# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 10:26:29 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: acetyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[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
 UVW  UVW  'acetyl dihydrogen phosphate'  ligand  13  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UVW
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
 UVW  C1    C  C     0   0.574   0.1091   0.0115   1.6636
 UVW  O1    O  O     0  -0.407   1.2948  -0.1485   1.6672
 UVW  C1M   C  CH3   0  -0.765  -0.7794   0.1567   2.8527
 UVW  O2    O  O2    0  -0.576  -0.6013   0.0868   0.5067
 UVW  P     P  P     0   1.461   0.1144  -0.0732  -0.9572
 UVW  O1P   O  O     0  -0.684   0.8210  -1.3380  -1.1979
 UVW  O2P   O  OH1   0  -0.724  -1.2134   0.2169  -1.7815
 UVW  O3P   O  OH1   0  -0.730   1.0800   1.1766  -1.1207
 UVW  H1M1  H  HCH3  0   0.272  -0.1989   0.0960   3.7681
 UVW  H1M2  H  HCH3  0   0.284  -1.2997   1.1145   2.8186
 UVW  H1M3  H  HCH3  0   0.284  -1.5392  -0.6252   2.8536
 UVW  HOP2  H  HOH1  0   0.510  -1.1471   0.0077  -2.7237
 UVW  HOP3  H  HOH1  0   0.502   0.6640   2.0496  -1.1074

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
 UVW  C1   O1    double  1.196  0.020  1.196
 UVW  C1   C1M   single  1.491  0.020  1.491
 UVW  C1   O2    single  1.360  0.020  1.360
 UVW  C1M  H1M1  single  0.970  0.020  1.090
 UVW  C1M  H1M2  single  0.970  0.020  1.090
 UVW  C1M  H1M3  single  0.970  0.020  1.090
 UVW  O2   P     single  1.637  0.020  1.637
 UVW  P    O1P   double  1.469  0.020  1.469
 UVW  P    O2P   single  1.590  0.020  1.590
 UVW  P    O3P   single  1.588  0.020  1.588
 UVW  O2P  HOP2  single  0.850  0.020  0.980
 UVW  O3P  HOP3  single  0.850  0.020  0.980

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
 UVW  O2    C1   C1M   111.20  3.000
 UVW  O2    C1   O1    121.85  3.000
 UVW  C1M   C1   O1    126.94  3.000
 UVW  H1M3  C1M  H1M2  107.30  3.000
 UVW  H1M3  C1M  H1M1  109.38  3.000
 UVW  H1M2  C1M  H1M1  109.31  3.000
 UVW  H1M3  C1M  C1    110.24  3.000
 UVW  H1M2  C1M  C1    110.17  3.000
 UVW  H1M1  C1M  C1    110.38  3.000
 UVW  P     O2   C1    121.80  3.000
 UVW  O3P   P    O2P   108.12  3.000
 UVW  O3P   P    O1P   111.62  3.000
 UVW  O2P   P    O1P   118.30  3.000
 UVW  O3P   P    O2    106.32  3.000
 UVW  O2P   P    O2     94.63  3.000
 UVW  O1P   P    O2    116.17  3.000
 UVW  HOP2  O2P  P     114.10  3.000
 UVW  HOP3  O3P  P     116.58  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
 UVW  Var_01  O1P   P    O2  C1  59.08  30.0  3
 UVW  Var_02  H1M1  C1M  C1  O1  -0.10  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 UVW  plan-1  C1   0.020
 UVW  plan-1  O1   0.020
 UVW  plan-1  C1M  0.020
 UVW  plan-1  O2   0.020

