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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
CP4 CP4 'BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-' non-polymer 58 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP4
#
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
CP4 CL33 CL CL 0.000 0.000 0.000 0.000
CP4 C32 C CR6 0.000 -1.660 0.492 0.130
CP4 C31 C CR16 0.000 -2.101 1.614 -0.560
CP4 H31 H H 0.000 -1.406 2.174 -1.174
CP4 C29 C CR16 0.000 -3.413 2.021 -0.471
CP4 H29 H H 0.000 -3.748 2.897 -1.012
CP4 C27 C CR56 0.000 -4.309 1.304 0.317
CP4 N25 N NR15 0.000 -5.646 1.458 0.599
CP4 H25 H H 0.000 -6.260 2.211 0.229
CP4 C30 C CR16 0.000 -2.519 -0.228 0.909
CP4 H30 H H 0.000 -2.167 -1.102 1.442
CP4 C28 C CR56 0.000 -3.859 0.168 1.015
CP4 C26 C CR15 0.000 -4.971 -0.347 1.725
CP4 H26 H H 0.000 -4.970 -1.218 2.369
CP4 C23 C CR5 0.000 -6.040 0.447 1.454
CP4 C22 C C 0.000 -7.396 0.263 1.989
CP4 O24 O O 0.000 -7.635 -0.666 2.738
CP4 N21 N NH1 0.000 -8.377 1.122 1.650
CP4 H21 H H 0.000 -8.180 1.893 1.028
CP4 C20 C CH2 0.000 -9.729 0.940 2.184
CP4 H201 H H 0.000 -9.699 0.988 3.274
CP4 H202 H H 0.000 -10.113 -0.035 1.874
CP4 C19 C CH2 0.000 -10.643 2.043 1.648
CP4 H191 H H 0.000 -10.259 3.017 1.959
CP4 H192 H H 0.000 -11.650 1.907 2.046
CP4 O18 O O2 0.000 -10.681 1.979 0.221
CP4 C17 C CH2 0.000 -11.546 3.028 -0.217
CP4 H171 H H 0.000 -11.151 3.989 0.119
CP4 H172 H H 0.000 -12.542 2.878 0.204
CP4 C16 C CH2 0.000 -11.630 3.016 -1.744
CP4 H161 H H 0.000 -10.633 3.166 -2.164
CP4 H162 H H 0.000 -12.289 3.819 -2.078
CP4 O15 O O2 0.000 -12.149 1.758 -2.182
CP4 C14 C CH2 0.000 -12.204 1.807 -3.609
CP4 H141 H H 0.000 -11.200 1.973 -4.006
CP4 H142 H H 0.000 -12.856 2.626 -3.919
CP4 C13 C CH2 0.000 -12.754 0.484 -4.144
CP4 H131 H H 0.000 -12.099 -0.333 -3.834
CP4 H132 H H 0.000 -12.795 0.522 -5.234
CP4 N11 N NH1 0.000 -14.100 0.263 -3.610
CP4 H11 H H 0.000 -14.514 0.943 -2.989
CP4 C9 C C 0.000 -14.785 -0.847 -3.949
CP4 O12 O O 0.000 -14.285 -1.665 -4.697
CP4 C6 C CR5 0.000 -16.136 -1.069 -3.414
CP4 C2 C CR15 0.000 -16.923 -2.144 -3.681
CP4 H2 H H 0.000 -16.666 -2.981 -4.319
CP4 N4 N NR15 0.000 -16.810 -0.217 -2.559
CP4 HN4 H H 0.000 -16.444 0.683 -2.189
CP4 C1 C CR56 0.000 -18.042 -0.756 -2.278
CP4 C5 C CR16 0.000 -19.109 -0.332 -1.491
CP4 H5 H H 0.000 -19.047 0.604 -0.950
CP4 C8 C CR16 0.000 -20.244 -1.107 -1.401
CP4 H8 H H 0.000 -21.072 -0.776 -0.787
CP4 C7 C CR6 0.000 -20.337 -2.309 -2.090
CP4 CL10 CL CL 0.000 -21.779 -3.267 -1.960
CP4 C3 C CR16 0.000 -19.301 -2.749 -2.864
CP4 H3 H H 0.000 -19.378 -3.692 -3.391
CP4 C0 C CR56 0.000 -18.138 -1.976 -2.975
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
CP4 CL33 n/a C32 START
CP4 C32 CL33 C30 .
CP4 C31 C32 C29 .
CP4 H31 C31 . .
CP4 C29 C31 C27 .
CP4 H29 C29 . .
CP4 C27 C29 N25 .
CP4 N25 C27 H25 .
CP4 H25 N25 . .
CP4 C30 C32 C28 .
CP4 H30 C30 . .
CP4 C28 C30 C26 .
CP4 C26 C28 C23 .
CP4 H26 C26 . .
CP4 C23 C26 C22 .
CP4 C22 C23 N21 .
CP4 O24 C22 . .
CP4 N21 C22 C20 .
CP4 H21 N21 . .
CP4 C20 N21 C19 .
CP4 H201 C20 . .
CP4 H202 C20 . .
CP4 C19 C20 O18 .
CP4 H191 C19 . .
CP4 H192 C19 . .
CP4 O18 C19 C17 .
CP4 C17 O18 C16 .
CP4 H171 C17 . .
CP4 H172 C17 . .
CP4 C16 C17 O15 .
CP4 H161 C16 . .
CP4 H162 C16 . .
CP4 O15 C16 C14 .
CP4 C14 O15 C13 .
CP4 H141 C14 . .
CP4 H142 C14 . .
CP4 C13 C14 N11 .
CP4 H131 C13 . .
CP4 H132 C13 . .
CP4 N11 C13 C9 .
CP4 H11 N11 . .
CP4 C9 N11 C6 .
CP4 O12 C9 . .
CP4 C6 C9 N4 .
CP4 C2 C6 H2 .
CP4 H2 C2 . .
CP4 N4 C6 C1 .
CP4 HN4 N4 . .
CP4 C1 N4 C5 .
CP4 C5 C1 C8 .
CP4 H5 C5 . .
CP4 C8 C5 C7 .
CP4 H8 C8 . .
CP4 C7 C8 C3 .
CP4 CL10 C7 . .
CP4 C3 C7 C0 .
CP4 H3 C3 . .
CP4 C0 C3 . END
CP4 C0 C1 . ADD
CP4 C0 C2 . ADD
CP4 C23 N25 . ADD
CP4 C27 C28 . 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
CP4 C0 C1 double 1.490 0.020
CP4 C0 C2 single 1.440 0.020
CP4 C0 C3 single 1.390 0.020
CP4 C1 N4 single 1.340 0.020
CP4 C5 C1 single 1.390 0.020
CP4 C2 C6 double 1.387 0.020
CP4 H2 C2 single 1.083 0.020
CP4 C3 C7 double 1.390 0.020
CP4 H3 C3 single 1.083 0.020
CP4 N4 C6 single 1.340 0.020
CP4 HN4 N4 single 1.040 0.020
CP4 C8 C5 double 1.390 0.020
CP4 H5 C5 single 1.083 0.020
CP4 C6 C9 single 1.490 0.020
CP4 C7 C8 single 1.390 0.020
CP4 CL10 C7 single 1.795 0.020
CP4 H8 C8 single 1.083 0.020
CP4 C9 N11 single 1.330 0.020
CP4 O12 C9 double 1.220 0.020
CP4 N11 C13 single 1.450 0.020
CP4 H11 N11 single 1.010 0.020
CP4 C13 C14 single 1.524 0.020
CP4 H131 C13 single 1.092 0.020
CP4 H132 C13 single 1.092 0.020
CP4 C14 O15 single 1.426 0.020
CP4 H141 C14 single 1.092 0.020
CP4 H142 C14 single 1.092 0.020
CP4 O15 C16 single 1.426 0.020
CP4 C16 C17 single 1.524 0.020
CP4 H161 C16 single 1.092 0.020
CP4 H162 C16 single 1.092 0.020
CP4 C17 O18 single 1.426 0.020
CP4 H171 C17 single 1.092 0.020
CP4 H172 C17 single 1.092 0.020
CP4 O18 C19 single 1.426 0.020
CP4 C19 C20 single 1.524 0.020
CP4 H191 C19 single 1.092 0.020
CP4 H192 C19 single 1.092 0.020
CP4 C20 N21 single 1.450 0.020
CP4 H201 C20 single 1.092 0.020
CP4 H202 C20 single 1.092 0.020
CP4 N21 C22 single 1.330 0.020
CP4 H21 N21 single 1.010 0.020
CP4 C22 C23 single 1.490 0.020
CP4 O24 C22 double 1.220 0.020
CP4 C23 N25 single 1.340 0.020
CP4 C23 C26 double 1.387 0.020
CP4 N25 C27 single 1.340 0.020
CP4 H25 N25 single 1.040 0.020
CP4 C26 C28 single 1.440 0.020
CP4 H26 C26 single 1.083 0.020
CP4 C27 C28 double 1.490 0.020
CP4 C27 C29 single 1.390 0.020
CP4 C28 C30 single 1.390 0.020
CP4 C29 C31 double 1.390 0.020
CP4 H29 C29 single 1.083 0.020
CP4 C30 C32 double 1.390 0.020
CP4 H30 C30 single 1.083 0.020
CP4 C31 C32 single 1.390 0.020
CP4 H31 C31 single 1.083 0.020
CP4 C32 CL33 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
CP4 CL33 C32 C31 120.000 3.000
CP4 CL33 C32 C30 120.000 3.000
CP4 C31 C32 C30 120.000 3.000
CP4 C32 C31 H31 120.000 3.000
CP4 C32 C31 C29 120.000 3.000
CP4 H31 C31 C29 120.000 3.000
CP4 C31 C29 H29 120.000 3.000
CP4 C31 C29 C27 120.000 3.000
CP4 H29 C29 C27 120.000 3.000
CP4 C29 C27 N25 132.000 3.000
CP4 C29 C27 C28 120.000 3.000
CP4 N25 C27 C28 108.000 3.000
CP4 C27 N25 H25 126.000 3.000
CP4 C27 N25 C23 108.000 3.000
CP4 H25 N25 C23 126.000 3.000
CP4 C32 C30 H30 120.000 3.000
CP4 C32 C30 C28 120.000 3.000
CP4 H30 C30 C28 120.000 3.000
CP4 C30 C28 C26 126.000 3.000
CP4 C30 C28 C27 120.000 3.000
CP4 C26 C28 C27 120.000 3.000
CP4 C28 C26 H26 108.000 3.000
CP4 C28 C26 C23 108.000 3.000
CP4 H26 C26 C23 126.000 3.000
CP4 C26 C23 C22 126.000 3.000
CP4 C26 C23 N25 108.000 3.000
CP4 C22 C23 N25 126.000 3.000
CP4 C23 C22 O24 120.500 3.000
CP4 C23 C22 N21 120.000 3.000
CP4 O24 C22 N21 123.000 3.000
CP4 C22 N21 H21 120.000 3.000
CP4 C22 N21 C20 121.500 3.000
CP4 H21 N21 C20 118.500 3.000
CP4 N21 C20 H201 109.470 3.000
CP4 N21 C20 H202 109.470 3.000
CP4 N21 C20 C19 112.000 3.000
CP4 H201 C20 H202 107.900 3.000
CP4 H201 C20 C19 109.470 3.000
CP4 H202 C20 C19 109.470 3.000
CP4 C20 C19 H191 109.470 3.000
CP4 C20 C19 H192 109.470 3.000
CP4 C20 C19 O18 109.470 3.000
CP4 H191 C19 H192 107.900 3.000
CP4 H191 C19 O18 109.470 3.000
CP4 H192 C19 O18 109.470 3.000
CP4 C19 O18 C17 111.800 3.000
CP4 O18 C17 H171 109.470 3.000
CP4 O18 C17 H172 109.470 3.000
CP4 O18 C17 C16 109.470 3.000
CP4 H171 C17 H172 107.900 3.000
CP4 H171 C17 C16 109.470 3.000
CP4 H172 C17 C16 109.470 3.000
CP4 C17 C16 H161 109.470 3.000
CP4 C17 C16 H162 109.470 3.000
CP4 C17 C16 O15 109.470 3.000
CP4 H161 C16 H162 107.900 3.000
CP4 H161 C16 O15 109.470 3.000
CP4 H162 C16 O15 109.470 3.000
CP4 C16 O15 C14 111.800 3.000
CP4 O15 C14 H141 109.470 3.000
CP4 O15 C14 H142 109.470 3.000
CP4 O15 C14 C13 109.470 3.000
CP4 H141 C14 H142 107.900 3.000
CP4 H141 C14 C13 109.470 3.000
CP4 H142 C14 C13 109.470 3.000
CP4 C14 C13 H131 109.470 3.000
CP4 C14 C13 H132 109.470 3.000
CP4 C14 C13 N11 112.000 3.000
CP4 H131 C13 H132 107.900 3.000
CP4 H131 C13 N11 109.470 3.000
CP4 H132 C13 N11 109.470 3.000
CP4 C13 N11 H11 118.500 3.000
CP4 C13 N11 C9 121.500 3.000
CP4 H11 N11 C9 120.000 3.000
CP4 N11 C9 O12 123.000 3.000
CP4 N11 C9 C6 120.000 3.000
CP4 O12 C9 C6 120.500 3.000
CP4 C9 C6 C2 126.000 3.000
CP4 C9 C6 N4 126.000 3.000
CP4 C2 C6 N4 108.000 3.000
CP4 C6 C2 H2 126.000 3.000
CP4 C6 C2 C0 108.000 3.000
CP4 H2 C2 C0 108.000 3.000
CP4 C6 N4 HN4 126.000 3.000
CP4 C6 N4 C1 108.000 3.000
CP4 HN4 N4 C1 126.000 3.000
CP4 N4 C1 C5 132.000 3.000
CP4 N4 C1 C0 108.000 3.000
CP4 C5 C1 C0 120.000 3.000
CP4 C1 C5 H5 120.000 3.000
CP4 C1 C5 C8 120.000 3.000
CP4 H5 C5 C8 120.000 3.000
CP4 C5 C8 H8 120.000 3.000
CP4 C5 C8 C7 120.000 3.000
CP4 H8 C8 C7 120.000 3.000
CP4 C8 C7 CL10 120.000 3.000
CP4 C8 C7 C3 120.000 3.000
CP4 CL10 C7 C3 120.000 3.000
CP4 C7 C3 H3 120.000 3.000
CP4 C7 C3 C0 120.000 3.000
CP4 H3 C3 C0 120.000 3.000
CP4 C3 C0 C1 120.000 3.000
CP4 C3 C0 C2 126.000 3.000
CP4 C1 C0 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
CP4 CONST_1 CL33 C32 C31 C29 180.000 0.000 0
CP4 CONST_2 C32 C31 C29 C27 0.000 0.000 0
CP4 CONST_3 C31 C29 C27 N25 180.000 0.000 0
CP4 CONST_4 C29 C27 C28 C30 0.000 0.000 0
CP4 CONST_5 C29 C27 N25 C23 180.000 0.000 0
CP4 CONST_6 CL33 C32 C30 C28 180.000 0.000 0
CP4 CONST_7 C32 C30 C28 C26 180.000 0.000 0
CP4 CONST_8 C30 C28 C26 C23 180.000 0.000 0
CP4 CONST_9 C28 C26 C23 C22 180.000 0.000 0
CP4 CONST_10 C26 C23 N25 C27 0.000 0.000 0
CP4 var_1 C26 C23 C22 N21 179.755 20.000 1
CP4 CONST_11 C23 C22 N21 C20 180.000 0.000 0
CP4 var_2 C22 N21 C20 C19 179.967 20.000 3
CP4 var_3 N21 C20 C19 O18 59.977 20.000 3
CP4 var_4 C20 C19 O18 C17 179.981 20.000 1
CP4 var_5 C19 O18 C17 C16 179.957 20.000 1
CP4 var_6 O18 C17 C16 O15 60.069 20.000 3
CP4 var_7 C17 C16 O15 C14 179.979 20.000 1
CP4 var_8 C16 O15 C14 C13 -179.988 20.000 1
CP4 var_9 O15 C14 C13 N11 59.965 20.000 3
CP4 var_10 C14 C13 N11 C9 179.965 20.000 3
CP4 CONST_12 C13 N11 C9 C6 180.000 0.000 0
CP4 var_11 N11 C9 C6 N4 0.028 20.000 1
CP4 CONST_13 C9 C6 C2 C0 180.000 0.000 0
CP4 CONST_14 C9 C6 N4 C1 180.000 0.000 0
CP4 CONST_15 C6 N4 C1 C5 180.000 0.000 0
CP4 CONST_16 N4 C1 C5 C8 180.000 0.000 0
CP4 CONST_17 C1 C5 C8 C7 0.000 0.000 0
CP4 CONST_18 C5 C8 C7 C3 0.000 0.000 0
CP4 CONST_19 C8 C7 C3 C0 0.000 0.000 0
CP4 CONST_20 C7 C3 C0 C1 0.000 0.000 0
CP4 CONST_21 C3 C0 C1 N4 180.000 0.000 0
CP4 CONST_22 C3 C0 C2 C6 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
CP4 plan-1 C0 0.020
CP4 plan-1 C1 0.020
CP4 plan-1 C2 0.020
CP4 plan-1 C3 0.020
CP4 plan-1 C5 0.020
CP4 plan-1 C7 0.020
CP4 plan-1 C8 0.020
CP4 plan-1 N4 0.020
CP4 plan-1 C6 0.020
CP4 plan-1 H2 0.020
CP4 plan-1 H3 0.020
CP4 plan-1 HN4 0.020
CP4 plan-1 H5 0.020
CP4 plan-1 C9 0.020
CP4 plan-1 CL10 0.020
CP4 plan-1 H8 0.020
CP4 plan-2 C9 0.020
CP4 plan-2 C6 0.020
CP4 plan-2 N11 0.020
CP4 plan-2 O12 0.020
CP4 plan-2 H11 0.020
CP4 plan-3 N11 0.020
CP4 plan-3 C9 0.020
CP4 plan-3 C13 0.020
CP4 plan-3 H11 0.020
CP4 plan-4 N21 0.020
CP4 plan-4 C20 0.020
CP4 plan-4 C22 0.020
CP4 plan-4 H21 0.020
CP4 plan-5 C22 0.020
CP4 plan-5 N21 0.020
CP4 plan-5 C23 0.020
CP4 plan-5 O24 0.020
CP4 plan-5 H21 0.020
CP4 plan-6 C23 0.020
CP4 plan-6 C22 0.020
CP4 plan-6 N25 0.020
CP4 plan-6 C26 0.020
CP4 plan-6 C27 0.020
CP4 plan-6 H25 0.020
CP4 plan-6 C28 0.020
CP4 plan-6 H26 0.020
CP4 plan-6 C29 0.020
CP4 plan-6 C30 0.020
CP4 plan-6 C31 0.020
CP4 plan-6 C32 0.020
CP4 plan-6 H29 0.020
CP4 plan-6 H30 0.020
CP4 plan-6 H31 0.020
CP4 plan-6 CL33 0.020
# ------------------------------------------------------
|
