data_comp_list
# 
# 
_chem_comp.id                  MOH 
_chem_comp.three_letter_code   MOH 
_chem_comp.name                'METHANOL ' 
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    6 
_chem_comp.number_atoms_nh     2 
_chem_comp.desc_level          . 
data_comp_MOH
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.type_energy 
_chem_comp_atom.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
MOH C  C CH3  0.033  1.322 -0.048 0.449  
MOH O  O OH1  -0.398 0.547 0.789  1.253  
MOH H1 H HCH3 0.052  1.656 -0.949 0.961  
MOH H2 H HCH3 0.052  0.821 -0.348 -0.469 
MOH H3 H HCH3 0.052  2.200 0.540  0.184  
MOH HO H HOH1 0.209  0.216 1.528  0.679  
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 
MOH C O  single 1.395 0.030 
MOH C H1 single 1.089 0.010 
MOH C H2 single 1.089 0.010 
MOH C H3 single 1.089 0.010 
MOH O HO single 0.993 0.010 
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 
MOH O  C H1 113.3 3.0 
MOH O  C H2 113.3 3.0 
MOH H1 C H2 108.0 3.0 
MOH O  C H3 105.3 3.0 
MOH H1 C H3 108.3 3.0 
MOH H2 C H3 108.3 3.0 
MOH C  O HO 107.4 3.0 
_chem_comp_chir.comp_id          MOH 
_chem_comp_chir.id               chir_01 
_chem_comp_chir.atom_id_centre   C 
_chem_comp_chir.atom_id_1        O 
_chem_comp_chir.atom_id_2        H3 
_chem_comp_chir.atom_id_3        H2 
_chem_comp_chir.volume_sign      both 
_chem_comp_tor.comp_id           MOH 
_chem_comp_tor.id                other-001 
_chem_comp_tor.atom_id_1         H1 
_chem_comp_tor.atom_id_2         C 
_chem_comp_tor.atom_id_3         O 
_chem_comp_tor.atom_id_4         HO 
_chem_comp_tor.value_angle       0.0 
_chem_comp_tor.value_angle_esd   1000000.0 
_chem_comp_tor.period            10 

# 
# 
# 
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE trunk from mol2 file /tmp/filejEjH3v.mol2 using mogul+qm
# Compound full name METHANOL 
# 
# 
