# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 06:41:03 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  24  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 PERFECT
;

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  -0.296  -0.1653   0.4148  -0.3664
 KVP  C2   C  CH2    0  -0.305   0.8911  -0.4333   0.3036
 KVP  N3   N  NT     1  -0.382   2.3430  -0.1461  -0.0568
 KVP  P4   P  P      0   1.175  -1.9040  -0.1554   0.1967
 KVP  C5   C  CH3    0  -0.549   2.5386  -0.1644  -1.5293
 KVP  C6   C  CH3    0  -0.535   2.8004   1.1637   0.4845
 KVP  C8   C  CH3    0  -0.543   3.1759  -1.2188   0.5507
 KVP  O9   O  O      0  -0.885  -2.2540   1.0924   1.0489
 KVP  O10  O  OP    -1  -0.875  -2.7439  -0.3000  -1.0668
 KVP  O11  O  OP    -1  -0.866  -1.7299  -1.4358   1.0072
 KVP  O1   O  OH1    0  -0.709  -0.0764   1.7825  -0.0295
 KVP  H1   H  HCH1   0   0.201  -0.0929   0.2890  -1.4539
 KVP  H2   H  HCH2   0   0.273   0.8378  -0.3501   1.3896
 KVP  H3   H  HCH2   0   0.276   0.7320  -1.4777   0.0396
 KVP  H4   H  HCH3   0   0.289   3.5996  -0.0692  -1.7458
 KVP  H5   H  HCH3   0   0.288   2.1683  -1.1049  -1.9306
 KVP  H6   H  HCH3   0   0.292   2.0036   0.6649  -1.9809
 KVP  H7   H  HCH3   0   0.280   2.6220   1.1857   1.5562
 KVP  H8   H  HCH3   0   0.275   3.8656   1.2635   0.2912
 KVP  H9   H  HCH3   0   0.297   2.2565   1.9692   0.0075
 KVP  H10  H  HCH3   0   0.289   3.0350  -1.2113   1.6285
 KVP  H11  H  HCH3   0   0.289   2.8731  -2.1813   0.1475
 KVP  H12  H  HCH3   0   0.288   4.2226  -1.0382   0.3192
 KVP  H15  H  HOH1   0   0.431  -0.8891   1.8814   0.5375

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  1.488  0.020  1.488
 KVP  C5  N3   single  1.486  0.020  1.486
 KVP  N3  C6   single  1.489  0.020  1.489
 KVP  N3  C2   single  1.523  0.020  1.523
 KVP  C2  C1   single  1.511  0.020  1.511
 KVP  C1  O1   single  1.411  0.020  1.411
 KVP  C1  P4   single  1.915  0.020  1.915
 KVP  O9  P4   deloc   1.551  0.020  1.551
 KVP  P4  O10  deloc   1.524  0.020  1.524
 KVP  P4  O11  deloc   1.525  0.020  1.525
 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  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   110.10  3.000
 KVP  H1   C1  P4   108.50  3.000
 KVP  O1   C1  P4   106.00  3.000
 KVP  H1   C1  C2   109.20  3.000
 KVP  P4   C1  C2   109.71  3.000
 KVP  O1   C1  C2   113.20  3.000
 KVP  H3   C2  H2   107.91  3.000
 KVP  H3   C2  N3   105.23  3.000
 KVP  H2   C2  N3   105.54  3.000
 KVP  H3   C2  C1   109.18  3.000
 KVP  H2   C2  C1   111.38  3.000
 KVP  N3   C2  C1   117.10  3.000
 KVP  C8   N3  C6   108.29  3.000
 KVP  C6   N3  C5   109.31  3.000
 KVP  C8   N3  C5   108.79  3.000
 KVP  C6   N3  C2   111.87  3.000
 KVP  C5   N3  C2   110.96  3.000
 KVP  C8   N3  C2   107.52  3.000
 KVP  O11  P4  O10  115.07  3.000
 KVP  O11  P4  O9   114.15  3.000
 KVP  O10  P4  O9   114.05  3.000
 KVP  O11  P4  C1   107.62  3.000
 KVP  O10  P4  C1   106.55  3.000
 KVP  O9   P4  C1    97.29  3.000
 KVP  H6   C5  H5   109.84  3.000
 KVP  H6   C5  H4   109.35  3.000
 KVP  H5   C5  H4   109.55  3.000
 KVP  H6   C5  N3   109.76  3.000
 KVP  H5   C5  N3   109.36  3.000
 KVP  H4   C5  N3   108.96  3.000
 KVP  H9   C6  H8   110.22  3.000
 KVP  H9   C6  H7   109.69  3.000
 KVP  H8   C6  H7   109.54  3.000
 KVP  H9   C6  N3   109.87  3.000
 KVP  H8   C6  N3   108.48  3.000
 KVP  H7   C6  N3   109.02  3.000
 KVP  H12  C8  H11  109.66  3.000
 KVP  H12  C8  H10  109.56  3.000
 KVP  H11  C8  H10  109.75  3.000
 KVP  H12  C8  N3   109.41  3.000
 KVP  H11  C8  N3   109.34  3.000
 KVP  H10  C8  N3   109.11  3.000
 KVP  H15  O1  C1   100.41  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  -171.59  30.0  3
 KVP  Var_02  H10  C8  N3  C2   -59.65  30.0  3
 KVP  Var_03  H4   C5  N3  C2  -173.63  30.0  3
 KVP  Var_04  H7   C6  N3  C2    54.67  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

