# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:46:38 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: [(1R)-1-aminoethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)[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
 GG7  GG7  '[(1R)-1-aminoethyl]phosphonic acid'  ligand  13  7  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GG7
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
 GG7  O1A  O  O      0  -0.914  -3.2447  -0.9231   2.7302
 GG7  P    P  P      0   1.167  -3.1788  -1.7064   1.4060
 GG7  O1B  O  OP    -1  -0.913  -4.5357  -1.8336   0.7018
 GG7  CA   C  CH1    0  -0.339  -2.1114  -0.6310   0.3086
 GG7  CB   C  CH3    0  -0.668  -0.6603  -0.6405   0.7804
 GG7  N    N  NH2    0  -0.805  -2.6779   0.7186   0.2527
 GG7  O1C  O  OP    -1  -0.912  -2.4216  -3.0386   1.5152
 GG7  HA   H  HCH1   0   0.167  -2.1372  -1.0474  -0.7081
 GG7  HB1  H  HCH3   0   0.196  -0.5959  -0.3001   1.8170
 GG7  HB2  H  HCH3   0   0.192  -0.0306   0.0190   0.1737
 GG7  HB3  H  HCH3   0   0.202  -0.2343  -1.6429   0.7372
 GG7  HN1  H  HNH2   0   0.312  -2.8705   1.0033   1.2066
 GG7  HN2  H  HNH2   0   0.315  -1.9777   1.3678  -0.0903

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
 GG7  O1A  P    deloc   1.540  0.020  1.540
 GG7  P    O1B  deloc   1.534  0.020  1.534
 GG7  P    CA   single  1.871  0.020  1.871
 GG7  P    O1C  deloc   1.536  0.020  1.536
 GG7  CA   CB   single  1.526  0.020  1.526
 GG7  CA   N    single  1.465  0.020  1.465
 GG7  CA   HA   single  0.970  0.020  1.090
 GG7  CB   HB1  single  0.970  0.020  1.090
 GG7  CB   HB2  single  0.970  0.020  1.090
 GG7  CB   HB3  single  0.970  0.020  1.090
 GG7  N    HN1  single  0.890  0.020  1.040
 GG7  N    HN2  single  0.890  0.020  1.040

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
 GG7  O1C  P   CA   105.01  3.000
 GG7  O1C  P   O1B  113.37  3.000
 GG7  CA   P   O1B  106.44  3.000
 GG7  O1C  P   O1A  113.65  3.000
 GG7  CA   P   O1A  103.67  3.000
 GG7  O1B  P   O1A  113.52  3.000
 GG7  HA   CA  N    107.75  3.000
 GG7  HA   CA  CB   107.82  3.000
 GG7  N    CA  CB   112.66  3.000
 GG7  HA   CA  P    108.15  3.000
 GG7  N    CA  P    109.35  3.000
 GG7  CB   CA  P    110.95  3.000
 GG7  HB3  CB  HB2  107.89  3.000
 GG7  HB3  CB  HB1  107.52  3.000
 GG7  HB2  CB  HB1  107.69  3.000
 GG7  HB3  CB  CA   111.42  3.000
 GG7  HB2  CB  CA   111.82  3.000
 GG7  HB1  CB  CA   110.33  3.000
 GG7  HN2  N   HN1  105.63  3.000
 GG7  HN2  N   CA   109.61  3.000
 GG7  HN1  N   CA   107.23  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GG7  chir_01  CA  P  CB  N  positiv

