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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
9DI 9DI '9-DEAZAINOSINE ' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DI
#
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
9DI O6 O O 0.000 0.000 0.000 0.000
9DI C6 C CR6 0.000 -1.114 0.360 -0.341
9DI N1 N NR16 0.000 -1.305 0.994 -1.518
9DI HN1 H H 0.000 -0.494 1.179 -2.141
9DI C2 C CR16 0.000 -2.548 1.392 -1.893
9DI H2 H H 0.000 -2.671 1.899 -2.842
9DI N3 N NRD6 0.000 -3.595 1.184 -1.150
9DI C5 C CR56 0.000 -2.233 0.122 0.482
9DI C4 C CR56 0.000 -3.489 0.549 0.042
9DI N7 N NR15 0.000 -2.411 -0.477 1.707
9DI HN7 H H 0.000 -1.660 -0.900 2.289
9DI C8 C CR15 0.000 -3.732 -0.427 2.033
9DI H8 H H 0.000 -4.168 -0.822 2.942
9DI C9 C CR5 0.000 -4.414 0.191 1.046
9DI "C1'" C CH1 0.000 -5.897 0.449 1.020
9DI "H1'" H H 0.000 -6.107 1.369 0.455
9DI "O4'" O O2 0.000 -6.395 0.575 2.362
9DI "C2'" C CH1 0.000 -6.627 -0.742 0.371
9DI "H2'" H H 0.000 -5.914 -1.539 0.118
9DI "O2'" O OH1 0.000 -7.340 -0.318 -0.794
9DI "HO2'" H H 0.000 -7.791 -1.077 -1.188
9DI "C3'" C CH1 0.000 -7.615 -1.225 1.464
9DI "H3'" H H 0.000 -7.197 -2.074 2.021
9DI "O3'" O OH1 0.000 -8.880 -1.565 0.893
9DI "HO3'" H H 0.000 -9.478 -1.864 1.591
9DI "C4'" C CH1 0.000 -7.730 0.026 2.370
9DI "H4'" H H 0.000 -8.446 0.745 1.948
9DI "C5'" C CH2 0.000 -8.141 -0.374 3.789
9DI "H5'1" H H 0.000 -7.412 -1.079 4.193
9DI "H5'2" H H 0.000 -9.125 -0.845 3.763
9DI "O5'" O OH1 0.000 -8.190 0.791 4.616
9DI "HO5'" H H 0.000 -8.448 0.539 5.512
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
9DI O6 n/a C6 START
9DI C6 O6 C5 .
9DI N1 C6 C2 .
9DI HN1 N1 . .
9DI C2 N1 N3 .
9DI H2 C2 . .
9DI N3 C2 . .
9DI C5 C6 N7 .
9DI C4 C5 . .
9DI N7 C5 C8 .
9DI HN7 N7 . .
9DI C8 N7 C9 .
9DI H8 C8 . .
9DI C9 C8 "C1'" .
9DI "C1'" C9 "C2'" .
9DI "H1'" "C1'" . .
9DI "O4'" "C1'" . .
9DI "C2'" "C1'" "C3'" .
9DI "H2'" "C2'" . .
9DI "O2'" "C2'" "HO2'" .
9DI "HO2'" "O2'" . .
9DI "C3'" "C2'" "C4'" .
9DI "H3'" "C3'" . .
9DI "O3'" "C3'" "HO3'" .
9DI "HO3'" "O3'" . .
9DI "C4'" "C3'" "C5'" .
9DI "H4'" "C4'" . .
9DI "C5'" "C4'" "O5'" .
9DI "H5'1" "C5'" . .
9DI "H5'2" "C5'" . .
9DI "O5'" "C5'" "HO5'" .
9DI "HO5'" "O5'" . END
9DI C9 C4 . ADD
9DI C4 N3 . ADD
9DI "C4'" "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
9DI C9 C4 single 1.490 0.020
9DI C9 C8 double 1.387 0.020
9DI "C1'" C9 single 1.480 0.020
9DI C4 N3 single 1.355 0.020
9DI C4 C5 double 1.490 0.020
9DI N3 C2 double 1.337 0.020
9DI C2 N1 single 1.337 0.020
9DI H2 C2 single 1.083 0.020
9DI N1 C6 single 1.337 0.020
9DI HN1 N1 single 1.040 0.020
9DI C6 O6 double 1.250 0.020
9DI C5 C6 single 1.490 0.020
9DI N7 C5 single 1.340 0.020
9DI C8 N7 single 1.350 0.020
9DI HN7 N7 single 1.040 0.020
9DI H8 C8 single 1.083 0.020
9DI "O5'" "C5'" single 1.432 0.020
9DI "C5'" "C4'" single 1.524 0.020
9DI "H5'1" "C5'" single 1.092 0.020
9DI "H5'2" "C5'" single 1.092 0.020
9DI "HO5'" "O5'" single 0.967 0.020
9DI "C4'" "O4'" single 1.426 0.020
9DI "C4'" "C3'" single 1.524 0.020
9DI "H4'" "C4'" single 1.099 0.020
9DI "O4'" "C1'" single 1.426 0.020
9DI "C2'" "C1'" single 1.524 0.020
9DI "H1'" "C1'" single 1.099 0.020
9DI "O2'" "C2'" single 1.432 0.020
9DI "C3'" "C2'" single 1.524 0.020
9DI "H2'" "C2'" single 1.099 0.020
9DI "HO2'" "O2'" single 0.967 0.020
9DI "O3'" "C3'" single 1.432 0.020
9DI "H3'" "C3'" single 1.099 0.020
9DI "HO3'" "O3'" 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
9DI O6 C6 N1 120.000 3.000
9DI O6 C6 C5 120.000 3.000
9DI N1 C6 C5 120.000 3.000
9DI C6 N1 HN1 120.000 3.000
9DI C6 N1 C2 120.000 3.000
9DI HN1 N1 C2 120.000 3.000
9DI N1 C2 H2 120.000 3.000
9DI N1 C2 N3 120.000 3.000
9DI H2 C2 N3 120.000 3.000
9DI C2 N3 C4 120.000 3.000
9DI C6 C5 C4 120.000 3.000
9DI C6 C5 N7 132.000 3.000
9DI C4 C5 N7 108.000 3.000
9DI C5 C4 C9 108.000 3.000
9DI C5 C4 N3 120.000 3.000
9DI C9 C4 N3 120.000 3.000
9DI C5 N7 HN7 126.000 3.000
9DI C5 N7 C8 108.000 3.000
9DI HN7 N7 C8 126.000 3.000
9DI N7 C8 H8 126.000 3.000
9DI N7 C8 C9 108.000 3.000
9DI H8 C8 C9 126.000 3.000
9DI C8 C9 "C1'" 108.000 3.000
9DI C8 C9 C4 108.000 3.000
9DI "C1'" C9 C4 108.000 3.000
9DI C9 "C1'" "H1'" 109.470 3.000
9DI C9 "C1'" "O4'" 109.500 3.000
9DI C9 "C1'" "C2'" 109.470 3.000
9DI "H1'" "C1'" "O4'" 109.470 3.000
9DI "H1'" "C1'" "C2'" 108.340 3.000
9DI "O4'" "C1'" "C2'" 109.470 3.000
9DI "C1'" "O4'" "C4'" 111.800 3.000
9DI "C1'" "C2'" "H2'" 108.340 3.000
9DI "C1'" "C2'" "O2'" 109.470 3.000
9DI "C1'" "C2'" "C3'" 111.000 3.000
9DI "H2'" "C2'" "O2'" 109.470 3.000
9DI "H2'" "C2'" "C3'" 108.340 3.000
9DI "O2'" "C2'" "C3'" 109.470 3.000
9DI "C2'" "O2'" "HO2'" 109.470 3.000
9DI "C2'" "C3'" "H3'" 108.340 3.000
9DI "C2'" "C3'" "O3'" 109.470 3.000
9DI "C2'" "C3'" "C4'" 111.000 3.000
9DI "H3'" "C3'" "O3'" 109.470 3.000
9DI "H3'" "C3'" "C4'" 108.340 3.000
9DI "O3'" "C3'" "C4'" 109.470 3.000
9DI "C3'" "O3'" "HO3'" 109.470 3.000
9DI "C3'" "C4'" "H4'" 108.340 3.000
9DI "C3'" "C4'" "C5'" 111.000 3.000
9DI "C3'" "C4'" "O4'" 109.470 3.000
9DI "H4'" "C4'" "C5'" 108.340 3.000
9DI "H4'" "C4'" "O4'" 109.470 3.000
9DI "C5'" "C4'" "O4'" 109.470 3.000
9DI "C4'" "C5'" "H5'1" 109.470 3.000
9DI "C4'" "C5'" "H5'2" 109.470 3.000
9DI "C4'" "C5'" "O5'" 109.470 3.000
9DI "H5'1" "C5'" "H5'2" 107.900 3.000
9DI "H5'1" "C5'" "O5'" 109.470 3.000
9DI "H5'2" "C5'" "O5'" 109.470 3.000
9DI "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
9DI CONST_1 O6 C6 N1 C2 180.000 0.000 0
9DI CONST_2 C6 N1 C2 N3 0.000 0.000 0
9DI CONST_3 N1 C2 N3 C4 0.000 0.000 0
9DI CONST_4 O6 C6 C5 N7 0.000 0.000 0
9DI CONST_5 C6 C5 C4 C9 180.000 0.000 0
9DI CONST_6 C5 C4 N3 C2 0.000 0.000 0
9DI CONST_7 C6 C5 N7 C8 180.000 0.000 0
9DI CONST_8 C5 N7 C8 C9 0.000 0.000 0
9DI CONST_9 N7 C8 C9 "C1'" 180.000 0.000 0
9DI CONST_10 C8 C9 C4 C5 0.000 0.000 0
9DI var_1 C8 C9 "C1'" "C2'" -89.401 20.000 1
9DI var_2 C9 "C1'" "O4'" "C4'" -150.000 20.000 1
9DI var_3 C9 "C1'" "C2'" "C3'" 120.000 20.000 3
9DI var_4 "C1'" "C2'" "O2'" "HO2'" 179.983 20.000 1
9DI var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
9DI var_6 "C2'" "C3'" "O3'" "HO3'" 179.929 20.000 1
9DI var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
9DI var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
9DI var_9 "C3'" "C4'" "C5'" "O5'" 177.799 20.000 3
9DI var_10 "C4'" "C5'" "O5'" "HO5'" -179.947 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
9DI chir_01 "C4'" "C5'" "O4'" "C3'" negativ
9DI chir_02 "C1'" C9 "O4'" "C2'" positiv
9DI chir_03 "C2'" "C1'" "O2'" "C3'" positiv
9DI chir_04 "C3'" "C4'" "C2'" "O3'" 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
9DI plan-1 C9 0.020
9DI plan-1 C4 0.020
9DI plan-1 C8 0.020
9DI plan-1 "C1'" 0.020
9DI plan-1 N7 0.020
9DI plan-1 N3 0.020
9DI plan-1 C5 0.020
9DI plan-1 C2 0.020
9DI plan-1 N1 0.020
9DI plan-1 C6 0.020
9DI plan-1 H2 0.020
9DI plan-1 HN1 0.020
9DI plan-1 O6 0.020
9DI plan-1 HN7 0.020
9DI plan-1 H8 0.020
# ------------------------------------------------------
|
