# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  9 16:05:44 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: methyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(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
 000  000  'methyl hydrogen carbonate'  ligand  8  5  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_000
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
 000  C    C  C      0   0.552  -0.5164   0.1033   0.0011
 000  O    O  O      0  -0.630  -0.3750   1.3327   0.0180
 000  OA   O  O2     0  -0.515   0.6314  -0.6763  -0.0187
 000  CB   C  CH3    0  -0.388   1.8704  -0.0061  -0.0097
 000  OXT  O  OC    -1  -0.634  -1.5526  -0.5722  -0.0017
 000  HB   H  HCH3   0   0.200   2.0114   0.6376  -0.8819
 000  HBA  H  HCH3   0   0.200   2.0159   0.6050   0.8850
 000  HBB  H  HCH3   0   0.215   2.6441  -0.7736  -0.0259

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
 000  C   OXT  deloc   1.237  0.020  1.237
 000  O   C    deloc   1.238  0.020  1.238
 000  OA  C    deloc   1.388  0.020  1.388
 000  CB  OA   single  1.409  0.020  1.409
 000  CB  HB   single  0.970  0.020  1.090
 000  CB  HBA  single  0.970  0.020  1.090
 000  CB  HBB  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
 000  OXT  C   OA   112.71  3.000
 000  OA   C   O    117.63  3.000
 000  OXT  C   O    129.66  3.000
 000  CB   OA  C    117.40  3.000
 000  HBB  CB  HBA  108.14  3.000
 000  HBB  CB  HB   108.13  3.000
 000  HBA  CB  HB   107.86  3.000
 000  HBB  CB  OA   106.81  3.000
 000  HBA  CB  OA   112.84  3.000
 000  HB   CB  OA   112.87  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
 000  CONST_01  CB   OA  C   O     0.00   0.0  0
 000  CONST_02  OXT  C   OA  CB  180.00   0.0  0
 000  Var_01    HB   CB  OA  C   -61.40  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
 000  plan-1  C    0.020
 000  plan-1  O    0.020
 000  plan-1  OA   0.020
 000  plan-1  CB   0.020
 000  plan-1  OXT  0.020

