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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
IRP IRP '(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DI' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IRP
#
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
IRP O6 O O 0.000 0.000 0.000 0.000
IRP C6 C CR6 0.000 -0.813 0.337 -0.845
IRP N1 N NR16 0.000 -0.412 0.932 -1.989
IRP H1 H H 0.000 0.600 1.107 -2.153
IRP C2 C CR16 0.000 -1.321 1.304 -2.927
IRP H2 H H 0.000 -0.971 1.779 -3.836
IRP N3 N NRD6 0.000 -2.598 1.109 -2.770
IRP C5 C CR56 0.000 -2.191 0.113 -0.651
IRP N7 N NR15 0.000 -2.938 -0.450 0.358
IRP H7 H H 0.000 -2.561 -0.846 1.242
IRP C8 C CR15 0.000 -4.253 -0.403 0.008
IRP H8 H H 0.000 -5.074 -0.772 0.610
IRP C4 C CR56 0.000 -3.080 0.512 -1.654
IRP C9 C CR5 0.000 -4.375 0.176 -1.204
IRP "C1'" C CH1 0.000 -5.664 0.417 -1.946
IRP "H1'" H H 0.000 -5.574 1.294 -2.604
IRP "N4'" N NH1 0.000 -6.791 0.588 -0.996
IRP "HN'4" H H 0.000 -6.734 0.863 -0.026
IRP "C2'" C CH1 0.000 -6.072 -0.838 -2.760
IRP "H2'" H H 0.000 -5.836 -1.756 -2.204
IRP "O2'" O OH1 0.000 -5.432 -0.843 -4.039
IRP "HO'2" H H 0.000 -5.700 -1.632 -4.530
IRP "C3'" C CH1 0.000 -7.601 -0.668 -2.909
IRP "H3'" H H 0.000 -8.104 -1.639 -2.807
IRP "O3'" O OH1 0.000 -7.913 -0.079 -4.173
IRP "HO'3" H H 0.000 -7.627 -0.670 -4.883
IRP "C4'" C CH1 0.000 -8.015 0.273 -1.763
IRP "H4'" H H 0.000 -8.447 1.196 -2.174
IRP "C5'" C CH2 0.000 -9.036 -0.422 -0.861
IRP "H5'1" H H 0.000 -8.593 -1.327 -0.441
IRP "H5'2" H H 0.000 -9.917 -0.688 -1.448
IRP "O5'" O O2 0.000 -9.415 0.458 0.197
IRP P P P 0.000 -10.484 -0.335 1.103
IRP O1P O OP -0.666 -10.927 0.548 2.249
IRP O2P O OP -0.666 -11.684 -0.704 0.259
IRP O3P O OP -0.666 -9.847 -1.592 1.652
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
IRP O6 n/a C6 START
IRP C6 O6 C5 .
IRP N1 C6 C2 .
IRP H1 N1 . .
IRP C2 N1 N3 .
IRP H2 C2 . .
IRP N3 C2 . .
IRP C5 C6 C4 .
IRP N7 C5 C8 .
IRP H7 N7 . .
IRP C8 N7 H8 .
IRP H8 C8 . .
IRP C4 C5 C9 .
IRP C9 C4 "C1'" .
IRP "C1'" C9 "C2'" .
IRP "H1'" "C1'" . .
IRP "N4'" "C1'" "HN'4" .
IRP "HN'4" "N4'" . .
IRP "C2'" "C1'" "C3'" .
IRP "H2'" "C2'" . .
IRP "O2'" "C2'" "HO'2" .
IRP "HO'2" "O2'" . .
IRP "C3'" "C2'" "C4'" .
IRP "H3'" "C3'" . .
IRP "O3'" "C3'" "HO'3" .
IRP "HO'3" "O3'" . .
IRP "C4'" "C3'" "C5'" .
IRP "H4'" "C4'" . .
IRP "C5'" "C4'" "O5'" .
IRP "H5'1" "C5'" . .
IRP "H5'2" "C5'" . .
IRP "O5'" "C5'" P .
IRP P "O5'" O3P .
IRP O1P P . .
IRP O2P P . .
IRP O3P P . END
IRP "C4'" "N4'" . ADD
IRP C9 C8 . ADD
IRP C4 N3 . 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
IRP O1P P deloc 1.510 0.020
IRP O2P P deloc 1.510 0.020
IRP O3P P deloc 1.510 0.020
IRP P "O5'" single 1.610 0.020
IRP "O5'" "C5'" single 1.426 0.020
IRP "C5'" "C4'" single 1.524 0.020
IRP "H5'1" "C5'" single 1.092 0.020
IRP "H5'2" "C5'" single 1.092 0.020
IRP "C4'" "N4'" single 1.450 0.020
IRP "C4'" "C3'" single 1.524 0.020
IRP "H4'" "C4'" single 1.099 0.020
IRP "N4'" "C1'" single 1.450 0.020
IRP "HN'4" "N4'" single 1.010 0.020
IRP "O3'" "C3'" single 1.432 0.020
IRP "C3'" "C2'" single 1.524 0.020
IRP "H3'" "C3'" single 1.099 0.020
IRP "HO'3" "O3'" single 0.967 0.020
IRP "O2'" "C2'" single 1.432 0.020
IRP "C2'" "C1'" single 1.524 0.020
IRP "H2'" "C2'" single 1.099 0.020
IRP "HO'2" "O2'" single 0.967 0.020
IRP "C1'" C9 single 1.480 0.020
IRP "H1'" "C1'" single 1.099 0.020
IRP C9 C8 double 1.387 0.020
IRP C9 C4 single 1.490 0.020
IRP C8 N7 single 1.350 0.020
IRP H8 C8 single 1.083 0.020
IRP N7 C5 single 1.340 0.020
IRP H7 N7 single 1.040 0.020
IRP C4 N3 single 1.355 0.020
IRP C4 C5 double 1.490 0.020
IRP C6 O6 double 1.250 0.020
IRP N1 C6 single 1.337 0.020
IRP C5 C6 single 1.490 0.020
IRP C2 N1 single 1.337 0.020
IRP H1 N1 single 1.040 0.020
IRP N3 C2 double 1.337 0.020
IRP H2 C2 single 1.083 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
IRP O6 C6 N1 120.000 3.000
IRP O6 C6 C5 120.000 3.000
IRP N1 C6 C5 120.000 3.000
IRP C6 N1 H1 120.000 3.000
IRP C6 N1 C2 120.000 3.000
IRP H1 N1 C2 120.000 3.000
IRP N1 C2 H2 120.000 3.000
IRP N1 C2 N3 120.000 3.000
IRP H2 C2 N3 120.000 3.000
IRP C2 N3 C4 120.000 3.000
IRP C6 C5 N7 132.000 3.000
IRP C6 C5 C4 120.000 3.000
IRP N7 C5 C4 108.000 3.000
IRP C5 N7 H7 126.000 3.000
IRP C5 N7 C8 108.000 3.000
IRP H7 N7 C8 126.000 3.000
IRP N7 C8 H8 126.000 3.000
IRP N7 C8 C9 108.000 3.000
IRP H8 C8 C9 126.000 3.000
IRP C5 C4 C9 108.000 3.000
IRP C5 C4 N3 120.000 3.000
IRP C9 C4 N3 120.000 3.000
IRP C4 C9 "C1'" 108.000 3.000
IRP C4 C9 C8 108.000 3.000
IRP "C1'" C9 C8 108.000 3.000
IRP C9 "C1'" "H1'" 109.470 3.000
IRP C9 "C1'" "N4'" 109.470 3.000
IRP C9 "C1'" "C2'" 109.470 3.000
IRP "H1'" "C1'" "N4'" 108.550 3.000
IRP "H1'" "C1'" "C2'" 108.340 3.000
IRP "N4'" "C1'" "C2'" 110.000 3.000
IRP "C1'" "N4'" "HN'4" 118.500 3.000
IRP "C1'" "N4'" "C4'" 120.000 3.000
IRP "HN'4" "N4'" "C4'" 118.500 3.000
IRP "C1'" "C2'" "H2'" 108.340 3.000
IRP "C1'" "C2'" "O2'" 109.470 3.000
IRP "C1'" "C2'" "C3'" 111.000 3.000
IRP "H2'" "C2'" "O2'" 109.470 3.000
IRP "H2'" "C2'" "C3'" 108.340 3.000
IRP "O2'" "C2'" "C3'" 109.470 3.000
IRP "C2'" "O2'" "HO'2" 109.470 3.000
IRP "C2'" "C3'" "H3'" 108.340 3.000
IRP "C2'" "C3'" "O3'" 109.470 3.000
IRP "C2'" "C3'" "C4'" 111.000 3.000
IRP "H3'" "C3'" "O3'" 109.470 3.000
IRP "H3'" "C3'" "C4'" 108.340 3.000
IRP "O3'" "C3'" "C4'" 109.470 3.000
IRP "C3'" "O3'" "HO'3" 109.470 3.000
IRP "C3'" "C4'" "H4'" 108.340 3.000
IRP "C3'" "C4'" "C5'" 111.000 3.000
IRP "C3'" "C4'" "N4'" 110.000 3.000
IRP "H4'" "C4'" "C5'" 108.340 3.000
IRP "H4'" "C4'" "N4'" 108.550 3.000
IRP "C5'" "C4'" "N4'" 110.000 3.000
IRP "C4'" "C5'" "H5'1" 109.470 3.000
IRP "C4'" "C5'" "H5'2" 109.470 3.000
IRP "C4'" "C5'" "O5'" 109.470 3.000
IRP "H5'1" "C5'" "H5'2" 107.900 3.000
IRP "H5'1" "C5'" "O5'" 109.470 3.000
IRP "H5'2" "C5'" "O5'" 109.470 3.000
IRP "C5'" "O5'" P 120.500 3.000
IRP "O5'" P O1P 108.200 3.000
IRP "O5'" P O2P 108.200 3.000
IRP "O5'" P O3P 108.200 3.000
IRP O1P P O2P 119.900 3.000
IRP O1P P O3P 119.900 3.000
IRP 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
IRP CONST_1 O6 C6 N1 C2 180.000 0.000 0
IRP CONST_2 C6 N1 C2 N3 0.000 0.000 0
IRP CONST_3 N1 C2 N3 C4 0.000 0.000 0
IRP CONST_4 O6 C6 C5 C4 180.000 0.000 0
IRP CONST_5 C6 C5 N7 C8 180.000 0.000 0
IRP CONST_6 C5 N7 C8 C9 0.000 0.000 0
IRP CONST_7 C6 C5 C4 C9 180.000 0.000 0
IRP CONST_8 C5 C4 N3 C2 0.000 0.000 0
IRP CONST_9 C5 C4 C9 "C1'" 180.000 0.000 0
IRP CONST_10 C4 C9 C8 N7 0.000 0.000 0
IRP var_1 C4 C9 "C1'" "C2'" 94.382 20.000 1
IRP var_2 C9 "C1'" "N4'" "C4'" -150.000 20.000 3
IRP var_3 C9 "C1'" "C2'" "C3'" 150.000 20.000 3
IRP var_4 "C1'" "C2'" "O2'" "HO'2" -179.994 20.000 1
IRP var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
IRP var_6 "C2'" "C3'" "O3'" "HO'3" 62.775 20.000 1
IRP var_7 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
IRP var_8 "C3'" "C4'" "N4'" "C1'" 30.000 20.000 3
IRP var_9 "C3'" "C4'" "C5'" "O5'" -179.924 20.000 3
IRP var_10 "C4'" "C5'" "O5'" P -179.960 20.000 1
IRP var_11 "C5'" "O5'" P O3P 59.949 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
IRP chir_01 "C4'" "C5'" "N4'" "C3'" negativ
IRP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
IRP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
IRP chir_04 "C1'" "N4'" "C2'" C9 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
IRP plan-1 "N4'" 0.020
IRP plan-1 "C4'" 0.020
IRP plan-1 "C1'" 0.020
IRP plan-1 "HN'4" 0.020
IRP plan-2 C9 0.020
IRP plan-2 "C1'" 0.020
IRP plan-2 C8 0.020
IRP plan-2 C4 0.020
IRP plan-2 N7 0.020
IRP plan-2 H8 0.020
IRP plan-2 C5 0.020
IRP plan-2 H7 0.020
IRP plan-2 N3 0.020
IRP plan-2 C6 0.020
IRP plan-2 N1 0.020
IRP plan-2 C2 0.020
IRP plan-2 O6 0.020
IRP plan-2 H1 0.020
IRP plan-2 H2 0.020
# ------------------------------------------------------
|
