# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:08:03 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: [(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12
#
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
 T6Z  T6Z  '[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid'  ligand  27  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T6Z
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
 T6Z  C01  C  CH3    0  -0.566   3.2597   2.2373   0.0355
 T6Z  C03  C  CR6    0   0.559   0.8483   1.9771  -0.1930
 T6Z  C05  C  CR16   0  -0.555  -0.2909   1.0914  -0.2406
 T6Z  C06  C  CR6    0   0.286  -0.2037  -0.2543  -0.1569
 T6Z  C07  C  CH2    0  -0.839  -1.4162  -1.1338  -0.1918
 T6Z  C12  C  CR66   0  -0.010   1.1220  -0.8366  -0.0575
 T6Z  C13  C  CR16   0  -0.335   1.3285  -2.2225  -0.0375
 T6Z  C14  C  CR16   0  -0.258   2.5916  -2.7687   0.0447
 T6Z  C15  C  CR16   0  -0.257   3.6941  -1.9212   0.1121
 T6Z  C16  C  CR16   0  -0.335   3.5288  -0.5512   0.0876
 T6Z  C17  C  CR66   0   0.375   2.2476   0.0122  -0.0042
 T6Z  N02  N  NR6    0  -0.602   2.0872   1.3840  -0.0497
 T6Z  O04  O  O      0  -0.515   0.7322   3.1991  -0.2635
 T6Z  O09  O  OP    -1  -0.897  -4.0183  -1.6209   0.0877
 T6Z  O10  O  O      0  -0.899  -2.9738   0.1547   1.6268
 T6Z  O11  O  OP    -1  -0.895  -3.3624   0.6720  -0.8626
 T6Z  P08  P  P      0   1.191  -3.0983  -0.3992   0.2057
 T6Z  H1   H  HCH3   0   0.280   2.9440   3.2724   0.0050
 T6Z  H2   H  HCH3   0   0.254   3.7968   2.0641   0.9675
 T6Z  H3   H  HCH3   0   0.254   3.9376   2.0552  -0.7980
 T6Z  H4   H  HCR6   0   0.258  -1.2571   1.5622  -0.3615
 T6Z  H5   H  HCH2   0   0.231  -1.4625  -1.5992  -1.1845
 T6Z  H6   H  HCH2   0   0.217  -1.2648  -1.9676   0.5008
 T6Z  H7   H  HCR6   0   0.257   0.4744  -2.8823  -0.0962
 T6Z  H8   H  HCR6   0   0.256   2.7217  -3.8423   0.0545
 T6Z  H9   H  HCR6   0   0.261   4.6938  -2.3304   0.1798
 T6Z  H10  H  HCR6   0   0.284   4.4072   0.0753   0.1336

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
 T6Z  O04  C03  double    1.229  0.020  1.229
 T6Z  C03  C05  single    1.444  0.020  1.444
 T6Z  C03  N02  single    1.381  0.020  1.381
 T6Z  C05  C06  double    1.351  0.020  1.351
 T6Z  O10  P08  deloc     1.530  0.020  1.530
 T6Z  C01  N02  single    1.453  0.020  1.453
 T6Z  N02  C17  single    1.382  0.020  1.382
 T6Z  O09  P08  deloc     1.534  0.020  1.534
 T6Z  C06  C07  single    1.498  0.020  1.498
 T6Z  C06  C12  single    1.451  0.020  1.451
 T6Z  P08  C07  single    1.878  0.020  1.878
 T6Z  P08  O11  deloc     1.536  0.020  1.536
 T6Z  C17  C12  aromatic  1.411  0.020  1.411
 T6Z  C17  C16  aromatic  1.403  0.020  1.403
 T6Z  C12  C13  aromatic  1.401  0.020  1.401
 T6Z  C16  C15  aromatic  1.380  0.020  1.380
 T6Z  C13  C14  aromatic  1.379  0.020  1.379
 T6Z  C15  C14  aromatic  1.392  0.020  1.392
 T6Z  C01  H1   single    0.970  0.020  1.090
 T6Z  C01  H2   single    0.970  0.020  1.090
 T6Z  C01  H3   single    0.970  0.020  1.090
 T6Z  C05  H4   single    0.930  0.020  1.080
 T6Z  C07  H5   single    0.970  0.020  1.090
 T6Z  C07  H6   single    0.970  0.020  1.090
 T6Z  C13  H7   single    0.930  0.020  1.080
 T6Z  C14  H8   single    0.930  0.020  1.080
 T6Z  C15  H9   single    0.930  0.020  1.080
 T6Z  C16  H10  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
 T6Z  H3   C01  H2   108.72  3.000
 T6Z  H3   C01  H1   108.64  3.000
 T6Z  H2   C01  H1   108.65  3.000
 T6Z  H3   C01  N02  111.04  3.000
 T6Z  H2   C01  N02  110.77  3.000
 T6Z  H1   C01  N02  108.95  3.000
 T6Z  O04  C03  N02  121.17  3.000
 T6Z  N02  C03  C05  116.60  3.000
 T6Z  O04  C03  C05  122.23  3.000
 T6Z  H4   C05  C06  119.88  3.000
 T6Z  H4   C05  C03  116.20  3.000
 T6Z  C06  C05  C03  123.92  3.000
 T6Z  C12  C06  C07  120.35  3.000
 T6Z  C12  C06  C05  117.57  3.000
 T6Z  C07  C06  C05  122.07  3.000
 T6Z  H6   C07  H5   104.79  3.000
 T6Z  H6   C07  P08  106.73  3.000
 T6Z  H5   C07  P08  108.63  3.000
 T6Z  H6   C07  C06  108.69  3.000
 T6Z  H5   C07  C06  107.71  3.000
 T6Z  P08  C07  C06  119.36  3.000
 T6Z  C17  C12  C13  118.48  3.000
 T6Z  C13  C12  C06  122.17  3.000
 T6Z  C17  C12  C06  119.34  3.000
 T6Z  H7   C13  C14  119.04  3.000
 T6Z  H7   C13  C12  119.10  3.000
 T6Z  C14  C13  C12  121.85  3.000
 T6Z  H8   C14  C15  120.57  3.000
 T6Z  H8   C14  C13  120.27  3.000
 T6Z  C15  C14  C13  119.16  3.000
 T6Z  H9   C15  C16  119.14  3.000
 T6Z  H9   C15  C14  120.29  3.000
 T6Z  C16  C15  C14  120.57  3.000
 T6Z  H10  C16  C17  120.84  3.000
 T6Z  H10  C16  C15  118.53  3.000
 T6Z  C17  C16  C15  120.62  3.000
 T6Z  N02  C17  C16  120.46  3.000
 T6Z  C16  C17  C12  119.31  3.000
 T6Z  N02  C17  C12  120.22  3.000
 T6Z  C17  N02  C03  122.27  3.000
 T6Z  C17  N02  C01  119.18  3.000
 T6Z  C03  N02  C01  118.54  3.000
 T6Z  O11  P08  O10  114.05  3.000
 T6Z  O11  P08  O09  113.51  3.000
 T6Z  O10  P08  O09  114.11  3.000
 T6Z  O11  P08  C07  106.24  3.000
 T6Z  O09  P08  C07  102.08  3.000
 T6Z  O10  P08  C07  105.38  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
 T6Z  CONST_01  C15  C16  C17  C12    0.00   0.0  0
 T6Z  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 T6Z  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 T6Z  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 T6Z  CONST_05  C17  C12  C13  C14    0.00   0.0  0
 T6Z  CONST_06  C17  C16  C15  C14    0.00   0.0  0
 T6Z  CONST_07  C17  N02  C03  C05    0.00   0.0  0
 T6Z  CONST_08  C05  C03  N02  C01  180.00   0.0  0
 T6Z  CONST_09  O04  C03  N02  C17  180.00   0.0  0
 T6Z  CONST_10  H7   C13  C12  C06    0.00   0.0  0
 T6Z  CONST_11  H10  C16  C17  C12  180.00   0.0  0
 T6Z  CONST_12  H8   C14  C13  C12  180.00   0.0  0
 T6Z  CONST_13  H9   C15  C14  C13  180.00   0.0  0
 T6Z  CONST_14  O04  C03  N02  C01    0.00   0.0  0
 T6Z  Var_01    P08  C07  C06  C05  -19.87  30.0  3
 T6Z  Var_02    H1   C01  N02  C03    2.09  30.0  3
 T6Z  Var_03    O10  P08  C07  C06  -59.22  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
 T6Z  plan-1  C01  0.020
 T6Z  plan-1  C03  0.020
 T6Z  plan-1  C05  0.020
 T6Z  plan-1  C06  0.020
 T6Z  plan-1  C07  0.020
 T6Z  plan-1  C12  0.020
 T6Z  plan-1  C13  0.020
 T6Z  plan-1  C14  0.020
 T6Z  plan-1  C15  0.020
 T6Z  plan-1  C16  0.020
 T6Z  plan-1  C17  0.020
 T6Z  plan-1  N02  0.020
 T6Z  plan-1  O04  0.020
 T6Z  plan-1  H4   0.020
 T6Z  plan-1  H7   0.020
 T6Z  plan-1  H8   0.020
 T6Z  plan-1  H9   0.020
 T6Z  plan-1  H10  0.020

