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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
DIM DIM 'DIIMIDAZOLE LEXITROPSIN ' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIM
#
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
DIM O3 O O 0.000 0.000 0.000 0.000
DIM C11 C C 0.000 -1.136 -0.433 0.000
DIM N7 N NH1 0.000 -1.351 -1.764 0.002
DIM HN7 H H 0.000 -2.295 -2.123 0.003
DIM C12 C CH2 0.000 -0.214 -2.689 0.003
DIM H121 H H 0.000 0.394 -2.517 0.893
DIM H122 H H 0.000 0.393 -2.520 -0.889
DIM C13 C CH2 0.000 -0.729 -4.129 0.005
DIM H131 H H 0.000 -1.337 -4.299 -0.886
DIM H132 H H 0.000 -1.337 -4.296 0.896
DIM C14 C C 0.000 0.440 -5.081 0.007
DIM N8 N NH2 0.000 0.953 -5.500 -1.139
DIM HN82 H H 0.000 0.559 -5.180 -2.011
DIM HN81 H H 0.000 1.734 -6.136 -1.136
DIM N9 N NH2 1.000 0.953 -5.496 1.152
DIM HN92 H H 0.000 1.735 -6.133 1.150
DIM HN91 H H 0.000 0.560 -5.175 2.023
DIM C8 C CR5 0.000 -2.279 0.497 -0.001
DIM N5 N NRD5 0.000 -3.551 0.154 0.005
DIM N6 N NR5 0.000 -2.198 1.860 -0.004
DIM C10 C CH3 0.000 -0.971 2.661 -0.003
DIM H103 H H 0.000 -0.207 2.126 -0.502
DIM H102 H H 0.000 -1.151 3.575 -0.503
DIM H101 H H 0.000 -0.680 2.851 0.995
DIM C9 C CR15 0.000 -3.474 2.337 -0.005
DIM H9 H H 0.000 -3.773 3.378 -0.006
DIM C7 C CR5 0.000 -4.303 1.255 -0.003
DIM N4 N NH1 0.000 -5.704 1.294 -0.003
DIM HN4 H H 0.000 -6.232 0.433 -0.003
DIM C6 C C 0.000 -6.345 2.479 -0.005
DIM O2 O O 0.000 -5.708 3.516 -0.006
DIM C3 C CR5 0.000 -7.818 2.520 -0.005
DIM N2 N NRD5 0.000 -8.617 1.472 -0.004
DIM N3 N NR5 0.000 -8.585 3.650 0.003
DIM C5 C CH3 0.000 -8.100 5.032 0.010
DIM H53 H H 0.000 -7.168 5.076 -0.488
DIM H52 H H 0.000 -8.800 5.649 -0.487
DIM H51 H H 0.000 -7.986 5.356 1.010
DIM C4 C CR15 0.000 -9.887 3.249 0.000
DIM H4 H H 0.000 -10.758 3.892 0.001
DIM C2 C CR5 0.000 -9.884 1.888 -0.005
DIM N1 N NH1 0.000 -11.020 1.063 -0.010
DIM HN1 H H 0.000 -10.914 0.059 -0.014
DIM C1 C C1 0.000 -12.251 1.612 -0.010
DIM H1 H H 0.000 -13.123 0.979 -0.014
DIM O1 O O 0.000 -12.378 2.818 -0.005
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
DIM O3 n/a C11 START
DIM C11 O3 C8 .
DIM N7 C11 C12 .
DIM HN7 N7 . .
DIM C12 N7 C13 .
DIM H121 C12 . .
DIM H122 C12 . .
DIM C13 C12 C14 .
DIM H131 C13 . .
DIM H132 C13 . .
DIM C14 C13 N9 .
DIM N8 C14 HN81 .
DIM HN82 N8 . .
DIM HN81 N8 . .
DIM N9 C14 HN91 .
DIM HN92 N9 . .
DIM HN91 N9 . .
DIM C8 C11 N6 .
DIM N5 C8 . .
DIM N6 C8 C9 .
DIM C10 N6 H101 .
DIM H103 C10 . .
DIM H102 C10 . .
DIM H101 C10 . .
DIM C9 N6 C7 .
DIM H9 C9 . .
DIM C7 C9 N4 .
DIM N4 C7 C6 .
DIM HN4 N4 . .
DIM C6 N4 C3 .
DIM O2 C6 . .
DIM C3 C6 N3 .
DIM N2 C3 . .
DIM N3 C3 C4 .
DIM C5 N3 H51 .
DIM H53 C5 . .
DIM H52 C5 . .
DIM H51 C5 . .
DIM C4 N3 C2 .
DIM H4 C4 . .
DIM C2 C4 N1 .
DIM N1 C2 C1 .
DIM HN1 N1 . .
DIM C1 N1 O1 .
DIM H1 C1 . .
DIM O1 C1 . END
DIM C2 N2 . ADD
DIM C7 N5 . 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
DIM O1 C1 double 1.220 0.020
DIM C1 N1 single 1.330 0.020
DIM H1 C1 single 1.077 0.020
DIM N1 C2 single 1.350 0.020
DIM HN1 N1 single 1.010 0.020
DIM C2 N2 single 1.350 0.020
DIM C2 C4 double 1.387 0.020
DIM N2 C3 double 1.350 0.020
DIM N3 C3 single 1.337 0.020
DIM C3 C6 single 1.490 0.020
DIM C4 N3 single 1.337 0.020
DIM C5 N3 single 1.485 0.020
DIM H4 C4 single 1.083 0.020
DIM H51 C5 single 1.059 0.020
DIM H52 C5 single 1.059 0.020
DIM H53 C5 single 1.059 0.020
DIM O2 C6 double 1.220 0.020
DIM C6 N4 single 1.330 0.020
DIM N4 C7 single 1.350 0.020
DIM HN4 N4 single 1.010 0.020
DIM C7 N5 single 1.350 0.020
DIM C7 C9 double 1.387 0.020
DIM N5 C8 double 1.350 0.020
DIM N6 C8 single 1.337 0.020
DIM C8 C11 single 1.490 0.020
DIM C9 N6 single 1.337 0.020
DIM C10 N6 single 1.485 0.020
DIM H9 C9 single 1.083 0.020
DIM H101 C10 single 1.059 0.020
DIM H102 C10 single 1.059 0.020
DIM H103 C10 single 1.059 0.020
DIM C11 O3 double 1.220 0.020
DIM N7 C11 single 1.330 0.020
DIM C12 N7 single 1.450 0.020
DIM HN7 N7 single 1.010 0.020
DIM C13 C12 single 1.524 0.020
DIM H121 C12 single 1.092 0.020
DIM H122 C12 single 1.092 0.020
DIM C14 C13 single 1.510 0.020
DIM H131 C13 single 1.092 0.020
DIM H132 C13 single 1.092 0.020
DIM N9 C14 double 1.332 0.020
DIM N8 C14 single 1.332 0.020
DIM HN91 N9 single 1.010 0.020
DIM HN92 N9 single 1.010 0.020
DIM HN81 N8 single 1.010 0.020
DIM HN82 N8 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
DIM O3 C11 N7 123.000 3.000
DIM O3 C11 C8 120.500 3.000
DIM N7 C11 C8 120.000 3.000
DIM C11 N7 HN7 120.000 3.000
DIM C11 N7 C12 121.500 3.000
DIM HN7 N7 C12 118.500 3.000
DIM N7 C12 H121 109.470 3.000
DIM N7 C12 H122 109.470 3.000
DIM N7 C12 C13 112.000 3.000
DIM H121 C12 H122 107.900 3.000
DIM H121 C12 C13 109.470 3.000
DIM H122 C12 C13 109.470 3.000
DIM C12 C13 H131 109.470 3.000
DIM C12 C13 H132 109.470 3.000
DIM C12 C13 C14 109.470 3.000
DIM H131 C13 H132 107.900 3.000
DIM H131 C13 C14 109.470 3.000
DIM H132 C13 C14 109.470 3.000
DIM C13 C14 N8 116.500 3.000
DIM C13 C14 N9 116.500 3.000
DIM N8 C14 N9 120.000 3.000
DIM C14 N8 HN82 120.000 3.000
DIM C14 N8 HN81 120.000 3.000
DIM HN82 N8 HN81 120.000 3.000
DIM C14 N9 HN92 120.000 3.000
DIM C14 N9 HN91 120.000 3.000
DIM HN92 N9 HN91 120.000 3.000
DIM C11 C8 N5 126.000 3.000
DIM C11 C8 N6 126.000 3.000
DIM N5 C8 N6 108.000 3.000
DIM C8 N5 C7 108.000 3.000
DIM C8 N6 C10 126.000 3.000
DIM C8 N6 C9 108.000 3.000
DIM C10 N6 C9 126.000 3.000
DIM N6 C10 H103 109.470 3.000
DIM N6 C10 H102 109.470 3.000
DIM N6 C10 H101 109.470 3.000
DIM H103 C10 H102 109.470 3.000
DIM H103 C10 H101 109.470 3.000
DIM H102 C10 H101 109.470 3.000
DIM N6 C9 H9 126.000 3.000
DIM N6 C9 C7 108.000 3.000
DIM H9 C9 C7 126.000 3.000
DIM C9 C7 N4 126.000 3.000
DIM C9 C7 N5 108.000 3.000
DIM N4 C7 N5 108.000 3.000
DIM C7 N4 HN4 120.000 3.000
DIM C7 N4 C6 120.000 3.000
DIM HN4 N4 C6 120.000 3.000
DIM N4 C6 O2 123.000 3.000
DIM N4 C6 C3 120.000 3.000
DIM O2 C6 C3 120.500 3.000
DIM C6 C3 N2 126.000 3.000
DIM C6 C3 N3 126.000 3.000
DIM N2 C3 N3 108.000 3.000
DIM C3 N2 C2 108.000 3.000
DIM C3 N3 C5 126.000 3.000
DIM C3 N3 C4 108.000 3.000
DIM C5 N3 C4 126.000 3.000
DIM N3 C5 H53 109.470 3.000
DIM N3 C5 H52 109.470 3.000
DIM N3 C5 H51 109.470 3.000
DIM H53 C5 H52 109.470 3.000
DIM H53 C5 H51 109.470 3.000
DIM H52 C5 H51 109.470 3.000
DIM N3 C4 H4 126.000 3.000
DIM N3 C4 C2 108.000 3.000
DIM H4 C4 C2 126.000 3.000
DIM C4 C2 N1 126.000 3.000
DIM C4 C2 N2 108.000 3.000
DIM N1 C2 N2 108.000 3.000
DIM C2 N1 HN1 120.000 3.000
DIM C2 N1 C1 120.000 3.000
DIM HN1 N1 C1 120.000 3.000
DIM N1 C1 H1 120.000 3.000
DIM N1 C1 O1 120.000 3.000
DIM H1 C1 O1 123.000 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
DIM CONST_1 O3 C11 N7 C12 0.000 0.000 0
DIM var_1 C11 N7 C12 C13 -179.981 20.000 3
DIM var_2 N7 C12 C13 C14 -179.960 20.000 3
DIM var_3 C12 C13 C14 N9 89.970 20.000 3
DIM CONST_2 C13 C14 N8 HN81 180.000 0.000 0
DIM CONST_3 C13 C14 N9 HN91 0.000 0.000 0
DIM var_4 O3 C11 C8 N6 0.103 20.000 1
DIM CONST_4 C11 C8 N5 C7 180.000 0.000 0
DIM CONST_5 C11 C8 N6 C9 180.000 0.000 0
DIM var_5 C8 N6 C10 H101 -89.903 20.000 1
DIM CONST_6 C8 N6 C9 C7 0.000 0.000 0
DIM CONST_7 N6 C9 C7 N4 180.000 0.000 0
DIM CONST_8 C9 C7 N5 C8 0.000 0.000 0
DIM var_6 C9 C7 N4 C6 -0.055 20.000 1
DIM CONST_9 C7 N4 C6 C3 180.000 0.000 0
DIM var_7 N4 C6 C3 N3 179.491 20.000 1
DIM CONST_10 C6 C3 N2 C2 180.000 0.000 0
DIM CONST_11 C6 C3 N3 C4 180.000 0.000 0
DIM var_8 C3 N3 C5 H51 -90.221 20.000 1
DIM CONST_12 C3 N3 C4 C2 0.000 0.000 0
DIM CONST_13 N3 C4 C2 N1 180.000 0.000 0
DIM CONST_14 C4 C2 N2 C3 0.000 0.000 0
DIM var_9 C4 C2 N1 C1 -0.055 20.000 1
DIM var_10 C2 N1 C1 O1 0.012 20.000 1
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
DIM plan-1 C1 0.020
DIM plan-1 O1 0.020
DIM plan-1 N1 0.020
DIM plan-1 H1 0.020
DIM plan-1 HN1 0.020
DIM plan-2 N1 0.020
DIM plan-2 C1 0.020
DIM plan-2 C2 0.020
DIM plan-2 HN1 0.020
DIM plan-2 H1 0.020
DIM plan-3 C2 0.020
DIM plan-3 N1 0.020
DIM plan-3 N2 0.020
DIM plan-3 C4 0.020
DIM plan-3 C3 0.020
DIM plan-3 N3 0.020
DIM plan-3 C6 0.020
DIM plan-3 C5 0.020
DIM plan-3 H4 0.020
DIM plan-3 HN1 0.020
DIM plan-4 C6 0.020
DIM plan-4 C3 0.020
DIM plan-4 O2 0.020
DIM plan-4 N4 0.020
DIM plan-4 HN4 0.020
DIM plan-5 N4 0.020
DIM plan-5 C6 0.020
DIM plan-5 C7 0.020
DIM plan-5 HN4 0.020
DIM plan-6 C7 0.020
DIM plan-6 N4 0.020
DIM plan-6 N5 0.020
DIM plan-6 C9 0.020
DIM plan-6 C8 0.020
DIM plan-6 N6 0.020
DIM plan-6 C11 0.020
DIM plan-6 C10 0.020
DIM plan-6 H9 0.020
DIM plan-6 HN4 0.020
DIM plan-7 C11 0.020
DIM plan-7 C8 0.020
DIM plan-7 O3 0.020
DIM plan-7 N7 0.020
DIM plan-7 HN7 0.020
DIM plan-8 N7 0.020
DIM plan-8 C11 0.020
DIM plan-8 C12 0.020
DIM plan-8 HN7 0.020
DIM plan-9 C14 0.020
DIM plan-9 C13 0.020
DIM plan-9 N9 0.020
DIM plan-9 N8 0.020
DIM plan-9 HN91 0.020
DIM plan-9 HN92 0.020
DIM plan-9 HN82 0.020
DIM plan-9 HN81 0.020
DIM plan-10 N8 0.020
DIM plan-10 C14 0.020
DIM plan-10 HN81 0.020
DIM plan-10 HN82 0.020
# ------------------------------------------------------
|
