# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 14:30:44 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  21  9  .  2021-08-24  2021-08-24  
;
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  -0.655   2.1858  -1.7988  -0.0480
 TN6  C3    C  CH2   0  -0.306   1.1774  -1.2347   0.9394
 TN6  N     N  NT    0  -0.592   0.6374   0.0662   0.5653
 TN6  P     P  P     0   1.411  -0.9086   0.2409   0.0403
 TN6  O2    O  OH1   0  -0.752  -1.9345  -0.2950   1.1640
 TN6  OD    O  O     0  -0.718  -1.2742   1.6303  -0.3147
 TN6  C1    C  CH2   0  -0.287   1.5204   1.2269   0.6576
 TN6  C2    C  CH3   0  -0.661   2.0893   1.6937  -0.6733
 TN6  OXT   O  OH1   0  -0.745  -1.0040  -0.8553  -1.1348
 TN6  H41C  H  HCH3  0   0.228   3.0654  -1.1609  -0.1383
 TN6  H42C  H  HCH3  0   0.232   2.5254  -2.7788   0.2893
 TN6  H43C  H  HCH3  0   0.229   1.7433  -1.9135  -1.0371
 TN6  H31C  H  HCH2  0   0.235   0.3601  -1.9488   1.0575
 TN6  H32C  H  HCH2  0   0.241   1.6352  -1.1463   1.9287
 TN6  H11C  H  HCH2  0   0.244   0.9968   2.0531   1.1405
 TN6  H12C  H  HCH2  0   0.241   2.3317   0.9494   1.3333
 TN6  H2    H  HOH1  0   0.486  -1.8504  -1.2223   1.4182
 TN6  HXT   H  HOH1  0   0.489  -1.9022  -1.0240  -1.4500
 TN6  H21C  H  HCH3  0   0.227   2.6345   0.8984  -1.1806
 TN6  H22C  H  HCH3  0   0.227   1.2962   2.0382  -1.3361
 TN6  H23C  H  HCH3  0   0.227   2.7772   2.5256  -0.5161

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  1.520  0.020  1.520
 TN6  C3   N     single  1.457  0.020  1.457
 TN6  N    P     single  1.642  0.020  1.642
 TN6  N    C1    single  1.461  0.020  1.461
 TN6  P    O2    single  1.613  0.020  1.613
 TN6  P    OD    double  1.480  0.020  1.480
 TN6  P    OXT   single  1.610  0.020  1.610
 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  O2   H2    single  0.850  0.020  0.980
 TN6  OXT  HXT   single  0.850  0.020  0.980
 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  108.21  3.000
 TN6  H43C  C4   H41C  108.30  3.000
 TN6  H42C  C4   H41C  107.46  3.000
 TN6  H43C  C4   C3    111.06  3.000
 TN6  H42C  C4   C3    109.83  3.000
 TN6  H41C  C4   C3    111.84  3.000
 TN6  H32C  C3   H31C  105.57  3.000
 TN6  H32C  C3   N     108.37  3.000
 TN6  H31C  C3   N     109.53  3.000
 TN6  H32C  C3   C4    109.87  3.000
 TN6  H31C  C3   C4    108.92  3.000
 TN6  N     C3   C4    114.23  3.000
 TN6  C1    N    P     120.31  3.000
 TN6  C1    N    C3    117.96  3.000
 TN6  P     N    C3    121.73  3.000
 TN6  OXT   P    OD    116.71  3.000
 TN6  OXT   P    O2    104.16  3.000
 TN6  OD    P    O2    108.78  3.000
 TN6  OXT   P    N     102.51  3.000
 TN6  OD    P    N     114.15  3.000
 TN6  O2    P    N     109.92  3.000
 TN6  H2    O2   P     116.57  3.000
 TN6  H12C  C1   H11C  105.98  3.000
 TN6  H12C  C1   C2    109.98  3.000
 TN6  H11C  C1   C2    109.54  3.000
 TN6  H12C  C1   N     106.63  3.000
 TN6  H11C  C1   N     109.85  3.000
 TN6  C2    C1   N     114.49  3.000
 TN6  H23C  C2   H22C  107.79  3.000
 TN6  H23C  C2   H21C  107.95  3.000
 TN6  H22C  C2   H21C  108.17  3.000
 TN6  H23C  C2   C1    110.11  3.000
 TN6  H22C  C2   C1    110.93  3.000
 TN6  H21C  C2   C1    111.75  3.000
 TN6  HXT   OXT  P     114.32  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  108.08  30.0  3
 TN6  Var_02  O2    P   N   C3   58.41  30.0  3
 TN6  Var_03  C2    C1  N   C3  101.89  30.0  3
 TN6  Var_04  H41C  C4  C3  N    62.01  30.0  3
 TN6  Var_05  H21C  C2  C1  N   -57.00  30.0  3

