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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
LZ0 LZ0 '[1-(2-oxoethyl)-1H-1,2,3-triazol-5-y' non-polymer 37 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZ0
#
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
LZ0 "O1'" O O 0.000 0.000 0.000 0.000
LZ0 "C5'" C C1 0.000 -0.403 0.746 0.891
LZ0 H1A H H 0.000 -0.409 1.815 0.759
LZ0 "C4'" C CH2 0.000 -0.889 0.119 2.175
LZ0 "H4'1" H H 0.000 -1.827 -0.414 2.008
LZ0 "H4'2" H H 0.000 -1.038 0.884 2.941
LZ0 "N1'" N NR5 0.000 0.132 -0.820 2.617
LZ0 "N2'" N NRD5 0.000 1.081 -0.349 3.549
LZ0 "N3'" N NRD5 0.000 1.938 -1.454 3.798
LZ0 "C2'" C CR15 0.000 1.518 -2.502 3.015
LZ0 "H2'" H H 0.000 1.975 -3.483 2.968
LZ0 "C1'" C CR5 0.000 0.395 -2.080 2.287
LZ0 "C3'" C CH2 0.000 -0.287 -3.059 1.357
LZ0 "H3'1" H H 0.000 0.200 -4.018 1.543
LZ0 "H3'2" H H 0.000 -0.040 -2.716 0.350
LZ0 O1 O O2 0.000 -1.647 -3.204 1.471
LZ0 C1 C CH1 0.000 -1.928 -3.849 2.726
LZ0 H1 H H 0.000 -1.346 -3.346 3.510
LZ0 O5 O O2 0.000 -1.530 -5.220 2.681
LZ0 C5 C CH1 0.000 -2.294 -6.029 1.795
LZ0 H5 H H 0.000 -2.206 -5.618 0.779
LZ0 C6 C CH3 0.000 -1.711 -7.434 1.802
LZ0 H6C3 H H 0.000 -0.876 -7.465 2.452
LZ0 H6C2 H H 0.000 -2.446 -8.119 2.137
LZ0 H6C1 H H 0.000 -1.406 -7.694 0.822
LZ0 C4 C CH1 0.000 -3.782 -6.016 2.206
LZ0 H4 H H 0.000 -4.356 -6.617 1.486
LZ0 O4 O OH1 0.000 -3.932 -6.588 3.514
LZ0 HC H H 0.000 -4.080 -7.541 3.435
LZ0 C3 C CH1 0.000 -4.333 -4.591 2.211
LZ0 H3 H H 0.000 -4.384 -4.207 1.182
LZ0 O3 O OH1 0.000 -5.646 -4.589 2.797
LZ0 HB H H 0.000 -5.571 -4.666 3.759
LZ0 C2 C CH1 0.000 -3.433 -3.687 3.057
LZ0 H2 H H 0.000 -3.576 -3.963 4.111
LZ0 O2 O OH1 0.000 -3.872 -2.332 2.897
LZ0 HA H H 0.000 -4.101 -1.962 3.760
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
LZ0 "O1'" n/a "C5'" START
LZ0 "C5'" "O1'" "C4'" .
LZ0 H1A "C5'" . .
LZ0 "C4'" "C5'" "N1'" .
LZ0 "H4'1" "C4'" . .
LZ0 "H4'2" "C4'" . .
LZ0 "N1'" "C4'" "N2'" .
LZ0 "N2'" "N1'" "N3'" .
LZ0 "N3'" "N2'" "C2'" .
LZ0 "C2'" "N3'" "C1'" .
LZ0 "H2'" "C2'" . .
LZ0 "C1'" "C2'" "C3'" .
LZ0 "C3'" "C1'" O1 .
LZ0 "H3'1" "C3'" . .
LZ0 "H3'2" "C3'" . .
LZ0 O1 "C3'" C1 .
LZ0 C1 O1 O5 .
LZ0 H1 C1 . .
LZ0 O5 C1 C5 .
LZ0 C5 O5 C4 .
LZ0 H5 C5 . .
LZ0 C6 C5 H6C1 .
LZ0 H6C3 C6 . .
LZ0 H6C2 C6 . .
LZ0 H6C1 C6 . .
LZ0 C4 C5 C3 .
LZ0 H4 C4 . .
LZ0 O4 C4 HC .
LZ0 HC O4 . .
LZ0 C3 C4 C2 .
LZ0 H3 C3 . .
LZ0 O3 C3 HB .
LZ0 HB O3 . .
LZ0 C2 C3 O2 .
LZ0 H2 C2 . .
LZ0 O2 C2 HA .
LZ0 HA O2 . END
LZ0 C1 C2 . ADD
LZ0 "N1'" "C1'" . 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
LZ0 C1 C2 single 1.524 0.020
LZ0 C1 O1 single 1.426 0.020
LZ0 O5 C1 single 1.426 0.020
LZ0 C2 C3 single 1.524 0.020
LZ0 O2 C2 single 1.432 0.020
LZ0 C3 C4 single 1.524 0.020
LZ0 O3 C3 single 1.432 0.020
LZ0 C4 C5 single 1.524 0.020
LZ0 O4 C4 single 1.432 0.020
LZ0 C6 C5 single 1.524 0.020
LZ0 C5 O5 single 1.426 0.020
LZ0 O1 "C3'" single 1.426 0.020
LZ0 "C5'" "O1'" double 1.220 0.020
LZ0 "C4'" "C5'" single 1.510 0.020
LZ0 "N1'" "C4'" single 1.462 0.020
LZ0 "N1'" "C1'" single 1.337 0.020
LZ0 "N2'" "N1'" single 1.402 0.020
LZ0 "C3'" "C1'" single 1.510 0.020
LZ0 "C1'" "C2'" double 1.387 0.020
LZ0 "C2'" "N3'" single 1.350 0.020
LZ0 "N3'" "N2'" double 1.404 0.020
LZ0 H1 C1 single 1.099 0.020
LZ0 H2 C2 single 1.099 0.020
LZ0 H3 C3 single 1.099 0.020
LZ0 HA O2 single 0.967 0.020
LZ0 H4 C4 single 1.099 0.020
LZ0 HB O3 single 0.967 0.020
LZ0 H5 C5 single 1.099 0.020
LZ0 HC O4 single 0.967 0.020
LZ0 H6C1 C6 single 1.059 0.020
LZ0 H6C2 C6 single 1.059 0.020
LZ0 H6C3 C6 single 1.059 0.020
LZ0 "H3'1" "C3'" single 1.092 0.020
LZ0 "H3'2" "C3'" single 1.092 0.020
LZ0 "H4'1" "C4'" single 1.092 0.020
LZ0 "H4'2" "C4'" single 1.092 0.020
LZ0 "H2'" "C2'" single 1.083 0.020
LZ0 H1A "C5'" single 1.077 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
LZ0 "O1'" "C5'" H1A 123.000 3.000
LZ0 "O1'" "C5'" "C4'" 120.500 3.000
LZ0 H1A "C5'" "C4'" 120.000 3.000
LZ0 "C5'" "C4'" "H4'1" 109.470 3.000
LZ0 "C5'" "C4'" "H4'2" 109.470 3.000
LZ0 "C5'" "C4'" "N1'" 109.500 3.000
LZ0 "H4'1" "C4'" "H4'2" 107.900 3.000
LZ0 "H4'1" "C4'" "N1'" 109.500 3.000
LZ0 "H4'2" "C4'" "N1'" 109.500 3.000
LZ0 "C4'" "N1'" "N2'" 108.000 3.000
LZ0 "C4'" "N1'" "C1'" 126.000 3.000
LZ0 "N2'" "N1'" "C1'" 108.000 3.000
LZ0 "N1'" "N2'" "N3'" 108.000 3.000
LZ0 "N2'" "N3'" "C2'" 108.000 3.000
LZ0 "N3'" "C2'" "H2'" 126.000 3.000
LZ0 "N3'" "C2'" "C1'" 108.000 3.000
LZ0 "H2'" "C2'" "C1'" 126.000 3.000
LZ0 "C2'" "C1'" "C3'" 126.000 3.000
LZ0 "C2'" "C1'" "N1'" 108.000 3.000
LZ0 "C3'" "C1'" "N1'" 126.000 3.000
LZ0 "C1'" "C3'" "H3'1" 109.470 3.000
LZ0 "C1'" "C3'" "H3'2" 109.470 3.000
LZ0 "C1'" "C3'" O1 109.500 3.000
LZ0 "H3'1" "C3'" "H3'2" 107.900 3.000
LZ0 "H3'1" "C3'" O1 109.470 3.000
LZ0 "H3'2" "C3'" O1 109.470 3.000
LZ0 "C3'" O1 C1 111.800 3.000
LZ0 O1 C1 H1 109.470 3.000
LZ0 O1 C1 O5 109.470 3.000
LZ0 O1 C1 C2 109.470 3.000
LZ0 H1 C1 O5 109.470 3.000
LZ0 H1 C1 C2 108.340 3.000
LZ0 O5 C1 C2 109.470 3.000
LZ0 C1 O5 C5 111.800 3.000
LZ0 O5 C5 H5 109.470 3.000
LZ0 O5 C5 C6 109.470 3.000
LZ0 O5 C5 C4 109.470 3.000
LZ0 H5 C5 C6 108.340 3.000
LZ0 H5 C5 C4 108.340 3.000
LZ0 C6 C5 C4 111.000 3.000
LZ0 C5 C6 H6C3 109.470 3.000
LZ0 C5 C6 H6C2 109.470 3.000
LZ0 C5 C6 H6C1 109.470 3.000
LZ0 H6C3 C6 H6C2 109.470 3.000
LZ0 H6C3 C6 H6C1 109.470 3.000
LZ0 H6C2 C6 H6C1 109.470 3.000
LZ0 C5 C4 H4 108.340 3.000
LZ0 C5 C4 O4 109.470 3.000
LZ0 C5 C4 C3 111.000 3.000
LZ0 H4 C4 O4 109.470 3.000
LZ0 H4 C4 C3 108.340 3.000
LZ0 O4 C4 C3 109.470 3.000
LZ0 C4 O4 HC 109.470 3.000
LZ0 C4 C3 H3 108.340 3.000
LZ0 C4 C3 O3 109.470 3.000
LZ0 C4 C3 C2 111.000 3.000
LZ0 H3 C3 O3 109.470 3.000
LZ0 H3 C3 C2 108.340 3.000
LZ0 O3 C3 C2 109.470 3.000
LZ0 C3 O3 HB 109.470 3.000
LZ0 C3 C2 H2 108.340 3.000
LZ0 C3 C2 O2 109.470 3.000
LZ0 C3 C2 C1 111.000 3.000
LZ0 H2 C2 O2 109.470 3.000
LZ0 H2 C2 C1 108.340 3.000
LZ0 O2 C2 C1 109.470 3.000
LZ0 C2 O2 HA 109.470 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
LZ0 var_1 "O1'" "C5'" "C4'" "N1'" 49.923 20.000 1
LZ0 var_2 "C5'" "C4'" "N1'" "N2'" 94.753 20.000 1
LZ0 CONST_1 "C4'" "N1'" "C1'" "C2'" 180.000 0.000 0
LZ0 CONST_2 "C4'" "N1'" "N2'" "N3'" 180.000 0.000 0
LZ0 CONST_3 "N1'" "N2'" "N3'" "C2'" 0.000 0.000 0
LZ0 CONST_4 "N2'" "N3'" "C2'" "C1'" 0.000 0.000 0
LZ0 CONST_5 "N3'" "C2'" "C1'" "C3'" 180.000 0.000 0
LZ0 var_3 "C2'" "C1'" "C3'" O1 129.524 20.000 2
LZ0 var_4 "C1'" "C3'" O1 C1 -68.784 20.000 1
LZ0 var_5 "C3'" O1 C1 O5 -71.221 20.000 1
LZ0 var_6 O1 C1 C2 C3 60.000 20.000 3
LZ0 var_7 O1 C1 O5 C5 -60.000 20.000 1
LZ0 var_8 C1 O5 C5 C4 -60.000 20.000 1
LZ0 var_9 O5 C5 C6 H6C1 -120.659 20.000 3
LZ0 var_10 O5 C5 C4 C3 60.000 20.000 3
LZ0 var_11 C5 C4 O4 HC -90.260 20.000 1
LZ0 var_12 C5 C4 C3 C2 -60.000 20.000 3
LZ0 var_13 C4 C3 O3 HB 76.337 20.000 1
LZ0 var_14 C4 C3 C2 O2 180.000 20.000 3
LZ0 var_15 C3 C2 O2 HA 122.098 20.000 1
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
LZ0 chir_01 C1 C2 O1 O5 positiv
LZ0 chir_02 C2 C1 C3 O2 positiv
LZ0 chir_03 C3 C2 C4 O3 negativ
LZ0 chir_04 C4 C3 C5 O4 negativ
LZ0 chir_05 C5 C4 C6 O5 positiv
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
LZ0 plan-1 "C5'" 0.020
LZ0 plan-1 "O1'" 0.020
LZ0 plan-1 "C4'" 0.020
LZ0 plan-1 H1A 0.020
LZ0 plan-2 "N1'" 0.020
LZ0 plan-2 "C4'" 0.020
LZ0 plan-2 "C1'" 0.020
LZ0 plan-2 "N2'" 0.020
LZ0 plan-2 "C2'" 0.020
LZ0 plan-2 "N3'" 0.020
LZ0 plan-2 "C3'" 0.020
LZ0 plan-2 "H2'" 0.020
# ------------------------------------------------------
|
