# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:46:49 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: [(quinolin-8-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Cc1cccc2cccnc12
#
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
 M3Q  M3Q  '[(quinolin-8-yl)methyl]phosphonic acid'  ligand  25  15  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M3Q
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
 M3Q  C05  C  CH2   0  -0.818  14.4603  11.5989  5.0937
 M3Q  C06  C  CR6   0   0.071  13.9510  12.9729  5.4060
 M3Q  C07  C  CR16  0  -0.306  13.3579  13.2529  6.6116
 M3Q  C08  C  CR16  0  -0.244  12.8526  14.5348  6.9060
 M3Q  C09  C  CR16  0  -0.325  12.9365  15.5391  5.9828
 M3Q  C10  C  CR66  0   0.079  13.5380  15.2935  4.7291
 M3Q  C11  C  CR16  0  -0.185  13.6531  16.2906  3.7356
 M3Q  C12  C  CR16  0  -0.329  14.2495  15.9859  2.5458
 M3Q  C13  C  CR16  0  -0.080  14.7393  14.6773  2.3570
 M3Q  C15  C  CR66  0   0.190  14.0506  14.0050  4.4320
 M3Q  N14  N  N     0  -0.421  14.6481  13.7294  3.2502
 M3Q  O01  O  OH1   0  -0.748  13.8880   9.1799  3.9805
 M3Q  O03  O  O     0  -0.705  12.4511  11.2073  3.1913
 M3Q  O04  O  OH1   0  -0.744  12.2834  10.1832  5.5958
 M3Q  P02  P  P     0   1.367  13.1761  10.5855  4.3249
 M3Q  H1   H  HCH2  0   0.308  14.8059  11.0900  5.9956
 M3Q  H2   H  HCH2  0   0.308  15.2984  11.6415  4.3973
 M3Q  H3   H  HCR6  0   0.260  13.2784  12.4749  7.3605
 M3Q  H4   H  HCR6  0   0.263  12.3952  14.7166  7.8695
 M3Q  H5   H  HCR6  0   0.263  12.5483  16.5266  6.2001
 M3Q  H6   H  HCR6  0   0.273  13.2686  17.2846  3.9297
 M3Q  H7   H  HCR6  0   0.273  14.3570  16.7211  1.7606
 M3Q  H8   H  HCR6  0   0.262  15.2280  14.4210  1.4228
 M3Q  H9   H  HOH1  0   0.492  14.2869   9.1556  3.1010
 M3Q  H10  H  HOH1  0   0.494  11.4098   9.8383  5.3654

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
 M3Q  C13  C12  aromatic  1.410  0.020  1.410
 M3Q  C13  N14  aromatic  1.306  0.020  1.306
 M3Q  C12  C11  aromatic  1.365  0.020  1.365
 M3Q  N14  C15  aromatic  1.353  0.020  1.353
 M3Q  O03  P02  double    1.482  0.020  1.482
 M3Q  C11  C10  aromatic  1.412  0.020  1.412
 M3Q  O01  P02  single    1.613  0.020  1.613
 M3Q  C15  C10  aromatic  1.418  0.020  1.418
 M3Q  C15  C06  aromatic  1.423  0.020  1.423
 M3Q  P02  C05  single    1.808  0.020  1.808
 M3Q  P02  O04  single    1.604  0.020  1.604
 M3Q  C10  C09  aromatic  1.412  0.020  1.412
 M3Q  C05  C06  single    1.498  0.020  1.498
 M3Q  C06  C07  aromatic  1.372  0.020  1.372
 M3Q  C09  C08  aromatic  1.367  0.020  1.367
 M3Q  C07  C08  aromatic  1.409  0.020  1.409
 M3Q  C05  H1   single    0.970  0.020  1.090
 M3Q  C05  H2   single    0.970  0.020  1.090
 M3Q  C07  H3   single    0.930  0.020  1.080
 M3Q  C08  H4   single    0.930  0.020  1.080
 M3Q  C09  H5   single    0.930  0.020  1.080
 M3Q  C11  H6   single    0.930  0.020  1.080
 M3Q  C12  H7   single    0.930  0.020  1.080
 M3Q  C13  H8   single    0.930  0.020  1.080
 M3Q  O01  H9   single    0.850  0.020  0.980
 M3Q  O04  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
 M3Q  H2   C05  H1   107.60  3.000
 M3Q  H2   C05  P02  107.23  3.000
 M3Q  H1   C05  P02  108.35  3.000
 M3Q  H2   C05  C06  111.01  3.000
 M3Q  H1   C05  C06  111.28  3.000
 M3Q  P02  C05  C06  111.18  3.000
 M3Q  C15  C06  C07  118.92  3.000
 M3Q  C07  C06  C05  121.14  3.000
 M3Q  C15  C06  C05  119.92  3.000
 M3Q  H3   C07  C08  118.87  3.000
 M3Q  H3   C07  C06  119.51  3.000
 M3Q  C08  C07  C06  121.62  3.000
 M3Q  H4   C08  C09  120.27  3.000
 M3Q  H4   C08  C07  119.38  3.000
 M3Q  C09  C08  C07  120.36  3.000
 M3Q  H5   C09  C10  119.30  3.000
 M3Q  H5   C09  C08  120.83  3.000
 M3Q  C10  C09  C08  119.87  3.000
 M3Q  C15  C10  C11  117.69  3.000
 M3Q  C15  C10  C09  119.87  3.000
 M3Q  C11  C10  C09  122.45  3.000
 M3Q  H6   C11  C12  121.06  3.000
 M3Q  H6   C11  C10  119.53  3.000
 M3Q  C12  C11  C10  119.41  3.000
 M3Q  H7   C12  C13  119.96  3.000
 M3Q  H7   C12  C11  121.64  3.000
 M3Q  C13  C12  C11  118.40  3.000
 M3Q  H8   C13  N14  116.68  3.000
 M3Q  H8   C13  C12  119.41  3.000
 M3Q  N14  C13  C12  123.91  3.000
 M3Q  N14  C15  C10  121.86  3.000
 M3Q  C10  C15  C06  119.37  3.000
 M3Q  N14  C15  C06  118.77  3.000
 M3Q  C15  N14  C13  118.73  3.000
 M3Q  H9   O01  P02  113.50  3.000
 M3Q  H10  O04  P02  113.79  3.000
 M3Q  O04  P02  O03  116.03  3.000
 M3Q  O04  P02  O01  101.32  3.000
 M3Q  O03  P02  O01  114.72  3.000
 M3Q  O04  P02  C05  101.48  3.000
 M3Q  O01  P02  C05  105.42  3.000
 M3Q  O03  P02  C05  115.95  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
 M3Q  CONST_01  C13  N14  C15  C06  180.00   0.0  0
 M3Q  CONST_02  C11  C10  C15  C06  180.00   0.0  0
 M3Q  CONST_03  C09  C10  C15  C06    0.00   0.0  0
 M3Q  CONST_04  C09  C08  C07  C06    0.00   0.0  0
 M3Q  CONST_05  N14  C15  C06  C07  180.00   0.0  0
 M3Q  CONST_06  C10  C15  C06  C07    0.00   0.0  0
 M3Q  CONST_07  C10  C09  C08  C07    0.00   0.0  0
 M3Q  CONST_08  C11  C10  C09  C08  180.00   0.0  0
 M3Q  CONST_09  C15  C10  C09  C08    0.00   0.0  0
 M3Q  CONST_10  C15  C06  C07  C08    0.00   0.0  0
 M3Q  CONST_11  C12  C11  C10  C09  180.00   0.0  0
 M3Q  CONST_12  N14  C15  C10  C09  180.00   0.0  0
 M3Q  CONST_13  C13  C12  C11  C10    0.00   0.0  0
 M3Q  CONST_14  C13  N14  C15  C10    0.00   0.0  0
 M3Q  CONST_15  N14  C13  C12  C11    0.00   0.0  0
 M3Q  CONST_16  N14  C15  C10  C11    0.00   0.0  0
 M3Q  CONST_17  C15  N14  C13  C12    0.00   0.0  0
 M3Q  CONST_18  C15  C10  C11  C12    0.00   0.0  0
 M3Q  CONST_19  N14  C15  C06  C05    0.00   0.0  0
 M3Q  CONST_20  C10  C15  C06  C05  180.00   0.0  0
 M3Q  CONST_21  C08  C07  C06  C05  180.00   0.0  0
 M3Q  CONST_22  H4   C08  C07  C06  180.00   0.0  0
 M3Q  CONST_23  H5   C09  C08  C07  180.00   0.0  0
 M3Q  CONST_24  H6   C11  C10  C09    0.00   0.0  0
 M3Q  CONST_25  H3   C07  C08  C09  180.00   0.0  0
 M3Q  CONST_26  H7   C12  C11  C10  180.00   0.0  0
 M3Q  CONST_27  H8   C13  C12  C11  180.00   0.0  0
 M3Q  Var_01    P02  C05  C06  C07   89.58  30.0  2
 M3Q  Var_02    O03  P02  C05  C06   49.04  30.0  1

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
 M3Q  plan-1  C05  0.020
 M3Q  plan-1  C06  0.020
 M3Q  plan-1  C07  0.020
 M3Q  plan-1  C08  0.020
 M3Q  plan-1  C09  0.020
 M3Q  plan-1  C10  0.020
 M3Q  plan-1  C11  0.020
 M3Q  plan-1  C12  0.020
 M3Q  plan-1  C13  0.020
 M3Q  plan-1  C15  0.020
 M3Q  plan-1  N14  0.020
 M3Q  plan-1  H3   0.020
 M3Q  plan-1  H4   0.020
 M3Q  plan-1  H5   0.020
 M3Q  plan-1  H6   0.020
 M3Q  plan-1  H7   0.020
 M3Q  plan-1  H8   0.020

