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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
C2D C2D '6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHI' non-polymer 62 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2D
#
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
C2D CL3 CL CL 0.000 0.000 0.000 0.000
C2D C17 C CH1 0.000 -1.690 0.504 -0.342
C2D H117 H H 0.000 -1.678 1.438 -0.922
C2D C19 C CH2 0.000 -2.384 -0.587 -1.161
C2D H19 H H 0.000 -1.663 -0.971 -1.886
C2D H191 H H 0.000 -3.221 -0.128 -1.690
C2D N21 N N 0.000 -2.874 -1.687 -0.327
C2D C22 C C 0.000 -3.466 -1.336 0.773
C2D N23 N NH1 0.000 -4.013 -2.253 1.635
C2D H23 H H 0.000 -4.471 -1.938 2.479
C2D C24 C CH2 0.000 -3.940 -3.654 1.345
C2D H241 H H 0.000 -2.885 -3.929 1.278
C2D H242 H H 0.000 -4.421 -3.823 0.379
C2D C25 C CH2 0.000 -4.621 -4.505 2.410
C2D H251 H H 0.000 -4.118 -4.315 3.360
C2D H252 H H 0.000 -4.492 -5.553 2.133
C2D C27 C CH1 0.000 -6.110 -4.194 2.550
C2D H227 H H 0.000 -6.227 -3.136 2.826
C2D N29 N NH1 0.000 -6.773 -4.421 1.260
C2D HN1 H H 0.000 -6.299 -4.744 0.428
C2D C31 C CH2 0.000 -8.203 -4.123 1.326
C2D H31 H H 0.000 -8.642 -4.319 0.345
C2D H311 H H 0.000 -8.325 -3.067 1.574
C2D C30 C CH2 0.000 -8.904 -4.979 2.379
C2D H30 H H 0.000 -8.854 -6.024 2.066
C2D H301 H H 0.000 -9.949 -4.668 2.439
C2D C28 C CH2 0.000 -8.246 -4.823 3.745
C2D H28 H H 0.000 -8.686 -5.546 4.434
C2D H281 H H 0.000 -8.430 -3.812 4.113
C2D C26 C CH2 0.000 -6.742 -5.063 3.646
C2D H261 H H 0.000 -6.574 -6.118 3.417
C2D H26 H H 0.000 -6.289 -4.824 4.609
C2D C20 C CH1 0.000 -3.595 0.131 1.172
C2D H220 H H 0.000 -3.824 0.172 2.246
C2D O1 O OH1 0.000 -4.680 0.716 0.470
C2D H1 H H 0.000 -5.510 0.358 0.809
C2D N18 N NT 0.000 -2.294 0.760 0.963
C2D C16 C CH2 0.000 -2.287 2.174 1.323
C2D H161 H H 0.000 -2.978 2.696 0.658
C2D H162 H H 0.000 -1.277 2.557 1.170
C2D C15 C CH2 0.000 -2.703 2.400 2.767
C2D H151 H H 0.000 -1.998 1.870 3.411
C2D H152 H H 0.000 -3.703 1.982 2.903
C2D N14 N NH1 0.000 -2.715 3.795 3.112
C2D H14 H H 0.000 -2.489 4.541 2.469
C2D C13 C CH2 0.000 -3.095 4.002 4.511
C2D H131 H H 0.000 -2.393 3.451 5.140
C2D H132 H H 0.000 -4.101 3.602 4.653
C2D C12 C CR5 0.000 -3.074 5.455 4.889
C2D C11 C CR15 0.000 -1.960 6.066 5.388
C2D H11 H H 0.000 -1.012 5.568 5.553
C2D S10 S S2 0.000 -2.249 7.713 5.721
C2D C7 C CR56 0.000 -3.886 7.610 5.190
C2D C5 C CR16 0.000 -4.838 8.648 5.163
C2D H5 H H 0.000 -4.576 9.644 5.498
C2D C9 C CR56 0.000 -4.202 6.317 4.762
C2D C8 C CR16 0.000 -5.516 6.069 4.295
C2D H8 H H 0.000 -5.789 5.077 3.958
C2D C6 C CR6 0.000 -6.462 7.097 4.265
C2D CL2 CL CL 0.000 -8.055 6.777 3.696
C2D C4 C CR16 0.000 -6.124 8.372 4.696
C2D H4 H H 0.000 -6.866 9.161 4.670
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
C2D CL3 n/a C17 START
C2D C17 CL3 C19 .
C2D H117 C17 . .
C2D C19 C17 N21 .
C2D H19 C19 . .
C2D H191 C19 . .
C2D N21 C19 C22 .
C2D C22 N21 C20 .
C2D N23 C22 C24 .
C2D H23 N23 . .
C2D C24 N23 C25 .
C2D H241 C24 . .
C2D H242 C24 . .
C2D C25 C24 C27 .
C2D H251 C25 . .
C2D H252 C25 . .
C2D C27 C25 N29 .
C2D H227 C27 . .
C2D N29 C27 C31 .
C2D HN1 N29 . .
C2D C31 N29 C30 .
C2D H31 C31 . .
C2D H311 C31 . .
C2D C30 C31 C28 .
C2D H30 C30 . .
C2D H301 C30 . .
C2D C28 C30 C26 .
C2D H28 C28 . .
C2D H281 C28 . .
C2D C26 C28 H26 .
C2D H261 C26 . .
C2D H26 C26 . .
C2D C20 C22 N18 .
C2D H220 C20 . .
C2D O1 C20 H1 .
C2D H1 O1 . .
C2D N18 C20 C16 .
C2D C16 N18 C15 .
C2D H161 C16 . .
C2D H162 C16 . .
C2D C15 C16 N14 .
C2D H151 C15 . .
C2D H152 C15 . .
C2D N14 C15 C13 .
C2D H14 N14 . .
C2D C13 N14 C12 .
C2D H131 C13 . .
C2D H132 C13 . .
C2D C12 C13 C9 .
C2D C11 C12 S10 .
C2D H11 C11 . .
C2D S10 C11 C7 .
C2D C7 S10 C5 .
C2D C5 C7 H5 .
C2D H5 C5 . .
C2D C9 C12 C8 .
C2D C8 C9 C6 .
C2D H8 C8 . .
C2D C6 C8 C4 .
C2D CL2 C6 . .
C2D C4 C6 H4 .
C2D H4 C4 . END
C2D C4 C5 . ADD
C2D C7 C9 . ADD
C2D C17 N18 . ADD
C2D C26 C27 . 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
C2D O1 C20 single 1.432 0.020
C2D H1 O1 single 0.967 0.020
C2D CL2 C6 single 1.795 0.020
C2D C17 CL3 single 1.790 0.020
C2D C4 C5 single 1.390 0.020
C2D C4 C6 double 1.390 0.020
C2D H4 C4 single 1.083 0.020
C2D C5 C7 double 1.390 0.020
C2D H5 C5 single 1.083 0.020
C2D C6 C8 single 1.390 0.020
C2D C7 C9 single 1.490 0.020
C2D C7 S10 single 1.695 0.020
C2D C8 C9 double 1.390 0.020
C2D H8 C8 single 1.083 0.020
C2D C9 C12 single 1.490 0.020
C2D S10 C11 single 1.745 0.020
C2D C11 C12 double 1.387 0.020
C2D H11 C11 single 1.083 0.020
C2D C12 C13 single 1.510 0.020
C2D C13 N14 single 1.450 0.020
C2D H131 C13 single 1.092 0.020
C2D H132 C13 single 1.092 0.020
C2D N14 C15 single 1.450 0.020
C2D H14 N14 single 1.010 0.020
C2D C15 C16 single 1.524 0.020
C2D H151 C15 single 1.092 0.020
C2D H152 C15 single 1.092 0.020
C2D C16 N18 single 1.469 0.020
C2D H161 C16 single 1.092 0.020
C2D H162 C16 single 1.092 0.020
C2D C17 N18 single 1.469 0.020
C2D C19 C17 single 1.524 0.020
C2D H117 C17 single 1.099 0.020
C2D N18 C20 single 1.469 0.020
C2D N21 C19 single 1.455 0.020
C2D H19 C19 single 1.092 0.020
C2D H191 C19 single 1.092 0.020
C2D C20 C22 single 1.500 0.020
C2D H220 C20 single 1.099 0.020
C2D C22 N21 double 1.260 0.020
C2D N23 C22 single 1.330 0.020
C2D C24 N23 single 1.450 0.020
C2D H23 N23 single 1.010 0.020
C2D C25 C24 single 1.524 0.020
C2D H241 C24 single 1.092 0.020
C2D H242 C24 single 1.092 0.020
C2D C27 C25 single 1.524 0.020
C2D H251 C25 single 1.092 0.020
C2D H252 C25 single 1.092 0.020
C2D C26 C27 single 1.524 0.020
C2D C26 C28 single 1.524 0.020
C2D H26 C26 single 1.092 0.020
C2D H261 C26 single 1.092 0.020
C2D N29 C27 single 1.450 0.020
C2D H227 C27 single 1.099 0.020
C2D C28 C30 single 1.524 0.020
C2D H28 C28 single 1.092 0.020
C2D H281 C28 single 1.092 0.020
C2D C31 N29 single 1.450 0.020
C2D C30 C31 single 1.524 0.020
C2D H30 C30 single 1.092 0.020
C2D H301 C30 single 1.092 0.020
C2D H31 C31 single 1.092 0.020
C2D H311 C31 single 1.092 0.020
C2D HN1 N29 single 1.010 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
C2D CL3 C17 H117 109.470 3.000
C2D CL3 C17 C19 109.500 3.000
C2D CL3 C17 N18 109.500 3.000
C2D H117 C17 C19 108.340 3.000
C2D H117 C17 N18 109.500 3.000
C2D C19 C17 N18 109.500 3.000
C2D C17 C19 H19 109.470 3.000
C2D C17 C19 H191 109.470 3.000
C2D C17 C19 N21 105.000 3.000
C2D H19 C19 H191 107.900 3.000
C2D H19 C19 N21 109.470 3.000
C2D H191 C19 N21 109.470 3.000
C2D C19 N21 C22 127.000 3.000
C2D N21 C22 N23 120.000 3.000
C2D N21 C22 C20 116.500 3.000
C2D N23 C22 C20 116.500 3.000
C2D C22 N23 H23 120.000 3.000
C2D C22 N23 C24 121.500 3.000
C2D H23 N23 C24 118.500 3.000
C2D N23 C24 H241 109.470 3.000
C2D N23 C24 H242 109.470 3.000
C2D N23 C24 C25 112.000 3.000
C2D H241 C24 H242 107.900 3.000
C2D H241 C24 C25 109.470 3.000
C2D H242 C24 C25 109.470 3.000
C2D C24 C25 H251 109.470 3.000
C2D C24 C25 H252 109.470 3.000
C2D C24 C25 C27 111.000 3.000
C2D H251 C25 H252 107.900 3.000
C2D H251 C25 C27 109.470 3.000
C2D H252 C25 C27 109.470 3.000
C2D C25 C27 H227 108.340 3.000
C2D C25 C27 N29 110.000 3.000
C2D C25 C27 C26 109.470 3.000
C2D H227 C27 N29 108.550 3.000
C2D H227 C27 C26 108.340 3.000
C2D N29 C27 C26 110.000 3.000
C2D C27 N29 HN1 118.500 3.000
C2D C27 N29 C31 120.000 3.000
C2D HN1 N29 C31 118.500 3.000
C2D N29 C31 H31 109.470 3.000
C2D N29 C31 H311 109.470 3.000
C2D N29 C31 C30 112.000 3.000
C2D H31 C31 H311 107.900 3.000
C2D H31 C31 C30 109.470 3.000
C2D H311 C31 C30 109.470 3.000
C2D C31 C30 H30 109.470 3.000
C2D C31 C30 H301 109.470 3.000
C2D C31 C30 C28 111.000 3.000
C2D H30 C30 H301 107.900 3.000
C2D H30 C30 C28 109.470 3.000
C2D H301 C30 C28 109.470 3.000
C2D C30 C28 H28 109.470 3.000
C2D C30 C28 H281 109.470 3.000
C2D C30 C28 C26 111.000 3.000
C2D H28 C28 H281 107.900 3.000
C2D H28 C28 C26 109.470 3.000
C2D H281 C28 C26 109.470 3.000
C2D C28 C26 H261 109.470 3.000
C2D C28 C26 H26 109.470 3.000
C2D C28 C26 C27 111.000 3.000
C2D H261 C26 H26 107.900 3.000
C2D H261 C26 C27 109.470 3.000
C2D H26 C26 C27 109.470 3.000
C2D C22 C20 H220 108.810 3.000
C2D C22 C20 O1 109.470 3.000
C2D C22 C20 N18 109.500 3.000
C2D H220 C20 O1 109.470 3.000
C2D H220 C20 N18 109.500 3.000
C2D O1 C20 N18 109.500 3.000
C2D C20 O1 H1 109.470 3.000
C2D C20 N18 C16 109.470 3.000
C2D C20 N18 C17 109.500 3.000
C2D C16 N18 C17 109.470 3.000
C2D N18 C16 H161 109.470 3.000
C2D N18 C16 H162 109.470 3.000
C2D N18 C16 C15 109.470 3.000
C2D H161 C16 H162 107.900 3.000
C2D H161 C16 C15 109.470 3.000
C2D H162 C16 C15 109.470 3.000
C2D C16 C15 H151 109.470 3.000
C2D C16 C15 H152 109.470 3.000
C2D C16 C15 N14 112.000 3.000
C2D H151 C15 H152 107.900 3.000
C2D H151 C15 N14 109.470 3.000
C2D H152 C15 N14 109.470 3.000
C2D C15 N14 H14 118.500 3.000
C2D C15 N14 C13 120.000 3.000
C2D H14 N14 C13 118.500 3.000
C2D N14 C13 H131 109.470 3.000
C2D N14 C13 H132 109.470 3.000
C2D N14 C13 C12 109.500 3.000
C2D H131 C13 H132 107.900 3.000
C2D H131 C13 C12 109.470 3.000
C2D H132 C13 C12 109.470 3.000
C2D C13 C12 C11 126.000 3.000
C2D C13 C12 C9 126.000 3.000
C2D C11 C12 C9 108.000 3.000
C2D C12 C11 H11 126.000 3.000
C2D C12 C11 S10 108.000 3.000
C2D H11 C11 S10 108.000 3.000
C2D C11 S10 C7 92.504 3.000
C2D S10 C7 C5 120.000 3.000
C2D S10 C7 C9 120.000 3.000
C2D C5 C7 C9 120.000 3.000
C2D C7 C5 H5 120.000 3.000
C2D C7 C5 C4 120.000 3.000
C2D H5 C5 C4 120.000 3.000
C2D C12 C9 C8 126.000 3.000
C2D C12 C9 C7 108.000 3.000
C2D C8 C9 C7 120.000 3.000
C2D C9 C8 H8 120.000 3.000
C2D C9 C8 C6 120.000 3.000
C2D H8 C8 C6 120.000 3.000
C2D C8 C6 CL2 120.000 3.000
C2D C8 C6 C4 120.000 3.000
C2D CL2 C6 C4 120.000 3.000
C2D C6 C4 H4 120.000 3.000
C2D C6 C4 C5 120.000 3.000
C2D H4 C4 C5 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
C2D var_1 CL3 C17 N18 C20 -120.000 20.000 1
C2D var_2 CL3 C17 C19 N21 90.000 20.000 3
C2D var_3 C17 C19 N21 C22 30.000 20.000 1
C2D CONST_1 C19 N21 C22 C20 0.000 0.000 0
C2D CONST_2 N21 C22 N23 C24 0.000 0.000 0
C2D var_4 C22 N23 C24 C25 -179.166 20.000 3
C2D var_5 N23 C24 C25 C27 60.873 20.000 3
C2D var_6 C24 C25 C27 N29 58.703 20.000 3
C2D var_7 C25 C27 N29 C31 180.000 20.000 3
C2D var_8 C27 N29 C31 C30 -60.000 20.000 3
C2D var_9 N29 C31 C30 C28 60.000 20.000 3
C2D var_10 C31 C30 C28 C26 -60.000 20.000 3
C2D var_11 C30 C28 C26 C27 60.000 20.000 3
C2D var_12 C28 C26 C27 C25 180.000 20.000 3
C2D var_13 N21 C22 C20 N18 -60.000 20.000 3
C2D var_14 C22 C20 O1 H1 70.234 20.000 1
C2D var_15 C22 C20 N18 C16 180.000 20.000 1
C2D var_16 C20 N18 C16 C15 57.292 20.000 1
C2D var_17 N18 C16 C15 N14 -179.105 20.000 3
C2D var_18 C16 C15 N14 C13 -179.060 20.000 3
C2D var_19 C15 N14 C13 C12 178.485 20.000 3
C2D var_20 N14 C13 C12 C9 89.973 20.000 2
C2D CONST_3 C13 C12 C11 S10 180.000 0.000 0
C2D CONST_4 C12 C11 S10 C7 0.000 0.000 0
C2D CONST_5 C11 S10 C7 C5 180.000 0.000 0
C2D CONST_6 S10 C7 C9 C12 0.000 0.000 0
C2D CONST_7 S10 C7 C5 C4 180.000 0.000 0
C2D CONST_8 C13 C12 C9 C8 0.000 0.000 0
C2D CONST_9 C12 C9 C8 C6 180.000 0.000 0
C2D CONST_10 C9 C8 C6 C4 0.000 0.000 0
C2D CONST_11 C8 C6 C4 C5 0.000 0.000 0
C2D CONST_12 C6 C4 C5 C7 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
C2D chir_01 C17 CL3 N18 C19 positiv
C2D chir_02 N18 C16 C17 C20 positiv
C2D chir_03 C20 O1 N18 C22 positiv
C2D chir_04 C27 C25 C26 N29 positiv
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
C2D plan-1 C4 0.020
C2D plan-1 C5 0.020
C2D plan-1 C6 0.020
C2D plan-1 H4 0.020
C2D plan-1 C8 0.020
C2D plan-1 C7 0.020
C2D plan-1 H5 0.020
C2D plan-1 CL2 0.020
C2D plan-1 C9 0.020
C2D plan-1 S10 0.020
C2D plan-1 C11 0.020
C2D plan-1 C12 0.020
C2D plan-1 H8 0.020
C2D plan-1 H11 0.020
C2D plan-1 C13 0.020
C2D plan-2 N14 0.020
C2D plan-2 C13 0.020
C2D plan-2 C15 0.020
C2D plan-2 H14 0.020
C2D plan-3 N21 0.020
C2D plan-3 C19 0.020
C2D plan-3 C22 0.020
C2D plan-4 C22 0.020
C2D plan-4 C20 0.020
C2D plan-4 N21 0.020
C2D plan-4 N23 0.020
C2D plan-4 H23 0.020
C2D plan-5 N23 0.020
C2D plan-5 C22 0.020
C2D plan-5 C24 0.020
C2D plan-5 H23 0.020
C2D plan-6 N29 0.020
C2D plan-6 C27 0.020
C2D plan-6 C31 0.020
C2D plan-6 HN1 0.020
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