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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
3KC 3KC '3-chloro-4-(4H-3,4,7-triazadibenzo[c' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3KC
#
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
3KC CL7 CL CL 0.000 0.000 0.000 0.000
3KC C6 C CR6 0.000 -1.122 -0.384 1.268
3KC C8 C CR16 0.000 -0.664 -0.633 2.545
3KC H8 H H 0.000 0.397 -0.587 2.758
3KC C2 C CR6 0.000 -1.562 -0.940 3.559
3KC O1 O OH1 0.000 -1.107 -1.184 4.815
3KC HO1 H H 0.000 -1.077 -0.356 5.312
3KC C3 C CR16 0.000 -2.927 -0.993 3.293
3KC H3 H H 0.000 -3.624 -1.225 4.089
3KC C4 C CR16 0.000 -3.392 -0.752 2.020
3KC H4 H H 0.000 -4.454 -0.802 1.813
3KC C5 C CR6 0.000 -2.493 -0.441 0.996
3KC C9 C C 0.000 -2.989 -0.176 -0.369
3KC C25 C CR5 0.000 -2.805 1.196 -0.877
3KC C26 C CR56 0.000 -3.217 1.690 -2.198
3KC C24 C CR15 0.000 -2.239 2.251 -0.251
3KC H24 H H 0.000 -1.824 2.234 0.749
3KC N10 N N 0.000 -3.546 -1.192 -0.996
3KC C11 C CR6 0.000 -4.103 -1.332 -2.226
3KC C12 C CR16 0.000 -4.580 -2.633 -2.417
3KC H12 H H 0.000 -4.473 -3.368 -1.629
3KC C16 C CR6 0.000 -4.268 -0.391 -3.269
3KC C15 C CR16 0.000 -4.875 -0.761 -4.459
3KC H15 H H 0.000 -4.991 -0.038 -5.257
3KC C14 C CR16 0.000 -5.333 -2.055 -4.624
3KC H14 H H 0.000 -5.808 -2.345 -5.554
3KC C13 C CR16 0.000 -5.187 -2.982 -3.606
3KC H13 H H 0.000 -5.552 -3.992 -3.744
3KC C17 C CR6 0.000 -3.852 1.026 -3.254
3KC C18 C CR16 0.000 -4.122 1.756 -4.402
3KC H18 H H 0.000 -4.611 1.299 -5.253
3KC C19 C CR16 0.000 -3.743 3.094 -4.422
3KC H19 H H 0.000 -3.948 3.676 -5.312
3KC N20 N NRD6 0.000 -3.145 3.684 -3.405
3KC C21 C CR56 0.000 -2.862 3.034 -2.279
3KC N22 N NR15 0.000 -2.270 3.346 -1.078
3KC HN22 H H 0.000 -1.897 4.285 -0.829
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
3KC CL7 n/a C6 START
3KC C6 CL7 C5 .
3KC C8 C6 C2 .
3KC H8 C8 . .
3KC C2 C8 C3 .
3KC O1 C2 HO1 .
3KC HO1 O1 . .
3KC C3 C2 C4 .
3KC H3 C3 . .
3KC C4 C3 H4 .
3KC H4 C4 . .
3KC C5 C6 C9 .
3KC C9 C5 N10 .
3KC C25 C9 C24 .
3KC C26 C25 . .
3KC C24 C25 H24 .
3KC H24 C24 . .
3KC N10 C9 C11 .
3KC C11 N10 C16 .
3KC C12 C11 H12 .
3KC H12 C12 . .
3KC C16 C11 C17 .
3KC C15 C16 C14 .
3KC H15 C15 . .
3KC C14 C15 C13 .
3KC H14 C14 . .
3KC C13 C14 H13 .
3KC H13 C13 . .
3KC C17 C16 C18 .
3KC C18 C17 C19 .
3KC H18 C18 . .
3KC C19 C18 N20 .
3KC H19 C19 . .
3KC N20 C19 C21 .
3KC C21 N20 N22 .
3KC N22 C21 HN22 .
3KC HN22 N22 . END
3KC C4 C5 . ADD
3KC C13 C12 . ADD
3KC C17 C26 . ADD
3KC C21 C26 . ADD
3KC C24 N22 . 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
3KC C4 C3 double 1.390 0.020
3KC C4 C5 single 1.390 0.020
3KC H4 C4 single 1.083 0.020
3KC C9 C5 single 1.500 0.020
3KC C5 C6 double 1.487 0.020
3KC C8 C6 single 1.390 0.020
3KC C6 CL7 single 1.795 0.020
3KC C2 C8 double 1.390 0.020
3KC H8 C8 single 1.083 0.020
3KC C13 C12 double 1.390 0.020
3KC C13 C14 single 1.390 0.020
3KC H13 C13 single 1.083 0.020
3KC C15 C16 single 1.390 0.020
3KC C14 C15 double 1.390 0.020
3KC H15 C15 single 1.083 0.020
3KC C17 C26 double 1.490 0.020
3KC C18 C17 single 1.390 0.020
3KC C17 C16 single 1.487 0.020
3KC N22 C21 single 1.340 0.020
3KC C21 N20 double 1.355 0.020
3KC C21 C26 single 1.490 0.020
3KC C24 N22 single 1.350 0.020
3KC C24 C25 double 1.387 0.020
3KC H24 C24 single 1.083 0.020
3KC C26 C25 single 1.490 0.020
3KC O1 C2 single 1.362 0.020
3KC HO1 O1 single 0.967 0.020
3KC C3 C2 single 1.390 0.020
3KC H3 C3 single 1.083 0.020
3KC C25 C9 single 1.490 0.020
3KC N10 C9 double 1.260 0.020
3KC C11 N10 single 1.400 0.020
3KC C16 C11 double 1.487 0.020
3KC C12 C11 single 1.390 0.020
3KC H12 C12 single 1.083 0.020
3KC H14 C14 single 1.083 0.020
3KC C19 C18 double 1.390 0.020
3KC H18 C18 single 1.083 0.020
3KC N20 C19 single 1.337 0.020
3KC H19 C19 single 1.083 0.020
3KC HN22 N22 single 1.040 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
3KC CL7 C6 C8 120.000 3.000
3KC CL7 C6 C5 120.000 3.000
3KC C8 C6 C5 120.000 3.000
3KC C6 C8 H8 120.000 3.000
3KC C6 C8 C2 120.000 3.000
3KC H8 C8 C2 120.000 3.000
3KC C8 C2 O1 120.000 3.000
3KC C8 C2 C3 120.000 3.000
3KC O1 C2 C3 120.000 3.000
3KC C2 O1 HO1 109.470 3.000
3KC C2 C3 H3 120.000 3.000
3KC C2 C3 C4 120.000 3.000
3KC H3 C3 C4 120.000 3.000
3KC C3 C4 H4 120.000 3.000
3KC C3 C4 C5 120.000 3.000
3KC H4 C4 C5 120.000 3.000
3KC C6 C5 C9 120.000 3.000
3KC C6 C5 C4 120.000 3.000
3KC C9 C5 C4 120.000 3.000
3KC C5 C9 C25 120.000 3.000
3KC C5 C9 N10 120.000 3.000
3KC C25 C9 N10 120.000 3.000
3KC C9 C25 C26 108.000 3.000
3KC C9 C25 C24 126.000 3.000
3KC C26 C25 C24 108.000 3.000
3KC C25 C26 C17 132.000 3.000
3KC C25 C26 C21 108.000 3.000
3KC C17 C26 C21 120.000 3.000
3KC C25 C24 H24 126.000 3.000
3KC C25 C24 N22 108.000 3.000
3KC H24 C24 N22 126.000 3.000
3KC C9 N10 C11 120.000 3.000
3KC N10 C11 C12 120.000 3.000
3KC N10 C11 C16 120.000 3.000
3KC C12 C11 C16 120.000 3.000
3KC C11 C12 H12 120.000 3.000
3KC C11 C12 C13 120.000 3.000
3KC H12 C12 C13 120.000 3.000
3KC C11 C16 C15 120.000 3.000
3KC C11 C16 C17 120.000 3.000
3KC C15 C16 C17 120.000 3.000
3KC C16 C15 H15 120.000 3.000
3KC C16 C15 C14 120.000 3.000
3KC H15 C15 C14 120.000 3.000
3KC C15 C14 H14 120.000 3.000
3KC C15 C14 C13 120.000 3.000
3KC H14 C14 C13 120.000 3.000
3KC C14 C13 H13 120.000 3.000
3KC C14 C13 C12 120.000 3.000
3KC H13 C13 C12 120.000 3.000
3KC C16 C17 C18 120.000 3.000
3KC C16 C17 C26 120.000 3.000
3KC C18 C17 C26 120.000 3.000
3KC C17 C18 H18 120.000 3.000
3KC C17 C18 C19 120.000 3.000
3KC H18 C18 C19 120.000 3.000
3KC C18 C19 H19 120.000 3.000
3KC C18 C19 N20 120.000 3.000
3KC H19 C19 N20 120.000 3.000
3KC C19 N20 C21 120.000 3.000
3KC N20 C21 N22 132.000 3.000
3KC N20 C21 C26 120.000 3.000
3KC N22 C21 C26 108.000 3.000
3KC C21 N22 HN22 126.000 3.000
3KC C21 N22 C24 108.000 3.000
3KC HN22 N22 C24 126.000 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
3KC CONST_1 CL7 C6 C8 C2 180.000 0.000 0
3KC CONST_2 C6 C8 C2 C3 0.000 0.000 0
3KC var_1 C8 C2 O1 HO1 89.945 20.000 1
3KC CONST_3 C8 C2 C3 C4 0.000 0.000 0
3KC CONST_4 C2 C3 C4 C5 0.000 0.000 0
3KC CONST_5 C3 C4 C5 C6 0.000 0.000 0
3KC CONST_6 CL7 C6 C5 C9 0.000 0.000 0
3KC var_2 C6 C5 C9 N10 114.030 20.000 1
3KC var_3 C5 C9 C25 C24 -0.069 20.000 1
3KC CONST_7 C9 C25 C26 C17 0.000 0.000 0
3KC CONST_8 C9 C25 C24 N22 180.000 0.000 0
3KC CONST_9 C25 C24 N22 C21 0.000 0.000 0
3KC CONST_10 C5 C9 N10 C11 180.000 0.000 0
3KC var_4 C9 N10 C11 C16 0.047 20.000 1
3KC CONST_11 N10 C11 C12 C13 180.000 0.000 0
3KC CONST_12 N10 C11 C16 C17 0.000 0.000 0
3KC CONST_13 C11 C16 C15 C14 0.000 0.000 0
3KC CONST_14 C16 C15 C14 C13 0.000 0.000 0
3KC CONST_15 C15 C14 C13 C12 0.000 0.000 0
3KC CONST_16 C14 C13 C12 C11 0.000 0.000 0
3KC CONST_17 C11 C16 C17 C18 180.000 0.000 0
3KC CONST_18 C16 C17 C26 C25 0.000 0.000 0
3KC CONST_19 C16 C17 C18 C19 180.000 0.000 0
3KC CONST_20 C17 C18 C19 N20 0.000 0.000 0
3KC CONST_21 C18 C19 N20 C21 0.000 0.000 0
3KC CONST_22 C19 N20 C21 N22 180.000 0.000 0
3KC CONST_23 N20 C21 C26 C25 180.000 0.000 0
3KC CONST_24 N20 C21 N22 C24 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
3KC plan-1 C4 0.020
3KC plan-1 C5 0.020
3KC plan-1 C3 0.020
3KC plan-1 H4 0.020
3KC plan-1 C6 0.020
3KC plan-1 C8 0.020
3KC plan-1 C2 0.020
3KC plan-1 C9 0.020
3KC plan-1 CL7 0.020
3KC plan-1 H8 0.020
3KC plan-1 O1 0.020
3KC plan-1 H3 0.020
3KC plan-2 C13 0.020
3KC plan-2 C12 0.020
3KC plan-2 C14 0.020
3KC plan-2 H13 0.020
3KC plan-2 C15 0.020
3KC plan-2 C11 0.020
3KC plan-2 C16 0.020
3KC plan-2 H15 0.020
3KC plan-2 N10 0.020
3KC plan-2 H12 0.020
3KC plan-2 H14 0.020
3KC plan-2 C17 0.020
3KC plan-3 C17 0.020
3KC plan-3 C26 0.020
3KC plan-3 C16 0.020
3KC plan-3 C18 0.020
3KC plan-3 C19 0.020
3KC plan-3 N20 0.020
3KC plan-3 C21 0.020
3KC plan-3 C25 0.020
3KC plan-3 H18 0.020
3KC plan-3 H19 0.020
3KC plan-3 C24 0.020
3KC plan-3 C9 0.020
3KC plan-3 N22 0.020
3KC plan-3 H24 0.020
3KC plan-3 HN22 0.020
3KC plan-4 C9 0.020
3KC plan-4 C5 0.020
3KC plan-4 N10 0.020
3KC plan-4 C25 0.020
3KC plan-4 C11 0.020
# ------------------------------------------------------
|
