# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:36:09 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-phosphonopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[P](O)(O)=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
 3PP  3PP  '3-phosphonopropanoic acid'  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3PP
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
 3PP  CB    C  CH2   0  -0.754   0.6350  -0.0406   0.0720
 3PP  CG    C  CH2   0  -0.587  -0.4346   0.0490   1.1505
 3PP  P     P  P     0   1.377  -0.0837   0.1090  -1.5736
 3PP  CD    C  C     0   0.560   0.1440  -0.0062   2.5394
 3PP  OE1   O  O     0  -0.439   1.3174  -0.0891   2.7989
 3PP  OE2   O  OH1   0  -0.594  -0.8073   0.0515   3.4637
 3PP  O1    O  OH1   0  -0.744   1.2115  -0.1249  -2.4943
 3PP  O2    O  O     0  -0.717  -0.8573   1.3477  -1.8279
 3PP  O3    O  OH1   0  -0.751  -1.0486  -1.1620  -1.7867
 3PP  HCB1  H  HCH2  0   0.297   1.3642   0.7640   0.1839
 3PP  HCB2  H  HCH2  0   0.295   1.1837  -0.9821   0.1414
 3PP  HCG1  H  HCH2  0   0.294  -1.1630  -0.7600   1.0519
 3PP  HCG2  H  HCH2  0   0.295  -1.0052   0.9775   1.0593
 3PP  HE2   H  HOH1  0   0.482  -0.4133   0.0239   4.3485
 3PP  HO1   H  HOH1  0   0.495   1.0632   0.0401  -3.4356
 3PP  HO3   H  HOH1  0   0.490  -0.6248  -2.0261  -1.7026

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
 3PP  CB   CG    single  1.522  0.020  1.522
 3PP  CB   P     single  1.802  0.020  1.802
 3PP  CB   HCB1  single  0.970  0.020  1.090
 3PP  CB   HCB2  single  0.970  0.020  1.090
 3PP  CG   CD    single  1.506  0.020  1.506
 3PP  CG   HCG1  single  0.970  0.020  1.090
 3PP  CG   HCG2  single  0.970  0.020  1.090
 3PP  P    O1    single  1.606  0.020  1.606
 3PP  P    O2    double  1.482  0.020  1.482
 3PP  P    O3    single  1.610  0.020  1.610
 3PP  CD   OE1   double  1.205  0.020  1.205
 3PP  CD   OE2   single  1.328  0.020  1.328
 3PP  OE2  HE2   single  0.850  0.020  0.980
 3PP  O1   HO1   single  0.850  0.020  0.980
 3PP  O3   HO3   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
 3PP  HCB2  CB   HCB1  107.06  3.000
 3PP  HCB2  CB   P     109.27  3.000
 3PP  HCB1  CB   P     107.39  3.000
 3PP  HCB2  CB   CG    111.04  3.000
 3PP  HCB1  CB   CG    110.71  3.000
 3PP  P     CB   CG    111.22  3.000
 3PP  HCG2  CG   HCG1  105.86  3.000
 3PP  HCG2  CG   CD    107.97  3.000
 3PP  HCG1  CG   CD    108.19  3.000
 3PP  HCG2  CG   CB    110.95  3.000
 3PP  HCG1  CG   CB    111.16  3.000
 3PP  CD    CG   CB    112.43  3.000
 3PP  O3    P    O2    108.92  3.000
 3PP  O3    P    O1    107.00  3.000
 3PP  O2    P    O1    116.37  3.000
 3PP  O3    P    CB    107.12  3.000
 3PP  O2    P    CB    115.73  3.000
 3PP  O1    P    CB    100.94  3.000
 3PP  OE2   CD   OE1   123.44  3.000
 3PP  OE2   CD   CG    111.42  3.000
 3PP  OE1   CD   CG    125.14  3.000
 3PP  HE2   OE2  CD    110.07  3.000
 3PP  HO1   O1   P     114.17  3.000
 3PP  HO3   O3   P     115.57  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
 3PP  CONST_01  HE2  OE2  CD  CG   180.00   0.0  0
 3PP  Var_01    OE1  CD   CG  CB     1.17  30.0  3
 3PP  Var_02    O1   P    CB  CG  -176.00  30.0  3
 3PP  Var_03    CD   CG   CB  P   -177.24  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
 3PP  plan-1  CG   0.020
 3PP  plan-1  CD   0.020
 3PP  plan-1  OE1  0.020
 3PP  plan-1  OE2  0.020
 3PP  plan-1  HE2  0.020

