# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:17:14 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: benzyl 2-formylphenyl hydrogen (R)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P@](=O)(OCc1ccccc1)Oc2ccccc2C=O
#
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
 PSN  PSN  'benzyl 2-formylphenyl hydrogen (R)-phosphate'  ligand  32  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PSN
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
 PSN  C1    C  CR16   0  -0.240  18.2741  24.7914  19.9759
 PSN  C2    C  CR16   0  -0.259  17.5728  23.6115  19.7598
 PSN  C3    C  CR16   0  -0.289  16.2823  23.6795  19.2666
 PSN  C4    C  CR6    0  -0.088  15.6760  24.9046  18.9812
 PSN  C5    C  CR6    0   0.380  16.3993  26.0881  19.1922
 PSN  C6    C  CR16   0  -0.330  17.6952  26.0193  19.6903
 PSN  C7    C  C1     0   0.121  14.2836  24.8545  18.5111
 PSN  O8    O  O2     0  -0.632  15.8456  27.2944  18.9566
 PSN  P9    P  P      0   1.377  15.9092  27.9789  17.4289
 PSN  O10   O  O2     0  -0.613  17.4705  28.4725  17.3932
 PSN  O11   O  O      0  -0.774  14.9928  29.1511  17.5155
 PSN  C12   C  CH2    0  -0.187  17.9027  29.5318  18.2163
 PSN  C13   C  C      0   0.034  19.4051  29.5345  18.3106
 PSN  C16   C  C1     0  -0.293  20.0493  30.6888  18.7519
 PSN  C17   C  C1     0  -0.243  21.4287  30.7244  18.8914
 PSN  C18   C  C1     0  -0.270  22.1896  29.6025  18.5846
 PSN  C19   C  C1     0  -0.238  21.5558  28.4511  18.1407
 PSN  C20   C  C1     0  -0.304  20.1726  28.4154  18.0042
 PSN  O32   O  OP    -1  -0.766  15.8187  26.9085  16.3990
 PSN  O25   O  O      0  -0.378  13.5414  25.7892  18.3266
 PSN  H1    H  HCR6   0   0.270  19.2830  24.7589  20.3667
 PSN  H2    H  HCR6   0   0.264  18.0260  22.6548  19.9793
 PSN  H3    H  HCR6   0   0.270  15.7220  22.7666  19.0994
 PSN  H6    H  HCR6   0   0.269  18.2476  26.9343  19.8619
 PSN  H7    H  H      0   0.191  13.9273  23.8199  18.3456
 PSN  H121  H  HCH2   0   0.229  17.4905  29.4430  19.2291
 PSN  H122  H  HCH2   0   0.237  17.5590  30.4947  17.8239
 PSN  H16   H  H      0   0.250  19.4660  31.5718  18.9881
 PSN  H17   H  H      0   0.254  21.9103  31.6311  19.2345
 PSN  H18   H  H      0   0.253  23.2667  29.6286  18.6874
 PSN  H19   H  H      0   0.253  22.1383  27.5720  17.8950
 PSN  H20   H  H      0   0.253  19.6986  27.5094  17.6520

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
 PSN  C1   C2    aromatic  1.389  0.020  1.389
 PSN  C1   C6    aromatic  1.387  0.020  1.387
 PSN  C1   H1    single    0.930  0.020  1.080
 PSN  C2   C3    aromatic  1.383  0.020  1.383
 PSN  C2   H2    single    0.930  0.020  1.080
 PSN  C3   C4    aromatic  1.396  0.020  1.396
 PSN  C3   H3    single    0.930  0.020  1.080
 PSN  C4   C5    aromatic  1.403  0.020  1.403
 PSN  C4   C7    single    1.470  0.020  1.470
 PSN  C5   C6    aromatic  1.390  0.020  1.390
 PSN  C5   O8    single    1.348  0.020  1.348
 PSN  C6   H6    single    0.930  0.020  1.080
 PSN  C7   O25   double    1.208  0.020  1.208
 PSN  C7   H7    single    0.930  0.020  1.080
 PSN  O8   P9    single    1.675  0.020  1.675
 PSN  P9   O10   single    1.638  0.020  1.638
 PSN  P9   O11   deloc     1.490  0.020  1.490
 PSN  P9   O32   deloc     1.488  0.020  1.488
 PSN  O10  C12   single    1.409  0.020  1.409
 PSN  C12  C13   single    1.505  0.020  1.505
 PSN  C12  H121  single    0.970  0.020  1.090
 PSN  C12  H122  single    0.970  0.020  1.090
 PSN  C13  C16   aromatic  1.394  0.020  1.394
 PSN  C13  C20   aromatic  1.391  0.020  1.391
 PSN  C16  C17   aromatic  1.387  0.020  1.387
 PSN  C16  H16   single    0.930  0.020  1.080
 PSN  C17  C18   aromatic  1.390  0.020  1.390
 PSN  C17  H17   single    0.930  0.020  1.080
 PSN  C18  C19   aromatic  1.387  0.020  1.387
 PSN  C18  H18   single    0.930  0.020  1.080
 PSN  C19  C20   aromatic  1.390  0.020  1.390
 PSN  C19  H19   single    0.930  0.020  1.080
 PSN  C20  H20   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
 PSN  H1    C1   C6    119.33  3.000
 PSN  H1    C1   C2    120.08  3.000
 PSN  C6    C1   C2    120.59  3.000
 PSN  H2    C2   C3    120.46  3.000
 PSN  H2    C2   C1    120.55  3.000
 PSN  C3    C2   C1    118.99  3.000
 PSN  H3    C3   C4    118.87  3.000
 PSN  H3    C3   C2    119.72  3.000
 PSN  C4    C3   C2    121.41  3.000
 PSN  C7    C4   C5    124.41  3.000
 PSN  C7    C4   C3    116.52  3.000
 PSN  C5    C4   C3    119.04  3.000
 PSN  O8    C5   C6    119.33  3.000
 PSN  O8    C5   C4    121.11  3.000
 PSN  C6    C5   C4    119.53  3.000
 PSN  H6    C6   C5    119.39  3.000
 PSN  H6    C6   C1    120.17  3.000
 PSN  C5    C6   C1    120.44  3.000
 PSN  H7    C7   O25   120.19  3.000
 PSN  H7    C7   C4    112.61  3.000
 PSN  O25   C7   C4    127.18  3.000
 PSN  P9    O8   C5    120.62  3.000
 PSN  O32   P9   O11   124.65  3.000
 PSN  O32   P9   O10   105.05  3.000
 PSN  O11   P9   O10   110.51  3.000
 PSN  O32   P9   O8    109.57  3.000
 PSN  O11   P9   O8    104.18  3.000
 PSN  O10   P9   O8    100.32  3.000
 PSN  C12   O10  P9    120.40  3.000
 PSN  H122  C12  H121  106.50  3.000
 PSN  H122  C12  C13   109.51  3.000
 PSN  H121  C12  C13   108.50  3.000
 PSN  H122  C12  O10   110.82  3.000
 PSN  H121  C12  O10   111.30  3.000
 PSN  C13   C12  O10   110.12  3.000
 PSN  C20   C13  C16   118.75  3.000
 PSN  C20   C13  C12   122.37  3.000
 PSN  C16   C13  C12   118.87  3.000
 PSN  H16   C16  C17   119.49  3.000
 PSN  H16   C16  C13   119.65  3.000
 PSN  C17   C16  C13   120.86  3.000
 PSN  H17   C17  C18   120.17  3.000
 PSN  H17   C17  C16   119.73  3.000
 PSN  C18   C17  C16   120.10  3.000
 PSN  H18   C18  C19   120.34  3.000
 PSN  H18   C18  C17   120.29  3.000
 PSN  C19   C18  C17   119.37  3.000
 PSN  H19   C19  C20   119.48  3.000
 PSN  H19   C19  C18   120.04  3.000
 PSN  C20   C19  C18   120.48  3.000
 PSN  H20   C20  C19   119.30  3.000
 PSN  H20   C20  C13   120.26  3.000
 PSN  C19   C20  C13   120.44  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
 PSN  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 PSN  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 PSN  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 PSN  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 PSN  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 PSN  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 PSN  CONST_07  C18  C17  C16  C13    0.00   0.0  0
 PSN  CONST_08  C18  C19  C20  C13    0.00   0.0  0
 PSN  CONST_09  C19  C20  C13  C16    0.00   0.0  0
 PSN  CONST_10  C19  C18  C17  C16    0.00   0.0  0
 PSN  CONST_11  C20  C13  C16  C17    0.00   0.0  0
 PSN  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 PSN  CONST_13  O8   C5   C6   C1   180.00   0.0  0
 PSN  CONST_14  C7   C4   C3   C2   180.00   0.0  0
 PSN  CONST_15  O8   C5   C4   C3   180.00   0.0  0
 PSN  CONST_16  C7   C4   C5   C6   180.00   0.0  0
 PSN  CONST_17  C17  C16  C13  C12  180.00   0.0  0
 PSN  CONST_18  C19  C20  C13  C12  180.00   0.0  0
 PSN  CONST_19  H3   C3   C2   C1   180.00   0.0  0
 PSN  CONST_20  H6   C6   C1   C2   180.00   0.0  0
 PSN  CONST_21  H1   C1   C2   C3   180.00   0.0  0
 PSN  CONST_22  H2   C2   C3   C4   180.00   0.0  0
 PSN  CONST_23  H17  C17  C16  C13  180.00   0.0  0
 PSN  CONST_24  H19  C19  C20  C13  180.00   0.0  0
 PSN  CONST_25  H20  C20  C13  C16  180.00   0.0  0
 PSN  CONST_26  H18  C18  C17  C16  180.00   0.0  0
 PSN  CONST_27  H16  C16  C17  C18  180.00   0.0  0
 PSN  Var_01    O25  C7   C4   C3   172.76  30.0  2
 PSN  Var_02    C16  C13  C12  O10  162.24  30.0  2
 PSN  Var_03    O10  P9   O8   C5   -75.68  30.0  3
 PSN  Var_04    C13  C12  O10  P9   163.50  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
 PSN  plan-1  C1   0.020
 PSN  plan-1  C2   0.020
 PSN  plan-1  C3   0.020
 PSN  plan-1  C4   0.020
 PSN  plan-1  C5   0.020
 PSN  plan-1  C6   0.020
 PSN  plan-1  C7   0.020
 PSN  plan-1  O8   0.020
 PSN  plan-1  H1   0.020
 PSN  plan-1  H2   0.020
 PSN  plan-1  H3   0.020
 PSN  plan-1  H6   0.020
 PSN  plan-2  C12  0.020
 PSN  plan-2  C13  0.020
 PSN  plan-2  C16  0.020
 PSN  plan-2  C17  0.020
 PSN  plan-2  C18  0.020
 PSN  plan-2  C19  0.020
 PSN  plan-2  C20  0.020
 PSN  plan-2  H16  0.020
 PSN  plan-2  H17  0.020
 PSN  plan-2  H18  0.020
 PSN  plan-2  H19  0.020
 PSN  plan-2  H20  0.020
 PSN  plan-3  C4   0.020
 PSN  plan-3  C7   0.020
 PSN  plan-3  O25  0.020
 PSN  plan-3  H7   0.020

