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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
TCD TCD '3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRI' non-polymer 32 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCD
#
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
TCD CL37 CL CL 0.000 0.000 0.000 0.000
TCD C37 C CR6 0.000 -1.614 0.019 -0.637
TCD C36 C CR16 0.000 -1.829 0.093 -2.002
TCD H36 H H 0.000 -0.996 0.137 -2.693
TCD C35 C CR6 0.000 -3.138 0.110 -2.465
TCD CL35 CL CL 0.000 -3.464 0.210 -4.168
TCD C34 C CR16 0.000 -4.178 0.041 -1.558
TCD H34 H H 0.000 -5.200 0.049 -1.915
TCD N33 N NRD6 0.000 -3.940 -0.035 -0.262
TCD C32 C CR6 0.000 -2.709 -0.048 0.217
TCD O31 O O2 0.000 -2.512 -0.127 1.558
TCD C4 C CR6 0.000 -3.738 -0.056 2.141
TCD C3 C CR16 0.000 -4.418 -1.219 2.471
TCD H3 H H 0.000 -3.971 -2.184 2.265
TCD C2 C CR16 0.000 -5.662 -1.148 3.063
TCD H2 H H 0.000 -6.193 -2.056 3.320
TCD C5 C CR16 0.000 -4.307 1.179 2.410
TCD H5 H H 0.000 -3.774 2.088 2.159
TCD C6 C CR16 0.000 -5.554 1.251 2.999
TCD H6 H H 0.000 -6.001 2.216 3.205
TCD C1 C CR6 0.000 -6.234 0.088 3.328
TCD O21 O O2 0.000 -7.461 0.158 3.909
TCD C22 C CR6 0.000 -8.375 0.066 2.912
TCD C27 C CR6 0.000 -9.728 -0.001 3.221
TCD CL27 CL CL 0.000 -10.254 0.037 4.875
TCD C26 C CR16 0.000 -10.651 -0.090 2.194
TCD H26 H H 0.000 -11.712 -0.135 2.404
TCD C25 C CR6 0.000 -10.184 -0.118 0.885
TCD CL25 CL CL 0.000 -11.297 -0.236 -0.441
TCD C24 C CR16 0.000 -8.823 -0.052 0.652
TCD H24 H H 0.000 -8.453 -0.072 -0.366
TCD N23 N NRD6 0.000 -7.969 0.037 1.654
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
TCD CL37 n/a C37 START
TCD C37 CL37 C32 .
TCD C36 C37 C35 .
TCD H36 C36 . .
TCD C35 C36 C34 .
TCD CL35 C35 . .
TCD C34 C35 N33 .
TCD H34 C34 . .
TCD N33 C34 . .
TCD C32 C37 O31 .
TCD O31 C32 C4 .
TCD C4 O31 C5 .
TCD C3 C4 C2 .
TCD H3 C3 . .
TCD C2 C3 H2 .
TCD H2 C2 . .
TCD C5 C4 C6 .
TCD H5 C5 . .
TCD C6 C5 C1 .
TCD H6 C6 . .
TCD C1 C6 O21 .
TCD O21 C1 C22 .
TCD C22 O21 C27 .
TCD C27 C22 C26 .
TCD CL27 C27 . .
TCD C26 C27 C25 .
TCD H26 C26 . .
TCD C25 C26 C24 .
TCD CL25 C25 . .
TCD C24 C25 N23 .
TCD H24 C24 . .
TCD N23 C24 . END
TCD C1 C2 . ADD
TCD C22 N23 . ADD
TCD C32 N33 . 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
TCD O21 C1 single 1.370 0.020
TCD C1 C2 single 1.390 0.020
TCD C1 C6 double 1.390 0.020
TCD C22 O21 single 1.370 0.020
TCD C2 C3 double 1.390 0.020
TCD H2 C2 single 1.083 0.020
TCD C3 C4 single 1.390 0.020
TCD H3 C3 single 1.083 0.020
TCD C4 O31 single 1.370 0.020
TCD C5 C4 double 1.390 0.020
TCD O31 C32 single 1.370 0.020
TCD C6 C5 single 1.390 0.020
TCD H5 C5 single 1.083 0.020
TCD H6 C6 single 1.083 0.020
TCD C22 N23 single 1.350 0.020
TCD C27 C22 double 1.487 0.020
TCD N23 C24 double 1.337 0.020
TCD C24 C25 single 1.390 0.020
TCD H24 C24 single 1.083 0.020
TCD CL25 C25 single 1.795 0.020
TCD C25 C26 double 1.390 0.020
TCD C26 C27 single 1.390 0.020
TCD H26 C26 single 1.083 0.020
TCD CL27 C27 single 1.795 0.020
TCD C32 N33 single 1.350 0.020
TCD C32 C37 double 1.487 0.020
TCD N33 C34 double 1.337 0.020
TCD C34 C35 single 1.390 0.020
TCD H34 C34 single 1.083 0.020
TCD CL35 C35 single 1.795 0.020
TCD C35 C36 double 1.390 0.020
TCD C36 C37 single 1.390 0.020
TCD H36 C36 single 1.083 0.020
TCD C37 CL37 single 1.795 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
TCD CL37 C37 C36 120.000 3.000
TCD CL37 C37 C32 120.000 3.000
TCD C36 C37 C32 120.000 3.000
TCD C37 C36 H36 120.000 3.000
TCD C37 C36 C35 120.000 3.000
TCD H36 C36 C35 120.000 3.000
TCD C36 C35 CL35 120.000 3.000
TCD C36 C35 C34 120.000 3.000
TCD CL35 C35 C34 120.000 3.000
TCD C35 C34 H34 120.000 3.000
TCD C35 C34 N33 120.000 3.000
TCD H34 C34 N33 120.000 3.000
TCD C34 N33 C32 120.000 3.000
TCD C37 C32 O31 120.000 3.000
TCD C37 C32 N33 120.000 3.000
TCD O31 C32 N33 120.000 3.000
TCD C32 O31 C4 120.000 3.000
TCD O31 C4 C3 120.000 3.000
TCD O31 C4 C5 120.000 3.000
TCD C3 C4 C5 120.000 3.000
TCD C4 C3 H3 120.000 3.000
TCD C4 C3 C2 120.000 3.000
TCD H3 C3 C2 120.000 3.000
TCD C3 C2 H2 120.000 3.000
TCD C3 C2 C1 120.000 3.000
TCD H2 C2 C1 120.000 3.000
TCD C4 C5 H5 120.000 3.000
TCD C4 C5 C6 120.000 3.000
TCD H5 C5 C6 120.000 3.000
TCD C5 C6 H6 120.000 3.000
TCD C5 C6 C1 120.000 3.000
TCD H6 C6 C1 120.000 3.000
TCD C6 C1 O21 120.000 3.000
TCD C6 C1 C2 120.000 3.000
TCD O21 C1 C2 120.000 3.000
TCD C1 O21 C22 120.000 3.000
TCD O21 C22 C27 120.000 3.000
TCD O21 C22 N23 120.000 3.000
TCD C27 C22 N23 120.000 3.000
TCD C22 C27 CL27 120.000 3.000
TCD C22 C27 C26 120.000 3.000
TCD CL27 C27 C26 120.000 3.000
TCD C27 C26 H26 120.000 3.000
TCD C27 C26 C25 120.000 3.000
TCD H26 C26 C25 120.000 3.000
TCD C26 C25 CL25 120.000 3.000
TCD C26 C25 C24 120.000 3.000
TCD CL25 C25 C24 120.000 3.000
TCD C25 C24 H24 120.000 3.000
TCD C25 C24 N23 120.000 3.000
TCD H24 C24 N23 120.000 3.000
TCD C24 N23 C22 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
TCD CONST_1 CL37 C37 C36 C35 180.000 0.000 0
TCD CONST_2 C37 C36 C35 C34 0.000 0.000 0
TCD CONST_3 C36 C35 C34 N33 0.000 0.000 0
TCD CONST_4 C35 C34 N33 C32 0.000 0.000 0
TCD CONST_5 CL37 C37 C32 O31 0.000 0.000 0
TCD CONST_6 C37 C32 N33 C34 0.000 0.000 0
TCD var_1 C37 C32 O31 C4 174.612 20.000 1
TCD var_2 C32 O31 C4 C5 -85.546 20.000 1
TCD CONST_7 O31 C4 C3 C2 180.000 0.000 0
TCD CONST_8 C4 C3 C2 C1 0.000 0.000 0
TCD CONST_9 O31 C4 C5 C6 180.000 0.000 0
TCD CONST_10 C4 C5 C6 C1 0.000 0.000 0
TCD CONST_11 C5 C6 C1 O21 180.000 0.000 0
TCD CONST_12 C6 C1 C2 C3 0.000 0.000 0
TCD var_3 C6 C1 O21 C22 94.724 20.000 1
TCD var_4 C1 O21 C22 C27 174.687 20.000 1
TCD CONST_13 O21 C22 N23 C24 180.000 0.000 0
TCD CONST_14 O21 C22 C27 C26 180.000 0.000 0
TCD CONST_15 C22 C27 C26 C25 0.000 0.000 0
TCD CONST_16 C27 C26 C25 C24 0.000 0.000 0
TCD CONST_17 C26 C25 C24 N23 0.000 0.000 0
TCD CONST_18 C25 C24 N23 C22 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
TCD plan-1 C1 0.020
TCD plan-1 O21 0.020
TCD plan-1 C2 0.020
TCD plan-1 C6 0.020
TCD plan-1 C3 0.020
TCD plan-1 C4 0.020
TCD plan-1 C5 0.020
TCD plan-1 H2 0.020
TCD plan-1 H3 0.020
TCD plan-1 O31 0.020
TCD plan-1 H5 0.020
TCD plan-1 H6 0.020
TCD plan-2 C22 0.020
TCD plan-2 O21 0.020
TCD plan-2 N23 0.020
TCD plan-2 C27 0.020
TCD plan-2 C24 0.020
TCD plan-2 C25 0.020
TCD plan-2 C26 0.020
TCD plan-2 H24 0.020
TCD plan-2 CL25 0.020
TCD plan-2 H26 0.020
TCD plan-2 CL27 0.020
TCD plan-3 C32 0.020
TCD plan-3 O31 0.020
TCD plan-3 N33 0.020
TCD plan-3 C37 0.020
TCD plan-3 C34 0.020
TCD plan-3 C35 0.020
TCD plan-3 C36 0.020
TCD plan-3 H34 0.020
TCD plan-3 CL35 0.020
TCD plan-3 H36 0.020
TCD plan-3 CL37 0.020
# ------------------------------------------------------
|
