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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
CQU CQU 'N-[2-(5-methyl-4H-1,2,4-triazol-3-yl' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CQU
#
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
CQU C22 C CH3 0.000 0.000 0.000 0.000
CQU H22 H H 0.000 0.305 -0.024 -1.014
CQU H22A H H 0.000 0.380 0.874 0.462
CQU H22B H H 0.000 0.373 -0.855 0.501
CQU C21 C CR5 0.000 -1.505 0.008 0.072
CQU N20 N NRD5 0.000 -2.272 1.064 0.092
CQU N17 N NRD5 0.000 -3.507 0.711 0.156
CQU C14 C CR5 0.000 -3.593 -0.600 0.186
CQU N18 N NR15 0.000 -2.314 -1.086 0.135
CQU HN18 H H 0.000 -2.021 -2.083 0.142
CQU C12 C CR6 0.000 -4.835 -1.399 0.262
CQU C15 C CR16 0.000 -4.772 -2.791 0.294
CQU H15 H H 0.000 -3.811 -3.291 0.267
CQU C19 C CR16 0.000 -5.934 -3.532 0.361
CQU H19 H H 0.000 -5.884 -4.613 0.383
CQU C16 C CR16 0.000 -7.164 -2.898 0.400
CQU H16 H H 0.000 -8.072 -3.487 0.451
CQU C13 C CR16 0.000 -7.241 -1.519 0.374
CQU H13 H H 0.000 -8.207 -1.030 0.407
CQU C7 C CR6 0.000 -6.082 -0.759 0.307
CQU N3 N NH1 0.000 -6.157 0.632 0.281
CQU HN3 H H 0.000 -5.422 1.186 0.697
CQU C1 C CR6 0.000 -7.239 1.256 -0.316
CQU N4 N NRD6 0.000 -8.155 0.550 -0.973
CQU C8 C CR16 0.000 -9.190 1.141 -1.544
CQU H8 H H 0.000 -9.913 0.529 -2.068
CQU C2 C CR56 0.000 -7.397 2.648 -0.244
CQU C5 C CR56 0.000 -8.514 3.234 -0.867
CQU N10 N NRD6 0.000 -9.378 2.442 -1.502
CQU N9 N NR15 0.000 -8.435 4.583 -0.653
CQU HN9 H H 0.000 -9.124 5.282 -0.996
CQU C11 C CR15 0.000 -7.314 4.877 0.080
CQU H11 H H 0.000 -7.014 5.871 0.387
CQU C6 C CR15 0.000 -6.644 3.746 0.358
CQU H6 H H 0.000 -5.723 3.664 0.922
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
CQU C22 n/a C21 START
CQU H22 C22 . .
CQU H22A C22 . .
CQU H22B C22 . .
CQU C21 C22 N20 .
CQU N20 C21 N17 .
CQU N17 N20 C14 .
CQU C14 N17 C12 .
CQU N18 C14 HN18 .
CQU HN18 N18 . .
CQU C12 C14 C7 .
CQU C15 C12 C19 .
CQU H15 C15 . .
CQU C19 C15 C16 .
CQU H19 C19 . .
CQU C16 C19 C13 .
CQU H16 C16 . .
CQU C13 C16 H13 .
CQU H13 C13 . .
CQU C7 C12 N3 .
CQU N3 C7 C1 .
CQU HN3 N3 . .
CQU C1 N3 C2 .
CQU N4 C1 C8 .
CQU C8 N4 H8 .
CQU H8 C8 . .
CQU C2 C1 C5 .
CQU C5 C2 N9 .
CQU N10 C5 . .
CQU N9 C5 C11 .
CQU HN9 N9 . .
CQU C11 N9 C6 .
CQU H11 C11 . .
CQU C6 C11 H6 .
CQU H6 C6 . END
CQU C7 C13 . ADD
CQU C6 C2 . ADD
CQU C21 N18 . ADD
CQU C8 N10 . 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
CQU N3 C7 single 1.350 0.020
CQU C1 N3 single 1.350 0.020
CQU C7 C13 double 1.390 0.020
CQU C7 C12 single 1.487 0.020
CQU C6 C2 single 1.440 0.020
CQU C6 C11 double 1.380 0.020
CQU C13 C16 single 1.390 0.020
CQU C21 C22 single 1.506 0.020
CQU C21 N18 single 1.340 0.020
CQU N20 C21 double 1.350 0.020
CQU C8 N10 double 1.337 0.020
CQU C8 N4 single 1.337 0.020
CQU C16 C19 double 1.390 0.020
CQU C19 C15 single 1.390 0.020
CQU N18 C14 single 1.340 0.020
CQU N17 N20 single 1.404 0.020
CQU C14 N17 double 1.350 0.020
CQU C12 C14 single 1.490 0.020
CQU C15 C12 double 1.390 0.020
CQU C2 C1 single 1.490 0.020
CQU N4 C1 double 1.350 0.020
CQU C5 C2 double 1.490 0.020
CQU N9 C5 single 1.340 0.020
CQU N10 C5 single 1.355 0.020
CQU C11 N9 single 1.350 0.020
CQU HN3 N3 single 1.010 0.020
CQU H6 C6 single 1.083 0.020
CQU H13 C13 single 1.083 0.020
CQU H8 C8 single 1.083 0.020
CQU H16 C16 single 1.083 0.020
CQU H19 C19 single 1.083 0.020
CQU H22 C22 single 1.059 0.020
CQU H22A C22 single 1.059 0.020
CQU H22B C22 single 1.059 0.020
CQU HN18 N18 single 1.040 0.020
CQU H15 C15 single 1.083 0.020
CQU HN9 N9 single 1.040 0.020
CQU H11 C11 single 1.083 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
CQU H22 C22 H22A 109.470 3.000
CQU H22 C22 H22B 109.470 3.000
CQU H22A C22 H22B 109.470 3.000
CQU H22 C22 C21 109.470 3.000
CQU H22A C22 C21 109.470 3.000
CQU H22B C22 C21 109.470 3.000
CQU C22 C21 N20 126.000 3.000
CQU C22 C21 N18 126.000 3.000
CQU N20 C21 N18 108.000 3.000
CQU C21 N20 N17 108.000 3.000
CQU N20 N17 C14 108.000 3.000
CQU N17 C14 N18 108.000 3.000
CQU N17 C14 C12 126.000 3.000
CQU N18 C14 C12 108.000 3.000
CQU C14 N18 HN18 126.000 3.000
CQU C14 N18 C21 108.000 3.000
CQU HN18 N18 C21 126.000 3.000
CQU C14 C12 C15 120.000 3.000
CQU C14 C12 C7 120.000 3.000
CQU C15 C12 C7 120.000 3.000
CQU C12 C15 H15 120.000 3.000
CQU C12 C15 C19 120.000 3.000
CQU H15 C15 C19 120.000 3.000
CQU C15 C19 H19 120.000 3.000
CQU C15 C19 C16 120.000 3.000
CQU H19 C19 C16 120.000 3.000
CQU C19 C16 H16 120.000 3.000
CQU C19 C16 C13 120.000 3.000
CQU H16 C16 C13 120.000 3.000
CQU C16 C13 H13 120.000 3.000
CQU C16 C13 C7 120.000 3.000
CQU H13 C13 C7 120.000 3.000
CQU C12 C7 N3 120.000 3.000
CQU C12 C7 C13 120.000 3.000
CQU N3 C7 C13 120.000 3.000
CQU C7 N3 HN3 120.000 3.000
CQU C7 N3 C1 120.000 3.000
CQU HN3 N3 C1 120.000 3.000
CQU N3 C1 N4 120.000 3.000
CQU N3 C1 C2 120.000 3.000
CQU N4 C1 C2 120.000 3.000
CQU C1 N4 C8 120.000 3.000
CQU N4 C8 H8 120.000 3.000
CQU N4 C8 N10 120.000 3.000
CQU H8 C8 N10 120.000 3.000
CQU C1 C2 C5 120.000 3.000
CQU C1 C2 C6 132.000 3.000
CQU C5 C2 C6 120.000 3.000
CQU C2 C5 N10 120.000 3.000
CQU C2 C5 N9 108.000 3.000
CQU N10 C5 N9 132.000 3.000
CQU C5 N10 C8 120.000 3.000
CQU C5 N9 HN9 126.000 3.000
CQU C5 N9 C11 108.000 3.000
CQU HN9 N9 C11 126.000 3.000
CQU N9 C11 H11 126.000 3.000
CQU N9 C11 C6 108.000 3.000
CQU H11 C11 C6 126.000 3.000
CQU C11 C6 H6 126.000 3.000
CQU C11 C6 C2 108.000 3.000
CQU H6 C6 C2 108.000 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
CQU var_1 H22B C22 C21 N20 149.656 20.000 1
CQU CONST_1 C22 C21 N18 C14 180.000 0.000 0
CQU CONST_2 C22 C21 N20 N17 180.000 0.000 0
CQU CONST_3 C21 N20 N17 C14 0.000 0.000 0
CQU CONST_4 N20 N17 C14 C12 180.000 0.000 0
CQU CONST_5 N17 C14 N18 C21 0.000 0.000 0
CQU var_2 N17 C14 C12 C7 0.196 20.000 1
CQU CONST_6 C14 C12 C15 C19 180.000 0.000 0
CQU CONST_7 C12 C15 C19 C16 0.000 0.000 0
CQU CONST_8 C15 C19 C16 C13 0.000 0.000 0
CQU CONST_9 C19 C16 C13 C7 0.000 0.000 0
CQU CONST_10 C14 C12 C7 N3 0.000 0.000 0
CQU CONST_11 C12 C7 C13 C16 0.000 0.000 0
CQU var_3 C12 C7 N3 C1 148.091 20.000 1
CQU var_4 C7 N3 C1 C2 173.982 20.000 1
CQU CONST_12 N3 C1 N4 C8 180.000 0.000 0
CQU CONST_13 C1 N4 C8 N10 0.000 0.000 0
CQU CONST_14 N4 C8 N10 C5 0.000 0.000 0
CQU CONST_15 N3 C1 C2 C5 180.000 0.000 0
CQU CONST_16 C1 C2 C5 N9 180.000 0.000 0
CQU CONST_17 C2 C5 N10 C8 0.000 0.000 0
CQU CONST_18 C2 C5 N9 C11 0.000 0.000 0
CQU CONST_19 C5 N9 C11 C6 0.000 0.000 0
CQU CONST_20 N9 C11 C6 C2 0.000 0.000 0
CQU CONST_21 C11 C6 C2 C1 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
CQU plan-1 N3 0.020
CQU plan-1 C7 0.020
CQU plan-1 C1 0.020
CQU plan-1 HN3 0.020
CQU plan-2 C7 0.020
CQU plan-2 N3 0.020
CQU plan-2 C13 0.020
CQU plan-2 C12 0.020
CQU plan-2 C16 0.020
CQU plan-2 C19 0.020
CQU plan-2 C15 0.020
CQU plan-2 H13 0.020
CQU plan-2 H16 0.020
CQU plan-2 H19 0.020
CQU plan-2 C14 0.020
CQU plan-2 H15 0.020
CQU plan-2 HN3 0.020
CQU plan-3 C6 0.020
CQU plan-3 C2 0.020
CQU plan-3 C11 0.020
CQU plan-3 H6 0.020
CQU plan-3 N9 0.020
CQU plan-3 C1 0.020
CQU plan-3 C5 0.020
CQU plan-3 N10 0.020
CQU plan-3 HN9 0.020
CQU plan-3 H11 0.020
CQU plan-3 C8 0.020
CQU plan-3 N4 0.020
CQU plan-3 H8 0.020
CQU plan-3 N3 0.020
CQU plan-3 HN3 0.020
CQU plan-4 C21 0.020
CQU plan-4 C22 0.020
CQU plan-4 N18 0.020
CQU plan-4 N20 0.020
CQU plan-4 N17 0.020
CQU plan-4 C14 0.020
CQU plan-4 HN18 0.020
CQU plan-4 C12 0.020
# ------------------------------------------------------
|
