data_comp_list
# 
# 
_chem_comp.id                  EDO 
_chem_comp.three_letter_code   EDO 
_chem_comp.name                XXX 
_chem_comp.group               rhubarb 
_chem_comp.number_atoms_all    10 
_chem_comp.number_atoms_nh     4 
_chem_comp.desc_level          . 
data_comp_EDO
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 
EDO C1  C CH2  0.067  1.972 -1.287 1.969 
EDO O1  O OH1  -0.393 0.681 -0.770 2.235 
EDO C2  C CH2  0.067  1.846 -2.727 1.422 
EDO O2  O OH1  -0.393 3.137 -3.245 1.155 
EDO H11 H HCH2 0.058  2.547 -0.656 1.293 
EDO H12 H HCH2 0.058  2.482 -1.278 2.931 
EDO HO1 H HOH1 0.209  0.781 0.207  2.382 
EDO H21 H HCH2 0.058  1.426 -3.395 2.172 
EDO H22 H HCH2 0.058  1.191 -2.765 0.553 
EDO HO2 H HOH1 0.209  3.064 -4.235 1.161 
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 
EDO C1 O1  single 1.416 0.028 
EDO C1 C2  single 1.546 0.030 
EDO C1 H11 single 1.089 0.010 
EDO C1 H12 single 1.089 0.010 
EDO O1 HO1 single 0.993 0.010 
EDO C2 O2  single 1.416 0.028 
EDO C2 H21 single 1.089 0.010 
EDO C2 H22 single 1.089 0.010 
EDO O2 HO2 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 
EDO O1  C1 C2  109.4 3.0 
EDO O1  C1 H11 112.7 3.0 
EDO C2  C1 H11 111.3 3.0 
EDO O1  C1 H12 104.9 3.0 
EDO C2  C1 H12 111.0 3.0 
EDO H11 C1 H12 107.2 3.0 
EDO C1  O1 HO1 107.2 3.0 
EDO C1  C2 O2  109.4 3.0 
EDO C1  C2 H21 111.0 3.0 
EDO O2  C2 H21 104.9 3.0 
EDO C1  C2 H22 111.3 3.0 
EDO O2  C2 H22 112.7 3.0 
EDO H21 C2 H22 107.2 3.0 
EDO C2  O2 HO2 107.2 3.0 
loop_
_chem_comp_chir.comp_id 
_chem_comp_chir.id 
_chem_comp_chir.atom_id_centre 
_chem_comp_chir.atom_id_1 
_chem_comp_chir.atom_id_2 
_chem_comp_chir.atom_id_3 
_chem_comp_chir.volume_sign 
EDO chir_01 C1 C2 O1 H12 both 
EDO chir_02 C2 O2 C1 H22 both 
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 
EDO other-001    C2 C1 O1 HO1 0.0   1000000.0 10 
EDO qm-sp3sp3-01 O1 C1 C2 O2  180.0 15.0      3  
EDO other-002    C1 C2 O2 HO2 0.0   1000000.0 10 

# 
# 
# 
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE 1.1.0 from mol2 file /tmp/file9eazfa.mol2 using mogul+qm
# 
# 
