# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:42:10 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: [(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC\C(O)=C/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
 U8Z  U8Z  '[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate'  ligand  15  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U8Z
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
 U8Z  C1  C  C      0   0.185  -16.5873  3.7825  -35.8924
 U8Z  C2  C  CH2    0  -0.216  -18.0372  3.4478  -35.8473
 U8Z  C3  C  C1     0  -0.071  -15.7243  3.5316  -34.9009
 U8Z  O4  O  OP    -1  -0.874  -15.8337  1.4148  -31.8002
 U8Z  O6  O  O      0  -0.885  -14.8215  0.7819  -34.0877
 U8Z  P1  P  P      0   1.218  -14.9967  1.8289  -32.9977
 U8Z  O5  O  OP    -1  -0.887  -13.7506  2.6459  -32.6854
 U8Z  O3  O  O2     0  -0.631  -16.0826  3.0011  -33.7244
 U8Z  O2  O  OH1    0  -0.672  -18.7983  4.6336  -35.6768
 U8Z  O1  O  OH1    0  -0.655  -16.2253  4.3934  -37.0699
 U8Z  H1  H  HCH2   0   0.205  -18.2133  2.7373  -35.0342
 U8Z  H2  H  HCH2   0   0.195  -18.3167  2.9399  -36.7810
 U8Z  H3  H  H      0   0.192  -14.6686  3.7859  -35.0334
 U8Z  H6  H  HOH1   0   0.446  -19.7277  4.3931  -35.7341
 U8Z  H7  H  HOH1   0   0.451  -15.2824  4.5897  -37.0557

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
 U8Z  O2  C2  single  1.419  0.020  1.419
 U8Z  C1  C2  single  1.489  0.020  1.489
 U8Z  C1  C3  double  1.338  0.020  1.338
 U8Z  C3  O3  single  1.339  0.020  1.339
 U8Z  O6  P1  deloc   1.522  0.020  1.522
 U8Z  O3  P1  single  1.755  0.020  1.755
 U8Z  P1  O5  deloc   1.522  0.020  1.522
 U8Z  P1  O4  deloc   1.519  0.020  1.519
 U8Z  C1  O1  single  1.375  0.020  1.375
 U8Z  C2  H1  single  0.970  0.020  1.090
 U8Z  C2  H2  single  0.970  0.020  1.090
 U8Z  C3  H3  single  0.930  0.020  1.080
 U8Z  O2  H6  single  0.850  0.020  0.980
 U8Z  O1  H7  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
 U8Z  O1  C1  C3  123.23  3.000
 U8Z  O1  C1  C2  112.47  3.000
 U8Z  C3  C1  C2  124.30  3.000
 U8Z  H2  C2  H1  106.88  3.000
 U8Z  H2  C2  O2  110.60  3.000
 U8Z  H1  C2  O2  111.53  3.000
 U8Z  H2  C2  C1  109.02  3.000
 U8Z  H1  C2  C1  108.98  3.000
 U8Z  O2  C2  C1  109.75  3.000
 U8Z  H3  C3  O3  117.17  3.000
 U8Z  H3  C3  C1  119.28  3.000
 U8Z  O3  C3  C1  123.54  3.000
 U8Z  O3  P1  O5  103.47  3.000
 U8Z  O5  P1  O6  114.96  3.000
 U8Z  O3  P1  O6  103.54  3.000
 U8Z  O5  P1  O4  115.83  3.000
 U8Z  O3  P1  O4   99.65  3.000
 U8Z  O6  P1  O4  116.15  3.000
 U8Z  P1  O3  C3  117.56  3.000
 U8Z  H6  O2  C2  107.58  3.000
 U8Z  H7  O1  C1  109.61  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
 U8Z  Var_01  O3  C3  C1  C2   -3.10   0.0  2
 U8Z  Var_02  O2  C2  C1  C3  106.67  30.0  3
 U8Z  Var_03  O6  P1  O3  C3  -54.88  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
 U8Z  plan-1  C1  0.020
 U8Z  plan-1  C2  0.020
 U8Z  plan-1  C3  0.020
 U8Z  plan-1  O3  0.020
 U8Z  plan-1  O1  0.020
 U8Z  plan-1  H3  0.020

