# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:43:53 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)C[C@H](O)[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
 KVP  KVP  (2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium  ligand  26  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KVP
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
 KVP  C1   C  CH1   0  -0.273  -0.1919   0.3543  -0.3906
 KVP  C2   C  CH2   0  -0.350   0.8812  -0.4141   0.3697
 KVP  N3   N  NT    1  -0.385   2.3082  -0.1393  -0.0270
 KVP  P4   P  P     0   1.370  -1.8413  -0.1998   0.2114
 KVP  C5   C  CH3   0  -0.564   2.4955  -0.2614  -1.4987
 KVP  C6   C  CH3   0  -0.553   2.7682   1.2067   0.4264
 KVP  C8   C  CH3   0  -0.552   3.1507  -1.1683   0.6519
 KVP  O9   O  O     0  -0.700  -2.0820   0.1754   1.6230
 KVP  O10  O  OH1   0  -0.735  -2.7889   0.4525  -0.8962
 KVP  O11  O  OH1   0  -0.738  -1.9103  -1.7895   0.0291
 KVP  O1   O  OH1   0  -0.635  -0.1249   1.7491  -0.2719
 KVP  H1   H  HCH1  0   0.314  -0.1286   0.1239  -1.4570
 KVP  H2   H  HCH2  0   0.318   0.8180  -0.2264   1.4428
 KVP  H3   H  HCH2  0   0.320   0.7285  -1.4810   0.2116
 KVP  H4   H  HCH3  0   0.305   3.5566  -0.1905  -1.7211
 KVP  H5   H  HCH3  0   0.301   2.1182  -1.2251  -1.8318
 KVP  H6   H  HCH3  0   0.300   1.9736   0.5433  -2.0079
 KVP  H7   H  HCH3  0   0.294   2.5846   1.3010   1.4933
 KVP  H8   H  HCH3  0   0.294   3.8345   1.2861   0.2339
 KVP  H9   H  HCH3  0   0.303   2.2409   1.9829  -0.1139
 KVP  H10  H  HCH3  0   0.300   3.0068  -1.0912   1.7261
 KVP  H11  H  HCH3  0   0.300   2.8589  -2.1564   0.3078
 KVP  H12  H  HCH3  0   0.299   4.1936  -0.9859   0.4089
 KVP  H13  H  HOH1  0   0.504  -3.7158   0.5421  -0.6319
 KVP  H14  H  HOH1  0   0.500  -1.9486  -2.1181  -0.8792
 KVP  H15  H  HOH1  0   0.463  -0.2388   2.0072   0.6513

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
 KVP  C8   N3   single  1.493  0.020  1.493
 KVP  C5   N3   single  1.489  0.020  1.489
 KVP  N3   C6   single  1.493  0.020  1.493
 KVP  N3   C2   single  1.506  0.020  1.506
 KVP  C2   C1   single  1.523  0.020  1.523
 KVP  C1   O1   single  1.401  0.020  1.401
 KVP  C1   P4   single  1.841  0.020  1.841
 KVP  O9   P4   double  1.480  0.020  1.480
 KVP  P4   O10  single  1.597  0.020  1.597
 KVP  P4   O11  single  1.602  0.020  1.602
 KVP  C1   H1   single  0.970  0.020  1.090
 KVP  C2   H2   single  0.970  0.020  1.090
 KVP  C2   H3   single  0.970  0.020  1.090
 KVP  C5   H4   single  0.970  0.020  1.090
 KVP  C5   H5   single  0.970  0.020  1.090
 KVP  C5   H6   single  0.970  0.020  1.090
 KVP  C6   H7   single  0.970  0.020  1.090
 KVP  C6   H8   single  0.970  0.020  1.090
 KVP  C6   H9   single  0.970  0.020  1.090
 KVP  C8   H10  single  0.970  0.020  1.090
 KVP  C8   H11  single  0.970  0.020  1.090
 KVP  C8   H12  single  0.970  0.020  1.090
 KVP  O10  H13  single  0.850  0.020  0.980
 KVP  O11  H14  single  0.850  0.020  0.980
 KVP  O1   H15  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
 KVP  H1   C1   O1   106.84  3.000
 KVP  H1   C1   P4   107.91  3.000
 KVP  O1   C1   P4   108.34  3.000
 KVP  H1   C1   C2   109.88  3.000
 KVP  P4   C1   C2   108.43  3.000
 KVP  O1   C1   C2   115.22  3.000
 KVP  H3   C2   H2   107.65  3.000
 KVP  H3   C2   N3   105.85  3.000
 KVP  H2   C2   N3   106.41  3.000
 KVP  H3   C2   C1   108.84  3.000
 KVP  H2   C2   C1   111.30  3.000
 KVP  N3   C2   C1   116.36  3.000
 KVP  C8   N3   C6   108.02  3.000
 KVP  C6   N3   C5   109.60  3.000
 KVP  C8   N3   C5   108.78  3.000
 KVP  C6   N3   C2   112.11  3.000
 KVP  C5   N3   C2   111.38  3.000
 KVP  C8   N3   C2   106.80  3.000
 KVP  O11  P4   O10  107.52  3.000
 KVP  O11  P4   O9   110.68  3.000
 KVP  O10  P4   O9   117.48  3.000
 KVP  O11  P4   C1   107.46  3.000
 KVP  O10  P4   C1   100.48  3.000
 KVP  O9   P4   C1   112.40  3.000
 KVP  H6   C5   H5   110.27  3.000
 KVP  H6   C5   H4   108.96  3.000
 KVP  H5   C5   H4   109.51  3.000
 KVP  H6   C5   N3   110.02  3.000
 KVP  H5   C5   N3   109.38  3.000
 KVP  H4   C5   N3   108.66  3.000
 KVP  H9   C6   H8   109.70  3.000
 KVP  H9   C6   H7   110.21  3.000
 KVP  H8   C6   H7   109.48  3.000
 KVP  H9   C6   N3   110.16  3.000
 KVP  H8   C6   N3   108.33  3.000
 KVP  H7   C6   N3   108.93  3.000
 KVP  H12  C8   H11  109.86  3.000
 KVP  H12  C8   H10  109.66  3.000
 KVP  H11  C8   H10  110.02  3.000
 KVP  H12  C8   N3   108.92  3.000
 KVP  H11  C8   N3   109.34  3.000
 KVP  H10  C8   N3   109.02  3.000
 KVP  H13  O10  P4   114.62  3.000
 KVP  H14  O11  P4   116.48  3.000
 KVP  H15  O1   C1   109.96  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
 KVP  Var_01  C8   N3  C2  C1  -169.63  30.0  3
 KVP  Var_02  H10  C8  N3  C2   -58.93  30.0  3
 KVP  Var_03  H4   C5  N3  C2  -172.34  30.0  3
 KVP  Var_04  H7   C6  N3  C2    53.21  30.0  3

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
 KVP  chir_01  C1  C2  O1  P4  positiv

