# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:37:21 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: ({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CNC(=O)OCc1ccccc1
#
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
 FOS  FOS  '({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid'  ligand  28  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FOS
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
 FOS  C1    C  CR6   0   0.073  -0.1900  -0.4402  -3.1500
 FOS  C2    C  CR16  0  -0.298   1.0431  -0.8754  -3.6233
 FOS  C3    C  CR16  0  -0.241   1.5695  -0.3609  -4.8017
 FOS  C4    C  CR16  0  -0.262   0.8661   0.6004  -5.5138
 FOS  C5    C  CR16  0  -0.243  -0.3661   1.0428  -5.0464
 FOS  C6    C  CR16  0  -0.282  -0.8903   0.5238  -3.8718
 FOS  C     C  CH2   0  -0.238  -0.7510  -0.9818  -1.8703
 FOS  O     O  O2    0  -0.478  -0.5394   0.0179  -0.8653
 FOS  C'    C  C     0   0.765  -0.9606  -0.2666   0.3691
 FOS  O'    O  O     0  -0.512  -1.4776  -1.3147   0.6918
 FOS  N     N  NH1   0  -0.659  -0.7511   0.7795   1.1950
 FOS  CM    C  CH2   0  -0.583  -1.0179   0.7026   2.6050
 FOS  P     P  P     0   1.357   0.4574   0.1137   3.4925
 FOS  O1P   O  O     0  -0.706   1.0105  -1.1795   3.0305
 FOS  O2P   O  OH1   0  -0.744  -0.0679   0.1833   5.0076
 FOS  O3P   O  OH1   0  -0.746   1.5730   1.2590   3.3175
 FOS  H2    H  HCR6  0   0.256   1.5971  -1.6237  -3.0691
 FOS  H3    H  HCR6  0   0.259   2.5285  -0.7110  -5.1606
 FOS  H4    H  HCR6  0   0.259   1.2735   1.0026  -6.4324
 FOS  H5    H  HCR6  0   0.259  -0.9204   1.7891  -5.6004
 FOS  H6    H  HCR6  0   0.255  -1.8554   0.8666  -3.5175
 FOS  H1    H  HCH2  0   0.250  -0.2509  -1.9110  -1.5910
 FOS  H2A   H  HCH2  0   0.249  -1.8190  -1.1873  -1.9707
 FOS  HN    H  HNH1  0   0.412  -0.2894   1.6012   0.8394
 FOS  HM1   H  HCH2  0   0.300  -1.8474   0.0225   2.7977
 FOS  HM2   H  HCH2  0   0.309  -1.3139   1.6852   2.9741
 FOS  HOP2  H  HOH1  0   0.498   0.5377  -0.1903   5.6629
 FOS  HOP3  H  HOH1  0   0.491   1.3326   2.1331   3.6517

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
 FOS  C1   C2    aromatic  1.391  0.020  1.391
 FOS  C1   C6    aromatic  1.393  0.020  1.393
 FOS  C1   C     single    1.499  0.020  1.499
 FOS  C2   C3    aromatic  1.389  0.020  1.389
 FOS  C2   H2    single    0.930  0.020  1.080
 FOS  C3   C4    aromatic  1.388  0.020  1.388
 FOS  C3   H3    single    0.930  0.020  1.080
 FOS  C4   C5    aromatic  1.390  0.020  1.390
 FOS  C4   H4    single    0.930  0.020  1.080
 FOS  C5   C6    aromatic  1.387  0.020  1.387
 FOS  C5   H5    single    0.930  0.020  1.080
 FOS  C6   H6    single    0.930  0.020  1.080
 FOS  C    O     single    1.433  0.020  1.433
 FOS  C    H1    single    0.970  0.020  1.090
 FOS  C    H2A   single    0.970  0.020  1.090
 FOS  O    C'    single    1.335  0.020  1.335
 FOS  C'   O'    double    1.212  0.020  1.212
 FOS  C'   N     single    1.349  0.020  1.349
 FOS  N    CM    single    1.437  0.020  1.437
 FOS  N    HN    single    0.860  0.020  1.020
 FOS  CM   P     single    1.820  0.020  1.820
 FOS  CM   HM1   single    0.970  0.020  1.090
 FOS  CM   HM2   single    0.970  0.020  1.090
 FOS  P    O1P   double    1.481  0.020  1.481
 FOS  P    O2P   single    1.605  0.020  1.605
 FOS  P    O3P   single    1.608  0.020  1.608
 FOS  O2P  HOP2  single    0.850  0.020  0.980
 FOS  O3P  HOP3  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
 FOS  C     C1   C6   120.28  3.000
 FOS  C     C1   C2   120.63  3.000
 FOS  C6    C1   C2   119.08  3.000
 FOS  H2    C2   C3   119.73  3.000
 FOS  H2    C2   C1   119.70  3.000
 FOS  C3    C2   C1   120.57  3.000
 FOS  H3    C3   C4   120.20  3.000
 FOS  H3    C3   C2   119.81  3.000
 FOS  C4    C3   C2   119.99  3.000
 FOS  H4    C4   C5   120.05  3.000
 FOS  H4    C4   C3   120.14  3.000
 FOS  C5    C4   C3   119.81  3.000
 FOS  H5    C5   C6   119.86  3.000
 FOS  H5    C5   C4   120.09  3.000
 FOS  C6    C5   C4   120.05  3.000
 FOS  H6    C6   C5   119.68  3.000
 FOS  H6    C6   C1   119.82  3.000
 FOS  C5    C6   C1   120.51  3.000
 FOS  H2A   C    H1   108.14  3.000
 FOS  H2A   C    O    109.87  3.000
 FOS  H1    C    O    110.28  3.000
 FOS  H2A   C    C1   110.83  3.000
 FOS  H1    C    C1   110.77  3.000
 FOS  O     C    C1   106.94  3.000
 FOS  C'    O    C    116.95  3.000
 FOS  N     C'   O'   125.00  3.000
 FOS  N     C'   O    110.60  3.000
 FOS  O'    C'   O    124.39  3.000
 FOS  HN    N    CM   118.36  3.000
 FOS  HN    N    C'   119.18  3.000
 FOS  CM    N    C'   122.02  3.000
 FOS  HM2   CM   HM1  107.21  3.000
 FOS  HM2   CM   P    110.28  3.000
 FOS  HM1   CM   P    109.20  3.000
 FOS  HM2   CM   N    109.53  3.000
 FOS  HM1   CM   N    110.37  3.000
 FOS  P     CM   N    110.21  3.000
 FOS  O3P   P    O2P  107.39  3.000
 FOS  O3P   P    O1P  109.20  3.000
 FOS  O2P   P    O1P  117.05  3.000
 FOS  O3P   P    CM   106.19  3.000
 FOS  O2P   P    CM   100.43  3.000
 FOS  O1P   P    CM   115.68  3.000
 FOS  HOP2  O2P  P    114.70  3.000
 FOS  HOP3  O3P  P    115.72  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
 FOS  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 FOS  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 FOS  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 FOS  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 FOS  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 FOS  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 FOS  CONST_07  C    C1  C2  C3   180.00   0.0  0
 FOS  CONST_08  C    C1  C6  C5   180.00   0.0  0
 FOS  CONST_09  H3   C3  C2  C1   180.00   0.0  0
 FOS  CONST_10  H5   C5  C6  C1   180.00   0.0  0
 FOS  CONST_11  H6   C6  C1  C2   180.00   0.0  0
 FOS  CONST_12  H4   C4  C3  C2   180.00   0.0  0
 FOS  CONST_13  H2   C2  C3  C4   180.00   0.0  0
 FOS  Var_01    O    C   C1  C2   102.46  30.0  2
 FOS  Var_02    O'   C'  O   C      1.62  30.0  3
 FOS  Var_03    CM   N   C'  O   -175.06  30.0  2
 FOS  Var_04    P    CM  N   C'    89.31  30.0  3
 FOS  Var_05    O1P  P   CM  N    -55.54  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
 FOS  plan-1  C1  0.020
 FOS  plan-1  C2  0.020
 FOS  plan-1  C3  0.020
 FOS  plan-1  C4  0.020
 FOS  plan-1  C5  0.020
 FOS  plan-1  C6  0.020
 FOS  plan-1  C   0.020
 FOS  plan-1  H2  0.020
 FOS  plan-1  H3  0.020
 FOS  plan-1  H4  0.020
 FOS  plan-1  H5  0.020
 FOS  plan-1  H6  0.020
 FOS  plan-2  O   0.020
 FOS  plan-2  C'  0.020
 FOS  plan-2  O'  0.020
 FOS  plan-2  N   0.020

