# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 17:07:27 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2-aminoethyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[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
 P7I  P7I  '(2-aminoethyl)phosphonic acid'  ligand  15  7  .  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_P7I
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
 P7I  NAA   N  NH2   0  -0.796   3.2053  -0.3234   0.2111
 P7I  OAB   O  OH1   0  -0.751  -1.0644   1.4015   0.6959
 P7I  OAC   O  OH1   0  -0.746  -1.8015  -1.0692   0.5462
 P7I  OAD   O  O     0  -0.720  -1.0200   0.2829  -1.5599
 P7I  CAE   C  CH2   0  -0.279   1.9295   0.2467  -0.1888
 P7I  CAF   C  CH2   0  -0.751   0.7896  -0.6022   0.3690
 P7I  PAG   P  P     0   1.360  -0.8265   0.0277  -0.1115
 P7I  HNAA  H  HNH2  0   0.352   3.9540   0.1912  -0.2343
 P7I  HNAB  H  HNH2  0   0.342   3.3351  -0.1898   1.2066
 P7I  HOAB  H  HOH1  0   0.489  -0.9918   1.3315   1.6566
 P7I  HOAC  H  HOH1  0   0.493  -2.7336  -0.9594   0.3123
 P7I  HAE   H  HCH2  0   0.208   1.7972   1.2907   0.1238
 P7I  HAEA  H  HCH2  0   0.234   1.8782   0.2395  -1.2787
 P7I  HAF   H  HCH2  0   0.285   0.8806  -1.6266   0.0001
 P7I  HAFA  H  HCH2  0   0.280   0.8453  -0.6495   1.4604

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
 P7I  NAA  CAE   single  1.454  0.020  1.454
 P7I  NAA  HNAA  single  0.890  0.020  1.040
 P7I  NAA  HNAB  single  0.890  0.020  1.040
 P7I  PAG  OAB   single  1.611  0.020  1.611
 P7I  OAB  HOAB  single  0.850  0.020  0.980
 P7I  PAG  OAC   single  1.608  0.020  1.608
 P7I  OAC  HOAC  single  0.850  0.020  0.980
 P7I  OAD  PAG   double  1.483  0.020  1.483
 P7I  CAE  CAF   single  1.527  0.020  1.527
 P7I  CAE  HAE   single  0.970  0.020  1.090
 P7I  CAE  HAEA  single  0.970  0.020  1.090
 P7I  CAF  PAG   single  1.800  0.020  1.800
 P7I  CAF  HAF   single  0.970  0.020  1.090
 P7I  CAF  HAFA  single  0.970  0.020  1.090

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
 P7I  HNAB  NAA  HNAA  105.71  3.000
 P7I  HNAB  NAA  CAE   109.34  3.000
 P7I  HNAA  NAA  CAE   109.20  3.000
 P7I  HOAB  OAB  PAG   115.18  3.000
 P7I  HOAC  OAC  PAG   114.07  3.000
 P7I  HAEA  CAE  HAE   106.56  3.000
 P7I  HAEA  CAE  CAF   109.03  3.000
 P7I  HAE   CAE  CAF   109.56  3.000
 P7I  HAEA  CAE  NAA   108.27  3.000
 P7I  HAE   CAE  NAA   113.61  3.000
 P7I  CAF   CAE  NAA   109.68  3.000
 P7I  HAFA  CAF  HAF   106.99  3.000
 P7I  HAFA  CAF  PAG   109.10  3.000
 P7I  HAF   CAF  PAG   108.23  3.000
 P7I  HAFA  CAF  CAE   110.51  3.000
 P7I  HAF   CAF  CAE   109.62  3.000
 P7I  PAG   CAF  CAE   112.23  3.000
 P7I  CAF   PAG  OAD   115.97  3.000
 P7I  CAF   PAG  OAC   101.33  3.000
 P7I  OAD   PAG  OAC   115.95  3.000
 P7I  CAF   PAG  OAB   107.29  3.000
 P7I  OAD   PAG  OAB   108.87  3.000
 P7I  OAC   PAG  OAB   106.68  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
 P7I  Var_01  PAG   CAF  CAE  NAA  -178.97  30.0  3
 P7I  Var_02  CAE   CAF  PAG  OAB   -70.63  30.0  2
 P7I  Var_03  HNAA  NAA  CAE  CAF   174.62  30.0  3

