# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:23:50 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: diethylphosphoramidic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(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
 TN6  TN6  'diethylphosphoramidic acid'  ligand  19  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TN6
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
 TN6  C4    C  CH3    0  -0.659   2.3813  -1.8476   0.0332
 TN6  C3    C  CH2    0  -0.268   1.0187  -1.3751   0.5263
 TN6  N     N  NT     0  -0.590   0.6374  -0.0936  -0.0200
 TN6  P     P  P      0   1.196  -1.0900   0.1840  -0.1964
 TN6  O2    O  OP    -1  -0.921  -1.6881   0.1800   1.2163
 TN6  OD    O  O      0  -0.904  -1.1647   1.5500  -0.8844
 TN6  C1    C  CH2    0  -0.255   1.3872   1.0244   0.5235
 TN6  C2    C  CH3    0  -0.651   2.1469   1.7965  -0.5446
 TN6  OXT   O  OP    -1  -0.910  -1.5708  -0.9859  -1.0604
 TN6  H41C  H  HCH3   0   0.211   3.1728  -1.1435   0.2986
 TN6  H42C  H  HCH3   0   0.206   2.6458  -2.8141   0.4678
 TN6  H43C  H  HCH3   0   0.205   2.3843  -1.9520  -1.0533
 TN6  H31C  H  HCH2   0   0.203   0.2668  -2.1069   0.2261
 TN6  H32C  H  HCH2   0   0.158   1.0244  -1.3780   1.6299
 TN6  H11C  H  HCH2   0   0.186   0.7325   1.7177   1.0643
 TN6  H12C  H  HCH2   0   0.186   2.1010   0.6635   1.2738
 TN6  H21C  H  HCH3   0   0.202   2.8583   1.1488  -1.0609
 TN6  H22C  H  HCH3   0   0.215   1.4462   2.1901  -1.2804
 TN6  H23C  H  HCH3   0   0.191   2.7040   2.6352  -0.1191

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
 TN6  C4  C3    single  1.524  0.020  1.524
 TN6  C3  N     single  1.444  0.020  1.444
 TN6  N   P     single  1.758  0.020  1.758
 TN6  N   C1    single  1.452  0.020  1.452
 TN6  P   O2    deloc   1.534  0.020  1.534
 TN6  P   OD    deloc   1.531  0.020  1.531
 TN6  P   OXT   deloc   1.532  0.020  1.532
 TN6  C1  C2    single  1.521  0.020  1.521
 TN6  C4  H41C  single  0.970  0.020  1.090
 TN6  C4  H42C  single  0.970  0.020  1.090
 TN6  C4  H43C  single  0.970  0.020  1.090
 TN6  C3  H31C  single  0.970  0.020  1.090
 TN6  C3  H32C  single  0.970  0.020  1.090
 TN6  C1  H11C  single  0.970  0.020  1.090
 TN6  C1  H12C  single  0.970  0.020  1.090
 TN6  C2  H21C  single  0.970  0.020  1.090
 TN6  C2  H22C  single  0.970  0.020  1.090
 TN6  C2  H23C  single  0.970  0.020  1.090

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
 TN6  H43C  C4  H42C  108.11  3.000
 TN6  H43C  C4  H41C  107.55  3.000
 TN6  H42C  C4  H41C  107.36  3.000
 TN6  H43C  C4  C3    110.73  3.000
 TN6  H42C  C4  C3    111.23  3.000
 TN6  H41C  C4  C3    111.68  3.000
 TN6  H32C  C3  H31C  106.08  3.000
 TN6  H32C  C3  N     112.45  3.000
 TN6  H31C  C3  N     108.00  3.000
 TN6  H32C  C3  C4    108.54  3.000
 TN6  H31C  C3  C4    108.61  3.000
 TN6  N     C3  C4    112.87  3.000
 TN6  C1    N   P     115.05  3.000
 TN6  C1    N   C3    113.92  3.000
 TN6  P     N   C3    115.93  3.000
 TN6  OXT   P   OD    114.37  3.000
 TN6  OXT   P   O2    113.27  3.000
 TN6  OD    P   O2    113.39  3.000
 TN6  OXT   P   N     104.14  3.000
 TN6  OD    P   N     103.52  3.000
 TN6  O2    P   N     106.87  3.000
 TN6  H12C  C1  H11C  105.03  3.000
 TN6  H12C  C1  C2    108.81  3.000
 TN6  H11C  C1  C2    108.89  3.000
 TN6  H12C  C1  N     109.81  3.000
 TN6  H11C  C1  N     111.30  3.000
 TN6  C2    C1  N     112.70  3.000
 TN6  H23C  C2  H22C  108.26  3.000
 TN6  H23C  C2  H21C  107.89  3.000
 TN6  H22C  C2  H21C  108.30  3.000
 TN6  H23C  C2  C1    111.75  3.000
 TN6  H22C  C2  C1    109.66  3.000
 TN6  H21C  C2  C1    110.88  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
 TN6  Var_01  P     N   C3  C4  151.00  30.0  3
 TN6  Var_02  O2    P   N   C3   64.20  30.0  3
 TN6  Var_03  C2    C1  N   C3  120.47  30.0  3
 TN6  Var_04  H41C  C4  C3  N    59.66  30.0  3
 TN6  Var_05  H21C  C2  C1  N   -59.71  30.0  3

