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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
2ND 2ND '2'-DEOXYINOSINE ' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2ND
#
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
2ND O6 O O 0.000 0.000 0.000 0.000
2ND C6 C CR6 0.000 -1.074 -0.474 -0.331
2ND C5 C CR56 0.000 -2.289 0.179 -0.009
2ND N7 N NRD5 0.000 -2.603 1.322 0.645
2ND C8 C CR15 0.000 -3.897 1.464 0.664
2ND H8 H H 0.000 -4.425 2.292 1.122
2ND N9 N NR5 0.000 -4.487 0.417 0.022
2ND C4 C CR56 0.000 -3.490 -0.414 -0.408
2ND N3 N NRD6 0.000 -3.463 -1.569 -1.090
2ND C2 C CR16 0.000 -2.336 -2.158 -1.379
2ND H2 H H 0.000 -2.359 -3.091 -1.927
2ND N1 N NR16 0.000 -1.136 -1.638 -1.015
2ND HN1 H H 0.000 -0.259 -2.139 -1.264
2ND "C1'" C CH1 0.000 -5.925 0.215 -0.166
2ND "H1'" H H 0.000 -6.113 -0.252 -1.143
2ND "C2'" C CH2 0.000 -6.485 -0.678 0.958
2ND "H2'1" H H 0.000 -5.720 -0.933 1.695
2ND "H2'2" H H 0.000 -6.932 -1.595 0.567
2ND "C3'" C CH1 0.000 -7.580 0.189 1.627
2ND "H3'" H H 0.000 -7.190 0.688 2.525
2ND "O3'" O OH1 0.000 -8.732 -0.598 1.942
2ND H1 H H 0.000 -8.486 -1.292 2.569
2ND "C4'" C CH1 0.000 -7.897 1.222 0.516
2ND "H4'" H H 0.000 -8.592 0.796 -0.221
2ND "O4'" O O2 0.000 -6.610 1.477 -0.088
2ND "C5'" C CH2 0.000 -8.471 2.504 1.121
2ND "H5'1" H H 0.000 -7.726 2.964 1.773
2ND "H5'2" H H 0.000 -9.364 2.264 1.703
2ND "O5'" O OH1 0.000 -8.815 3.413 0.072
2ND "H5'" H H 0.000 -9.178 4.223 0.455
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
2ND O6 n/a C6 START
2ND C6 O6 C5 .
2ND C5 C6 N7 .
2ND N7 C5 C8 .
2ND C8 N7 N9 .
2ND H8 C8 . .
2ND N9 C8 "C1'" .
2ND C4 N9 N3 .
2ND N3 C4 C2 .
2ND C2 N3 N1 .
2ND H2 C2 . .
2ND N1 C2 HN1 .
2ND HN1 N1 . .
2ND "C1'" N9 "C2'" .
2ND "H1'" "C1'" . .
2ND "C2'" "C1'" "C3'" .
2ND "H2'1" "C2'" . .
2ND "H2'2" "C2'" . .
2ND "C3'" "C2'" "C4'" .
2ND "H3'" "C3'" . .
2ND "O3'" "C3'" H1 .
2ND H1 "O3'" . .
2ND "C4'" "C3'" "C5'" .
2ND "H4'" "C4'" . .
2ND "O4'" "C4'" . .
2ND "C5'" "C4'" "O5'" .
2ND "H5'1" "C5'" . .
2ND "H5'2" "C5'" . .
2ND "O5'" "C5'" "H5'" .
2ND "H5'" "O5'" . END
2ND C6 N1 . ADD
2ND C4 C5 . ADD
2ND "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
2ND C6 O6 double 1.250 0.020
2ND C6 N1 single 1.337 0.020
2ND C5 C6 single 1.490 0.020
2ND N1 C2 single 1.337 0.020
2ND HN1 N1 single 1.040 0.020
2ND C2 N3 double 1.337 0.020
2ND H2 C2 single 1.083 0.020
2ND N3 C4 single 1.355 0.020
2ND C4 C5 double 1.490 0.020
2ND C4 N9 single 1.337 0.020
2ND N7 C5 single 1.350 0.020
2ND C8 N7 double 1.350 0.020
2ND N9 C8 single 1.337 0.020
2ND H8 C8 single 1.083 0.020
2ND "C1'" N9 single 1.485 0.020
2ND "C1'" "O4'" single 1.426 0.020
2ND "C2'" "C1'" single 1.524 0.020
2ND "H1'" "C1'" single 1.099 0.020
2ND "O4'" "C4'" single 1.426 0.020
2ND "C3'" "C2'" single 1.524 0.020
2ND "H2'1" "C2'" single 1.092 0.020
2ND "H2'2" "C2'" single 1.092 0.020
2ND "O3'" "C3'" single 1.432 0.020
2ND "C4'" "C3'" single 1.524 0.020
2ND "H3'" "C3'" single 1.099 0.020
2ND H1 "O3'" single 0.967 0.020
2ND "C5'" "C4'" single 1.524 0.020
2ND "H4'" "C4'" single 1.099 0.020
2ND "O5'" "C5'" single 1.432 0.020
2ND "H5'1" "C5'" single 1.092 0.020
2ND "H5'2" "C5'" single 1.092 0.020
2ND "H5'" "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
2ND O6 C6 C5 120.000 3.000
2ND O6 C6 N1 120.000 3.000
2ND C5 C6 N1 120.000 3.000
2ND C6 C5 N7 132.000 3.000
2ND C6 C5 C4 120.000 3.000
2ND N7 C5 C4 108.000 3.000
2ND C5 N7 C8 108.000 3.000
2ND N7 C8 H8 126.000 3.000
2ND N7 C8 N9 108.000 3.000
2ND H8 C8 N9 126.000 3.000
2ND C8 N9 C4 108.000 3.000
2ND C8 N9 "C1'" 126.000 3.000
2ND C4 N9 "C1'" 126.000 3.000
2ND N9 C4 N3 132.000 3.000
2ND N9 C4 C5 108.000 3.000
2ND N3 C4 C5 120.000 3.000
2ND C4 N3 C2 120.000 3.000
2ND N3 C2 H2 120.000 3.000
2ND N3 C2 N1 120.000 3.000
2ND H2 C2 N1 120.000 3.000
2ND C2 N1 HN1 120.000 3.000
2ND C2 N1 C6 120.000 3.000
2ND HN1 N1 C6 120.000 3.000
2ND N9 "C1'" "H1'" 109.470 3.000
2ND N9 "C1'" "C2'" 109.470 3.000
2ND N9 "C1'" "O4'" 109.470 3.000
2ND "H1'" "C1'" "C2'" 108.340 3.000
2ND "H1'" "C1'" "O4'" 109.470 3.000
2ND "C2'" "C1'" "O4'" 109.470 3.000
2ND "C1'" "C2'" "H2'1" 109.470 3.000
2ND "C1'" "C2'" "H2'2" 109.470 3.000
2ND "C1'" "C2'" "C3'" 111.000 3.000
2ND "H2'1" "C2'" "H2'2" 107.900 3.000
2ND "H2'1" "C2'" "C3'" 109.470 3.000
2ND "H2'2" "C2'" "C3'" 109.470 3.000
2ND "C2'" "C3'" "H3'" 108.340 3.000
2ND "C2'" "C3'" "O3'" 109.470 3.000
2ND "C2'" "C3'" "C4'" 111.000 3.000
2ND "H3'" "C3'" "O3'" 109.470 3.000
2ND "H3'" "C3'" "C4'" 108.340 3.000
2ND "O3'" "C3'" "C4'" 109.470 3.000
2ND "C3'" "O3'" H1 109.470 3.000
2ND "C3'" "C4'" "H4'" 108.340 3.000
2ND "C3'" "C4'" "O4'" 109.470 3.000
2ND "C3'" "C4'" "C5'" 111.000 3.000
2ND "H4'" "C4'" "O4'" 109.470 3.000
2ND "H4'" "C4'" "C5'" 108.340 3.000
2ND "O4'" "C4'" "C5'" 109.470 3.000
2ND "C4'" "O4'" "C1'" 111.800 3.000
2ND "C4'" "C5'" "H5'1" 109.470 3.000
2ND "C4'" "C5'" "H5'2" 109.470 3.000
2ND "C4'" "C5'" "O5'" 109.470 3.000
2ND "H5'1" "C5'" "H5'2" 107.900 3.000
2ND "H5'1" "C5'" "O5'" 109.470 3.000
2ND "H5'2" "C5'" "O5'" 109.470 3.000
2ND "C5'" "O5'" "H5'" 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
2ND CONST_1 O6 C6 N1 C2 180.000 0.000 0
2ND CONST_2 O6 C6 C5 N7 0.000 0.000 0
2ND CONST_3 C6 C5 N7 C8 180.000 0.000 0
2ND CONST_4 C5 N7 C8 N9 0.000 0.000 0
2ND CONST_5 N7 C8 N9 "C1'" 180.000 0.000 0
2ND CONST_6 C8 N9 C4 N3 180.000 0.000 0
2ND CONST_7 N9 C4 C5 C6 180.000 0.000 0
2ND CONST_8 N9 C4 N3 C2 180.000 0.000 0
2ND CONST_9 C4 N3 C2 N1 0.000 0.000 0
2ND CONST_10 N3 C2 N1 C6 0.000 0.000 0
2ND var_1 C8 N9 "C1'" "C2'" -94.284 20.000 1
2ND var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
2ND var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
2ND var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
2ND var_5 "C2'" "C3'" "O3'" H1 61.469 20.000 1
2ND var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
2ND var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2ND var_8 "C3'" "C4'" "C5'" "O5'" -177.167 20.000 3
2ND var_9 "C4'" "C5'" "O5'" "H5'" 179.985 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
2ND chir_01 "C1'" N9 "O4'" "C2'" positiv
2ND chir_02 "C3'" "C2'" "O3'" "C4'" positiv
2ND chir_03 "C4'" "O4'" "C3'" "C5'" 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
2ND plan-1 C6 0.020
2ND plan-1 O6 0.020
2ND plan-1 N1 0.020
2ND plan-1 C5 0.020
2ND plan-1 C2 0.020
2ND plan-1 N3 0.020
2ND plan-1 HN1 0.020
2ND plan-1 H2 0.020
2ND plan-1 C4 0.020
2ND plan-1 N9 0.020
2ND plan-1 N7 0.020
2ND plan-1 C8 0.020
2ND plan-1 H8 0.020
2ND plan-1 "C1'" 0.020
# ------------------------------------------------------
|
