# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:34:45 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: phenylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)c1ccccc1
#
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
 SV7  SV7  'phenylphosphonic acid    '  ligand  15  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SV7
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
 SV7  OAA  O  OP    -1  -0.892   1.8960   1.3678   0.4012
 SV7  PAB  P  P      0   1.132   1.4637  -0.0461   0.0026
 SV7  OAC  O  OP    -1  -0.901   1.7814  -0.4038  -1.4530
 SV7  OAD  O  O      0  -0.894   1.8573  -1.1333   1.0060
 SV7  CAE  C  CR6    0  -0.207  -0.3934  -0.0085   0.0458
 SV7  CAF  C  CR16   0  -0.318  -1.1336  -1.1853   0.1815
 SV7  CAG  C  CR16   0  -0.243  -2.5222  -1.1821   0.1350
 SV7  CAH  C  CR16   0  -0.287  -3.2106   0.0122  -0.0463
 SV7  CAI  C  CR16   0  -0.241  -2.4952   1.1964  -0.1733
 SV7  CAJ  C  CR16   0  -0.320  -1.1054   1.1793  -0.1265
 SV7  HAF  H  HCR6   0   0.228  -0.6105  -2.1213   0.3411
 SV7  HAJ  H  HCR6   0   0.228  -0.5576   2.1102  -0.2161
 SV7  HAG  H  HCR6   0   0.237  -3.0713  -2.1101   0.2446
 SV7  HAH  H  HCR6   0   0.241  -4.2929   0.0200  -0.0805
 SV7  HAI  H  HCR6   0   0.237  -3.0222   2.1338  -0.3076

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
 SV7  OAA  PAB  deloc     1.531  0.020  1.531
 SV7  PAB  OAC  deloc     1.532  0.020  1.532
 SV7  PAB  OAD  deloc     1.531  0.020  1.531
 SV7  PAB  CAE  single    1.858  0.020  1.858
 SV7  CAE  CAF  aromatic  1.397  0.020  1.397
 SV7  CAE  CAJ  aromatic  1.396  0.020  1.396
 SV7  CAF  CAG  aromatic  1.389  0.020  1.389
 SV7  CAG  CAH  aromatic  1.390  0.020  1.390
 SV7  CAH  CAI  aromatic  1.389  0.020  1.389
 SV7  CAI  CAJ  aromatic  1.391  0.020  1.391
 SV7  CAF  HAF  single    0.930  0.020  1.080
 SV7  CAJ  HAJ  single    0.930  0.020  1.080
 SV7  CAG  HAG  single    0.930  0.020  1.080
 SV7  CAH  HAH  single    0.930  0.020  1.080
 SV7  CAI  HAI  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
 SV7  CAE  PAB  OAD  104.84  3.000
 SV7  CAE  PAB  OAC  103.54  3.000
 SV7  OAD  PAB  OAC  113.80  3.000
 SV7  CAE  PAB  OAA  104.92  3.000
 SV7  OAD  PAB  OAA  114.36  3.000
 SV7  OAC  PAB  OAA  113.85  3.000
 SV7  CAJ  CAE  CAF  117.30  3.000
 SV7  CAJ  CAE  PAB  121.62  3.000
 SV7  CAF  CAE  PAB  120.99  3.000
 SV7  HAF  CAF  CAG  119.29  3.000
 SV7  HAF  CAF  CAE  119.08  3.000
 SV7  CAG  CAF  CAE  121.63  3.000
 SV7  HAG  CAG  CAH  119.85  3.000
 SV7  HAG  CAG  CAF  120.07  3.000
 SV7  CAH  CAG  CAF  120.08  3.000
 SV7  HAH  CAH  CAI  120.37  3.000
 SV7  HAH  CAH  CAG  120.34  3.000
 SV7  CAI  CAH  CAG  119.28  3.000
 SV7  HAI  CAI  CAJ  120.05  3.000
 SV7  HAI  CAI  CAH  119.88  3.000
 SV7  CAJ  CAI  CAH  120.07  3.000
 SV7  HAJ  CAJ  CAI  119.46  3.000
 SV7  HAJ  CAJ  CAE  118.90  3.000
 SV7  CAI  CAJ  CAE  121.63  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
 SV7  CONST_01  CAH  CAG  CAF  CAE     0.00   0.0  0
 SV7  CONST_02  CAH  CAI  CAJ  CAE     0.00   0.0  0
 SV7  CONST_03  CAI  CAJ  CAE  CAF     0.00   0.0  0
 SV7  CONST_04  CAI  CAH  CAG  CAF     0.00   0.0  0
 SV7  CONST_05  CAJ  CAE  CAF  CAG     0.00   0.0  0
 SV7  CONST_06  CAJ  CAI  CAH  CAG     0.00   0.0  0
 SV7  CONST_07  CAG  CAF  CAE  PAB   180.00   0.0  0
 SV7  CONST_08  CAI  CAJ  CAE  PAB   180.00   0.0  0
 SV7  CONST_09  HAG  CAG  CAF  CAE   180.00   0.0  0
 SV7  CONST_10  HAI  CAI  CAJ  CAE   180.00   0.0  0
 SV7  CONST_11  HAJ  CAJ  CAE  CAF   180.00   0.0  0
 SV7  CONST_12  HAH  CAH  CAG  CAF   180.00   0.0  0
 SV7  CONST_13  HAF  CAF  CAG  CAH   180.00   0.0  0
 SV7  Var_01    CAF  CAE  PAB  OAA  -158.30  30.0  2

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
 SV7  plan-1  PAB  0.020
 SV7  plan-1  CAE  0.020
 SV7  plan-1  CAF  0.020
 SV7  plan-1  CAG  0.020
 SV7  plan-1  CAH  0.020
 SV7  plan-1  CAI  0.020
 SV7  plan-1  CAJ  0.020
 SV7  plan-1  HAF  0.020
 SV7  plan-1  HAJ  0.020
 SV7  plan-1  HAG  0.020
 SV7  plan-1  HAH  0.020
 SV7  plan-1  HAI  0.020

