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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
2BM 2BM 'DIBROMOMETHANE ' non-polymer 5 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BM
#
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
2BM BR2 BR BR 0.000 0.000 0.000 0.000
2BM C C CH2 0.000 -1.965 0.000 0.030
2BM H2 H H 0.000 -2.320 -0.890 0.549
2BM H1 H H 0.000 -2.320 0.890 0.549
2BM BR1 BR BR 0.000 -2.649 0.000 -1.812
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
2BM BR2 n/a C START
2BM C BR2 BR1 .
2BM H2 C . .
2BM H1 C . .
2BM BR1 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
2BM BR1 C single 2.012 0.020
2BM C BR2 single 2.012 0.020
2BM H1 C single 1.092 0.020
2BM H2 C 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
2BM BR2 C H2 109.500 3.000
2BM BR2 C H1 109.500 3.000
2BM BR2 C BR1 109.500 3.000
2BM H2 C H1 107.900 3.000
2BM H2 C BR1 109.500 3.000
2BM H1 C BR1 109.500 3.000
# ------------------------------------------------------
|
