C  CR6   0   0.283   0.0000   0.0148   0.1632
 KED  C05  C  CH2   0  -0.850   1.1096   1.0287   0.2250
 KED  C10  C  CR66  0   0.005  -1.3569   0.5146   0.0645
 KED  C11  C  CR16  0  -0.334  -1.6858   1.8784   0.0433
 KED  C12  C  CR16  0  -0.251  -2.9956   2.2963  -0.0480
 KED  C13  C  CR16  0  -0.259  -4.0217   1.3521  -0.1229
 KED  C14  C  CR16  0  -0.316  -3.7326   0.0054  -0.0988
 KED  C15  C  CR66  0   0.390  -2.4044  -0.4192  -0.0009
 KED  N16  N  NR16  0  -0.754  -2.1169  -1.7583   0.0343
 KED  O01  O  O     0  -0.493  -0.6899  -3.5041   0.1871
 KED  O07  O  O     0  -0.708   3.2995  -0.5620   0.9942
 KED  O08  O  OH1   0  -0.746   2.9008  -0.1867  -1.4669
 KED  O09  O  OH1   0  -0.736   3.5725   1.8399  -0.0103
 KED  P06  P  P     0   1.395   2.8050   0.4308   0.0116
 KED  H1   H  HCR6  0   0.269   1.1991  -1.7409   0.3237
 KED  H2   H  HCH2  0   0.308   0.9449   1.7986  -0.5335
 KED  H3   H  HCH2  0   0.325   1.0709   1.5493   1.1875
 KED  H4   H  HCR6  0   0.267  -0.9056   2.6241   0.1027
 KED  H5   H  HCR6  0   0.264  -3.2249   3.3530  -0.0616
 KED  H6   H  HCR6  0   0.269  -5.0518   1.6744  -0.1983
 KED  H7   H  HCR6  0   0.280  -4.5266  -0.7289  -0.1521
 KED  H8   H  HNR6  0   0.415  -2.8869  -2.4122  -0.0167
 KED  H9   H  HOH1  0   0.492   2.6487   0.4059  -2.1874
 KED  H10  H  HOH1  0   0.497   4.5349   1.7620   0.0506

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
 KED  O07  P06  double    1.482  0.020  1.482
 KED  O09  P06  single    1.605  0.020  1.605
 KED  C13  C12  aromatic  1.396  0.020  1.396
 KED  C13  C14  aromatic  1.378  0.020  1.378
 KED  C12  C11  aromatic  1.378  0.020  1.378
 KED  C14  C15  aromatic  1.398  0.020  1.398
 KED  P06  O08  single    1.605  0.020  1.605
 KED  P06  C05  single    1.810  0.020  1.810
 KED  C11  C10  aromatic  1.403  0.020  1.403
 KED  C15  C10  aromatic  1.405  0.020  1.405
 KED  C15  N16  single    1.370  0.020  1.370
 KED  C10  C04  single    1.449  0.020  1.449
 KED  N16  C02  single    1.365  0.020  1.365
 KED  C04  C03  double    1.351  0.020  1.351
 KED  C04  C05  single    1.504  0.020  1.504
 KED  C02  O01  double    1.225  0.020  1.225
 KED  C02  C03  single    1.452  0.020  1.452
 KED  C03  H1   single    0.930  0.020  1.080
 KED  C05  H2   single    0.970  0.020  1.090
 KED  C05  H3   single    0.970  0.020  1.090
 KED  C11  H4   single    0.930  0.020  1.080
 KED  C12  H5   single    0.930  0.020  1.080
 KED  C13  H6   single    0.930  0.020  1.080
 KED  C14  H7   single    0.930  0.020  1.080
 KED  N16  H8   single    0.860  0.020  1.020
 KED  O08  H9   single    0.850  0.020  0.980
 KED  O09  H10  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
 KED  O01  C02  N16  121.37  3.000
 KED  O01  C02  C03  123.74  3.000
 KED  N16  C02  C03  114.89  3.000
 KED  H1   C03  C04  122.11  3.000
 KED  H1   C03  C02  114.89  3.000
 KED  C04  C03  C02  122.99  3.000
 KED  C10  C04  C05  117.44  3.000
 KED  C05  C04  C03  123.30  3.000
 KED  C10  C04  C03  119.25  3.000
 KED  H3   C05  H2   105.65  3.000
 KED  H3   C05  P06  107.08  3.000
 KED  H2   C05  P06  106.97  3.000
 KED  H3   C05  C04  109.29  3.000
 KED  H2   C05  C04  109.58  3.000
 KED  P06  C05  C04  117.60  3.000
 KED  C15  C10  C11  118.07  3.000
 KED  C15  C10  C04  118.17  3.000
 KED  C11  C10  C04  123.76  3.000
 KED  H4   C11  C12  118.72  3.000
 KED  H4   C11  C10  120.03  3.000
 KED  C12  C11  C10  121.24  3.000
 KED  H5   C12  C13  120.28  3.000
 KED  H5   C12  C11  119.93  3.000
 KED  C13  C12  C11  119.80  3.000
 KED  H6   C13  C14  119.49  3.000
 KED  H6   C13  C12  120.12  3.000
 KED  C14  C13  C12  120.39  3.000
 KED  H7   C14  C15  119.61  3.000
 KED  H7   C14  C13  120.55  3.000
 KED  C15  C14  C13  119.84  3.000
 KED  N16  C15  C14  119.87  3.000
 KED  N16  C15  C10  119.47  3.000
 KED  C14  C15  C10  120.65  3.000
 KED  H8   N16  C15  118.09  3.000
 KED  H8   N16  C02  116.70  3.000
 KED  C15  N16  C02  125.21  3.000
 KED  H9   O08  P06  115.81  3.000
 KED  H10  O09  P06  113.84  3.000
 KED  O09  P06  O08  107.26  3.000
 KED  O08  P06  O07  109.46  3.000
 KED  O09  P06  O07  115.96  3.000
 KED  O08  P06  C05  106.95  3.000
 KED  O09  P06  C05   99.18  3.000
 KED  O07  P06  C05  117.11  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
 KED  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 KED  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 KED  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 KED  CONST_04  C14  C15  C10  C11    0.00   0.0  0
 KED  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 KED  CONST_06  C15  C10  C11  C12    0.00   0.0  0
 KED  CONST_07  C15  N16  C02  C03    0.00   0.0  0
 KED  CONST_08  O01  C02  N16  C15  180.00   0.0  0
 KED  CONST_09  H4   C11  C10  C04    0.00   0.0  0
 KED  CONST_10  H5   C12  C11  C10  180.00   0.0  0
 KED  CONST_11  H7   C14  C15  C10  180.00   0.0  0
 KED  CONST_12  H6   C13  C12  C11  180.00   0.0  0
 KED  CONST_13  H8   N16  C02  C03  180.00   0.0  0
 KED  Var_01    P06  C05  C04  C03   13.09  30.0  3
 KED  Var_02    O07  P06  C05  C04  -60.43  30.0  3

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
 KED  plan-1  C02  0.020
 KED  plan-1  C03  0.020
 KED  plan-1  C04  0.020
 KED  plan-1  C05  0.020
 KED  plan-1  C10  0.020
 KED  plan-1  C11  0.020
 KED  plan-1  C12  0.020
 KED  plan-1  C13  0.020
 KED  plan-1  C14  0.020
 KED  plan-1  C15  0.020
 KED  plan-1  N16  0.020
 KED  plan-1  O01  0.020
 KED  plan-1  H1   0.020
 KED  plan-1  H4   0.020
 KED  plan-1  H5   0.020
 KED  plan-1  H6   0.020
 KED  plan-1  H7   0.020
 KED  plan-1  H8   0.020

