# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:18:12 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: triethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(OCC)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
 TEN  TEN  'triethyl phosphate       '  ligand  26  11  .  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_TEN
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
 TEN  P1   P  P     0   1.496   0.3404   0.7147   0.0321
 TEN  O1   O  O     0  -0.703   0.9608   2.0532   0.0177
 TEN  O2   O  O2    0  -0.590   0.7752  -0.2788   1.1973
 TEN  C1   C  CH2   0  -0.181   0.8330   0.2031   2.5559
 TEN  C2   C  CH3   0  -0.683   0.7677  -0.9817   3.4857
 TEN  O3   O  O2    0  -0.587   0.6635  -0.2519  -1.1912
 TEN  C3   C  CH2   0  -0.181   0.3354   0.1559  -2.5349
 TEN  C4   C  CH3   0  -0.685   0.9625  -0.8230  -3.4950
 TEN  O4   O  O2    0  -0.592  -1.2471   0.8634   0.1072
 TEN  C5   C  CH2   0  -0.190  -2.1275  -0.2688   0.2290
 TEN  C6   C  CH3   0  -0.684  -3.5091   0.1543  -0.2043
 TEN  H11  H  HCH2  0   0.235   0.0035   0.8865   2.7550
 TEN  H12  H  HCH2  0   0.246   1.7626   0.7574   2.6924
 TEN  H21  H  HCH3  0   0.241   0.8311  -0.6303   4.5153
 TEN  H22  H  HCH3  0   0.236  -0.1699  -1.5265   3.3745
 TEN  H23  H  HCH3  0   0.239   1.5951  -1.6704   3.3155
 TEN  H31  H  HCH2  0   0.237  -0.7507   0.1710  -2.6526
 TEN  H32  H  HCH2  0   0.239   0.7090   1.1658  -2.7181
 TEN  H41  H  HCH3  0   0.241   0.6991  -0.5420  -4.5142
 TEN  H42  H  HCH3  0   0.238   2.0492  -0.8186  -3.4143
 TEN  H43  H  HCH3  0   0.238   0.6016  -1.8371  -3.3238
 TEN  H51  H  HCH2  0   0.234  -1.7730  -1.0979  -0.3882
 TEN  H52  H  HCH2  0   0.241  -2.1340  -0.6046   1.2679
 TEN  H61  H  HCH3  0   0.240  -4.1937  -0.6859  -0.0924
 TEN  H62  H  HCH3  0   0.238  -3.8844   0.9754   0.4062
 TEN  H63  H  HCH3  0   0.236  -3.5221   0.4621  -1.2499

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
 TEN  P1  O1   double  1.475  0.020  1.475
 TEN  P1  O2   single  1.592  0.020  1.592
 TEN  P1  O3   single  1.592  0.020  1.592
 TEN  P1  O4   single  1.596  0.020  1.596
 TEN  O2  C1   single  1.443  0.020  1.443
 TEN  C1  C2   single  1.507  0.020  1.507
 TEN  C1  H11  single  0.970  0.020  1.090
 TEN  C1  H12  single  0.970  0.020  1.090
 TEN  C2  H21  single  0.970  0.020  1.090
 TEN  C2  H22  single  0.970  0.020  1.090
 TEN  C2  H23  single  0.970  0.020  1.090
 TEN  O3  C3   single  1.442  0.020  1.442
 TEN  C3  C4   single  1.508  0.020  1.508
 TEN  C3  H31  single  0.970  0.020  1.090
 TEN  C3  H32  single  0.970  0.020  1.090
 TEN  C4  H41  single  0.970  0.020  1.090
 TEN  C4  H42  single  0.970  0.020  1.090
 TEN  C4  H43  single  0.970  0.020  1.090
 TEN  O4  C5   single  1.439  0.020  1.439
 TEN  C5  C6   single  1.508  0.020  1.508
 TEN  C5  H51  single  0.970  0.020  1.090
 TEN  C5  H52  single  0.970  0.020  1.090
 TEN  C6  H61  single  0.970  0.020  1.090
 TEN  C6  H62  single  0.970  0.020  1.090
 TEN  C6  H63  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
 TEN  O4   P1  O3   107.13  3.000
 TEN  O4   P1  O2   107.18  3.000
 TEN  O3   P1  O2    97.36  3.000
 TEN  O4   P1  O1   109.52  3.000
 TEN  O3   P1  O1   117.25  3.000
 TEN  O2   P1  O1   117.29  3.000
 TEN  C1   O2  P1   119.46  3.000
 TEN  H12  C1  H11  107.83  3.000
 TEN  H12  C1  C2   111.04  3.000
 TEN  H11  C1  C2   110.26  3.000
 TEN  H12  C1  O2   108.77  3.000
 TEN  H11  C1  O2   110.48  3.000
 TEN  C2   C1  O2   108.46  3.000
 TEN  H23  C2  H22  108.74  3.000
 TEN  H23  C2  H21  107.88  3.000
 TEN  H22  C2  H21  107.91  3.000
 TEN  H23  C2  C1   111.56  3.000
 TEN  H22  C2  C1   111.54  3.000
 TEN  H21  C2  C1   109.07  3.000
 TEN  C3   O3  P1   119.87  3.000
 TEN  H32  C3  H31  108.01  3.000
 TEN  H32  C3  C4   110.56  3.000
 TEN  H31  C3  C4   110.72  3.000
 TEN  H32  C3  O3   109.87  3.000
 TEN  H31  C3  O3   109.30  3.000
 TEN  C4   C3  O3   108.37  3.000
 TEN  H43  C4  H42  108.80  3.000
 TEN  H43  C4  H41  107.87  3.000
 TEN  H42  C4  H41  108.01  3.000
 TEN  H43  C4  C3   111.49  3.000
 TEN  H42  C4  C3   111.41  3.000
 TEN  H41  C4  C3   109.13  3.000
 TEN  C5   O4  P1   122.62  3.000
 TEN  H52  C5  H51  107.82  3.000
 TEN  H52  C5  C6   110.74  3.000
 TEN  H51  C5  C6   110.35  3.000
 TEN  H52  C5  O4   109.03  3.000
 TEN  H51  C5  O4   110.52  3.000
 TEN  C6   C5  O4   108.38  3.000
 TEN  H63  C6  H62  108.70  3.000
 TEN  H63  C6  H61  107.99  3.000
 TEN  H62  C6  H61  107.89  3.000
 TEN  H63  C6  C5   111.44  3.000
 TEN  H62  C6  C5   111.46  3.000
 TEN  H61  C6  C5   109.25  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
 TEN  Var_01  C2   C1  O2  P1   159.68  30.0  3
 TEN  Var_02  C4   C3  O3  P1   170.15  30.0  3
 TEN  Var_03  C6   C5  O4  P1  -160.51  30.0  3
 TEN  Var_04  O3   P1  O2  C1   172.02  30.0  1
 TEN  Var_05  H21  C2  C1  O2   178.86  30.0  3
 TEN  Var_06  H41  C4  C3  O3   178.45  30.0  3
 TEN  Var_07  H61  C6  C5  O4  -178.50  30.0  3

