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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
DLZ DLZ '1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,' non-polymer 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLZ
#
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
DLZ O2 O O 0.000 0.000 0.000 0.000
DLZ C2 C CR6 0.000 -0.731 0.904 0.368
DLZ N3 N NR16 0.000 -0.224 1.845 1.180
DLZ HN3 H H 0.000 0.771 1.787 1.477
DLZ C4 C CR6 0.000 -0.995 2.866 1.616
DLZ O4 O O 0.000 -0.549 3.726 2.354
DLZ N1 N NRD6 0.000 -1.990 0.909 -0.055
DLZ C8 C CR66 0.000 -2.843 1.859 0.304
DLZ C4A C CR66 0.000 -2.399 2.899 1.163
DLZ N5 N NRD6 0.000 -3.229 3.855 1.533
DLZ C5A C CR6 0.000 -4.481 3.854 1.107
DLZ C6 C CH3 0.000 -5.412 4.956 1.544
DLZ H6B H H 0.000 -4.864 5.855 1.661
DLZ H6A H H 0.000 -6.165 5.094 0.812
DLZ H6 H H 0.000 -5.861 4.694 2.467
DLZ N8 N NR6 0.000 -4.138 1.864 -0.125
DLZ C7A C CR6 0.000 -4.950 2.863 0.274
DLZ C7 C CH3 0.000 -6.383 2.892 -0.191
DLZ H7B H H 0.000 -6.694 1.911 -0.438
DLZ H7A H H 0.000 -6.998 3.273 0.583
DLZ H7 H H 0.000 -6.465 3.514 -1.044
DLZ "C1'" C CH2 0.000 -4.634 0.805 -1.008
DLZ "H1'" H H 0.000 -3.800 0.382 -1.572
DLZ "H1'A" H H 0.000 -5.366 1.224 -1.702
DLZ "C2'" C CH1 0.000 -5.293 -0.292 -0.169
DLZ "H2'" H H 0.000 -6.062 0.154 0.477
DLZ "O2'" O OH1 0.000 -4.304 -0.931 0.640
DLZ "HO2'" H H 0.000 -3.590 -1.258 0.076
DLZ "C3'" C CH1 0.000 -5.941 -1.323 -1.095
DLZ "H3'" H H 0.000 -5.173 -1.769 -1.742
DLZ "O3'" O OH1 0.000 -6.931 -0.682 -1.903
DLZ "HO3'" H H 0.000 -7.606 -0.290 -1.333
DLZ "C4'" C CH1 0.000 -6.600 -2.419 -0.256
DLZ "H4'" H H 0.000 -7.368 -1.973 0.391
DLZ "O4'" O OH1 0.000 -5.611 -3.060 0.553
DLZ "HO4'" H H 0.000 -4.934 -3.452 -0.016
DLZ "C5'" C CH2 0.000 -7.248 -3.450 -1.182
DLZ "H5'" H H 0.000 -6.473 -3.955 -1.762
DLZ "H5'A" H H 0.000 -7.939 -2.945 -1.860
DLZ "O5'" O OH1 0.000 -7.961 -4.410 -0.400
DLZ "HO5'" H H 0.000 -8.371 -5.061 -0.986
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
DLZ O2 n/a C2 START
DLZ C2 O2 N1 .
DLZ N3 C2 C4 .
DLZ HN3 N3 . .
DLZ C4 N3 O4 .
DLZ O4 C4 . .
DLZ N1 C2 C8 .
DLZ C8 N1 N8 .
DLZ C4A C8 N5 .
DLZ N5 C4A C5A .
DLZ C5A N5 C6 .
DLZ C6 C5A H6 .
DLZ H6B C6 . .
DLZ H6A C6 . .
DLZ H6 C6 . .
DLZ N8 C8 "C1'" .
DLZ C7A N8 C7 .
DLZ C7 C7A H7 .
DLZ H7B C7 . .
DLZ H7A C7 . .
DLZ H7 C7 . .
DLZ "C1'" N8 "C2'" .
DLZ "H1'" "C1'" . .
DLZ "H1'A" "C1'" . .
DLZ "C2'" "C1'" "C3'" .
DLZ "H2'" "C2'" . .
DLZ "O2'" "C2'" "HO2'" .
DLZ "HO2'" "O2'" . .
DLZ "C3'" "C2'" "C4'" .
DLZ "H3'" "C3'" . .
DLZ "O3'" "C3'" "HO3'" .
DLZ "HO3'" "O3'" . .
DLZ "C4'" "C3'" "C5'" .
DLZ "H4'" "C4'" . .
DLZ "O4'" "C4'" "HO4'" .
DLZ "HO4'" "O4'" . .
DLZ "C5'" "C4'" "O5'" .
DLZ "H5'" "C5'" . .
DLZ "H5'A" "C5'" . .
DLZ "O5'" "C5'" "HO5'" .
DLZ "HO5'" "O5'" . END
DLZ C7A C5A . ADD
DLZ C4A C4 . 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
DLZ C7 C7A single 1.506 0.020
DLZ C7A C5A double 1.487 0.020
DLZ C7A N8 single 1.410 0.020
DLZ C6 C5A single 1.506 0.020
DLZ C5A N5 single 1.350 0.020
DLZ N5 C4A double 1.350 0.020
DLZ C4A C4 single 1.490 0.020
DLZ C4A C8 single 1.490 0.020
DLZ O4 C4 double 1.250 0.020
DLZ C4 N3 single 1.337 0.020
DLZ N3 C2 single 1.337 0.020
DLZ C2 O2 double 1.250 0.020
DLZ N1 C2 single 1.350 0.020
DLZ C8 N1 double 1.350 0.020
DLZ N8 C8 single 1.410 0.020
DLZ "C1'" N8 single 1.465 0.020
DLZ "C2'" "C1'" single 1.524 0.020
DLZ "O2'" "C2'" single 1.432 0.020
DLZ "C3'" "C2'" single 1.524 0.020
DLZ "O3'" "C3'" single 1.432 0.020
DLZ "C4'" "C3'" single 1.524 0.020
DLZ "O4'" "C4'" single 1.432 0.020
DLZ "C5'" "C4'" single 1.524 0.020
DLZ "O5'" "C5'" single 1.432 0.020
DLZ H7 C7 single 1.059 0.020
DLZ H7A C7 single 1.059 0.020
DLZ H7B C7 single 1.059 0.020
DLZ H6 C6 single 1.059 0.020
DLZ H6A C6 single 1.059 0.020
DLZ H6B C6 single 1.059 0.020
DLZ HN3 N3 single 1.040 0.020
DLZ "H1'" "C1'" single 1.092 0.020
DLZ "H1'A" "C1'" single 1.092 0.020
DLZ "H2'" "C2'" single 1.099 0.020
DLZ "HO2'" "O2'" single 0.967 0.020
DLZ "H3'" "C3'" single 1.099 0.020
DLZ "HO3'" "O3'" single 0.967 0.020
DLZ "H4'" "C4'" single 1.099 0.020
DLZ "HO4'" "O4'" single 0.967 0.020
DLZ "H5'" "C5'" single 1.092 0.020
DLZ "H5'A" "C5'" single 1.092 0.020
DLZ "HO5'" "O5'" 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
DLZ O2 C2 N3 120.000 3.000
DLZ O2 C2 N1 120.000 3.000
DLZ N3 C2 N1 120.000 3.000
DLZ C2 N3 HN3 120.000 3.000
DLZ C2 N3 C4 120.000 3.000
DLZ HN3 N3 C4 120.000 3.000
DLZ N3 C4 O4 120.000 3.000
DLZ N3 C4 C4A 120.000 3.000
DLZ O4 C4 C4A 120.000 3.000
DLZ C2 N1 C8 120.000 3.000
DLZ N1 C8 C4A 120.000 3.000
DLZ N1 C8 N8 120.000 3.000
DLZ C4A C8 N8 120.000 3.000
DLZ C8 C4A N5 120.000 3.000
DLZ C8 C4A C4 120.000 3.000
DLZ N5 C4A C4 120.000 3.000
DLZ C4A N5 C5A 120.000 3.000
DLZ N5 C5A C6 120.000 3.000
DLZ N5 C5A C7A 120.000 3.000
DLZ C6 C5A C7A 120.000 3.000
DLZ C5A C6 H6B 109.470 3.000
DLZ C5A C6 H6A 109.470 3.000
DLZ C5A C6 H6 109.470 3.000
DLZ H6B C6 H6A 109.470 3.000
DLZ H6B C6 H6 109.470 3.000
DLZ H6A C6 H6 109.470 3.000
DLZ C8 N8 C7A 120.000 3.000
DLZ C8 N8 "C1'" 120.000 3.000
DLZ C7A N8 "C1'" 120.000 3.000
DLZ N8 C7A C7 120.000 3.000
DLZ N8 C7A C5A 120.000 3.000
DLZ C7 C7A C5A 120.000 3.000
DLZ C7A C7 H7B 109.470 3.000
DLZ C7A C7 H7A 109.470 3.000
DLZ C7A C7 H7 109.470 3.000
DLZ H7B C7 H7A 109.470 3.000
DLZ H7B C7 H7 109.470 3.000
DLZ H7A C7 H7 109.470 3.000
DLZ N8 "C1'" "H1'" 109.470 3.000
DLZ N8 "C1'" "H1'A" 109.470 3.000
DLZ N8 "C1'" "C2'" 109.470 3.000
DLZ "H1'" "C1'" "H1'A" 107.900 3.000
DLZ "H1'" "C1'" "C2'" 109.470 3.000
DLZ "H1'A" "C1'" "C2'" 109.470 3.000
DLZ "C1'" "C2'" "H2'" 108.340 3.000
DLZ "C1'" "C2'" "O2'" 109.470 3.000
DLZ "C1'" "C2'" "C3'" 111.000 3.000
DLZ "H2'" "C2'" "O2'" 109.470 3.000
DLZ "H2'" "C2'" "C3'" 108.340 3.000
DLZ "O2'" "C2'" "C3'" 109.470 3.000
DLZ "C2'" "O2'" "HO2'" 109.470 3.000
DLZ "C2'" "C3'" "H3'" 108.340 3.000
DLZ "C2'" "C3'" "O3'" 109.470 3.000
DLZ "C2'" "C3'" "C4'" 111.000 3.000
DLZ "H3'" "C3'" "O3'" 109.470 3.000
DLZ "H3'" "C3'" "C4'" 108.340 3.000
DLZ "O3'" "C3'" "C4'" 109.470 3.000
DLZ "C3'" "O3'" "HO3'" 109.470 3.000
DLZ "C3'" "C4'" "H4'" 108.340 3.000
DLZ "C3'" "C4'" "O4'" 109.470 3.000
DLZ "C3'" "C4'" "C5'" 111.000 3.000
DLZ "H4'" "C4'" "O4'" 109.470 3.000
DLZ "H4'" "C4'" "C5'" 108.340 3.000
DLZ "O4'" "C4'" "C5'" 109.470 3.000
DLZ "C4'" "O4'" "HO4'" 109.470 3.000
DLZ "C4'" "C5'" "H5'" 109.470 3.000
DLZ "C4'" "C5'" "H5'A" 109.470 3.000
DLZ "C4'" "C5'" "O5'" 109.470 3.000
DLZ "H5'" "C5'" "H5'A" 107.900 3.000
DLZ "H5'" "C5'" "O5'" 109.470 3.000
DLZ "H5'A" "C5'" "O5'" 109.470 3.000
DLZ "C5'" "O5'" "HO5'" 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
DLZ CONST_1 O2 C2 N3 C4 180.000 0.000 0
DLZ CONST_2 C2 N3 C4 O4 180.000 0.000 0
DLZ CONST_3 O2 C2 N1 C8 180.000 0.000 0
DLZ CONST_4 C2 N1 C8 N8 180.000 0.000 0
DLZ CONST_5 N1 C8 C4A N5 180.000 0.000 0
DLZ CONST_6 C8 C4A C4 N3 0.000 0.000 0
DLZ CONST_7 C8 C4A N5 C5A 0.000 0.000 0
DLZ CONST_8 C4A N5 C5A C6 180.000 0.000 0
DLZ var_1 N5 C5A C6 H6 -87.040 20.000 1
DLZ CONST_9 N1 C8 N8 "C1'" 0.000 0.000 0
DLZ CONST_10 C8 N8 C7A C7 180.000 0.000 0
DLZ CONST_11 N8 C7A C5A N5 0.000 0.000 0
DLZ var_2 N8 C7A C7 H7 -95.432 20.000 1
DLZ var_3 C8 N8 "C1'" "C2'" 94.556 20.000 1
DLZ var_4 N8 "C1'" "C2'" "C3'" 174.055 20.000 3
DLZ var_5 "C1'" "C2'" "O2'" "HO2'" -55.256 20.000 1
DLZ var_6 "C1'" "C2'" "C3'" "C4'" 179.994 20.000 3
DLZ var_7 "C2'" "C3'" "O3'" "HO3'" -60.020 20.000 1
DLZ var_8 "C2'" "C3'" "C4'" "C5'" 180.000 20.000 3
DLZ var_9 "C3'" "C4'" "O4'" "HO4'" -59.965 20.000 1
DLZ var_10 "C3'" "C4'" "C5'" "O5'" -175.013 20.000 3
DLZ var_11 "C4'" "C5'" "O5'" "HO5'" 180.000 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
DLZ chir_01 "C2'" "C1'" "O2'" "C3'" positiv
DLZ chir_02 "C3'" "C2'" "O3'" "C4'" positiv
DLZ chir_03 "C4'" "C3'" "O4'" "C5'" 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
DLZ plan-1 C7A 0.020
DLZ plan-1 C7 0.020
DLZ plan-1 C5A 0.020
DLZ plan-1 N8 0.020
DLZ plan-1 N5 0.020
DLZ plan-1 C6 0.020
DLZ plan-1 C4A 0.020
DLZ plan-1 C4 0.020
DLZ plan-1 C8 0.020
DLZ plan-1 N3 0.020
DLZ plan-1 C2 0.020
DLZ plan-1 N1 0.020
DLZ plan-1 O4 0.020
DLZ plan-1 HN3 0.020
DLZ plan-1 O2 0.020
DLZ plan-1 "C1'" 0.020
# ------------------------------------------------------
|
