# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 04:51:34 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  24  16  .  2021-08-12  2022-09-22
;
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  C      0   0.521  -0.8309  -2.2540   0.3819
 KED  C03  C  C1     0  -0.548   0.2111  -1.2678   0.5121
 KED  C04  C  C      0   0.277   0.0029   0.0713   0.4050
 KED  C05  C  CH2    0  -0.829   1.1427   1.0149   0.5792
 KED  C10  C  C      0  -0.008  -1.3456   0.5382   0.1302
 KED  C11  C  C1     0  -0.356  -1.6967   1.8906  -0.0028
 KED  C12  C  C1     0  -0.255  -2.9941   2.2811  -0.2562
 KED  C13  C  C1     0  -0.266  -3.9958   1.3168  -0.3839
 KED  C14  C  C1     0  -0.318  -3.6899  -0.0203  -0.2587
 KED  C15  C  C      0   0.380  -2.3720  -0.4155  -0.0037
 KED  N16  N  NH1    0  -0.752  -2.0766  -1.7462   0.1208
 KED  O01  O  O      0  -0.517  -0.6623  -3.4685   0.4865
 KED  O07  O  O      0  -0.888   3.2432  -0.6347  -0.0382
 KED  O08  O  OP    -1  -0.895   2.0914   0.6570  -1.9442
 KED  O09  O  OP    -1  -0.899   3.5361   1.9062  -0.2226
 KED  P06  P  P      0   1.184   2.6469   0.6939  -0.5203
 KED  H1   H  H      0   0.260   1.2146  -1.6299   0.6911
 KED  H2   H  HCH2   0   0.222   0.8380   2.0447   0.3988
 KED  H3   H  HCH2   0   0.232   1.4739   0.9776   1.6215
 KED  H4   H  H      0   0.260  -0.9363   2.6518   0.0945
 KED  H5   H  H      0   0.257  -3.2332   3.3313  -0.3539
 KED  H6   H  H      0   0.263  -5.0170   1.6154  -0.5808
 KED  H7   H  H      0   0.272  -4.4641  -0.7719  -0.3533
 KED  H8   H  HNH1   0   0.406  -2.8309  -2.4132   0.0299

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  deloc     1.534  0.020  1.534
 KED  O09  P06  deloc     1.533  0.020  1.533
 KED  C13  C12  aromatic  1.396  0.020  1.396
 KED  C13  C14  aromatic  1.377  0.020  1.377
 KED  C12  C11  aromatic  1.378  0.020  1.378
 KED  C14  C15  aromatic  1.399  0.020  1.399
 KED  P06  O08  deloc     1.529  0.020  1.529
 KED  P06  C05  single    1.891  0.020  1.891
 KED  C11  C10  aromatic  1.404  0.020  1.404
 KED  C15  C10  aromatic  1.407  0.020  1.407
 KED  C15  N16  single    1.369  0.020  1.369
 KED  C10  C04  single    1.453  0.020  1.453
 KED  N16  C02  single    1.370  0.020  1.370
 KED  C04  C03  double    1.359  0.020  1.359
 KED  C04  C05  single    1.490  0.020  1.490
 KED  C02  O01  double    1.231  0.020  1.231
 KED  C02  C03  single    1.441  0.020  1.441
 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

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  120.43  3.000
 KED  O01  C02  C03  124.67  3.000
 KED  N16  C02  C03  114.90  3.000
 KED  H1   C03  C04  119.00  3.000
 KED  H1   C03  C02  117.18  3.000
 KED  C04  C03  C02  123.81  3.000
 KED  C10  C04  C05  121.90  3.000
 KED  C05  C04  C03  119.83  3.000
 KED  C10  C04  C03  118.26  3.000
 KED  H3   C05  H2   105.95  3.000
 KED  H3   C05  P06  107.90  3.000
 KED  H2   C05  P06  106.67  3.000
 KED  H3   C05  C04  108.74  3.000
 KED  H2   C05  C04  111.44  3.000
 KED  P06  C05  C04  115.67  3.000
 KED  C15  C10  C11  117.49  3.000
 KED  C15  C10  C04  118.49  3.000
 KED  C11  C10  C04  124.03  3.000
 KED  H4   C11  C12  118.65  3.000
 KED  H4   C11  C10  119.63  3.000
 KED  C12  C11  C10  121.72  3.000
 KED  H5   C12  C13  120.25  3.000
 KED  H5   C12  C11  119.98  3.000
 KED  C13  C12  C11  119.76  3.000
 KED  H6   C13  C14  119.61  3.000
 KED  H6   C13  C12  120.20  3.000
 KED  C14  C13  C12  120.19  3.000
 KED  H7   C14  C15  119.55  3.000
 KED  H7   C14  C13  120.46  3.000
 KED  C15  C14  C13  119.99  3.000
 KED  N16  C15  C14  119.63  3.000
 KED  N16  C15  C10  119.52  3.000
 KED  C14  C15  C10  120.85  3.000
 KED  H8   N16  C15  118.17  3.000
 KED  H8   N16  C02  116.80  3.000
 KED  C15  N16  C02  125.02  3.000
 KED  O09  P06  O08  114.26  3.000
 KED  O08  P06  O07  114.39  3.000
 KED  O09  P06  O07  113.48  3.000
 KED  O08  P06  C05  104.87  3.000
 KED  O09  P06  C05  102.38  3.000
 KED  O07  P06  C05  105.88  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   54.07  30.0  3
 KED  Var_02    O07  P06  C05  C04  -67.42  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

