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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
ABO ABO '4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZ' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABO
#
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
ABO O16 O OH1 0.000 0.000 0.000 0.000
ABO H16 H H 0.000 0.288 0.434 -0.814
ABO C13 C CR6 0.000 -1.353 -0.130 -0.011
ABO C12 C CR6 0.000 -2.153 0.873 0.529
ABO O17 O O2 0.000 -1.581 1.986 1.062
ABO C18 C CH3 0.000 -2.648 2.820 1.521
ABO H183 H H 0.000 -3.276 3.072 0.706
ABO H182 H H 0.000 -3.212 2.301 2.252
ABO H181 H H 0.000 -2.249 3.704 1.946
ABO C14 C CR16 0.000 -1.935 -1.269 -0.550
ABO H14 H H 0.000 -1.310 -2.052 -0.961
ABO C15 C CR16 0.000 -3.307 -1.405 -0.563
ABO H15 H H 0.000 -3.759 -2.293 -0.988
ABO C10 C CR6 0.000 -4.114 -0.402 -0.028
ABO C11 C CR16 0.000 -3.530 0.740 0.519
ABO H11 H H 0.000 -4.153 1.522 0.935
ABO C8 C CR6 0.000 -5.589 -0.548 -0.041
ABO C7 C CR16 0.000 -6.396 0.559 -0.327
ABO H7 H H 0.000 -5.939 1.518 -0.539
ABO C6 C CR16 0.000 -7.754 0.439 -0.342
ABO H6 H H 0.000 -8.371 1.301 -0.564
ABO C5 C CR56 0.000 -8.350 -0.796 -0.071
ABO C2 C CR5 0.000 -9.741 -1.259 -0.006
ABO N1 N NRD5 0.000 -9.719 -2.538 0.295
ABO N3 N NR15 0.000 -8.396 -2.971 0.439
ABO H3 H H 0.000 -8.103 -3.940 0.677
ABO C4 C CR56 0.000 -7.547 -1.916 0.219
ABO C9 C CR16 0.000 -6.162 -1.784 0.226
ABO H9 H H 0.000 -5.534 -2.640 0.438
ABO C19 C CR5 0.000 -10.945 -0.438 -0.239
ABO N20 N NRD5 0.000 -10.942 0.840 -0.533
ABO C23 C CR56 0.000 -12.216 1.277 -0.682
ABO C22 C CR56 0.000 -13.062 0.177 -0.452
ABO N21 N NR15 0.000 -12.235 -0.895 -0.174
ABO H21 H H 0.000 -12.535 -1.867 0.043
ABO C24 C CR16 0.000 -12.776 2.520 -0.992
ABO H24 H H 0.000 -12.134 3.374 -1.173
ABO C25 C CR16 0.000 -14.142 2.656 -1.067
ABO H25 H H 0.000 -14.574 3.620 -1.307
ABO C26 C CR16 0.000 -14.973 1.567 -0.839
ABO H26 H H 0.000 -16.047 1.688 -0.902
ABO C27 C CR16 0.000 -14.439 0.333 -0.533
ABO H27 H H 0.000 -15.092 -0.512 -0.356
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
ABO O16 n/a C13 START
ABO H16 O16 . .
ABO C13 O16 C14 .
ABO C12 C13 O17 .
ABO O17 C12 C18 .
ABO C18 O17 H181 .
ABO H183 C18 . .
ABO H182 C18 . .
ABO H181 C18 . .
ABO C14 C13 C15 .
ABO H14 C14 . .
ABO C15 C14 C10 .
ABO H15 C15 . .
ABO C10 C15 C8 .
ABO C11 C10 H11 .
ABO H11 C11 . .
ABO C8 C10 C7 .
ABO C7 C8 C6 .
ABO H7 C7 . .
ABO C6 C7 C5 .
ABO H6 C6 . .
ABO C5 C6 C2 .
ABO C2 C5 C19 .
ABO N1 C2 N3 .
ABO N3 N1 C4 .
ABO H3 N3 . .
ABO C4 N3 C9 .
ABO C9 C4 H9 .
ABO H9 C9 . .
ABO C19 C2 N20 .
ABO N20 C19 C23 .
ABO C23 N20 C24 .
ABO C22 C23 N21 .
ABO N21 C22 H21 .
ABO H21 N21 . .
ABO C24 C23 C25 .
ABO H24 C24 . .
ABO C25 C24 C26 .
ABO H25 C25 . .
ABO C26 C25 C27 .
ABO H26 C26 . .
ABO C27 C26 H27 .
ABO H27 C27 . END
ABO C12 C11 . ADD
ABO C8 C9 . ADD
ABO C5 C4 . ADD
ABO C19 N21 . ADD
ABO C22 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
ABO C18 O17 single 1.426 0.020
ABO H181 C18 single 1.059 0.020
ABO H182 C18 single 1.059 0.020
ABO H183 C18 single 1.059 0.020
ABO O17 C12 single 1.370 0.020
ABO C12 C11 double 1.390 0.020
ABO C12 C13 single 1.487 0.020
ABO C11 C10 single 1.390 0.020
ABO H11 C11 single 1.083 0.020
ABO C13 O16 single 1.362 0.020
ABO C14 C13 double 1.390 0.020
ABO H16 O16 single 0.967 0.020
ABO C15 C14 single 1.390 0.020
ABO H14 C14 single 1.083 0.020
ABO C10 C15 double 1.390 0.020
ABO H15 C15 single 1.083 0.020
ABO C8 C10 single 1.487 0.020
ABO C8 C9 double 1.390 0.020
ABO C7 C8 single 1.390 0.020
ABO C9 C4 single 1.390 0.020
ABO H9 C9 single 1.083 0.020
ABO C6 C7 double 1.390 0.020
ABO H7 C7 single 1.083 0.020
ABO C5 C6 single 1.390 0.020
ABO H6 C6 single 1.083 0.020
ABO C5 C4 double 1.490 0.020
ABO C2 C5 single 1.490 0.020
ABO C4 N3 single 1.340 0.020
ABO N3 N1 single 1.402 0.020
ABO H3 N3 single 1.040 0.020
ABO N1 C2 double 1.350 0.020
ABO C19 C2 single 1.490 0.020
ABO C19 N21 single 1.340 0.020
ABO N20 C19 double 1.350 0.020
ABO N21 C22 single 1.340 0.020
ABO H21 N21 single 1.040 0.020
ABO C22 C27 double 1.390 0.020
ABO C22 C23 single 1.490 0.020
ABO C27 C26 single 1.390 0.020
ABO H27 C27 single 1.083 0.020
ABO C26 C25 double 1.390 0.020
ABO H26 C26 single 1.083 0.020
ABO C25 C24 single 1.390 0.020
ABO H25 C25 single 1.083 0.020
ABO C24 C23 double 1.390 0.020
ABO H24 C24 single 1.083 0.020
ABO C23 N20 single 1.350 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
ABO H16 O16 C13 109.470 3.000
ABO O16 C13 C12 120.000 3.000
ABO O16 C13 C14 120.000 3.000
ABO C12 C13 C14 120.000 3.000
ABO C13 C12 O17 120.000 3.000
ABO C13 C12 C11 120.000 3.000
ABO O17 C12 C11 120.000 3.000
ABO C12 O17 C18 120.000 3.000
ABO O17 C18 H183 109.470 3.000
ABO O17 C18 H182 109.470 3.000
ABO O17 C18 H181 109.470 3.000
ABO H183 C18 H182 109.470 3.000
ABO H183 C18 H181 109.470 3.000
ABO H182 C18 H181 109.470 3.000
ABO C13 C14 H14 120.000 3.000
ABO C13 C14 C15 120.000 3.000
ABO H14 C14 C15 120.000 3.000
ABO C14 C15 H15 120.000 3.000
ABO C14 C15 C10 120.000 3.000
ABO H15 C15 C10 120.000 3.000
ABO C15 C10 C11 120.000 3.000
ABO C15 C10 C8 120.000 3.000
ABO C11 C10 C8 120.000 3.000
ABO C10 C11 H11 120.000 3.000
ABO C10 C11 C12 120.000 3.000
ABO H11 C11 C12 120.000 3.000
ABO C10 C8 C7 120.000 3.000
ABO C10 C8 C9 120.000 3.000
ABO C7 C8 C9 120.000 3.000
ABO C8 C7 H7 120.000 3.000
ABO C8 C7 C6 120.000 3.000
ABO H7 C7 C6 120.000 3.000
ABO C7 C6 H6 120.000 3.000
ABO C7 C6 C5 120.000 3.000
ABO H6 C6 C5 120.000 3.000
ABO C6 C5 C2 126.000 3.000
ABO C6 C5 C4 120.000 3.000
ABO C2 C5 C4 108.000 3.000
ABO C5 C2 N1 108.000 3.000
ABO C5 C2 C19 108.000 3.000
ABO N1 C2 C19 108.000 3.000
ABO C2 N1 N3 108.000 3.000
ABO N1 N3 H3 108.000 3.000
ABO N1 N3 C4 108.000 3.000
ABO H3 N3 C4 126.000 3.000
ABO N3 C4 C9 132.000 3.000
ABO N3 C4 C5 108.000 3.000
ABO C9 C4 C5 120.000 3.000
ABO C4 C9 H9 120.000 3.000
ABO C4 C9 C8 120.000 3.000
ABO H9 C9 C8 120.000 3.000
ABO C2 C19 N20 108.000 3.000
ABO C2 C19 N21 108.000 3.000
ABO N20 C19 N21 108.000 3.000
ABO C19 N20 C23 108.000 3.000
ABO N20 C23 C22 108.000 3.000
ABO N20 C23 C24 132.000 3.000
ABO C22 C23 C24 120.000 3.000
ABO C23 C22 N21 108.000 3.000
ABO C23 C22 C27 120.000 3.000
ABO N21 C22 C27 132.000 3.000
ABO C22 N21 H21 126.000 3.000
ABO C22 N21 C19 108.000 3.000
ABO H21 N21 C19 126.000 3.000
ABO C23 C24 H24 120.000 3.000
ABO C23 C24 C25 120.000 3.000
ABO H24 C24 C25 120.000 3.000
ABO C24 C25 H25 120.000 3.000
ABO C24 C25 C26 120.000 3.000
ABO H25 C25 C26 120.000 3.000
ABO C25 C26 H26 120.000 3.000
ABO C25 C26 C27 120.000 3.000
ABO H26 C26 C27 120.000 3.000
ABO C26 C27 H27 120.000 3.000
ABO C26 C27 C22 120.000 3.000
ABO H27 C27 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
ABO var_1 H16 O16 C13 C14 90.034 20.000 1
ABO CONST_1 O16 C13 C12 O17 0.000 0.000 0
ABO CONST_2 C13 C12 C11 C10 0.000 0.000 0
ABO var_2 C13 C12 O17 C18 179.723 20.000 1
ABO var_3 C12 O17 C18 H181 -179.954 20.000 1
ABO CONST_3 O16 C13 C14 C15 180.000 0.000 0
ABO CONST_4 C13 C14 C15 C10 0.000 0.000 0
ABO CONST_5 C14 C15 C10 C8 180.000 0.000 0
ABO CONST_6 C15 C10 C11 C12 0.000 0.000 0
ABO CONST_7 C15 C10 C8 C7 180.000 0.000 0
ABO CONST_8 C10 C8 C9 C4 180.000 0.000 0
ABO CONST_9 C10 C8 C7 C6 180.000 0.000 0
ABO CONST_10 C8 C7 C6 C5 0.000 0.000 0
ABO CONST_11 C7 C6 C5 C2 180.000 0.000 0
ABO CONST_12 C6 C5 C4 N3 180.000 0.000 0
ABO CONST_13 C6 C5 C2 C19 0.000 0.000 0
ABO CONST_14 C5 C2 N1 N3 0.000 0.000 0
ABO CONST_15 C2 N1 N3 C4 0.000 0.000 0
ABO CONST_16 N1 N3 C4 C9 180.000 0.000 0
ABO CONST_17 N3 C4 C9 C8 180.000 0.000 0
ABO CONST_18 C5 C2 C19 N20 0.000 0.000 0
ABO CONST_19 C2 C19 N21 C22 180.000 0.000 0
ABO CONST_20 C2 C19 N20 C23 180.000 0.000 0
ABO CONST_21 C19 N20 C23 C24 180.000 0.000 0
ABO CONST_22 N20 C23 C22 N21 0.000 0.000 0
ABO CONST_23 C23 C22 C27 C26 0.000 0.000 0
ABO CONST_24 C23 C22 N21 C19 0.000 0.000 0
ABO CONST_25 N20 C23 C24 C25 180.000 0.000 0
ABO CONST_26 C23 C24 C25 C26 0.000 0.000 0
ABO CONST_27 C24 C25 C26 C27 0.000 0.000 0
ABO CONST_28 C25 C26 C27 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
ABO plan-1 C12 0.020
ABO plan-1 O17 0.020
ABO plan-1 C11 0.020
ABO plan-1 C13 0.020
ABO plan-1 C14 0.020
ABO plan-1 C15 0.020
ABO plan-1 C10 0.020
ABO plan-1 H11 0.020
ABO plan-1 O16 0.020
ABO plan-1 H14 0.020
ABO plan-1 H15 0.020
ABO plan-1 C8 0.020
ABO plan-2 C8 0.020
ABO plan-2 C10 0.020
ABO plan-2 C9 0.020
ABO plan-2 C7 0.020
ABO plan-2 C6 0.020
ABO plan-2 C4 0.020
ABO plan-2 H9 0.020
ABO plan-2 H7 0.020
ABO plan-2 C5 0.020
ABO plan-2 H6 0.020
ABO plan-2 C2 0.020
ABO plan-2 N3 0.020
ABO plan-2 N1 0.020
ABO plan-2 H3 0.020
ABO plan-2 C19 0.020
ABO plan-3 C19 0.020
ABO plan-3 C2 0.020
ABO plan-3 N21 0.020
ABO plan-3 N20 0.020
ABO plan-3 C22 0.020
ABO plan-3 H21 0.020
ABO plan-3 C27 0.020
ABO plan-3 C23 0.020
ABO plan-3 C26 0.020
ABO plan-3 C25 0.020
ABO plan-3 C24 0.020
ABO plan-3 H27 0.020
ABO plan-3 H26 0.020
ABO plan-3 H25 0.020
ABO plan-3 H24 0.020
# ------------------------------------------------------
|
