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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
ADU ADU '3'-DEOXY-3'-ACETAMIDO-URIDINE ' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADU
#
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
ADU "O8'" O O 0.000 0.000 0.000 0.000
ADU "C8'" C C 0.000 -0.717 -0.171 -0.979
ADU "C9'" C CH3 0.000 -0.127 -0.084 -2.348
ADU "H9'3" H H 0.000 0.624 -0.823 -2.454
ADU "H9'2" H H 0.000 -0.885 -0.244 -3.068
ADU "H9'1" H H 0.000 0.298 0.875 -2.487
ADU "N3'" N NH1 0.000 -2.070 -0.448 -0.966
ADU "HN3'" H H 0.000 -2.544 -0.567 -1.850
ADU "C3'" C CH1 0.000 -2.840 -0.576 0.251
ADU "H3'" H H 0.000 -2.411 0.049 1.047
ADU "C4'" C CH1 0.000 -2.910 -2.035 0.693
ADU "H4'" H H 0.000 -2.006 -2.567 0.365
ADU "C5'" C CH2 0.000 -3.082 -2.192 2.199
ADU "H5'1" H H 0.000 -4.005 -1.704 2.520
ADU "H5'2" H H 0.000 -2.234 -1.742 2.718
ADU "O5'" O OH1 0.000 -3.147 -3.574 2.505
ADU "HO5'" H H 0.000 -3.934 -3.747 3.037
ADU "O4'" O O2 0.000 -4.068 -2.601 0.046
ADU "C2'" C CH1 0.000 -4.305 -0.242 0.039
ADU "H2'" H H 0.000 -4.775 -0.025 1.008
ADU "O2'" O OH1 0.000 -4.518 0.842 -0.843
ADU "HO2'" H H 0.000 -3.713 1.374 -0.893
ADU "C1'" C CH1 0.000 -4.860 -1.542 -0.515
ADU "H1'" H H 0.000 -4.761 -1.549 -1.609
ADU N1 N NR6 0.000 -6.234 -1.747 -0.154
ADU C6 C CR16 0.000 -6.519 -2.342 1.069
ADU H6 H H 0.000 -5.688 -2.629 1.701
ADU C5 C CR16 0.000 -7.754 -2.583 1.513
ADU H5 H H 0.000 -7.908 -3.052 2.477
ADU C4 C CR6 0.000 -8.910 -2.204 0.675
ADU O4 O O 0.000 -10.058 -2.411 1.054
ADU N3 N NR16 0.000 -8.577 -1.614 -0.534
ADU HN3 H H 0.000 -9.368 -1.335 -1.149
ADU C2 C CR6 0.000 -7.286 -1.355 -1.015
ADU O2 O O 0.000 -7.110 -0.821 -2.112
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
ADU "O8'" n/a "C8'" START
ADU "C8'" "O8'" "N3'" .
ADU "C9'" "C8'" "H9'1" .
ADU "H9'3" "C9'" . .
ADU "H9'2" "C9'" . .
ADU "H9'1" "C9'" . .
ADU "N3'" "C8'" "C3'" .
ADU "HN3'" "N3'" . .
ADU "C3'" "N3'" "C2'" .
ADU "H3'" "C3'" . .
ADU "C4'" "C3'" "O4'" .
ADU "H4'" "C4'" . .
ADU "C5'" "C4'" "O5'" .
ADU "H5'1" "C5'" . .
ADU "H5'2" "C5'" . .
ADU "O5'" "C5'" "HO5'" .
ADU "HO5'" "O5'" . .
ADU "O4'" "C4'" . .
ADU "C2'" "C3'" "C1'" .
ADU "H2'" "C2'" . .
ADU "O2'" "C2'" "HO2'" .
ADU "HO2'" "O2'" . .
ADU "C1'" "C2'" N1 .
ADU "H1'" "C1'" . .
ADU N1 "C1'" C6 .
ADU C6 N1 C5 .
ADU H6 C6 . .
ADU C5 C6 C4 .
ADU H5 C5 . .
ADU C4 C5 N3 .
ADU O4 C4 . .
ADU N3 C4 C2 .
ADU HN3 N3 . .
ADU C2 N3 O2 .
ADU O2 C2 . END
ADU N1 C2 . ADD
ADU "C1'" "O4'" . 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
ADU N1 C2 single 1.410 0.020
ADU C6 N1 single 1.337 0.020
ADU N1 "C1'" single 1.465 0.020
ADU O2 C2 double 1.250 0.020
ADU C2 N3 single 1.337 0.020
ADU N3 C4 single 1.337 0.020
ADU HN3 N3 single 1.040 0.020
ADU O4 C4 double 1.250 0.020
ADU C4 C5 single 1.390 0.020
ADU C5 C6 double 1.390 0.020
ADU H5 C5 single 1.083 0.020
ADU H6 C6 single 1.083 0.020
ADU "C1'" "O4'" single 1.426 0.020
ADU "C1'" "C2'" single 1.524 0.020
ADU "H1'" "C1'" single 1.099 0.020
ADU "O4'" "C4'" single 1.426 0.020
ADU "C5'" "C4'" single 1.524 0.020
ADU "C4'" "C3'" single 1.524 0.020
ADU "H4'" "C4'" single 1.099 0.020
ADU "O5'" "C5'" single 1.432 0.020
ADU "H5'1" "C5'" single 1.092 0.020
ADU "H5'2" "C5'" single 1.092 0.020
ADU "HO5'" "O5'" single 0.967 0.020
ADU "C3'" "N3'" single 1.450 0.020
ADU "C2'" "C3'" single 1.524 0.020
ADU "H3'" "C3'" single 1.099 0.020
ADU "N3'" "C8'" single 1.330 0.020
ADU "HN3'" "N3'" single 1.010 0.020
ADU "C8'" "O8'" double 1.220 0.020
ADU "C9'" "C8'" single 1.500 0.020
ADU "H9'1" "C9'" single 1.059 0.020
ADU "H9'2" "C9'" single 1.059 0.020
ADU "H9'3" "C9'" single 1.059 0.020
ADU "O2'" "C2'" single 1.432 0.020
ADU "H2'" "C2'" single 1.099 0.020
ADU "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
ADU "O8'" "C8'" "C9'" 123.000 3.000
ADU "O8'" "C8'" "N3'" 123.000 3.000
ADU "C9'" "C8'" "N3'" 116.500 3.000
ADU "C8'" "C9'" "H9'3" 109.470 3.000
ADU "C8'" "C9'" "H9'2" 109.470 3.000
ADU "C8'" "C9'" "H9'1" 109.470 3.000
ADU "H9'3" "C9'" "H9'2" 109.470 3.000
ADU "H9'3" "C9'" "H9'1" 109.470 3.000
ADU "H9'2" "C9'" "H9'1" 109.470 3.000
ADU "C8'" "N3'" "HN3'" 120.000 3.000
ADU "C8'" "N3'" "C3'" 121.500 3.000
ADU "HN3'" "N3'" "C3'" 118.500 3.000
ADU "N3'" "C3'" "H3'" 108.550 3.000
ADU "N3'" "C3'" "C4'" 110.000 3.000
ADU "N3'" "C3'" "C2'" 110.000 3.000
ADU "H3'" "C3'" "C4'" 108.340 3.000
ADU "H3'" "C3'" "C2'" 108.340 3.000
ADU "C4'" "C3'" "C2'" 111.000 3.000
ADU "C3'" "C4'" "H4'" 108.340 3.000
ADU "C3'" "C4'" "C5'" 111.000 3.000
ADU "C3'" "C4'" "O4'" 109.470 3.000
ADU "H4'" "C4'" "C5'" 108.340 3.000
ADU "H4'" "C4'" "O4'" 109.470 3.000
ADU "C5'" "C4'" "O4'" 109.470 3.000
ADU "C4'" "C5'" "H5'1" 109.470 3.000
ADU "C4'" "C5'" "H5'2" 109.470 3.000
ADU "C4'" "C5'" "O5'" 109.470 3.000
ADU "H5'1" "C5'" "H5'2" 107.900 3.000
ADU "H5'1" "C5'" "O5'" 109.470 3.000
ADU "H5'2" "C5'" "O5'" 109.470 3.000
ADU "C5'" "O5'" "HO5'" 109.470 3.000
ADU "C4'" "O4'" "C1'" 111.800 3.000
ADU "C3'" "C2'" "H2'" 108.340 3.000
ADU "C3'" "C2'" "O2'" 109.470 3.000
ADU "C3'" "C2'" "C1'" 111.000 3.000
ADU "H2'" "C2'" "O2'" 109.470 3.000
ADU "H2'" "C2'" "C1'" 108.340 3.000
ADU "O2'" "C2'" "C1'" 109.470 3.000
ADU "C2'" "O2'" "HO2'" 109.470 3.000
ADU "C2'" "C1'" "H1'" 108.340 3.000
ADU "C2'" "C1'" N1 109.470 3.000
ADU "C2'" "C1'" "O4'" 109.470 3.000
ADU "H1'" "C1'" N1 109.470 3.000
ADU "H1'" "C1'" "O4'" 109.470 3.000
ADU N1 "C1'" "O4'" 109.470 3.000
ADU "C1'" N1 C6 120.000 3.000
ADU "C1'" N1 C2 120.000 3.000
ADU C6 N1 C2 120.000 3.000
ADU N1 C6 H6 120.000 3.000
ADU N1 C6 C5 120.000 3.000
ADU H6 C6 C5 120.000 3.000
ADU C6 C5 H5 120.000 3.000
ADU C6 C5 C4 120.000 3.000
ADU H5 C5 C4 120.000 3.000
ADU C5 C4 O4 120.000 3.000
ADU C5 C4 N3 120.000 3.000
ADU O4 C4 N3 120.000 3.000
ADU C4 N3 HN3 120.000 3.000
ADU C4 N3 C2 120.000 3.000
ADU HN3 N3 C2 120.000 3.000
ADU N3 C2 O2 120.000 3.000
ADU N3 C2 N1 120.000 3.000
ADU O2 C2 N1 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
ADU var_1 "O8'" "C8'" "C9'" "H9'1" -59.260 20.000 1
ADU CONST_1 "O8'" "C8'" "N3'" "C3'" 0.000 0.000 0
ADU var_2 "C8'" "N3'" "C3'" "C2'" 153.514 20.000 3
ADU var_3 "N3'" "C3'" "C4'" "O4'" -90.000 20.000 3
ADU var_4 "C3'" "C4'" "C5'" "O5'" 179.579 20.000 3
ADU var_5 "C4'" "C5'" "O5'" "HO5'" -127.896 20.000 1
ADU var_6 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
ADU var_7 "N3'" "C3'" "C2'" "C1'" 90.000 20.000 3
ADU var_8 "C3'" "C2'" "O2'" "HO2'" -20.854 20.000 1
ADU var_9 "C3'" "C2'" "C1'" N1 150.000 20.000 3
ADU var_10 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
ADU var_11 "C2'" "C1'" N1 C6 -85.682 20.000 1
ADU CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
ADU CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
ADU CONST_4 N1 C6 C5 C4 0.000 0.000 0
ADU CONST_5 C6 C5 C4 N3 0.000 0.000 0
ADU CONST_6 C5 C4 N3 C2 0.000 0.000 0
ADU CONST_7 C4 N3 C2 O2 180.000 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
ADU chir_01 "C1'" N1 "O4'" "C2'" positiv
ADU chir_02 "C4'" "O4'" "C5'" "C3'" positiv
ADU chir_03 "C3'" "C4'" "N3'" "C2'" negativ
ADU chir_04 "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
ADU plan-1 N1 0.020
ADU plan-1 C2 0.020
ADU plan-1 C6 0.020
ADU plan-1 "C1'" 0.020
ADU plan-1 N3 0.020
ADU plan-1 C4 0.020
ADU plan-1 C5 0.020
ADU plan-1 O2 0.020
ADU plan-1 HN3 0.020
ADU plan-1 O4 0.020
ADU plan-1 H5 0.020
ADU plan-1 H6 0.020
ADU plan-2 "N3'" 0.020
ADU plan-2 "C3'" 0.020
ADU plan-2 "C8'" 0.020
ADU plan-2 "HN3'" 0.020
ADU plan-3 "C8'" 0.020
ADU plan-3 "N3'" 0.020
ADU plan-3 "O8'" 0.020
ADU plan-3 "C9'" 0.020
ADU plan-3 "HN3'" 0.020
# ------------------------------------------------------
|
