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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
DCE DCE '1,2-DICHLOROETHANE ' non-polymer 8 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCE
#
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
DCE CL2 CL CL 0.000 0.000 0.000 0.000
DCE C2 C CH2 0.000 -1.293 0.000 -1.257
DCE H21 H H 0.000 -1.194 -0.891 -1.880
DCE H22 H H 0.000 -1.194 0.891 -1.880
DCE C1 C CH2 0.000 -2.664 0.000 -0.578
DCE H12 H H 0.000 -2.761 0.891 0.045
DCE H11 H H 0.000 -2.761 -0.891 0.045
DCE CL1 CL CL 0.000 -3.957 0.000 -1.835
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DCE CL2 n/a C2 START
DCE C2 CL2 C1 .
DCE H21 C2 . .
DCE H22 C2 . .
DCE C1 C2 CL1 .
DCE H12 C1 . .
DCE H11 C1 . .
DCE CL1 C1 . END
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
DCE CL1 C1 single 1.790 0.020
DCE C1 C2 single 1.524 0.020
DCE H11 C1 single 1.092 0.020
DCE H12 C1 single 1.092 0.020
DCE C2 CL2 single 1.790 0.020
DCE H21 C2 single 1.092 0.020
DCE H22 C2 single 1.092 0.020
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
DCE CL2 C2 H21 109.500 3.000
DCE CL2 C2 H22 109.500 3.000
DCE CL2 C2 C1 109.500 3.000
DCE H21 C2 H22 107.900 3.000
DCE H21 C2 C1 109.470 3.000
DCE H22 C2 C1 109.470 3.000
DCE C2 C1 H12 109.470 3.000
DCE C2 C1 H11 109.470 3.000
DCE C2 C1 CL1 109.500 3.000
DCE H12 C1 H11 107.900 3.000
DCE H12 C1 CL1 109.500 3.000
DCE H11 C1 CL1 109.500 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
DCE var_1 CL2 C2 C1 CL1 180.000 20.000 3
# ------------------------------------------------------
|
