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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
DL8 DL8 'N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)A' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DL8
#
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
DL8 O7 O O 0.000 0.000 0.000 0.000
DL8 C7 C C 0.000 -0.642 -0.693 0.761
DL8 N1 N NH1 0.000 -1.853 -1.156 0.391
DL8 HN1 H H 0.000 -2.389 -1.732 1.025
DL8 C1 C CH1 0.000 -2.393 -0.823 -0.929
DL8 H1 H H 0.000 -1.567 -0.601 -1.619
DL8 C2 C CH1 0.000 -3.201 -2.008 -1.465
DL8 H2 H H 0.000 -4.003 -2.256 -0.756
DL8 O2 O OH1 0.000 -2.341 -3.136 -1.628
DL8 HO2 H H 0.000 -1.952 -3.370 -0.774
DL8 C3 C CH1 0.000 -3.813 -1.629 -2.817
DL8 H3 H H 0.000 -3.011 -1.429 -3.541
DL8 O3 O OH1 0.000 -4.628 -2.703 -3.289
DL8 HO3 H H 0.000 -4.085 -3.495 -3.399
DL8 C4 C CH1 0.000 -4.671 -0.372 -2.643
DL8 H4 H H 0.000 -5.503 -0.587 -1.958
DL8 O4 O OH1 0.000 -5.188 0.033 -3.912
DL8 HO4 H H 0.000 -5.733 -0.677 -4.278
DL8 C5 C CH1 0.000 -3.806 0.750 -2.062
DL8 H5 H H 0.000 -2.999 0.992 -2.767
DL8 C6 C CH2 0.000 -4.670 1.991 -1.829
DL8 H61 H H 0.000 -5.418 1.774 -1.064
DL8 H62 H H 0.000 -5.171 2.264 -2.760
DL8 O6 O OH1 0.000 -3.843 3.073 -1.396
DL8 HO6 H H 0.000 -4.389 3.857 -1.249
DL8 O5 O O2 0.000 -3.243 0.321 -0.820
DL8 C8 C CH2 0.000 -0.086 -1.036 2.118
DL8 H81 H H 0.000 0.004 -2.121 2.210
DL8 H82 H H 0.000 -0.760 -0.662 2.892
DL8 N2 N NR5 0.000 1.233 -0.419 2.277
DL8 C9 C CR15 0.000 1.604 0.404 3.283
DL8 H9 H H 0.000 0.994 0.730 4.117
DL8 N3 N NRD5 0.000 2.232 -0.565 1.479
DL8 N4 N NRD5 0.000 3.244 0.111 1.896
DL8 C10 C CR5 0.000 2.904 0.741 3.036
DL8 C11 C CR6 0.000 3.766 1.628 3.856
DL8 C12 C CR16 0.000 5.081 1.876 3.468
DL8 H12 H H 0.000 5.476 1.421 2.569
DL8 C16 C CR16 0.000 3.264 2.216 5.014
DL8 H16 H H 0.000 2.242 2.026 5.319
DL8 C15 C CR16 0.000 4.069 3.041 5.772
DL8 H15 H H 0.000 3.679 3.498 6.673
DL8 C14 C CR16 0.000 5.375 3.284 5.384
DL8 H14 H H 0.000 6.004 3.932 5.981
DL8 C13 C CR16 0.000 5.879 2.703 4.234
DL8 H13 H H 0.000 6.902 2.896 3.934
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
DL8 O7 n/a C7 START
DL8 C7 O7 C8 .
DL8 N1 C7 C1 .
DL8 HN1 N1 . .
DL8 C1 N1 C2 .
DL8 H1 C1 . .
DL8 C2 C1 C3 .
DL8 H2 C2 . .
DL8 O2 C2 HO2 .
DL8 HO2 O2 . .
DL8 C3 C2 C4 .
DL8 H3 C3 . .
DL8 O3 C3 HO3 .
DL8 HO3 O3 . .
DL8 C4 C3 C5 .
DL8 H4 C4 . .
DL8 O4 C4 HO4 .
DL8 HO4 O4 . .
DL8 C5 C4 O5 .
DL8 H5 C5 . .
DL8 C6 C5 O6 .
DL8 H61 C6 . .
DL8 H62 C6 . .
DL8 O6 C6 HO6 .
DL8 HO6 O6 . .
DL8 O5 C5 . .
DL8 C8 C7 N2 .
DL8 H81 C8 . .
DL8 H82 C8 . .
DL8 N2 C8 N3 .
DL8 C9 N2 H9 .
DL8 H9 C9 . .
DL8 N3 N2 N4 .
DL8 N4 N3 C10 .
DL8 C10 N4 C11 .
DL8 C11 C10 C16 .
DL8 C12 C11 H12 .
DL8 H12 C12 . .
DL8 C16 C11 C15 .
DL8 H16 C16 . .
DL8 C15 C16 C14 .
DL8 H15 C15 . .
DL8 C14 C15 C13 .
DL8 H14 C14 . .
DL8 C13 C14 H13 .
DL8 H13 C13 . END
DL8 C12 C13 . ADD
DL8 C10 C9 . ADD
DL8 C1 O5 . 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
DL8 C12 C11 double 1.390 0.020
DL8 C12 C13 single 1.390 0.020
DL8 H12 C12 single 1.083 0.020
DL8 C13 C14 double 1.390 0.020
DL8 H13 C13 single 1.083 0.020
DL8 C14 C15 single 1.390 0.020
DL8 H14 C14 single 1.083 0.020
DL8 C15 C16 double 1.390 0.020
DL8 H15 C15 single 1.083 0.020
DL8 C16 C11 single 1.390 0.020
DL8 H16 C16 single 1.083 0.020
DL8 C11 C10 single 1.490 0.020
DL8 C10 C9 double 1.387 0.020
DL8 C10 N4 single 1.350 0.020
DL8 C9 N2 single 1.337 0.020
DL8 H9 C9 single 1.083 0.020
DL8 N4 N3 double 1.404 0.020
DL8 N3 N2 single 1.402 0.020
DL8 N2 C8 single 1.462 0.020
DL8 C8 C7 single 1.510 0.020
DL8 H81 C8 single 1.092 0.020
DL8 H82 C8 single 1.092 0.020
DL8 N1 C7 single 1.330 0.020
DL8 C7 O7 double 1.220 0.020
DL8 C1 N1 single 1.450 0.020
DL8 HN1 N1 single 1.010 0.020
DL8 C2 C1 single 1.524 0.020
DL8 C1 O5 single 1.426 0.020
DL8 H1 C1 single 1.099 0.020
DL8 O5 C5 single 1.426 0.020
DL8 C5 C4 single 1.524 0.020
DL8 C6 C5 single 1.524 0.020
DL8 H5 C5 single 1.099 0.020
DL8 O6 C6 single 1.432 0.020
DL8 H61 C6 single 1.092 0.020
DL8 H62 C6 single 1.092 0.020
DL8 HO6 O6 single 0.967 0.020
DL8 O4 C4 single 1.432 0.020
DL8 C4 C3 single 1.524 0.020
DL8 H4 C4 single 1.099 0.020
DL8 HO4 O4 single 0.967 0.020
DL8 O3 C3 single 1.432 0.020
DL8 C3 C2 single 1.524 0.020
DL8 H3 C3 single 1.099 0.020
DL8 HO3 O3 single 0.967 0.020
DL8 O2 C2 single 1.432 0.020
DL8 H2 C2 single 1.099 0.020
DL8 HO2 O2 single 0.967 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
DL8 O7 C7 N1 123.000 3.000
DL8 O7 C7 C8 120.500 3.000
DL8 N1 C7 C8 116.500 3.000
DL8 C7 N1 HN1 120.000 3.000
DL8 C7 N1 C1 121.500 3.000
DL8 HN1 N1 C1 118.500 3.000
DL8 N1 C1 H1 108.550 3.000
DL8 N1 C1 C2 110.000 3.000
DL8 N1 C1 O5 109.500 3.000
DL8 H1 C1 C2 108.340 3.000
DL8 H1 C1 O5 109.470 3.000
DL8 C2 C1 O5 109.470 3.000
DL8 C1 C2 H2 108.340 3.000
DL8 C1 C2 O2 109.470 3.000
DL8 C1 C2 C3 111.000 3.000
DL8 H2 C2 O2 109.470 3.000
DL8 H2 C2 C3 108.340 3.000
DL8 O2 C2 C3 109.470 3.000
DL8 C2 O2 HO2 109.470 3.000
DL8 C2 C3 H3 108.340 3.000
DL8 C2 C3 O3 109.470 3.000
DL8 C2 C3 C4 111.000 3.000
DL8 H3 C3 O3 109.470 3.000
DL8 H3 C3 C4 108.340 3.000
DL8 O3 C3 C4 109.470 3.000
DL8 C3 O3 HO3 109.470 3.000
DL8 C3 C4 H4 108.340 3.000
DL8 C3 C4 O4 109.470 3.000
DL8 C3 C4 C5 111.000 3.000
DL8 H4 C4 O4 109.470 3.000
DL8 H4 C4 C5 108.340 3.000
DL8 O4 C4 C5 109.470 3.000
DL8 C4 O4 HO4 109.470 3.000
DL8 C4 C5 H5 108.340 3.000
DL8 C4 C5 C6 111.000 3.000
DL8 C4 C5 O5 109.470 3.000
DL8 H5 C5 C6 108.340 3.000
DL8 H5 C5 O5 109.470 3.000
DL8 C6 C5 O5 109.470 3.000
DL8 C5 C6 H61 109.470 3.000
DL8 C5 C6 H62 109.470 3.000
DL8 C5 C6 O6 109.470 3.000
DL8 H61 C6 H62 107.900 3.000
DL8 H61 C6 O6 109.470 3.000
DL8 H62 C6 O6 109.470 3.000
DL8 C6 O6 HO6 109.470 3.000
DL8 C5 O5 C1 111.800 3.000
DL8 C7 C8 H81 109.470 3.000
DL8 C7 C8 H82 109.470 3.000
DL8 C7 C8 N2 109.500 3.000
DL8 H81 C8 H82 107.900 3.000
DL8 H81 C8 N2 109.500 3.000
DL8 H82 C8 N2 109.500 3.000
DL8 C8 N2 C9 126.000 3.000
DL8 C8 N2 N3 108.000 3.000
DL8 C9 N2 N3 108.000 3.000
DL8 N2 C9 H9 126.000 3.000
DL8 N2 C9 C10 108.000 3.000
DL8 H9 C9 C10 126.000 3.000
DL8 N2 N3 N4 108.000 3.000
DL8 N3 N4 C10 108.000 3.000
DL8 N4 C10 C11 126.000 3.000
DL8 N4 C10 C9 108.000 3.000
DL8 C11 C10 C9 126.000 3.000
DL8 C10 C11 C12 120.000 3.000
DL8 C10 C11 C16 120.000 3.000
DL8 C12 C11 C16 120.000 3.000
DL8 C11 C12 H12 120.000 3.000
DL8 C11 C12 C13 120.000 3.000
DL8 H12 C12 C13 120.000 3.000
DL8 C11 C16 H16 120.000 3.000
DL8 C11 C16 C15 120.000 3.000
DL8 H16 C16 C15 120.000 3.000
DL8 C16 C15 H15 120.000 3.000
DL8 C16 C15 C14 120.000 3.000
DL8 H15 C15 C14 120.000 3.000
DL8 C15 C14 H14 120.000 3.000
DL8 C15 C14 C13 120.000 3.000
DL8 H14 C14 C13 120.000 3.000
DL8 C14 C13 H13 120.000 3.000
DL8 C14 C13 C12 120.000 3.000
DL8 H13 C13 C12 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
DL8 CONST_1 O7 C7 N1 C1 0.000 0.000 0
DL8 var_1 C7 N1 C1 C2 144.986 20.000 3
DL8 var_2 N1 C1 O5 C5 180.000 20.000 1
DL8 var_3 N1 C1 C2 C3 180.000 20.000 3
DL8 var_4 C1 C2 O2 HO2 59.981 20.000 1
DL8 var_5 C1 C2 C3 C4 -60.000 20.000 3
DL8 var_6 C2 C3 O3 HO3 -60.440 20.000 1
DL8 var_7 C2 C3 C4 C5 60.000 20.000 3
DL8 var_8 C3 C4 O4 HO4 60.291 20.000 1
DL8 var_9 C3 C4 C5 O5 -60.000 20.000 3
DL8 var_10 C4 C5 C6 O6 -175.085 20.000 3
DL8 var_11 C5 C6 O6 HO6 179.970 20.000 1
DL8 var_12 C4 C5 O5 C1 60.000 20.000 1
DL8 var_13 O7 C7 C8 N2 -0.057 20.000 3
DL8 var_14 C7 C8 N2 N3 -54.776 20.000 1
DL8 CONST_2 C8 N2 C9 C10 180.000 0.000 0
DL8 CONST_3 C8 N2 N3 N4 180.000 0.000 0
DL8 CONST_4 N2 N3 N4 C10 0.000 0.000 0
DL8 CONST_5 N3 N4 C10 C11 180.000 0.000 0
DL8 CONST_6 N4 C10 C9 N2 0.000 0.000 0
DL8 var_15 N4 C10 C11 C16 179.676 20.000 1
DL8 CONST_7 C10 C11 C12 C13 180.000 0.000 0
DL8 CONST_8 C11 C12 C13 C14 0.000 0.000 0
DL8 CONST_9 C10 C11 C16 C15 180.000 0.000 0
DL8 CONST_10 C11 C16 C15 C14 0.000 0.000 0
DL8 CONST_11 C16 C15 C14 C13 0.000 0.000 0
DL8 CONST_12 C15 C14 C13 C12 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DL8 chir_01 C1 N1 O5 C2 positiv
DL8 chir_02 C5 O5 C6 C4 positiv
DL8 chir_03 C4 C5 O4 C3 negativ
DL8 chir_04 C3 C4 O3 C2 positiv
DL8 chir_05 C2 C1 C3 O2 negativ
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
DL8 plan-1 C12 0.020
DL8 plan-1 C13 0.020
DL8 plan-1 C11 0.020
DL8 plan-1 H12 0.020
DL8 plan-1 C14 0.020
DL8 plan-1 C15 0.020
DL8 plan-1 C16 0.020
DL8 plan-1 H13 0.020
DL8 plan-1 H14 0.020
DL8 plan-1 H15 0.020
DL8 plan-1 H16 0.020
DL8 plan-1 C10 0.020
DL8 plan-2 C10 0.020
DL8 plan-2 C11 0.020
DL8 plan-2 C9 0.020
DL8 plan-2 N4 0.020
DL8 plan-2 N3 0.020
DL8 plan-2 N2 0.020
DL8 plan-2 H9 0.020
DL8 plan-2 C8 0.020
DL8 plan-3 C7 0.020
DL8 plan-3 C8 0.020
DL8 plan-3 O7 0.020
DL8 plan-3 N1 0.020
DL8 plan-3 HN1 0.020
DL8 plan-4 N1 0.020
DL8 plan-4 C7 0.020
DL8 plan-4 C1 0.020
DL8 plan-4 HN1 0.020
# ------------------------------------------------------
|
