# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:09:40 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1cccc2CCCNc12
#
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
 790  790  '1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate'  ligand  27  15  .  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_790
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
 790  C1    C  CH2   0  -0.467  -1.4288  -0.5584  -3.3455
 790  C2    C  CH2   0  -0.481   0.0541  -0.2749  -3.5449
 790  C3    C  CR6   0   0.026   0.7655  -0.0690  -2.2325
 790  C4    C  CR6   0   0.291   0.0276   0.2878  -1.0902
 790  N5    N  NH1   0  -0.678  -1.3380   0.4074  -1.1248
 790  C6    C  CH2   0  -0.281  -2.0252   0.4652  -2.3963
 790  C13   C  CR16  0  -0.320   2.1431  -0.2203  -2.1368
 790  C14   C  CR16  0  -0.281   2.8234  -0.0044  -0.9476
 790  C15   C  CR16  0  -0.331   2.1052   0.3556   0.1847
 790  C16   C  CR6   0   0.270   0.7332   0.4884   0.1050
 790  O17   O  O2    0  -0.621   0.0045   0.8752   1.2228
 790  P18   P  P     0   1.442  -0.4264  -0.2451   2.2990
 790  O19   O  OH1   0  -0.727  -1.4031   0.6929   3.1346
 790  O20   O  O     0  -0.691  -0.9554  -1.5042   1.7509
 790  O21   O  OH1   0  -0.731   0.8606  -0.5396   3.1940
 790  H11   H  HCH2  0   0.244  -1.9542  -0.5227  -4.3004
 790  H12   H  HCH2  0   0.234  -1.5736  -1.5615  -2.9360
 790  H21A  H  HCH2  0   0.245   0.1660   0.6210  -4.1639
 790  H22   H  HCH2  0   0.251   0.5289  -1.0870  -4.0997
 790  HN5   H  HNH1  0   0.380  -1.7540   0.9521  -0.3880
 790  H61   H  HCH2  0   0.216  -1.9641   1.4637  -2.8500
 790  H62   H  HCH2  0   0.245  -3.0812   0.2574  -2.2206
 790  H13   H  HCR6  0   0.246   2.6947  -0.5045  -3.0258
 790  H14   H  HCR6  0   0.250   3.8980  -0.1145  -0.8976
 790  H15   H  HCR6  0   0.263   2.6114   0.5448   1.1228
 790  H19   H  HOH1  0   0.507  -1.8779   0.2385   3.8440
 790  H21   H  HOH1  0   0.499   1.2433   0.2221   3.6502

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
 790  C1   C2    single    1.523  0.020  1.523
 790  C1   C6    single    1.518  0.020  1.518
 790  C1   H11   single    0.970  0.020  1.090
 790  C1   H12   single    0.970  0.020  1.090
 790  C2   C3    single    1.507  0.020  1.507
 790  C2   H21A  single    0.970  0.020  1.090
 790  C2   H22   single    0.970  0.020  1.090
 790  C3   C4    aromatic  1.406  0.020  1.406
 790  C3   C13   aromatic  1.389  0.020  1.389
 790  C4   N5    single    1.371  0.020  1.371
 790  C4   C16   aromatic  1.402  0.020  1.402
 790  N5   C6    single    1.446  0.020  1.446
 790  N5   HN5   single    0.890  0.020  1.040
 790  C6   H61   single    0.970  0.020  1.090
 790  C6   H62   single    0.970  0.020  1.090
 790  C13  C14   aromatic  1.387  0.020  1.387
 790  C13  H13   single    0.930  0.020  1.080
 790  C14  C15   aromatic  1.388  0.020  1.388
 790  C14  H14   single    0.930  0.020  1.080
 790  C15  C16   aromatic  1.381  0.020  1.381
 790  C15  H15   single    0.930  0.020  1.080
 790  C16  O17   single    1.389  0.020  1.389
 790  O17  P18   single    1.612  0.020  1.612
 790  P18  O19   single    1.591  0.020  1.591
 790  P18  O20   double    1.472  0.020  1.472
 790  P18  O21   single    1.595  0.020  1.595
 790  O19  H19   single    0.850  0.020  0.980
 790  O21  H21   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
 790  H12   C1   H11   107.11  3.000
 790  H12   C1   C6    109.42  3.000
 790  H11   C1   C6    109.64  3.000
 790  H12   C1   C2    110.42  3.000
 790  H11   C1   C2    110.39  3.000
 790  C6    C1   C2    109.81  3.000
 790  H22   C2   H21A  106.07  3.000
 790  H22   C2   C3    109.81  3.000
 790  H21A  C2   C3    109.41  3.000
 790  H22   C2   C1    110.57  3.000
 790  H21A  C2   C1    109.02  3.000
 790  C3    C2   C1    111.78  3.000
 790  C13   C3   C4    119.48  3.000
 790  C13   C3   C2    120.88  3.000
 790  C4    C3   C2    119.64  3.000
 790  C16   C4   N5    120.68  3.000
 790  C16   C4   C3    117.69  3.000
 790  N5    C4   C3    121.62  3.000
 790  HN5   N5   C6    115.19  3.000
 790  HN5   N5   C4    116.12  3.000
 790  C6    N5   C4    119.92  3.000
 790  H62   C6   H61   107.07  3.000
 790  H62   C6   N5    108.11  3.000
 790  H61   C6   N5    111.90  3.000
 790  H62   C6   C1    110.65  3.000
 790  H61   C6   C1    109.44  3.000
 790  N5    C6   C1    109.64  3.000
 790  H13   C13  C14   119.62  3.000
 790  H13   C13  C3    118.46  3.000
 790  C14   C13  C3    121.91  3.000
 790  H14   C14  C15   120.18  3.000
 790  H14   C14  C13   120.75  3.000
 790  C15   C14  C13   119.07  3.000
 790  H15   C15  C16   119.86  3.000
 790  H15   C15  C14   120.67  3.000
 790  C16   C15  C14   119.47  3.000
 790  O17   C16  C15   120.10  3.000
 790  O17   C16  C4    117.49  3.000
 790  C15   C16  C4    122.37  3.000
 790  P18   O17  C16   118.94  3.000
 790  O21   P18  O20   109.94  3.000
 790  O21   P18  O19   108.03  3.000
 790  O20   P18  O19   118.64  3.000
 790  O21   P18  O17   106.69  3.000
 790  O20   P18  O17   116.24  3.000
 790  O19   P18  O17    96.03  3.000
 790  H19   O19  P18   114.18  3.000
 790  H21   O21  P18   116.02  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
 790  CONST_01  C15  C16  C4   C3      0.00   0.0  0
 790  CONST_02  C15  C14  C13  C3      0.00   0.0  0
 790  CONST_03  C14  C13  C3   C4      0.00   0.0  0
 790  CONST_04  C14  C15  C16  C4      0.00   0.0  0
 790  CONST_05  C16  C4   C3   C13     0.00   0.0  0
 790  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 790  CONST_07  O17  C16  C4   C3    180.00   0.0  0
 790  CONST_08  O17  C16  C4   N5      0.00   0.0  0
 790  CONST_09  O17  C16  C15  C14   180.00   0.0  0
 790  CONST_10  H13  C13  C3   C2      0.00   0.0  0
 790  CONST_11  H14  C14  C13  C3    180.00   0.0  0
 790  CONST_12  H15  C15  C16  C4    180.00   0.0  0
 790  Var_01    C4   C3   C2   C1    -20.95  30.0  1
 790  Var_02    C4   N5   C6   C1     42.50  30.0  1
 790  Var_03    N5   C6   C1   C2    -59.18  30.0  1
 790  Var_04    C6   C1   C2   C3     48.67  30.0  1
 790  Var_05    C6   N5   C4   C3    -13.96  30.0  1
 790  Var_06    O19  P18  O17  C16  -170.26  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
 790  plan-1  C2   0.020
 790  plan-1  C3   0.020
 790  plan-1  C4   0.020
 790  plan-1  N5   0.020
 790  plan-1  C13  0.020
 790  plan-1  C14  0.020
 790  plan-1  C15  0.020
 790  plan-1  C16  0.020
 790  plan-1  O17  0.020
 790  plan-1  H13  0.020
 790  plan-1  H14  0.020
 790  plan-1  H15  0.020

