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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
DCN DCN 'DICLOSAN ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCN
#
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
DCN CL15 CL CL 0.000 0.000 0.000 0.000
DCN C11 C CR6 0.000 -1.512 0.026 0.854
DCN C12 C CR16 0.000 -2.160 -1.161 1.146
DCN H12 H H 0.000 -1.726 -2.105 0.837
DCN C13 C CR16 0.000 -3.360 -1.143 1.830
DCN H13 H H 0.000 -3.862 -2.073 2.068
DCN C8 C CR6 0.000 -3.921 0.066 2.213
DCN C9 C CR16 0.000 -3.269 1.255 1.918
DCN H9 H H 0.000 -3.703 2.200 2.221
DCN C10 C CR16 0.000 -2.066 1.232 1.239
DCN H10 H H 0.000 -1.558 2.160 1.007
DCN O7 O O2 0.000 -5.104 0.086 2.880
DCN C5 C CR6 0.000 -6.086 0.050 1.942
DCN C6 C CR6 0.000 -7.417 -0.067 2.329
DCN O17 O OH1 0.000 -7.739 -0.143 3.648
DCN H17 H H 0.000 -7.747 -1.069 3.924
DCN C1 C CR16 0.000 -8.415 -0.103 1.368
DCN H1 H H 0.000 -9.452 -0.191 1.668
DCN C4 C CR16 0.000 -5.762 0.122 0.596
DCN H4 H H 0.000 -4.726 0.206 0.292
DCN C3 C CR16 0.000 -6.762 0.086 -0.358
DCN H3 H H 0.000 -6.508 0.146 -1.409
DCN C2 C CR6 0.000 -8.086 -0.027 0.027
DCN CL14 CL CL 0.000 -9.337 -0.071 -1.176
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
DCN CL15 n/a C11 START
DCN C11 CL15 C12 .
DCN C12 C11 C13 .
DCN H12 C12 . .
DCN C13 C12 C8 .
DCN H13 C13 . .
DCN C8 C13 O7 .
DCN C9 C8 C10 .
DCN H9 C9 . .
DCN C10 C9 H10 .
DCN H10 C10 . .
DCN O7 C8 C5 .
DCN C5 O7 C4 .
DCN C6 C5 C1 .
DCN O17 C6 H17 .
DCN H17 O17 . .
DCN C1 C6 H1 .
DCN H1 C1 . .
DCN C4 C5 C3 .
DCN H4 C4 . .
DCN C3 C4 C2 .
DCN H3 C3 . .
DCN C2 C3 CL14 .
DCN CL14 C2 . END
DCN C1 C2 . ADD
DCN 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
DCN C1 C2 double 1.390 0.020
DCN C1 C6 single 1.390 0.020
DCN H1 C1 single 1.083 0.020
DCN C2 C3 single 1.390 0.020
DCN CL14 C2 single 1.795 0.020
DCN C6 C5 double 1.487 0.020
DCN O17 C6 single 1.362 0.020
DCN C4 C5 single 1.390 0.020
DCN C5 O7 single 1.370 0.020
DCN C3 C4 double 1.390 0.020
DCN H4 C4 single 1.083 0.020
DCN H3 C3 single 1.083 0.020
DCN C11 C10 double 1.390 0.020
DCN C12 C11 single 1.390 0.020
DCN C11 CL15 single 1.795 0.020
DCN C10 C9 single 1.390 0.020
DCN H10 C10 single 1.083 0.020
DCN C9 C8 double 1.390 0.020
DCN H9 C9 single 1.083 0.020
DCN C8 C13 single 1.390 0.020
DCN O7 C8 single 1.370 0.020
DCN C13 C12 double 1.390 0.020
DCN H12 C12 single 1.083 0.020
DCN H13 C13 single 1.083 0.020
DCN H17 O17 single 0.967 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
DCN CL15 C11 C12 120.000 3.000
DCN CL15 C11 C10 120.000 3.000
DCN C12 C11 C10 120.000 3.000
DCN C11 C12 H12 120.000 3.000
DCN C11 C12 C13 120.000 3.000
DCN H12 C12 C13 120.000 3.000
DCN C12 C13 H13 120.000 3.000
DCN C12 C13 C8 120.000 3.000
DCN H13 C13 C8 120.000 3.000
DCN C13 C8 C9 120.000 3.000
DCN C13 C8 O7 120.000 3.000
DCN C9 C8 O7 120.000 3.000
DCN C8 C9 H9 120.000 3.000
DCN C8 C9 C10 120.000 3.000
DCN H9 C9 C10 120.000 3.000
DCN C9 C10 H10 120.000 3.000
DCN C9 C10 C11 120.000 3.000
DCN H10 C10 C11 120.000 3.000
DCN C8 O7 C5 120.000 3.000
DCN O7 C5 C6 120.000 3.000
DCN O7 C5 C4 120.000 3.000
DCN C6 C5 C4 120.000 3.000
DCN C5 C6 O17 120.000 3.000
DCN C5 C6 C1 120.000 3.000
DCN O17 C6 C1 120.000 3.000
DCN C6 O17 H17 109.470 3.000
DCN C6 C1 H1 120.000 3.000
DCN C6 C1 C2 120.000 3.000
DCN H1 C1 C2 120.000 3.000
DCN C5 C4 H4 120.000 3.000
DCN C5 C4 C3 120.000 3.000
DCN H4 C4 C3 120.000 3.000
DCN C4 C3 H3 120.000 3.000
DCN C4 C3 C2 120.000 3.000
DCN H3 C3 C2 120.000 3.000
DCN C3 C2 CL14 120.000 3.000
DCN C3 C2 C1 120.000 3.000
DCN CL14 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
DCN CONST_1 CL15 C11 C10 C9 180.000 0.000 0
DCN CONST_2 CL15 C11 C12 C13 180.000 0.000 0
DCN CONST_3 C11 C12 C13 C8 0.000 0.000 0
DCN CONST_4 C12 C13 C8 O7 180.000 0.000 0
DCN CONST_5 C13 C8 C9 C10 0.000 0.000 0
DCN CONST_6 C8 C9 C10 C11 0.000 0.000 0
DCN var_1 C13 C8 O7 C5 -85.422 20.000 1
DCN var_2 C8 O7 C5 C4 -5.650 20.000 1
DCN CONST_7 O7 C5 C6 C1 180.000 0.000 0
DCN var_3 C5 C6 O17 H17 -90.162 20.000 1
DCN CONST_8 C5 C6 C1 C2 0.000 0.000 0
DCN CONST_9 C6 C1 C2 C3 0.000 0.000 0
DCN CONST_10 O7 C5 C4 C3 180.000 0.000 0
DCN CONST_11 C5 C4 C3 C2 0.000 0.000 0
DCN CONST_12 C4 C3 C2 CL14 180.000 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
DCN plan-1 C1 0.020
DCN plan-1 C2 0.020
DCN plan-1 C6 0.020
DCN plan-1 H1 0.020
DCN plan-1 C5 0.020
DCN plan-1 C4 0.020
DCN plan-1 C3 0.020
DCN plan-1 CL14 0.020
DCN plan-1 O17 0.020
DCN plan-1 O7 0.020
DCN plan-1 H4 0.020
DCN plan-1 H3 0.020
DCN plan-2 C11 0.020
DCN plan-2 C10 0.020
DCN plan-2 C12 0.020
DCN plan-2 CL15 0.020
DCN plan-2 C9 0.020
DCN plan-2 C8 0.020
DCN plan-2 C13 0.020
DCN plan-2 H10 0.020
DCN plan-2 H9 0.020
DCN plan-2 O7 0.020
DCN plan-2 H12 0.020
DCN plan-2 H13 0.020
# ------------------------------------------------------
|
