# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:38:50 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N,N,N-trimethyl-2-phosphonoethan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CC[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
 KVV  KVV  N,N,N-trimethyl-2-phosphonoethan-1-aminium  ligand  25  10  .  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_KVV
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
 KVV  C2   C  CH2   0  -0.311  -0.8853  -0.2793   0.3523
 KVV  N3   N  NT    1  -0.384  -2.2951   0.0534  -0.0552
 KVV  C5   C  CH3   0  -0.549  -3.2110  -0.7043   0.8448
 KVV  C6   C  CH3   0  -0.554  -2.5709   1.5088   0.0946
 KVV  C1   C  CH2   0  -0.800   0.1841   0.4335  -0.4539
 KVV  P4   P  P     0   1.391   1.8227  -0.0296   0.1620
 KVV  C8   C  CH3   0  -0.554  -2.5548  -0.3603  -1.4617
 KVV  O9   O  OH1   0  -0.745   2.0193  -1.5881  -0.1691
 KVV  O10  O  OH1   0  -0.737   2.7504   0.7983  -0.8459
 KVV  O11  O  O     0  -0.705   2.0271   0.1942   1.6109
 KVV  H1   H  HCH2  0   0.315  -0.8031  -0.0233   1.4080
 KVV  H2   H  HCH2  0   0.311  -0.7915  -1.3607   0.2572
 KVV  H3   H  HCH3  0   0.298  -3.0231  -0.4122   1.8742
 KVV  H4   H  HCH3  0   0.299  -4.2388  -0.4742   0.5794
 KVV  H5   H  HCH3  0   0.298  -3.0297  -1.7688   0.7246
 KVV  H6   H  HCH3  0   0.298  -1.9672   2.0755  -0.6069
 KVV  H7   H  HCH3  0   0.302  -3.6216   1.6857  -0.1164
 KVV  H8   H  HCH3  0   0.299  -2.3439   1.8144   1.1125
 KVV  H9   H  HCH2  0   0.317   0.1250   0.1939  -1.5171
 KVV  H10  H  HCH2  0   0.318   0.1080   1.5172  -0.3514
 KVV  H11  H  HCH3  0   0.298  -2.3177  -1.4152  -1.5727
 KVV  H12  H  HCH3  0   0.302  -3.6043  -0.1933  -1.6874
 KVV  H13  H  HCH3  0   0.298  -1.9468   0.2300  -2.1398
 KVV  H14  H  HOH1  0   0.495   1.9886  -1.8310  -1.1040
 KVV  H15  H  HOH1  0   0.500   3.6910   0.7980  -0.6187

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
 KVV  O11  P4   double  1.480  0.020  1.480
 KVV  P4   O10  single  1.601  0.020  1.601
 KVV  P4   C1   single  1.811  0.020  1.811
 KVV  P4   O9   single  1.605  0.020  1.605
 KVV  C1   C2   single  1.517  0.020  1.517
 KVV  C2   N3   single  1.505  0.020  1.505
 KVV  C5   N3   single  1.491  0.020  1.491
 KVV  C6   N3   single  1.489  0.020  1.489
 KVV  N3   C8   single  1.489  0.020  1.489
 KVV  C2   H1   single  0.970  0.020  1.090
 KVV  C2   H2   single  0.970  0.020  1.090
 KVV  C5   H3   single  0.970  0.020  1.090
 KVV  C5   H4   single  0.970  0.020  1.090
 KVV  C5   H5   single  0.970  0.020  1.090
 KVV  C6   H6   single  0.970  0.020  1.090
 KVV  C6   H7   single  0.970  0.020  1.090
 KVV  C6   H8   single  0.970  0.020  1.090
 KVV  C1   H9   single  0.970  0.020  1.090
 KVV  C1   H10  single  0.970  0.020  1.090
 KVV  C8   H11  single  0.970  0.020  1.090
 KVV  C8   H12  single  0.970  0.020  1.090
 KVV  C8   H13  single  0.970  0.020  1.090
 KVV  O9   H14  single  0.850  0.020  0.980
 KVV  O10  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
 KVV  H2   C2   H1   108.14  3.000
 KVV  H2   C2   C1   111.05  3.000
 KVV  H1   C2   C1   110.57  3.000
 KVV  H2   C2   N3   106.04  3.000
 KVV  H1   C2   N3   106.33  3.000
 KVV  C1   C2   N3   114.37  3.000
 KVV  C8   N3   C6   109.53  3.000
 KVV  C8   N3   C5   108.78  3.000
 KVV  C6   N3   C5   108.80  3.000
 KVV  C8   N3   C2   110.96  3.000
 KVV  C6   N3   C2   111.25  3.000
 KVV  C5   N3   C2   107.44  3.000
 KVV  H5   C5   H4   109.78  3.000
 KVV  H5   C5   H3   109.83  3.000
 KVV  H4   C5   H3   109.77  3.000
 KVV  H5   C5   N3   109.19  3.000
 KVV  H4   C5   N3   109.04  3.000
 KVV  H3   C5   N3   109.21  3.000
 KVV  H8   C6   H7   109.77  3.000
 KVV  H8   C6   H6   110.02  3.000
 KVV  H7   C6   H6   109.13  3.000
 KVV  H8   C6   N3   109.29  3.000
 KVV  H7   C6   N3   108.59  3.000
 KVV  H6   C6   N3   110.02  3.000
 KVV  H10  C1   H9   107.81  3.000
 KVV  H10  C1   P4   106.57  3.000
 KVV  H9   C1   P4   108.92  3.000
 KVV  H10  C1   C2   111.56  3.000
 KVV  H9   C1   C2   112.10  3.000
 KVV  P4   C1   C2   109.69  3.000
 KVV  O11  P4   O10  117.27  3.000
 KVV  O10  P4   O9   107.53  3.000
 KVV  O11  P4   O9   109.37  3.000
 KVV  O9   P4   C1   106.80  3.000
 KVV  O10  P4   C1   100.25  3.000
 KVV  O11  P4   C1   114.79  3.000
 KVV  H13  C8   H12  109.14  3.000
 KVV  H13  C8   H11  109.99  3.000
 KVV  H12  C8   H11  109.80  3.000
 KVV  H13  C8   N3   109.96  3.000
 KVV  H12  C8   N3   108.78  3.000
 KVV  H11  C8   N3   109.15  3.000
 KVV  H14  O9   P4   116.08  3.000
 KVV  H15  O10  P4   114.54  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
 KVV  Var_01  O11  P4  C1  C2   -54.77  30.0  2
 KVV  Var_02  P4   C1  C2  N3   178.81  30.0  1
 KVV  Var_03  C1   C2  N3  C5  -178.96  30.0  3
 KVV  Var_04  H3   C5  N3  C2    59.45  30.0  3
 KVV  Var_05  H6   C6  N3  C2    66.10  30.0  3
 KVV  Var_06  H11  C8  N3  C2    54.78  30.0  3

