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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
IMP IMP 'INOSINIC ACID ' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMP
#
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
IMP O6 O O 0.000 0.000 0.000 0.000
IMP C6 C CR6 0.000 -0.856 0.763 0.412
IMP N1 N NR16 0.000 -0.519 1.899 1.062
IMP HN1 H H 0.000 0.483 2.129 1.214
IMP C2 C CR16 0.000 -1.481 2.741 1.517
IMP H2 H H 0.000 -1.184 3.645 2.033
IMP N3 N NRD6 0.000 -2.751 2.498 1.352
IMP C4 C CR56 0.000 -3.171 1.397 0.713
IMP C5 C CR56 0.000 -2.233 0.482 0.224
IMP N7 N NRD5 0.000 -2.920 -0.526 -0.361
IMP C8 C CR15 0.000 -4.197 -0.293 -0.257
IMP H8 H H 0.000 -4.980 -0.937 -0.638
IMP N9 N NR5 0.000 -4.400 0.883 0.402
IMP "C1'" C CH1 0.000 -5.696 1.488 0.715
IMP "H1'" H H 0.000 -5.651 1.983 1.695
IMP "O4'" O O2 0.000 -6.719 0.476 0.724
IMP "C2'" C CH1 0.000 -6.074 2.510 -0.373
IMP "H2'" H H 0.000 -5.280 2.578 -1.130
IMP "O2'" O OH1 0.000 -6.322 3.792 0.209
IMP "HO2'" H H 0.000 -6.615 4.406 -0.478
IMP "C3'" C CH1 0.000 -7.371 1.940 -0.997
IMP "H3'" H H 0.000 -7.365 2.056 -2.090
IMP "O3'" O OH1 0.000 -8.526 2.557 -0.426
IMP "HO3'" H H 0.000 -8.507 3.506 -0.609
IMP "C4'" C CH1 0.000 -7.290 0.444 -0.600
IMP "H4'" H H 0.000 -6.635 -0.105 -1.291
IMP "C5'" C CH2 0.000 -8.686 -0.182 -0.569
IMP "H5'1" H H 0.000 -9.146 -0.093 -1.556
IMP "H5'2" H H 0.000 -9.302 0.340 0.166
IMP "O5'" O O2 0.000 -8.583 -1.562 -0.213
IMP P P P 0.000 -10.081 -2.152 -0.199
IMP O1P O OP -0.666 -10.740 -1.886 -1.535
IMP O2P O OP -0.666 -10.032 -3.644 0.051
IMP O3P O OP -0.666 -10.877 -1.482 0.899
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
IMP O6 n/a C6 START
IMP C6 O6 N1 .
IMP N1 C6 C2 .
IMP HN1 N1 . .
IMP C2 N1 N3 .
IMP H2 C2 . .
IMP N3 C2 C4 .
IMP C4 N3 N9 .
IMP C5 C4 N7 .
IMP N7 C5 C8 .
IMP C8 N7 H8 .
IMP H8 C8 . .
IMP N9 C4 "C1'" .
IMP "C1'" N9 "C2'" .
IMP "H1'" "C1'" . .
IMP "O4'" "C1'" . .
IMP "C2'" "C1'" "C3'" .
IMP "H2'" "C2'" . .
IMP "O2'" "C2'" "HO2'" .
IMP "HO2'" "O2'" . .
IMP "C3'" "C2'" "C4'" .
IMP "H3'" "C3'" . .
IMP "O3'" "C3'" "HO3'" .
IMP "HO3'" "O3'" . .
IMP "C4'" "C3'" "C5'" .
IMP "H4'" "C4'" . .
IMP "C5'" "C4'" "O5'" .
IMP "H5'1" "C5'" . .
IMP "H5'2" "C5'" . .
IMP "O5'" "C5'" P .
IMP P "O5'" O3P .
IMP O1P P . .
IMP O2P P . .
IMP O3P P . END
IMP "C4'" "O4'" . ADD
IMP N9 C8 . ADD
IMP C5 C6 . 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
IMP O1P P deloc 1.510 0.020
IMP O2P P deloc 1.510 0.020
IMP O3P P deloc 1.510 0.020
IMP P "O5'" single 1.610 0.020
IMP "O5'" "C5'" single 1.426 0.020
IMP "C5'" "C4'" single 1.524 0.020
IMP "H5'1" "C5'" single 1.092 0.020
IMP "H5'2" "C5'" single 1.092 0.020
IMP "C4'" "O4'" single 1.426 0.020
IMP "C4'" "C3'" single 1.524 0.020
IMP "H4'" "C4'" single 1.099 0.020
IMP "O4'" "C1'" single 1.426 0.020
IMP "O3'" "C3'" single 1.432 0.020
IMP "C3'" "C2'" single 1.524 0.020
IMP "H3'" "C3'" single 1.099 0.020
IMP "HO3'" "O3'" single 0.967 0.020
IMP "O2'" "C2'" single 1.432 0.020
IMP "C2'" "C1'" single 1.524 0.020
IMP "H2'" "C2'" single 1.099 0.020
IMP "HO2'" "O2'" single 0.967 0.020
IMP "C1'" N9 single 1.485 0.020
IMP "H1'" "C1'" single 1.099 0.020
IMP N9 C8 single 1.337 0.020
IMP N9 C4 single 1.337 0.020
IMP C8 N7 double 1.350 0.020
IMP H8 C8 single 1.083 0.020
IMP N7 C5 single 1.350 0.020
IMP C5 C6 single 1.490 0.020
IMP C5 C4 double 1.490 0.020
IMP C6 O6 double 1.250 0.020
IMP N1 C6 single 1.337 0.020
IMP C2 N1 single 1.337 0.020
IMP HN1 N1 single 1.040 0.020
IMP N3 C2 double 1.337 0.020
IMP H2 C2 single 1.083 0.020
IMP C4 N3 single 1.355 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
IMP O6 C6 N1 120.000 3.000
IMP O6 C6 C5 120.000 3.000
IMP N1 C6 C5 120.000 3.000
IMP C6 N1 HN1 120.000 3.000
IMP C6 N1 C2 120.000 3.000
IMP HN1 N1 C2 120.000 3.000
IMP N1 C2 H2 120.000 3.000
IMP N1 C2 N3 120.000 3.000
IMP H2 C2 N3 120.000 3.000
IMP C2 N3 C4 120.000 3.000
IMP N3 C4 C5 120.000 3.000
IMP N3 C4 N9 132.000 3.000
IMP C5 C4 N9 108.000 3.000
IMP C4 C5 N7 108.000 3.000
IMP C4 C5 C6 120.000 3.000
IMP N7 C5 C6 132.000 3.000
IMP C5 N7 C8 108.000 3.000
IMP N7 C8 H8 126.000 3.000
IMP N7 C8 N9 108.000 3.000
IMP H8 C8 N9 126.000 3.000
IMP C4 N9 "C1'" 126.000 3.000
IMP C4 N9 C8 108.000 3.000
IMP "C1'" N9 C8 126.000 3.000
IMP N9 "C1'" "H1'" 109.470 3.000
IMP N9 "C1'" "O4'" 109.470 3.000
IMP N9 "C1'" "C2'" 109.470 3.000
IMP "H1'" "C1'" "O4'" 109.470 3.000
IMP "H1'" "C1'" "C2'" 108.340 3.000
IMP "O4'" "C1'" "C2'" 109.470 3.000
IMP "C1'" "O4'" "C4'" 111.800 3.000
IMP "C1'" "C2'" "H2'" 108.340 3.000
IMP "C1'" "C2'" "O2'" 109.470 3.000
IMP "C1'" "C2'" "C3'" 111.000 3.000
IMP "H2'" "C2'" "O2'" 109.470 3.000
IMP "H2'" "C2'" "C3'" 108.340 3.000
IMP "O2'" "C2'" "C3'" 109.470 3.000
IMP "C2'" "O2'" "HO2'" 109.470 3.000
IMP "C2'" "C3'" "H3'" 108.340 3.000
IMP "C2'" "C3'" "O3'" 109.470 3.000
IMP "C2'" "C3'" "C4'" 111.000 3.000
IMP "H3'" "C3'" "O3'" 109.470 3.000
IMP "H3'" "C3'" "C4'" 108.340 3.000
IMP "O3'" "C3'" "C4'" 109.470 3.000
IMP "C3'" "O3'" "HO3'" 109.470 3.000
IMP "C3'" "C4'" "H4'" 108.340 3.000
IMP "C3'" "C4'" "C5'" 111.000 3.000
IMP "C3'" "C4'" "O4'" 109.470 3.000
IMP "H4'" "C4'" "C5'" 108.340 3.000
IMP "H4'" "C4'" "O4'" 109.470 3.000
IMP "C5'" "C4'" "O4'" 109.470 3.000
IMP "C4'" "C5'" "H5'1" 109.470 3.000
IMP "C4'" "C5'" "H5'2" 109.470 3.000
IMP "C4'" "C5'" "O5'" 109.470 3.000
IMP "H5'1" "C5'" "H5'2" 107.900 3.000
IMP "H5'1" "C5'" "O5'" 109.470 3.000
IMP "H5'2" "C5'" "O5'" 109.470 3.000
IMP "C5'" "O5'" P 120.500 3.000
IMP "O5'" P O1P 108.200 3.000
IMP "O5'" P O2P 108.200 3.000
IMP "O5'" P O3P 108.200 3.000
IMP O1P P O2P 119.900 3.000
IMP O1P P O3P 119.900 3.000
IMP O2P P O3P 119.900 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
IMP CONST_1 O6 C6 N1 C2 180.000 0.000 0
IMP CONST_2 C6 N1 C2 N3 0.000 0.000 0
IMP CONST_3 N1 C2 N3 C4 0.000 0.000 0
IMP CONST_4 C2 N3 C4 N9 180.000 0.000 0
IMP CONST_5 N3 C4 C5 N7 180.000 0.000 0
IMP CONST_6 C4 C5 C6 O6 180.000 0.000 0
IMP CONST_7 C4 C5 N7 C8 0.000 0.000 0
IMP CONST_8 C5 N7 C8 N9 0.000 0.000 0
IMP CONST_9 N3 C4 N9 "C1'" 0.000 0.000 0
IMP CONST_10 C4 N9 C8 N7 0.000 0.000 0
IMP var_1 C4 N9 "C1'" "C2'" 84.740 20.000 1
IMP var_2 N9 "C1'" "O4'" "C4'" -90.000 20.000 1
IMP var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
IMP var_4 "C1'" "C2'" "O2'" "HO2'" -176.221 20.000 1
IMP var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
IMP var_6 "C2'" "C3'" "O3'" "HO3'" 61.520 20.000 1
IMP var_7 "C2'" "C3'" "C4'" "C5'" 150.000 20.000 3
IMP var_8 "C3'" "C4'" "O4'" "C1'" -30.000 20.000 1
IMP var_9 "C3'" "C4'" "C5'" "O5'" 179.501 20.000 3
IMP var_10 "C4'" "C5'" "O5'" P 179.975 20.000 1
IMP var_11 "C5'" "O5'" P O3P -65.013 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
IMP chir_01 "C4'" "C5'" "O4'" "C3'" positiv
IMP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
IMP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
IMP chir_04 "C1'" "O4'" "C2'" N9 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
IMP plan-1 N9 0.020
IMP plan-1 "C1'" 0.020
IMP plan-1 C8 0.020
IMP plan-1 C4 0.020
IMP plan-1 N7 0.020
IMP plan-1 H8 0.020
IMP plan-1 C5 0.020
IMP plan-1 C6 0.020
IMP plan-1 N1 0.020
IMP plan-1 C2 0.020
IMP plan-1 N3 0.020
IMP plan-1 O6 0.020
IMP plan-1 HN1 0.020
IMP plan-1 H2 0.020
# ------------------------------------------------------
|
