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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
CEE CEE '(2-chloroethyl)benzene ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEE
#
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
CEE CL1 CL CL 0.000 0.000 0.000 0.000
CEE "C2'" C CH2 0.000 -1.728 -0.002 0.516
CEE "H2'" H H 0.000 -1.929 0.887 1.118
CEE "H2'A" H H 0.000 -1.929 -0.896 1.111
CEE "C1'" C CH2 0.000 -2.629 0.003 -0.720
CEE "H1'" H H 0.000 -2.426 -0.886 -1.321
CEE "H1'A" H H 0.000 -2.427 0.897 -1.314
CEE C1 C CR6 0.000 -4.073 0.001 -0.290
CEE C6 C CR16 0.000 -4.735 1.198 -0.087
CEE H6 H H 0.000 -4.215 2.136 -0.234
CEE C5 C CR16 0.000 -6.062 1.196 0.304
CEE H5 H H 0.000 -6.583 2.133 0.455
CEE C4 C CR16 0.000 -6.723 -0.002 0.500
CEE H4 H H 0.000 -7.761 -0.003 0.809
CEE C3 C CR16 0.000 -6.059 -1.198 0.303
CEE H3 H H 0.000 -6.576 -2.137 0.459
CEE C2 C CR16 0.000 -4.734 -1.196 -0.092
CEE H2 H H 0.000 -4.215 -2.133 -0.247
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
CEE CL1 n/a "C2'" START
CEE "C2'" CL1 "C1'" .
CEE "H2'" "C2'" . .
CEE "H2'A" "C2'" . .
CEE "C1'" "C2'" C1 .
CEE "H1'" "C1'" . .
CEE "H1'A" "C1'" . .
CEE C1 "C1'" C6 .
CEE C6 C1 C5 .
CEE H6 C6 . .
CEE C5 C6 C4 .
CEE H5 C5 . .
CEE C4 C5 C3 .
CEE H4 C4 . .
CEE C3 C4 C2 .
CEE H3 C3 . .
CEE C2 C3 H2 .
CEE H2 C2 . END
CEE C1 C2 . ADD
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
CEE C1 C2 double 1.390 0.020
CEE C1 "C1'" single 1.511 0.020
CEE C6 C1 single 1.390 0.020
CEE C2 C3 single 1.390 0.020
CEE H2 C2 single 1.083 0.020
CEE C3 C4 double 1.390 0.020
CEE H3 C3 single 1.083 0.020
CEE C4 C5 single 1.390 0.020
CEE H4 C4 single 1.083 0.020
CEE C5 C6 double 1.390 0.020
CEE H5 C5 single 1.083 0.020
CEE H6 C6 single 1.083 0.020
CEE "C1'" "C2'" single 1.524 0.020
CEE "H1'" "C1'" single 1.092 0.020
CEE "H1'A" "C1'" single 1.092 0.020
CEE "C2'" CL1 single 1.790 0.020
CEE "H2'" "C2'" single 1.092 0.020
CEE "H2'A" "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
CEE CL1 "C2'" "H2'" 109.500 3.000
CEE CL1 "C2'" "H2'A" 109.500 3.000
CEE CL1 "C2'" "C1'" 109.500 3.000
CEE "H2'" "C2'" "H2'A" 107.900 3.000
CEE "H2'" "C2'" "C1'" 109.470 3.000
CEE "H2'A" "C2'" "C1'" 109.470 3.000
CEE "C2'" "C1'" "H1'" 109.470 3.000
CEE "C2'" "C1'" "H1'A" 109.470 3.000
CEE "C2'" "C1'" C1 109.470 3.000
CEE "H1'" "C1'" "H1'A" 107.900 3.000
CEE "H1'" "C1'" C1 109.470 3.000
CEE "H1'A" "C1'" C1 109.470 3.000
CEE "C1'" C1 C6 120.000 3.000
CEE "C1'" C1 C2 120.000 3.000
CEE C6 C1 C2 120.000 3.000
CEE C1 C6 H6 120.000 3.000
CEE C1 C6 C5 120.000 3.000
CEE H6 C6 C5 120.000 3.000
CEE C6 C5 H5 120.000 3.000
CEE C6 C5 C4 120.000 3.000
CEE H5 C5 C4 120.000 3.000
CEE C5 C4 H4 120.000 3.000
CEE C5 C4 C3 120.000 3.000
CEE H4 C4 C3 120.000 3.000
CEE C4 C3 H3 120.000 3.000
CEE C4 C3 C2 120.000 3.000
CEE H3 C3 C2 120.000 3.000
CEE C3 C2 H2 120.000 3.000
CEE C3 C2 C1 120.000 3.000
CEE H2 C2 C1 120.000 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
CEE var_1 CL1 "C2'" "C1'" C1 179.987 20.000 3
CEE var_2 "C2'" "C1'" C1 C6 89.983 20.000 2
CEE CONST_1 "C1'" C1 C2 C3 180.000 0.000 0
CEE CONST_2 "C1'" C1 C6 C5 180.000 0.000 0
CEE CONST_3 C1 C6 C5 C4 0.000 0.000 0
CEE CONST_4 C6 C5 C4 C3 0.000 0.000 0
CEE CONST_5 C5 C4 C3 C2 0.000 0.000 0
CEE CONST_6 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CEE plan-1 C1 0.020
CEE plan-1 C2 0.020
CEE plan-1 C6 0.020
CEE plan-1 "C1'" 0.020
CEE plan-1 C3 0.020
CEE plan-1 C4 0.020
CEE plan-1 C5 0.020
CEE plan-1 H2 0.020
CEE plan-1 H3 0.020
CEE plan-1 H4 0.020
CEE plan-1 H5 0.020
CEE plan-1 H6 0.020
# ------------------------------------------------------
|
