# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:06:36 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  15  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 OK
;

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  -0.724  -3.0744  -1.1306   2.8625
 GG7  P     P  P     0   1.346  -3.0435  -1.6248   1.4601
 GG7  O1B   O  OH1   0  -0.751  -4.4930  -1.6415   0.7501
 GG7  CA    C  CH1   0  -0.353  -2.0260  -0.6529   0.3001
 GG7  CB    C  CH3   0  -0.671  -0.5659  -0.6546   0.7351
 GG7  N     N  NH2   0  -0.788  -2.5171   0.7106   0.1896
 GG7  O1C   O  OH1   0  -0.750  -2.4671  -3.1147   1.2659
 GG7  HO1B  H  HOH1  0   0.490  -5.2257  -1.5087   1.3655
 GG7  HA    H  HCH1  0   0.278  -2.0999  -1.1216  -0.6853
 GG7  HB1   H  HCH3  0   0.233  -0.4463  -0.2214   1.7295
 GG7  HB2   H  HCH3  0   0.250   0.0177  -0.0578   0.0349
 GG7  HB3   H  HCH3  0   0.242  -0.1503  -1.6607   0.7532
 GG7  HN1   H  HNH2  0   0.358  -3.4637   0.7297  -0.1669
 GG7  HN2   H  HNH2  0   0.350  -2.5374   1.1581   1.0980
 GG7  HO1C  H  HOH1  0   0.491  -2.7635  -3.7476   1.9345

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     double  1.487  0.020  1.487
 GG7  P    O1B   single  1.614  0.020  1.614
 GG7  P    CA    single  1.824  0.020  1.824
 GG7  P    O1C   single  1.609  0.020  1.609
 GG7  O1B  HO1B  single  0.850  0.020  0.980
 GG7  CA   CB    single  1.523  0.020  1.523
 GG7  CA   N     single  1.454  0.020  1.454
 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
 GG7  O1C  HO1C  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
 GG7  O1C   P    CA   102.52  3.000
 GG7  O1C   P    O1B  105.01  3.000
 GG7  CA    P    O1B  103.11  3.000
 GG7  O1C   P    O1A  115.40  3.000
 GG7  CA    P    O1A  115.74  3.000
 GG7  O1B   P    O1A  113.55  3.000
 GG7  HO1B  O1B  P    113.54  3.000
 GG7  HA    CA   N    108.10  3.000
 GG7  HA    CA   CB   108.76  3.000
 GG7  N     CA   CB   110.28  3.000
 GG7  HA    CA   P    107.88  3.000
 GG7  N     CA   P    111.08  3.000
 GG7  CB    CA   P    110.64  3.000
 GG7  HB3   CB   HB2  108.20  3.000
 GG7  HB3   CB   HB1  108.05  3.000
 GG7  HB2   CB   HB1  108.03  3.000
 GG7  HB3   CB   CA   111.82  3.000
 GG7  HB2   CB   CA   109.22  3.000
 GG7  HB1   CB   CA   111.40  3.000
 GG7  HN2   N    HN1  106.80  3.000
 GG7  HN2   N    CA   110.68  3.000
 GG7  HN1   N    CA   111.14  3.000
 GG7  HO1C  O1C  P    114.37  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

