# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:57:31 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  25  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  -0.458  -1.4215  -0.5551  -3.3959
 790  C2    C  CH2    0  -0.480   0.0838  -0.3567  -3.5333
 790  C3    C  CR6    0   0.020   0.7572  -0.1307  -2.2011
 790  C4    C  CR6    0   0.217  -0.0022   0.2474  -1.0866
 790  N5    N  NH1    0  -0.662  -1.3743   0.3527  -1.1609
 790  C6    C  CH2    0  -0.283  -1.9975   0.4897  -2.4539
 790  C13   C  CR16   0  -0.342   2.1368  -0.2814  -2.0704
 790  C14   C  CR16   0  -0.281   2.7721  -0.0379  -0.8644
 790  C15   C  CR16   0  -0.364   2.0202   0.3621   0.2376
 790  C16   C  CR6    0   0.315   0.6459   0.5203   0.1390
 790  O17   O  O2     0  -0.674  -0.0968   0.9742   1.1655
 790  P18   P  P      0   1.211  -0.4774  -0.1104   2.4841
 790  O19   O  OP    -1  -0.886  -1.4102   0.7835   3.2836
 790  O20   O  O      0  -0.880  -1.1220  -1.3040   1.8021
 790  O21   O  OP    -1  -0.877   0.8669  -0.3937   3.1370
 790  H11   H  HCH2   0   0.234  -1.9031  -0.4852  -4.3724
 790  H12   H  HCH2   0   0.226  -1.6396  -1.5504  -2.9999
 790  H21A  H  HCH2   0   0.234   0.2692   0.5045  -4.1840
 790  H22   H  HCH2   0   0.240   0.5343  -1.2145  -4.0389
 790  HN5   H  HNH1   0   0.366  -1.7968   0.8583  -0.4004
 790  H61   H  HCH2   0   0.201  -1.8494   1.4902  -2.8882
 790  H62   H  HCH2   0   0.235  -3.0731   0.3493  -2.3369
 790  H13   H  HCR6   0   0.227   2.7137  -0.5846  -2.9376
 790  H14   H  HCR6   0   0.228   3.8446  -0.1570  -0.7754
 790  H15   H  HCR6   0   0.233   2.4972   0.5678   1.1867

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    1.524  0.020  1.524
 790  C1   C6    single    1.520  0.020  1.520
 790  C1   H11   single    0.970  0.020  1.090
 790  C1   H12   single    0.970  0.020  1.090
 790  C2   C3    single    1.510  0.020  1.510
 790  C2   H21A  single    0.970  0.020  1.090
 790  C2   H22   single    0.970  0.020  1.090
 790  C3   C4    aromatic  1.401  0.020  1.401
 790  C3   C13   aromatic  1.394  0.020  1.394
 790  C4   N5    single    1.378  0.020  1.378
 790  C4   C16   aromatic  1.413  0.020  1.413
 790  N5   C6    single    1.442  0.020  1.442
 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  1.385  0.020  1.385
 790  C13  H13   single    0.930  0.020  1.080
 790  C14  C15   aromatic  1.393  0.020  1.393
 790  C14  H14   single    0.930  0.020  1.080
 790  C15  C16   aromatic  1.387  0.020  1.387
 790  C15  H15   single    0.930  0.020  1.080
 790  C16  O17   single    1.346  0.020  1.346
 790  O17  P18   single    1.749  0.020  1.749
 790  P18  O19   deloc     1.519  0.020  1.519
 790  P18  O20   deloc     1.518  0.020  1.518
 790  P18  O21   deloc     1.521  0.020  1.521

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   107.13  3.000
 790  H12   C1   C6    109.01  3.000
 790  H11   C1   C6    110.08  3.000
 790  H12   C1   C2    110.37  3.000
 790  H11   C1   C2    110.30  3.000
 790  C6    C1   C2    109.91  3.000
 790  H22   C2   H21A  105.81  3.000
 790  H22   C2   C3    109.99  3.000
 790  H21A  C2   C3    109.33  3.000
 790  H22   C2   C1    110.28  3.000
 790  H21A  C2   C1    108.85  3.000
 790  C3    C2   C1    112.36  3.000
 790  C13   C3   C4    119.42  3.000
 790  C13   C3   C2    120.53  3.000
 790  C4    C3   C2    120.05  3.000
 790  C16   C4   N5    119.25  3.000
 790  C16   C4   C3    119.58  3.000
 790  N5    C4   C3    121.16  3.000
 790  HN5   N5   C6    116.65  3.000
 790  HN5   N5   C4    114.56  3.000
 790  C6    N5   C4    119.08  3.000
 790  H62   C6   H61   106.98  3.000
 790  H62   C6   N5    108.53  3.000
 790  H61   C6   N5    112.46  3.000
 790  H62   C6   C1    110.58  3.000
 790  H61   C6   C1    109.22  3.000
 790  N5    C6   C1    109.06  3.000
 790  H13   C13  C14   120.10  3.000
 790  H13   C13  C3    118.79  3.000
 790  C14   C13  C3    121.11  3.000
 790  H14   C14  C15   120.09  3.000
 790  H14   C14  C13   120.44  3.000
 790  C15   C14  C13   119.47  3.000
 790  H15   C15  C16   118.53  3.000
 790  H15   C15  C14   120.71  3.000
 790  C16   C15  C14   120.76  3.000
 790  O17   C16  C15   122.07  3.000
 790  O17   C16  C4    118.27  3.000
 790  C15   C16  C4    119.61  3.000
 790  P18   O17  C16   119.07  3.000
 790  O21   P18  O20   114.93  3.000
 790  O21   P18  O19   115.23  3.000
 790  O20   P18  O19   115.99  3.000
 790  O21   P18  O17   104.28  3.000
 790  O20   P18  O17   103.96  3.000
 790  O19   P18  O17    99.53  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    -17.76  30.0  1
 790  Var_02    C4   N5   C6   C1     47.78  30.0  1
 790  Var_03    N5   C6   C1   C2    -59.96  30.0  1
 790  Var_04    C6   C1   C2   C3     45.43  30.0  1
 790  Var_05    C6   N5   C4   C3    -19.48  30.0  1
 790  Var_06    O19  P18  O17  C16  -174.63  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

