# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 15:52:58 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: ethyl hydrogen ethylamidophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[P](O)(=O)OCC
#
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
 TN7  TN7  'ethyl hydrogen ethylamidophosphate'  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 GRAND
;

data_comp_TN7
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
 TN7  C2    C  CH3   0  -0.681   3.0109  -1.1767  -0.6958
 TN7  C1    C  CH2   0  -0.176   2.1807  -0.3425   0.2493
 TN7  O3    O  O2    0  -0.602   1.1283   0.2882  -0.4957
 TN7  P     P  P     0   1.424  -0.1833   0.7889   0.2954
 TN7  O2    O  O     0  -0.721   0.0947   1.6829   1.4439
 TN7  N     N  NH1   0  -0.775  -1.0866  -0.5211   0.7084
 TN7  C3    C  CH2   0  -0.273  -1.2917  -1.6738  -0.1609
 TN7  C4    C  CH3   0  -0.670  -2.5798  -2.3934   0.1923
 TN7  OXT   O  OH1   0  -0.743  -1.0164   1.4046  -0.9260
 TN7  H21C  H  HCH3  0   0.236   3.8312  -1.6378  -0.1461
 TN7  H22C  H  HCH3  0   0.233   2.4183  -1.9730  -1.1467
 TN7  H23C  H  HCH3  0   0.235   3.4412  -0.5685  -1.4915
 TN7  H11C  H  HCH2  0   0.222   1.7621  -0.9751   1.0382
 TN7  H12C  H  HCH2  0   0.237   2.7905   0.4253   0.7302
 TN7  HN1   H  HNH1  0   0.401  -1.1184  -0.7224   1.6976
 TN7  HXT   H  HOH1  0   0.493  -0.5585   2.1002  -1.4161
 TN7  H31C  H  HCH2  0   0.240  -1.3398  -1.3273  -1.1935
 TN7  H32C  H  HCH2  0   0.227  -0.4488  -2.3690  -0.1001
 TN7  H41C  H  HCH3  0   0.234  -2.7269  -3.2498  -0.4653
 TN7  H42C  H  HCH3  0   0.228  -2.5570  -2.7642   1.2184
 TN7  H43C  H  HCH3  0   0.230  -3.4395  -1.7312   0.0890

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
 TN7  C2   C1    single  1.509  0.020  1.509
 TN7  C1   O3    single  1.435  0.020  1.435
 TN7  O3   P     single  1.611  0.020  1.611
 TN7  P    O2    double  1.482  0.020  1.482
 TN7  P    N     single  1.644  0.020  1.644
 TN7  P    OXT   single  1.602  0.020  1.602
 TN7  N    C3    single  1.458  0.020  1.458
 TN7  C3   C4    single  1.517  0.020  1.517
 TN7  C2   H21C  single  0.970  0.020  1.090
 TN7  C2   H22C  single  0.970  0.020  1.090
 TN7  C2   H23C  single  0.970  0.020  1.090
 TN7  C1   H11C  single  0.970  0.020  1.090
 TN7  C1   H12C  single  0.970  0.020  1.090
 TN7  N    HN1   single  0.890  0.020  1.040
 TN7  OXT  HXT   single  0.850  0.020  0.980
 TN7  C3   H31C  single  0.970  0.020  1.090
 TN7  C3   H32C  single  0.970  0.020  1.090
 TN7  C4   H41C  single  0.970  0.020  1.090
 TN7  C4   H42C  single  0.970  0.020  1.090
 TN7  C4   H43C  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
 TN7  H23C  C2   H22C  108.67  3.000
 TN7  H23C  C2   H21C  107.89  3.000
 TN7  H22C  C2   H21C  107.98  3.000
 TN7  H23C  C2   C1    111.45  3.000
 TN7  H22C  C2   C1    111.33  3.000
 TN7  H21C  C2   C1    109.39  3.000
 TN7  H12C  C1   H11C  107.60  3.000
 TN7  H12C  C1   O3    109.21  3.000
 TN7  H11C  C1   O3    110.35  3.000
 TN7  H12C  C1   C2    110.93  3.000
 TN7  H11C  C1   C2    110.01  3.000
 TN7  O3    C1   C2    108.74  3.000
 TN7  P     O3   C1    118.59  3.000
 TN7  OXT   P    N     102.25  3.000
 TN7  OXT   P    O2    117.18  3.000
 TN7  N     P    O2    112.90  3.000
 TN7  OXT   P    O3     99.70  3.000
 TN7  N     P    O3    108.84  3.000
 TN7  O2    P    O3    114.53  3.000
 TN7  HN1   N    C3    114.95  3.000
 TN7  HN1   N    P     114.97  3.000
 TN7  C3    N    P     123.88  3.000
 TN7  H32C  C3   H31C  106.77  3.000
 TN7  H32C  C3   C4    109.86  3.000
 TN7  H31C  C3   C4    109.50  3.000
 TN7  H32C  C3   N     111.14  3.000
 TN7  H31C  C3   N     108.64  3.000
 TN7  C4    C3   N     110.83  3.000
 TN7  H43C  C4   H42C  108.18  3.000
 TN7  H43C  C4   H41C  108.29  3.000
 TN7  H42C  C4   H41C  107.65  3.000
 TN7  H43C  C4   C3    111.06  3.000
 TN7  H42C  C4   C3    111.24  3.000
 TN7  H41C  C4   C3    110.30  3.000
 TN7  HXT   OXT  P     114.65  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
 TN7  Var_01  O2    P   O3  C1    53.65  30.0  3
 TN7  Var_02  C3    N   P   O3   -39.79  30.0  3
 TN7  Var_03  C4    C3  N   P   -155.26  30.0  3
 TN7  Var_04  H21C  C2  C1  O3   178.36  30.0  3
 TN7  Var_05  H11C  C1  O3  P     37.64  30.0  1
 TN7  Var_06  H41C  C4  C3  N    179.72  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TN7  chir_01  P  O2  N  OXT  both

