#
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
000     000      "methyl hydrogen carbonate"     NON-POLYMER     9     5     .     
#
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.x
_chem_comp_atom.y
_chem_comp_atom.z
000     C       C       C       0       32.612      -0.461      51.528      
000     O       O       O       0       31.573      -0.656      50.972      
000     OA      O       O2      0       33.764      -1.115      51.365      
000     CB      C       CH3     0       33.884      -2.092      50.301      
000     OXT     O       OH1     0       32.802      0.488       52.450      
000     HB      H       H       0       33.711      -1.664      49.448      
000     HBA     H       H       0       33.241      -2.804      50.443      
000     HBB     H       H       0       34.781      -2.460      50.303      
000     HXT     H       H       0       32.965      0.268       53.267      
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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
000           C         OXT      SINGLE       n     1.337  0.0193     1.337  0.0193
000           C           O      DOUBLE       n     1.193  0.0100     1.193  0.0100
000           C          OA      SINGLE       n     1.332  0.0118     1.332  0.0118
000          OA          CB      SINGLE       n     1.445  0.0200     1.445  0.0200
000          CB          HB      SINGLE       n     1.089  0.0100     0.970  0.0175
000          CB         HBA      SINGLE       n     1.089  0.0100     0.970  0.0175
000          CB         HBB      SINGLE       n     1.089  0.0100     0.970  0.0175
000         OXT         HXT      SINGLE       n     0.966  0.0059     0.861  0.0200
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           O     124.245    1.64
000         OXT           C          OA     108.447    3.00
000           O           C          OA     127.308    1.50
000           C          OA          CB     116.416    2.92
000          OA          CB          HB     109.416    2.43
000          OA          CB         HBA     109.416    2.43
000          OA          CB         HBB     109.416    2.43
000          HB          CB         HBA     109.532    1.53
000          HB          CB         HBB     109.532    1.53
000         HBA          CB         HBB     109.532    1.53
000           C         OXT         HXT     120.000    3.00
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             sp2_sp2_3         OXT           C          OA          CB     180.000     5.0     2
000             sp2_sp2_1           O           C         OXT         HXT     180.000     5.0     2
000             sp3_sp3_2          HB          CB          OA           C     -60.000    10.0     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         OXT   0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
000           SMILES              ACDLabs 12.01                                O=C(O)OC
000 SMILES_CANONICAL               CACTVS 3.370                                COC(O)=O
000           SMILES               CACTVS 3.370                                COC(O)=O
000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0                                COC(=O)O
000           SMILES "OpenEye OEToolkits" 1.7.0                                COC(=O)O
000            InChI                InChI  1.03 InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)
000         InChIKey                InChI  1.03             CXHHBNMLPJOKQD-UHFFFAOYSA-N
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
000 acedrg               243         "dictionary generator"                  
000 acedrg_database      11          "data source"                           
000 rdkit                2017.03.2   "Chemoinformatics tool"
000 refmac5              5.8.0238    "optimization tool"                     
