# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:34:29 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-cyanoquinolin-8-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
#
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
 772  772  '2-cyanoquinolin-8-yl dihydrogen phosphate'  ligand  24  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_772
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
 772  C1   C  CR16  0  -0.246  -3.2927  -0.2177   0.3924
 772  C2   C  CR16  0  -0.318  -3.1287   0.0823  -0.9305
 772  C3   C  CR66  0   0.106  -1.8337   0.1004  -1.4928
 772  C4   C  CR66  0   0.147  -0.7074  -0.1889  -0.6792
 772  C5   C  CR6   0   0.337  -0.9230  -0.4912   0.6908
 772  C6   C  CR16  0  -0.328  -2.1827  -0.5046   1.2150
 772  C7   C  CR16  0  -0.178  -1.5936   0.3973  -2.8500
 772  C8   C  CR16  0  -0.273  -0.3139   0.3922  -3.3269
 772  C9   C  CR6   0   0.188   0.7201   0.0826  -2.4206
 772  N10  N  N     0  -0.409   0.5484  -0.1973  -1.1551
 772  O11  O  O2    0  -0.602   0.1633  -0.8072   1.4610
 772  P12  P  P     0   1.443   0.9485   0.3693   2.2449
 772  O13  O  O     0  -0.686   1.0718   1.6451   1.5239
 772  O14  O  OH1   0  -0.723   2.2574  -0.4766   2.5514
 772  C15  C  CSP   0   0.055   2.0813   0.0585  -2.8899
 772  N16  N  NS    0  -0.229   3.1653   0.0386  -3.2752
 772  O17  O  OH1   0  -0.728   0.1610   0.5866   3.6131
 772  H1   H  HCR6  0   0.280  -4.2829  -0.2364   0.8268
 772  H2   H  HCR6  0   0.275  -3.9823   0.3036  -1.5580
 772  H6   H  HCR6  0   0.289  -2.3345  -0.7437   2.2594
 772  H7   H  HCR6  0   0.290  -2.4250   0.6242  -3.5047
 772  H8   H  HCR6  0   0.299  -0.0896   0.6120  -4.3609
 772  H14  H  HOH1  0   0.510   2.9242  -0.0043   3.0693
 772  H17  H  HOH1  0   0.500   0.0807  -0.1883   4.1862

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
 772  C1   C2   aromatic  1.366  0.020  1.366
 772  C1   C6   aromatic  1.411  0.020  1.411
 772  C1   H1   single    0.930  0.020  1.080
 772  C2   C3   aromatic  1.412  0.020  1.412
 772  C2   H2   single    0.930  0.020  1.080
 772  C3   C4   aromatic  1.419  0.020  1.419
 772  C3   C7   aromatic  1.410  0.020  1.410
 772  C4   C5   aromatic  1.419  0.020  1.419
 772  C4   N10  aromatic  1.343  0.020  1.343
 772  C5   C6   aromatic  1.365  0.020  1.365
 772  C5   O11  single    1.369  0.020  1.369
 772  C6   H6   single    0.930  0.020  1.080
 772  C7   C8   aromatic  1.366  0.020  1.366
 772  C7   H7   single    0.930  0.020  1.080
 772  C8   C9   aromatic  1.409  0.020  1.409
 772  C8   H8   single    0.930  0.020  1.080
 772  C9   N10  aromatic  1.307  0.020  1.307
 772  C9   C15  single    1.440  0.020  1.440
 772  O11  P12  single    1.617  0.020  1.617
 772  P12  O13  double    1.471  0.020  1.471
 772  P12  O14  single    1.588  0.020  1.588
 772  P12  O17  single    1.594  0.020  1.594
 772  O14  H14  single    0.850  0.020  0.980
 772  C15  N16  triple    1.151  0.020  1.151
 772  O17  H17  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
 772  H1   C1   C6   118.85  3.000
 772  H1   C1   C2   120.18  3.000
 772  C6   C1   C2   120.97  3.000
 772  H2   C2   C3   119.33  3.000
 772  H2   C2   C1   120.77  3.000
 772  C3   C2   C1   119.90  3.000
 772  C7   C3   C4   117.36  3.000
 772  C7   C3   C2   122.84  3.000
 772  C4   C3   C2   119.80  3.000
 772  N10  C4   C5   118.86  3.000
 772  N10  C4   C3   122.70  3.000
 772  C5   C4   C3   118.44  3.000
 772  O11  C5   C6   120.95  3.000
 772  O11  C5   C4   118.16  3.000
 772  C6   C5   C4   120.87  3.000
 772  H6   C6   C5   120.16  3.000
 772  H6   C6   C1   119.82  3.000
 772  C5   C6   C1   120.02  3.000
 772  H7   C7   C8   120.62  3.000
 772  H7   C7   C3   119.71  3.000
 772  C8   C7   C3   119.67  3.000
 772  H8   C8   C9   120.51  3.000
 772  H8   C8   C7   121.86  3.000
 772  C9   C8   C7   117.63  3.000
 772  C15  C9   N10  115.85  3.000
 772  C15  C9   C8   119.18  3.000
 772  N10  C9   C8   124.96  3.000
 772  C9   N10  C4   117.68  3.000
 772  P12  O11  C5   119.35  3.000
 772  O17  P12  O14  108.31  3.000
 772  O17  P12  O13  110.13  3.000
 772  O14  P12  O13  119.18  3.000
 772  O17  P12  O11  105.99  3.000
 772  O14  P12  O11   96.10  3.000
 772  O13  P12  O11  115.74  3.000
 772  H14  O14  P12  114.29  3.000
 772  N16  C15  C9   180.00  3.000
 772  H17  O17  P12  116.14  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
 772  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 772  CONST_02  C7   C3   C2   C1   180.00   0.0  0
 772  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 772  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 772  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 772  CONST_06  N10  C4   C3   C2   180.00   0.0  0
 772  CONST_07  C8   C7   C3   C2   180.00   0.0  0
 772  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 772  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 772  CONST_10  C9   N10  C4   C3     0.00   0.0  0
 772  CONST_11  C9   C8   C7   C3     0.00   0.0  0
 772  CONST_12  C8   C7   C3   C4     0.00   0.0  0
 772  CONST_13  C8   C9   N10  C4     0.00   0.0  0
 772  CONST_14  C7   C3   C4   C5   180.00   0.0  0
 772  CONST_15  C9   N10  C4   C5   180.00   0.0  0
 772  CONST_16  N10  C4   C5   C6   180.00   0.0  0
 772  CONST_17  N10  C4   C3   C7     0.00   0.0  0
 772  CONST_18  N10  C9   C8   C7     0.00   0.0  0
 772  CONST_19  O11  C5   C6   C1   180.00   0.0  0
 772  CONST_20  O11  C5   C4   C3   180.00   0.0  0
 772  CONST_21  C15  C9   N10  C4   180.00   0.0  0
 772  CONST_22  C15  C9   C8   C7   180.00   0.0  0
 772  CONST_23  O11  C5   C4   N10    0.00   0.0  0
 772  CONST_24  H6   C6   C1   C2   180.00   0.0  0
 772  CONST_25  H7   C7   C3   C2     0.00   0.0  0
 772  CONST_26  H1   C1   C2   C3   180.00   0.0  0
 772  CONST_27  H8   C8   C7   C3   180.00   0.0  0
 772  CONST_28  H2   C2   C3   C4   180.00   0.0  0
 772  Var_01    O13  P12  O11  C5   -37.54  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
 772  plan-1  C1   0.020
 772  plan-1  C2   0.020
 772  plan-1  C3   0.020
 772  plan-1  C4   0.020
 772  plan-1  C5   0.020
 772  plan-1  C6   0.020
 772  plan-1  C7   0.020
 772  plan-1  C8   0.020
 772  plan-1  C9   0.020
 772  plan-1  N10  0.020
 772  plan-1  O11  0.020
 772  plan-1  C15  0.020
 772  plan-1  N16  0.020
 772  plan-1  H1   0.020
 772  plan-1  H2   0.020
 772  plan-1  H6   0.020
 772  plan-1  H7   0.020
 772  plan-1  H8   0.020

