# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 16:14:00 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  15  7  .  2021-08-24  2021-08-24  
;
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  -0.667   3.1364  -0.2006  -0.2010
 TCX  C3    C  CH2   0  -0.293   1.8263   0.3835   0.2931
 TCX  N     N  NH1   0  -0.766   0.7265   0.0043  -0.5896
 TCX  P     P  P     0   1.401  -0.8563   0.0453  -0.1311
 TCX  O3    O  OH1   0  -0.756  -1.2267   1.4488   0.5721
 TCX  O2    O  O     0  -0.719  -1.8032  -0.1994  -1.2406
 TCX  OXT   O  OH1   0  -0.749  -0.8375  -1.0215   1.0686
 TCX  H41C  H  HCH3  0   0.235   3.9528   0.0947   0.4578
 TCX  H42C  H  HCH3  0   0.231   3.0950  -1.2893  -0.2282
 TCX  H43C  H  HCH3  0   0.229   3.3729   0.1575  -1.2040
 TCX  H31C  H  HCH2  0   0.244   1.6174   0.0068   1.2949
 TCX  H32C  H  HCH2  0   0.230   1.9153   1.4719   0.3733
 TCX  HN1   H  HNH1  0   0.401   0.8685   0.2771  -1.5535
 TCX  H3    H  HOH1  0   0.486  -0.6807   1.7067   1.3256
 TCX  HXT   H  HOH1  0   0.493  -1.6312  -1.0186   1.6197

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  1.517  0.020  1.517
 TCX  C3   N     single  1.460  0.020  1.460
 TCX  N    P     single  1.648  0.020  1.648
 TCX  P    O3    single  1.613  0.020  1.613
 TCX  P    O2    double  1.479  0.020  1.479
 TCX  P    OXT   single  1.605  0.020  1.605
 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
 TCX  O3   H3    single  0.850  0.020  0.980
 TCX  OXT  HXT   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
 TCX  H43C  C4   H42C  108.25  3.000
 TCX  H43C  C4   H41C  107.72  3.000
 TCX  H42C  C4   H41C  108.32  3.000
 TCX  H43C  C4   C3    111.11  3.000
 TCX  H42C  C4   C3    111.10  3.000
 TCX  H41C  C4   C3    110.22  3.000
 TCX  H32C  C3   H31C  106.96  3.000
 TCX  H32C  C3   N     111.33  3.000
 TCX  H31C  C3   N     108.74  3.000
 TCX  H32C  C3   C4    109.66  3.000
 TCX  H31C  C3   C4    109.36  3.000
 TCX  N     C3   C4    110.70  3.000
 TCX  HN1   N    P     113.15  3.000
 TCX  HN1   N    C3    113.58  3.000
 TCX  P     N    C3    123.27  3.000
 TCX  OXT   P    O2    117.27  3.000
 TCX  OXT   P    O3    104.78  3.000
 TCX  O2    P    O3    108.90  3.000
 TCX  OXT   P    N     100.37  3.000
 TCX  O2    P    N     113.70  3.000
 TCX  O3    P    N     111.31  3.000
 TCX  H3    O3   P     116.28  3.000
 TCX  HXT   OXT  P     114.49  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  160.10  30.0  3
 TCX  Var_02  O3    P   N   C3   48.52  30.0  3
 TCX  Var_03  H41C  C4  C3  N   179.48  30.0  3

