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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
XLD XLD '3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2' non-polymer 56 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XLD
#
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
XLD CL3 CL CL 0.000 0.000 0.000 0.000
XLD C26 C CR5 0.000 -1.389 0.820 0.641
XLD C25 C CR5 0.000 -1.428 1.256 1.942
XLD C28 C CH2 0.000 -0.255 1.024 2.859
XLD H281 H H 0.000 0.629 1.517 2.449
XLD H282 H H 0.000 -0.067 -0.048 2.943
XLD N29 N N 0.000 -0.554 1.575 4.184
XLD C32 C C 0.000 -0.228 2.877 4.474
XLD O36 O O2 0.000 0.370 3.701 3.592
XLD C35 C CH2 0.000 0.186 5.053 4.061
XLD H351 H H 0.000 -0.705 5.534 3.654
XLD H352 H H 0.000 1.054 5.692 3.890
XLD C34 C CH2 0.000 0.003 4.825 5.581
XLD H342 H H 0.000 -0.752 5.477 6.024
XLD H341 H H 0.000 0.935 4.916 6.142
XLD N33 N N 0.000 -0.465 3.426 5.626
XLD C31 C CH3 0.000 -1.198 0.737 5.197
XLD H313 H H 0.000 -0.568 0.659 6.046
XLD H312 H H 0.000 -2.121 1.172 5.484
XLD H311 H H 0.000 -1.373 -0.230 4.800
XLD C24 C CR15 0.000 -2.539 1.892 2.396
XLD H241 H H 0.000 -2.730 2.289 3.385
XLD S23 S S2 0.000 -3.577 1.916 1.007
XLD C22 C CR5 0.000 -2.505 1.077 -0.144
XLD C20 C C 0.000 -2.744 0.739 -1.548
XLD O21 O O 0.000 -1.888 0.155 -2.187
XLD N19 N NH1 0.000 -3.910 1.072 -2.132
XLD H191 H H 0.000 -4.621 1.555 -1.602
XLD C12 C CR6 0.000 -4.137 0.750 -3.470
XLD C13 C CR6 0.000 -3.303 1.261 -4.463
XLD O17 O O2 0.000 -2.264 2.069 -4.129
XLD C18 C CH3 0.000 -1.604 2.417 -5.348
XLD H183 H H 0.000 -1.257 1.538 -5.826
XLD H182 H H 0.000 -2.282 2.921 -5.987
XLD H181 H H 0.000 -0.782 3.051 -5.137
XLD C14 C CR16 0.000 -3.533 0.938 -5.790
XLD H141 H H 0.000 -2.881 1.332 -6.560
XLD C15 C CR6 0.000 -4.592 0.114 -6.138
XLD CL2 CL CL 0.000 -4.866 -0.280 -7.806
XLD C16 C CR16 0.000 -5.427 -0.395 -5.166
XLD H161 H H 0.000 -6.252 -1.039 -5.445
XLD C11 C CR6 0.000 -5.210 -0.079 -3.823
XLD C9 C C 0.000 -6.101 -0.620 -2.781
XLD O10 O O 0.000 -5.911 -0.343 -1.613
XLD N7 N NH1 0.000 -7.130 -1.421 -3.124
XLD HN7 H H 0.000 -7.337 -1.588 -4.099
XLD C1 C CR6 0.000 -7.907 -2.020 -2.134
XLD C6 C CR16 0.000 -8.897 -2.929 -2.491
XLD HC6 H H 0.000 -9.068 -3.173 -3.532
XLD C5 C CR16 0.000 -9.660 -3.517 -1.498
XLD HC5 H H 0.000 -10.438 -4.229 -1.746
XLD C4 C CR6 0.000 -9.407 -3.174 -0.176
XLD CL1 CL CL 0.000 -10.335 -3.883 1.107
XLD C3 C CR16 0.000 -8.407 -2.263 0.106
XLD HC3 H H 0.000 -8.207 -1.989 1.135
XLD N2 N NRD6 0.000 -7.691 -1.723 -0.863
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
XLD CL3 n/a C26 START
XLD C26 CL3 C22 .
XLD C25 C26 C24 .
XLD C28 C25 N29 .
XLD H281 C28 . .
XLD H282 C28 . .
XLD N29 C28 C31 .
XLD C32 N29 O36 .
XLD O36 C32 C35 .
XLD C35 O36 C34 .
XLD H351 C35 . .
XLD H352 C35 . .
XLD C34 C35 N33 .
XLD H342 C34 . .
XLD H341 C34 . .
XLD N33 C34 . .
XLD C31 N29 H311 .
XLD H313 C31 . .
XLD H312 C31 . .
XLD H311 C31 . .
XLD C24 C25 S23 .
XLD H241 C24 . .
XLD S23 C24 . .
XLD C22 C26 C20 .
XLD C20 C22 N19 .
XLD O21 C20 . .
XLD N19 C20 C12 .
XLD H191 N19 . .
XLD C12 N19 C13 .
XLD C13 C12 C14 .
XLD O17 C13 C18 .
XLD C18 O17 H181 .
XLD H183 C18 . .
XLD H182 C18 . .
XLD H181 C18 . .
XLD C14 C13 C15 .
XLD H141 C14 . .
XLD C15 C14 C16 .
XLD CL2 C15 . .
XLD C16 C15 C11 .
XLD H161 C16 . .
XLD C11 C16 C9 .
XLD C9 C11 N7 .
XLD O10 C9 . .
XLD N7 C9 C1 .
XLD HN7 N7 . .
XLD C1 N7 C6 .
XLD C6 C1 C5 .
XLD HC6 C6 . .
XLD C5 C6 C4 .
XLD HC5 C5 . .
XLD C4 C5 C3 .
XLD CL1 C4 . .
XLD C3 C4 N2 .
XLD HC3 C3 . .
XLD N2 C3 . END
XLD C1 N2 . ADD
XLD C11 C12 . ADD
XLD C22 S23 . ADD
XLD 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
XLD C1 N2 double 1.350 0.020
XLD C6 C1 single 1.390 0.020
XLD C1 N7 single 1.350 0.020
XLD N2 C3 single 1.337 0.020
XLD C3 C4 double 1.390 0.020
XLD HC3 C3 single 1.083 0.020
XLD CL1 C4 single 1.795 0.020
XLD C4 C5 single 1.390 0.020
XLD C5 C6 double 1.390 0.020
XLD HC5 C5 single 1.083 0.020
XLD HC6 C6 single 1.083 0.020
XLD N7 C9 single 1.330 0.020
XLD HN7 N7 single 1.010 0.020
XLD O10 C9 double 1.220 0.020
XLD C9 C11 single 1.500 0.020
XLD C11 C12 double 1.487 0.020
XLD C11 C16 single 1.390 0.020
XLD C13 C12 single 1.487 0.020
XLD C12 N19 single 1.350 0.020
XLD C14 C13 double 1.390 0.020
XLD O17 C13 single 1.370 0.020
XLD C15 C14 single 1.390 0.020
XLD H141 C14 single 1.083 0.020
XLD CL2 C15 single 1.795 0.020
XLD C16 C15 double 1.390 0.020
XLD H161 C16 single 1.083 0.020
XLD C18 O17 single 1.426 0.020
XLD H181 C18 single 1.059 0.020
XLD H182 C18 single 1.059 0.020
XLD H183 C18 single 1.059 0.020
XLD N19 C20 single 1.330 0.020
XLD H191 N19 single 1.010 0.020
XLD O21 C20 double 1.220 0.020
XLD C20 C22 single 1.490 0.020
XLD C22 S23 single 1.745 0.020
XLD C22 C26 double 1.490 0.020
XLD S23 C24 single 1.745 0.020
XLD C24 C25 double 1.387 0.020
XLD H241 C24 single 1.083 0.020
XLD C25 C26 single 1.490 0.020
XLD C28 C25 single 1.510 0.020
XLD C26 CL3 single 1.845 0.020
XLD N29 C28 single 1.455 0.020
XLD H281 C28 single 1.092 0.020
XLD H282 C28 single 1.092 0.020
XLD C31 N29 single 1.455 0.020
XLD C32 N29 single 1.330 0.020
XLD H311 C31 single 1.059 0.020
XLD H312 C31 single 1.059 0.020
XLD H313 C31 single 1.059 0.020
XLD C32 N33 double 1.260 0.020
XLD O36 C32 single 1.454 0.020
XLD N33 C34 single 1.455 0.020
XLD C34 C35 single 1.524 0.020
XLD H341 C34 single 1.092 0.020
XLD H342 C34 single 1.092 0.020
XLD C35 O36 single 1.426 0.020
XLD H351 C35 single 1.092 0.020
XLD H352 C35 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
XLD CL3 C26 C25 108.000 3.000
XLD CL3 C26 C22 108.000 3.000
XLD C25 C26 C22 108.000 3.000
XLD C26 C25 C28 126.000 3.000
XLD C26 C25 C24 108.000 3.000
XLD C28 C25 C24 126.000 3.000
XLD C25 C28 H281 109.470 3.000
XLD C25 C28 H282 109.470 3.000
XLD C25 C28 N29 109.500 3.000
XLD H281 C28 H282 107.900 3.000
XLD H281 C28 N29 109.470 3.000
XLD H282 C28 N29 109.470 3.000
XLD C28 N29 C32 127.000 3.000
XLD C28 N29 C31 120.000 3.000
XLD C32 N29 C31 127.000 3.000
XLD N29 C32 O36 120.000 3.000
XLD N29 C32 N33 120.000 3.000
XLD O36 C32 N33 120.000 3.000
XLD C32 O36 C35 120.000 3.000
XLD O36 C35 H351 109.470 3.000
XLD O36 C35 H352 109.470 3.000
XLD O36 C35 C34 109.470 3.000
XLD H351 C35 H352 107.900 3.000
XLD H351 C35 C34 109.470 3.000
XLD H352 C35 C34 109.470 3.000
XLD C35 C34 H342 109.470 3.000
XLD C35 C34 H341 109.470 3.000
XLD C35 C34 N33 105.000 3.000
XLD H342 C34 H341 107.900 3.000
XLD H342 C34 N33 109.470 3.000
XLD H341 C34 N33 109.470 3.000
XLD C34 N33 C32 127.000 3.000
XLD N29 C31 H313 109.470 3.000
XLD N29 C31 H312 109.470 3.000
XLD N29 C31 H311 109.470 3.000
XLD H313 C31 H312 109.470 3.000
XLD H313 C31 H311 109.470 3.000
XLD H312 C31 H311 109.470 3.000
XLD C25 C24 H241 126.000 3.000
XLD C25 C24 S23 108.000 3.000
XLD H241 C24 S23 108.000 3.000
XLD C24 S23 C22 98.665 3.000
XLD C26 C22 C20 117.000 3.000
XLD C26 C22 S23 108.000 3.000
XLD C20 C22 S23 108.000 3.000
XLD C22 C20 O21 120.500 3.000
XLD C22 C20 N19 120.000 3.000
XLD O21 C20 N19 123.000 3.000
XLD C20 N19 H191 120.000 3.000
XLD C20 N19 C12 120.000 3.000
XLD H191 N19 C12 120.000 3.000
XLD N19 C12 C13 120.000 3.000
XLD N19 C12 C11 120.000 3.000
XLD C13 C12 C11 120.000 3.000
XLD C12 C13 O17 120.000 3.000
XLD C12 C13 C14 120.000 3.000
XLD O17 C13 C14 120.000 3.000
XLD C13 O17 C18 120.000 3.000
XLD O17 C18 H183 109.470 3.000
XLD O17 C18 H182 109.470 3.000
XLD O17 C18 H181 109.470 3.000
XLD H183 C18 H182 109.470 3.000
XLD H183 C18 H181 109.470 3.000
XLD H182 C18 H181 109.470 3.000
XLD C13 C14 H141 120.000 3.000
XLD C13 C14 C15 120.000 3.000
XLD H141 C14 C15 120.000 3.000
XLD C14 C15 CL2 120.000 3.000
XLD C14 C15 C16 120.000 3.000
XLD CL2 C15 C16 120.000 3.000
XLD C15 C16 H161 120.000 3.000
XLD C15 C16 C11 120.000 3.000
XLD H161 C16 C11 120.000 3.000
XLD C16 C11 C9 120.000 3.000
XLD C16 C11 C12 120.000 3.000
XLD C9 C11 C12 120.000 3.000
XLD C11 C9 O10 120.500 3.000
XLD C11 C9 N7 120.000 3.000
XLD O10 C9 N7 123.000 3.000
XLD C9 N7 HN7 120.000 3.000
XLD C9 N7 C1 120.000 3.000
XLD HN7 N7 C1 120.000 3.000
XLD N7 C1 C6 120.000 3.000
XLD N7 C1 N2 120.000 3.000
XLD C6 C1 N2 120.000 3.000
XLD C1 C6 HC6 120.000 3.000
XLD C1 C6 C5 120.000 3.000
XLD HC6 C6 C5 120.000 3.000
XLD C6 C5 HC5 120.000 3.000
XLD C6 C5 C4 120.000 3.000
XLD HC5 C5 C4 120.000 3.000
XLD C5 C4 CL1 120.000 3.000
XLD C5 C4 C3 120.000 3.000
XLD CL1 C4 C3 120.000 3.000
XLD C4 C3 HC3 120.000 3.000
XLD C4 C3 N2 120.000 3.000
XLD HC3 C3 N2 120.000 3.000
XLD C3 N2 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
XLD CONST_1 CL3 C26 C25 C24 180.000 0.000 0
XLD var_1 C26 C25 C28 N29 -179.678 20.000 2
XLD var_2 C25 C28 N29 C31 90.001 20.000 1
XLD CONST_2 C28 N29 C32 O36 0.000 0.000 0
XLD CONST_3 N29 C32 N33 C34 180.000 0.000 0
XLD var_3 N29 C32 O36 C35 150.000 20.000 1
XLD var_4 C32 O36 C35 C34 30.000 20.000 1
XLD var_5 O36 C35 C34 N33 -30.000 20.000 3
XLD var_6 C35 C34 N33 C32 30.000 20.000 1
XLD var_7 C28 N29 C31 H311 -0.020 20.000 1
XLD CONST_4 C26 C25 C24 S23 0.000 0.000 0
XLD CONST_5 C25 C24 S23 C22 0.000 0.000 0
XLD CONST_6 CL3 C26 C22 C20 0.000 0.000 0
XLD CONST_7 C26 C22 S23 C24 0.000 0.000 0
XLD var_8 C26 C22 C20 N19 179.598 20.000 1
XLD CONST_8 C22 C20 N19 C12 180.000 0.000 0
XLD var_9 C20 N19 C12 C13 -60.476 20.000 1
XLD CONST_9 N19 C12 C13 C14 180.000 0.000 0
XLD var_10 C12 C13 O17 C18 179.684 20.000 1
XLD var_11 C13 O17 C18 H181 179.994 20.000 1
XLD CONST_10 C12 C13 C14 C15 0.000 0.000 0
XLD CONST_11 C13 C14 C15 C16 0.000 0.000 0
XLD CONST_12 C14 C15 C16 C11 0.000 0.000 0
XLD CONST_13 C15 C16 C11 C9 180.000 0.000 0
XLD CONST_14 C16 C11 C12 N19 180.000 0.000 0
XLD var_12 C16 C11 C9 N7 -0.025 20.000 1
XLD CONST_15 C11 C9 N7 C1 180.000 0.000 0
XLD var_13 C9 N7 C1 C6 -174.872 20.000 1
XLD CONST_16 N7 C1 N2 C3 180.000 0.000 0
XLD CONST_17 N7 C1 C6 C5 180.000 0.000 0
XLD CONST_18 C1 C6 C5 C4 0.000 0.000 0
XLD CONST_19 C6 C5 C4 C3 0.000 0.000 0
XLD CONST_20 C5 C4 C3 N2 0.000 0.000 0
XLD CONST_21 C4 C3 N2 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
XLD plan-1 C1 0.020
XLD plan-1 N2 0.020
XLD plan-1 C6 0.020
XLD plan-1 N7 0.020
XLD plan-1 C3 0.020
XLD plan-1 C4 0.020
XLD plan-1 C5 0.020
XLD plan-1 HC3 0.020
XLD plan-1 CL1 0.020
XLD plan-1 HC5 0.020
XLD plan-1 HC6 0.020
XLD plan-1 HN7 0.020
XLD plan-2 N7 0.020
XLD plan-2 C1 0.020
XLD plan-2 C9 0.020
XLD plan-2 HN7 0.020
XLD plan-3 C9 0.020
XLD plan-3 N7 0.020
XLD plan-3 O10 0.020
XLD plan-3 C11 0.020
XLD plan-3 HN7 0.020
XLD plan-4 C11 0.020
XLD plan-4 C9 0.020
XLD plan-4 C12 0.020
XLD plan-4 C16 0.020
XLD plan-4 C13 0.020
XLD plan-4 C14 0.020
XLD plan-4 C15 0.020
XLD plan-4 N19 0.020
XLD plan-4 O17 0.020
XLD plan-4 H141 0.020
XLD plan-4 CL2 0.020
XLD plan-4 H161 0.020
XLD plan-4 H191 0.020
XLD plan-5 N19 0.020
XLD plan-5 C12 0.020
XLD plan-5 C20 0.020
XLD plan-5 H191 0.020
XLD plan-6 C20 0.020
XLD plan-6 N19 0.020
XLD plan-6 O21 0.020
XLD plan-6 C22 0.020
XLD plan-6 H191 0.020
XLD plan-7 C22 0.020
XLD plan-7 C20 0.020
XLD plan-7 S23 0.020
XLD plan-7 C26 0.020
XLD plan-7 C24 0.020
XLD plan-7 C25 0.020
XLD plan-7 H241 0.020
XLD plan-7 C28 0.020
XLD plan-7 CL3 0.020
XLD plan-8 N29 0.020
XLD plan-8 C28 0.020
XLD plan-8 C31 0.020
XLD plan-8 C32 0.020
XLD plan-9 C32 0.020
XLD plan-9 N29 0.020
XLD plan-9 N33 0.020
XLD plan-9 O36 0.020
XLD plan-10 N33 0.020
XLD plan-10 C32 0.020
XLD plan-10 C34 0.020
# ------------------------------------------------------
|
