# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:05:10 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: trimethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[P](=O)(OC)OC
#
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
 TZZ  TZZ  'trimethyl phosphate      '  ligand  17  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TZZ
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
 TZZ  C    C  CH3   0  -0.426   0.0003   2.3309  -0.0518
 TZZ  O1   O  O2    0  -0.587  -0.0129   1.2006  -0.9292
 TZZ  P    P  P     0   1.505  -0.0119  -0.2985  -0.3801
 TZZ  O    O  O     0  -0.703  -0.0304  -1.2434  -1.5119
 TZZ  O2   O  O2    0  -0.584   1.1941  -0.4201   0.6527
 TZZ  C1   C  CH3   0  -0.419   2.5410  -0.4590   0.1663
 TZZ  O3   O  O2    0  -0.584  -1.1918  -0.4099   0.6836
 TZZ  C2   C  CH3   0  -0.419  -2.5505  -0.4513   0.2316
 TZZ  H1   H  HCH3  0   0.255  -0.0066   3.2171  -0.6804
 TZZ  H2   H  HCH3  0   0.240  -0.8801   2.3477   0.5909
 TZZ  H3   H  HCH3  0   0.240   0.8972   2.3449   0.5677
 TZZ  H11  H  HCH3  0   0.243   2.6821  -1.2711  -0.5465
 TZZ  H12  H  HCH3  0   0.240   2.8201   0.4849  -0.3030
 TZZ  H13  H  HCH3  0   0.259   3.1802  -0.6273   1.0282
 TZZ  H21  H  HCH3  0   0.239  -2.8358   0.4828  -0.2539
 TZZ  H22  H  HCH3  0   0.244  -2.7135  -1.2797  -0.4573
 TZZ  H23  H  HCH3  0   0.259  -3.1691  -0.5939   1.1130

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
 TZZ  C   O1   single  1.431  0.020  1.431
 TZZ  C   H1   single  0.970  0.020  1.090
 TZZ  C   H2   single  0.970  0.020  1.090
 TZZ  C   H3   single  0.970  0.020  1.090
 TZZ  O1  P    single  1.597  0.020  1.597
 TZZ  P   O    double  1.475  0.020  1.475
 TZZ  P   O2   single  1.592  0.020  1.592
 TZZ  P   O3   single  1.592  0.020  1.592
 TZZ  O2  C1   single  1.432  0.020  1.432
 TZZ  C1  H11  single  0.970  0.020  1.090
 TZZ  C1  H12  single  0.970  0.020  1.090
 TZZ  C1  H13  single  0.970  0.020  1.090
 TZZ  O3  C2   single  1.432  0.020  1.432
 TZZ  C2  H21  single  0.970  0.020  1.090
 TZZ  C2  H22  single  0.970  0.020  1.090
 TZZ  C2  H23  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
 TZZ  H3   C   H2   109.22  3.000
 TZZ  H3   C   H1   108.88  3.000
 TZZ  H2   C   H1   108.87  3.000
 TZZ  H3   C   O1   111.48  3.000
 TZZ  H2   C   O1   111.48  3.000
 TZZ  H1   C   O1   106.83  3.000
 TZZ  P    O1  C    122.06  3.000
 TZZ  O3   P   O2    97.04  3.000
 TZZ  O3   P   O    117.30  3.000
 TZZ  O2   P   O    117.28  3.000
 TZZ  O3   P   O1   107.16  3.000
 TZZ  O2   P   O1   107.17  3.000
 TZZ  O    P   O1   109.74  3.000
 TZZ  C1   O2  P    119.60  3.000
 TZZ  H13  C1  H12  108.96  3.000
 TZZ  H13  C1  H11  109.11  3.000
 TZZ  H12  C1  H11  109.29  3.000
 TZZ  H13  C1  O2   106.75  3.000
 TZZ  H12  C1  O2   111.31  3.000
 TZZ  H11  C1  O2   111.35  3.000
 TZZ  C2   O3  P    119.61  3.000
 TZZ  H23  C2  H22  109.14  3.000
 TZZ  H23  C2  H21  108.94  3.000
 TZZ  H22  C2  H21  109.30  3.000
 TZZ  H23  C2  O3   106.73  3.000
 TZZ  H22  C2  O3   111.31  3.000
 TZZ  H21  C2  O3   111.33  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
 TZZ  Var_01  O    P   O1  C   179.87  30.0  3
 TZZ  Var_02  H1   C   O1  P  -179.83  30.0  3
 TZZ  Var_03  H11  C1  O2  P   -56.32  30.0  3
 TZZ  Var_04  H21  C2  O3  P   -64.93  30.0  3

