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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
CH2 CH2 'METHYLENE GROUP ' non-polymer 5 1 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CH2
#
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
CH2 H20 H H 0.000 0.000 0.000 0.000
CH2 C C C 0.000 0.706 0.706 0.000
CH2 H10 H H 0.000 1.365 0.753 0.749
CH2 H2 H H 0.000 1.365 0.753 -0.749
CH2 H1 H H 0.000 0.448 1.671 0.000
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
CH2 H20 n/a C START
CH2 C H20 H1 .
CH2 H10 C . .
CH2 H2 C . .
CH2 H1 C . 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
CH2 H1 C single 0.998 0.020
CH2 H2 C single 0.998 0.020
CH2 H10 C single 0.998 0.020
CH2 C H20 single 0.998 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
CH2 H20 C H10 120.000 3.000
CH2 H20 C H2 120.000 3.000
CH2 H20 C H1 120.000 3.000
CH2 H10 C H2 120.000 3.000
CH2 H10 C H1 120.000 3.000
CH2 H2 C H1 120.000 3.000
# ------------------------------------------------------
|
