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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
205 205 '2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZO' non-polymer 26 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_205
#
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
205 CL17 CL CL 0.000 0.000 0.000 0.000
205 C11 C CR6 0.000 0.000 0.000 0.000
205 C12 C CR16 0.000 0.000 0.000 0.000
205 H12 H H 0.000 0.000 0.000 0.000
205 C13 C CR16 0.000 0.000 0.000 0.000
205 H13 H H 0.000 0.000 0.000 0.000
205 C14 C CR16 0.000 0.000 0.000 0.000
205 H14 H H 0.000 0.000 0.000 0.000
205 C15 C CR6 0.000 0.000 0.000 0.000
205 CL16 CL CL 0.000 0.000 0.000 0.000
205 C10 C CR6 0.000 0.000 0.000 0.000
205 C8 C CR5 0.000 0.000 0.000 0.000
205 N17 N NRD5 0.000 0.000 0.000 0.000
205 C2 C CR56 0.000 0.000 0.000 0.000
205 O17 O O2 0.000 0.000 0.000 0.000
205 C3 C CR56 0.000 0.000 0.000 0.000
205 C4 C CR16 0.000 0.000 0.000 0.000
205 H4 H H 0.000 0.000 0.000 0.000
205 C5 C CR6 0.000 0.000 0.000 0.000
205 C18 C C 0.000 0.000 0.000 0.000
205 O20 O OC -0.500 0.000 0.000 0.000
205 O19 O OC -0.500 0.000 0.000 0.000
205 C6 C CR16 0.000 0.000 0.000 0.000
205 H6 H H 0.000 0.000 0.000 0.000
205 C1 C CR16 0.000 0.000 0.000 0.000
205 H1 H H 0.000 0.000 0.000 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
205 CL17 n/a C11 START
205 C11 CL17 C12 .
205 C12 C11 C13 .
205 H12 C12 . .
205 C13 C12 C14 .
205 H13 C13 . .
205 C14 C13 C15 .
205 H14 C14 . .
205 C15 C14 C10 .
205 CL16 C15 . .
205 C10 C15 C8 .
205 C8 C10 O17 .
205 N17 C8 C2 .
205 C2 N17 . .
205 O17 C8 C3 .
205 C3 O17 C4 .
205 C4 C3 C5 .
205 H4 C4 . .
205 C5 C4 C6 .
205 C18 C5 O19 .
205 O20 C18 . .
205 O19 C18 . .
205 C6 C5 C1 .
205 H6 C6 . .
205 C1 C6 H1 .
205 H1 C1 . END
205 C1 C2 . ADD
205 C2 C3 . ADD
205 C11 C10 . 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
205 C1 C2 single 1.390 0.020
205 C1 C6 double 1.390 0.020
205 H1 C1 single 1.083 0.020
205 C2 C3 double 1.490 0.020
205 C2 N17 single 1.350 0.020
205 C6 C5 single 1.390 0.020
205 H6 C6 single 1.083 0.020
205 C5 C4 double 1.390 0.020
205 C18 C5 single 1.500 0.020
205 C4 C3 single 1.390 0.020
205 H4 C4 single 1.083 0.020
205 C3 O17 single 1.329 0.020
205 C11 C10 single 1.487 0.020
205 C12 C11 double 1.390 0.020
205 C11 CL17 single 1.795 0.020
205 C8 C10 single 1.490 0.020
205 C10 C15 double 1.487 0.020
205 O17 C8 single 1.370 0.020
205 N17 C8 double 1.350 0.020
205 C13 C12 single 1.390 0.020
205 H12 C12 single 1.083 0.020
205 C14 C13 double 1.390 0.020
205 C15 C14 single 1.390 0.020
205 H14 C14 single 1.083 0.020
205 H13 C13 single 1.083 0.020
205 CL16 C15 single 1.795 0.020
205 O19 C18 deloc 1.250 0.020
205 O20 C18 deloc 1.250 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
205 CL17 C11 C12 120.000 3.000
205 CL17 C11 C10 120.000 3.000
205 C12 C11 C10 120.000 3.000
205 C11 C12 H12 120.000 3.000
205 C11 C12 C13 120.000 3.000
205 H12 C12 C13 120.000 3.000
205 C12 C13 H13 120.000 3.000
205 C12 C13 C14 120.000 3.000
205 H13 C13 C14 120.000 3.000
205 C13 C14 H14 120.000 3.000
205 C13 C14 C15 120.000 3.000
205 H14 C14 C15 120.000 3.000
205 C14 C15 CL16 120.000 3.000
205 C14 C15 C10 120.000 3.000
205 CL16 C15 C10 120.000 3.000
205 C15 C10 C8 120.000 3.000
205 C15 C10 C11 120.000 3.000
205 C8 C10 C11 120.000 3.000
205 C10 C8 N17 126.000 3.000
205 C10 C8 O17 126.000 3.000
205 N17 C8 O17 108.000 3.000
205 C8 N17 C2 108.000 3.000
205 N17 C2 C1 132.000 3.000
205 N17 C2 C3 108.000 3.000
205 C1 C2 C3 120.000 3.000
205 C8 O17 C3 120.000 3.000
205 O17 C3 C4 120.000 3.000
205 O17 C3 C2 120.000 3.000
205 C4 C3 C2 120.000 3.000
205 C3 C4 H4 120.000 3.000
205 C3 C4 C5 120.000 3.000
205 H4 C4 C5 120.000 3.000
205 C4 C5 C18 120.000 3.000
205 C4 C5 C6 120.000 3.000
205 C18 C5 C6 120.000 3.000
205 C5 C18 O20 120.000 3.000
205 C5 C18 O19 120.000 3.000
205 O20 C18 O19 123.000 3.000
205 C5 C6 H6 120.000 3.000
205 C5 C6 C1 120.000 3.000
205 H6 C6 C1 120.000 3.000
205 C6 C1 H1 120.000 3.000
205 C6 C1 C2 120.000 3.000
205 H1 C1 C2 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
205 CONST_1 CL17 C11 C10 C15 0.000 0.000 0
205 CONST_2 CL17 C11 C12 C13 0.000 0.000 0
205 CONST_3 C11 C12 C13 C14 0.000 0.000 0
205 CONST_4 C12 C13 C14 C15 0.000 0.000 0
205 CONST_5 C13 C14 C15 C10 0.000 0.000 0
205 CONST_6 C14 C15 C10 C8 0.000 0.000 0
205 var_1 C15 C10 C8 O17 0.000 20.000 1
205 CONST_7 C10 C8 N17 C2 0.000 0.000 0
205 CONST_8 C8 N17 C2 C1 0.000 0.000 0
205 CONST_9 N17 C2 C3 O17 0.000 0.000 0
205 CONST_10 C10 C8 O17 C3 0.000 0.000 0
205 CONST_11 C8 O17 C3 C4 0.000 0.000 0
205 CONST_12 O17 C3 C4 C5 0.000 0.000 0
205 CONST_13 C3 C4 C5 C6 0.000 0.000 0
205 var_2 C4 C5 C18 O19 0.000 20.000 1
205 CONST_14 C4 C5 C6 C1 0.000 0.000 0
205 CONST_15 C5 C6 C1 C2 0.000 0.000 0
205 CONST_16 C6 C1 C2 N17 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
205 plan-1 C1 0.020
205 plan-1 C2 0.020
205 plan-1 C6 0.020
205 plan-1 H1 0.020
205 plan-1 C5 0.020
205 plan-1 C4 0.020
205 plan-1 C3 0.020
205 plan-1 N17 0.020
205 plan-1 C8 0.020
205 plan-1 O17 0.020
205 plan-1 H6 0.020
205 plan-1 C18 0.020
205 plan-1 H4 0.020
205 plan-1 C10 0.020
205 plan-2 C11 0.020
205 plan-2 C10 0.020
205 plan-2 C12 0.020
205 plan-2 CL17 0.020
205 plan-2 C14 0.020
205 plan-2 C13 0.020
205 plan-2 C15 0.020
205 plan-2 C8 0.020
205 plan-2 H12 0.020
205 plan-2 H14 0.020
205 plan-2 H13 0.020
205 plan-2 CL16 0.020
205 plan-3 C18 0.020
205 plan-3 C5 0.020
205 plan-3 O19 0.020
205 plan-3 O20 0.020
# ------------------------------------------------------
|
