# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:58:38 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  26  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 GRAND
;

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   0.077  -0.1614  -0.4660  -3.1322
 FOS  C2   C  CR16   0  -0.300   1.0359  -0.9377  -3.6584
 FOS  C3   C  CR16   0  -0.241   1.5464  -0.4104  -4.8387
 FOS  C4   C  CR16   0  -0.263   0.8629   0.5999  -5.5004
 FOS  C5   C  CR16   0  -0.243  -0.3337   1.0797  -4.9796
 FOS  C6   C  CR16   0  -0.285  -0.8410   0.5489  -3.8033
 FOS  C    C  CH2    0  -0.231  -0.7153  -1.0218  -1.8541
 FOS  O    O  O2     0  -0.490  -0.4621  -0.0587  -0.8317
 FOS  C'   C  C      0   0.734  -1.0635  -0.2593   0.3581
 FOS  O'   O  O      0  -0.539  -1.7468  -1.2390   0.5952
 FOS  N    N  NH1    0  -0.631  -0.8394   0.7688   1.1832
 FOS  CM   C  CH2    0  -0.584  -1.0891   0.7049   2.6127
 FOS  P    P  P      0   1.152   0.4904   0.3780   3.5546
 FOS  O1P  O  O      0  -0.900   0.9595  -0.9965   3.0683
 FOS  O2P  O  OP    -1  -0.904   0.0647   0.4196   5.0267
 FOS  O3P  O  OP    -1  -0.908   1.4096   1.5319   3.1282
 FOS  H2   H  HCR6   0   0.255   1.5752  -1.7250  -3.1449
 FOS  H3   H  HCR6   0   0.257   2.4776  -0.7892  -5.2394
 FOS  H4   H  HCR6   0   0.257   1.2570   1.0110  -6.4208
 FOS  H5   H  HCR6   0   0.257  -0.8740   1.8638  -5.4942
 FOS  H6   H  HCR6   0   0.253  -1.7786   0.9209  -3.4068
 FOS  H1   H  HCH2   0   0.240  -0.2393  -1.9741  -1.6077
 FOS  H2A  H  HCH2   0   0.240  -1.7884  -1.1997  -1.9531
 FOS  HN   H  HNH1   0   0.375  -0.1279   1.4291   0.9082
 FOS  HM1  H  HCH2   0   0.216  -1.8360  -0.0667   2.7989
 FOS  HM2  H  HCH2   0   0.206  -1.5379   1.6536   2.9237

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  1.390  0.020  1.390
 FOS  C1  C6   aromatic  1.394  0.020  1.394
 FOS  C1  C    single    1.500  0.020  1.500
 FOS  C2  C3   aromatic  1.390  0.020  1.390
 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    1.427  0.020  1.427
 FOS  C   H1   single    0.970  0.020  1.090
 FOS  C   H2A  single    0.970  0.020  1.090
 FOS  O   C'   single    1.348  0.020  1.348
 FOS  C'  O'   double    1.218  0.020  1.218
 FOS  C'  N    single    1.337  0.020  1.337
 FOS  N   CM   single    1.453  0.020  1.453
 FOS  N   HN   single    0.890  0.020  1.040
 FOS  CM  P    single    1.868  0.020  1.868
 FOS  CM  HM1  single    0.970  0.020  1.090
 FOS  CM  HM2  single    0.970  0.020  1.090
 FOS  P   O1P  deloc     1.532  0.020  1.532
 FOS  P   O2P  deloc     1.533  0.020  1.533
 FOS  P   O3P  deloc     1.536  0.020  1.536

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   120.01  3.000
 FOS  C    C1  C2   120.99  3.000
 FOS  C6   C1  C2   119.00  3.000
 FOS  H2   C2  C3   119.69  3.000
 FOS  H2   C2  C1   119.72  3.000
 FOS  C3   C2  C1   120.59  3.000
 FOS  H3   C3  C4   120.14  3.000
 FOS  H3   C3  C2   119.84  3.000
 FOS  C4   C3  C2   120.02  3.000
 FOS  H4   C4  C5   120.05  3.000
 FOS  H4   C4  C3   120.18  3.000
 FOS  C5   C4  C3   119.77  3.000
 FOS  H5   C5  C6   119.86  3.000
 FOS  H5   C5  C4   120.10  3.000
 FOS  C6   C5  C4   120.03  3.000
 FOS  H6   C6  C5   119.70  3.000
 FOS  H6   C6  C1   119.71  3.000
 FOS  C5   C6  C1   120.59  3.000
 FOS  H2A  C   H1   107.85  3.000
 FOS  H2A  C   O    110.44  3.000
 FOS  H1   C   O    110.44  3.000
 FOS  H2A  C   C1   110.24  3.000
 FOS  H1   C   C1   110.74  3.000
 FOS  O    C   C1   107.15  3.000
 FOS  C'   O   C    116.91  3.000
 FOS  N    C'  O'   126.33  3.000
 FOS  N    C'  O    110.82  3.000
 FOS  O'   C'  O    122.81  3.000
 FOS  HN   N   CM   114.73  3.000
 FOS  HN   N   C'   116.95  3.000
 FOS  CM   N   C'   122.99  3.000
 FOS  HM2  CM  HM1  106.51  3.000
 FOS  HM2  CM  P    110.80  3.000
 FOS  HM1  CM  P    111.68  3.000
 FOS  HM2  CM  N    108.17  3.000
 FOS  HM1  CM  N    108.49  3.000
 FOS  P    CM  N    111.01  3.000
 FOS  O3P  P   O2P  114.36  3.000
 FOS  O3P  P   O1P  113.76  3.000
 FOS  O2P  P   O1P  114.48  3.000
 FOS  O3P  P   CM   103.57  3.000
 FOS  O2P  P   CM   104.16  3.000
 FOS  O1P  P   CM   104.83  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   103.81  30.0  2
 FOS  Var_02    O'   C'  O   C      3.25  30.0  3
 FOS  Var_03    CM   N   C'  O   -165.28  30.0  2
 FOS  Var_04    P    CM  N   C'    99.04  30.0  3
 FOS  Var_05    O1P  P   CM  N    -62.45  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

