# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:24:22 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: ethylphosphoramidic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[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
 TCX  TCX  'ethylphosphoramidic acid '  ligand  13  7  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCX
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
 TCX  C4    C  CH3    0  -0.666   3.1262  -0.1892  -0.1217
 TCX  C3    C  CH2    0  -0.255   1.7505   0.3063   0.3011
 TCX  N     N  NH1    0  -0.789   0.7118  -0.1483  -0.5986
 TCX  P     P  P      0   1.175  -0.9467   0.0734  -0.0530
 TCX  O3    O  OP    -1  -0.920  -1.0905   1.5296   0.4076
 TCX  O2    O  O      0  -0.920  -1.7598  -0.2591  -1.3070
 TCX  OXT   O  OP    -1  -0.919  -1.0937  -0.9330   1.0912
 TCX  H41C  H  HCH3   0   0.209   3.9033   0.1603   0.5610
 TCX  H42C  H  HCH3   0   0.208   3.1614  -1.2798  -0.1428
 TCX  H43C  H  HCH3   0   0.208   3.3826   0.1700  -1.1210
 TCX  H31C  H  HCH2   0   0.192   1.5231  -0.0797   1.2986
 TCX  H32C  H  HCH2   0   0.166   1.7834   1.4015   0.4054
 TCX  HN1   H  HNH1   0   0.309   0.8509   0.2762  -1.5091

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
 TCX  C4  C3    single  1.522  0.020  1.522
 TCX  C3  N     single  1.447  0.020  1.447
 TCX  N   P     single  1.760  0.020  1.760
 TCX  P   O3    deloc   1.534  0.020  1.534
 TCX  P   O2    deloc   1.531  0.020  1.531
 TCX  P   OXT   deloc   1.531  0.020  1.531
 TCX  C4  H41C  single  0.970  0.020  1.090
 TCX  C4  H42C  single  0.970  0.020  1.090
 TCX  C4  H43C  single  0.970  0.020  1.090
 TCX  C3  H31C  single  0.970  0.020  1.090
 TCX  C3  H32C  single  0.970  0.020  1.090
 TCX  N   HN1   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
 TCX  H43C  C4  H42C  107.66  3.000
 TCX  H43C  C4  H41C  107.44  3.000
 TCX  H42C  C4  H41C  108.00  3.000
 TCX  H43C  C4  C3    111.05  3.000
 TCX  H42C  C4  C3    111.09  3.000
 TCX  H41C  C4  C3    111.43  3.000
 TCX  H32C  C3  H31C  105.72  3.000
 TCX  H32C  C3  N     113.13  3.000
 TCX  H31C  C3  N     107.87  3.000
 TCX  H32C  C3  C4    108.86  3.000
 TCX  H31C  C3  C4    109.06  3.000
 TCX  N     C3  C4    111.95  3.000
 TCX  HN1   N   P     110.79  3.000
 TCX  HN1   N   C3    109.15  3.000
 TCX  P     N   C3    116.36  3.000
 TCX  OXT   P   O2    114.73  3.000
 TCX  OXT   P   O3    112.99  3.000
 TCX  O2    P   O3    113.72  3.000
 TCX  OXT   P   N     103.85  3.000
 TCX  O2    P   N     102.66  3.000
 TCX  O3    P   N     107.52  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
 TCX  Var_01  P     N   C3  C4  167.99  30.0  3
 TCX  Var_02  O3    P   N   C3   49.84  30.0  3
 TCX  Var_03  H41C  C4  C3  N   179.87  30.0  3

