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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
AIF AIF '"[(2R,3S,4R,5E)-5-[(5-amino-2,6-diox' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIF
#
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
AIF O2P O OP -0.666 0.000 0.000 0.000
AIF P P P 0.000 -0.395 0.396 -1.406
AIF O1P O OP -0.666 0.453 1.565 -1.857
AIF O3P O OP -0.666 -0.178 -0.775 -2.339
AIF "O5'" O O2 0.000 -1.948 0.818 -1.427
AIF "C5'" C CH2 0.000 -2.993 -0.034 -0.955
AIF "H5'" H H 0.000 -2.827 -0.263 0.100
AIF "H5'A" H H 0.000 -2.994 -0.961 -1.531
AIF "C4'" C CH1 0.000 -4.341 0.672 -1.119
AIF "H4'" H H 0.000 -4.307 1.647 -0.612
AIF "O4'" O OH1 0.000 -4.611 0.866 -2.508
AIF "HO4'" H H 0.000 -4.640 0.009 -2.953
AIF "C3'" C CH1 0.000 -5.445 -0.186 -0.499
AIF "H3'" H H 0.000 -5.478 -1.161 -1.006
AIF "O3'" O OH1 0.000 -5.176 -0.381 0.890
AIF "HO3'" H H 0.000 -5.147 0.477 1.335
AIF "C2'" C CH1 0.000 -6.793 0.519 -0.663
AIF "H2'" H H 0.000 -7.042 0.588 -1.732
AIF "O2'" O OH1 0.000 -6.714 1.833 -0.107
AIF "HO2'" H H 0.000 -6.493 1.772 0.832
AIF "C1'" C C1 0.000 -7.862 -0.265 0.052
AIF "H1'" H H 0.000 -8.066 -1.283 -0.235
AIF "N1'" N N 0.000 -8.536 0.284 1.011
AIF C6 C CR6 0.000 -9.426 -0.454 1.729
AIF C5 C CR6 0.000 -10.229 0.145 2.677
AIF N5 N NH2 0.000 -10.142 1.525 2.919
AIF HN5A H H 0.000 -9.435 2.094 2.455
AIF HN5 H H 0.000 -10.785 1.985 3.562
AIF N1 N NR16 0.000 -9.538 -1.816 1.516
AIF HN1 H H 0.000 -8.938 -2.279 0.804
AIF C2 C CR6 0.000 -10.418 -2.547 2.225
AIF O2 O O 0.000 -10.500 -3.743 2.021
AIF N3 N NR16 0.000 -11.209 -1.980 3.153
AIF HN3 H H 0.000 -11.879 -2.570 3.686
AIF C4 C CR6 0.000 -11.143 -0.658 3.402
AIF O4 O O 0.000 -11.861 -0.157 4.250
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
AIF O2P n/a P START
AIF P O2P "O5'" .
AIF O1P P . .
AIF O3P P . .
AIF "O5'" P "C5'" .
AIF "C5'" "O5'" "C4'" .
AIF "H5'" "C5'" . .
AIF "H5'A" "C5'" . .
AIF "C4'" "C5'" "C3'" .
AIF "H4'" "C4'" . .
AIF "O4'" "C4'" "HO4'" .
AIF "HO4'" "O4'" . .
AIF "C3'" "C4'" "C2'" .
AIF "H3'" "C3'" . .
AIF "O3'" "C3'" "HO3'" .
AIF "HO3'" "O3'" . .
AIF "C2'" "C3'" "C1'" .
AIF "H2'" "C2'" . .
AIF "O2'" "C2'" "HO2'" .
AIF "HO2'" "O2'" . .
AIF "C1'" "C2'" "N1'" .
AIF "H1'" "C1'" . .
AIF "N1'" "C1'" C6 .
AIF C6 "N1'" N1 .
AIF C5 C6 N5 .
AIF N5 C5 HN5 .
AIF HN5A N5 . .
AIF HN5 N5 . .
AIF N1 C6 C2 .
AIF HN1 N1 . .
AIF C2 N1 N3 .
AIF O2 C2 . .
AIF N3 C2 C4 .
AIF HN3 N3 . .
AIF C4 N3 O4 .
AIF O4 C4 . END
AIF C4 C5 . 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
AIF C4 C5 single 1.487 0.020
AIF C4 N3 single 1.337 0.020
AIF O4 C4 double 1.250 0.020
AIF C5 C6 double 1.487 0.020
AIF N5 C5 single 1.355 0.020
AIF N1 C6 single 1.337 0.020
AIF C6 "N1'" single 1.400 0.020
AIF C2 N1 single 1.337 0.020
AIF N3 C2 single 1.337 0.020
AIF O2 C2 double 1.250 0.020
AIF O1P P deloc 1.510 0.020
AIF O3P P deloc 1.510 0.020
AIF P O2P deloc 1.510 0.020
AIF "O5'" P single 1.610 0.020
AIF "C5'" "O5'" single 1.426 0.020
AIF "C4'" "C5'" single 1.524 0.020
AIF "O4'" "C4'" single 1.432 0.020
AIF "C3'" "C4'" single 1.524 0.020
AIF "O3'" "C3'" single 1.432 0.020
AIF "C2'" "C3'" single 1.524 0.020
AIF "O2'" "C2'" single 1.432 0.020
AIF "C1'" "C2'" single 1.510 0.020
AIF "N1'" "C1'" double 1.260 0.020
AIF HN1 N1 single 1.040 0.020
AIF HN3 N3 single 1.040 0.020
AIF HN5 N5 single 1.010 0.020
AIF HN5A N5 single 1.010 0.020
AIF "H5'" "C5'" single 1.092 0.020
AIF "H5'A" "C5'" single 1.092 0.020
AIF "H4'" "C4'" single 1.099 0.020
AIF "HO4'" "O4'" single 0.967 0.020
AIF "H3'" "C3'" single 1.099 0.020
AIF "HO3'" "O3'" single 0.967 0.020
AIF "H2'" "C2'" single 1.099 0.020
AIF "HO2'" "O2'" single 0.967 0.020
AIF "H1'" "C1'" single 1.077 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
AIF O2P P O1P 119.900 3.000
AIF O2P P O3P 119.900 3.000
AIF O2P P "O5'" 108.200 3.000
AIF O1P P O3P 119.900 3.000
AIF O1P P "O5'" 108.200 3.000
AIF O3P P "O5'" 108.200 3.000
AIF P "O5'" "C5'" 120.500 3.000
AIF "O5'" "C5'" "H5'" 109.470 3.000
AIF "O5'" "C5'" "H5'A" 109.470 3.000
AIF "O5'" "C5'" "C4'" 109.470 3.000
AIF "H5'" "C5'" "H5'A" 107.900 3.000
AIF "H5'" "C5'" "C4'" 109.470 3.000
AIF "H5'A" "C5'" "C4'" 109.470 3.000
AIF "C5'" "C4'" "H4'" 108.340 3.000
AIF "C5'" "C4'" "O4'" 109.470 3.000
AIF "C5'" "C4'" "C3'" 111.000 3.000
AIF "H4'" "C4'" "O4'" 109.470 3.000
AIF "H4'" "C4'" "C3'" 108.340 3.000
AIF "O4'" "C4'" "C3'" 109.470 3.000
AIF "C4'" "O4'" "HO4'" 109.470 3.000
AIF "C4'" "C3'" "H3'" 108.340 3.000
AIF "C4'" "C3'" "O3'" 109.470 3.000
AIF "C4'" "C3'" "C2'" 111.000 3.000
AIF "H3'" "C3'" "O3'" 109.470 3.000
AIF "H3'" "C3'" "C2'" 108.340 3.000
AIF "O3'" "C3'" "C2'" 109.470 3.000
AIF "C3'" "O3'" "HO3'" 109.470 3.000
AIF "C3'" "C2'" "H2'" 108.340 3.000
AIF "C3'" "C2'" "O2'" 109.470 3.000
AIF "C3'" "C2'" "C1'" 109.470 3.000
AIF "H2'" "C2'" "O2'" 109.470 3.000
AIF "H2'" "C2'" "C1'" 108.810 3.000
AIF "O2'" "C2'" "C1'" 109.470 3.000
AIF "C2'" "O2'" "HO2'" 109.470 3.000
AIF "C2'" "C1'" "H1'" 120.000 3.000
AIF "C2'" "C1'" "N1'" 120.000 3.000
AIF "H1'" "C1'" "N1'" 120.000 3.000
AIF "C1'" "N1'" C6 120.000 3.000
AIF "N1'" C6 C5 120.000 3.000
AIF "N1'" C6 N1 120.000 3.000
AIF C5 C6 N1 120.000 3.000
AIF C6 C5 N5 120.000 3.000
AIF C6 C5 C4 120.000 3.000
AIF N5 C5 C4 120.000 3.000
AIF C5 N5 HN5A 120.000 3.000
AIF C5 N5 HN5 120.000 3.000
AIF HN5A N5 HN5 120.000 3.000
AIF C6 N1 HN1 120.000 3.000
AIF C6 N1 C2 120.000 3.000
AIF HN1 N1 C2 120.000 3.000
AIF N1 C2 O2 120.000 3.000
AIF N1 C2 N3 120.000 3.000
AIF O2 C2 N3 120.000 3.000
AIF C2 N3 HN3 120.000 3.000
AIF C2 N3 C4 120.000 3.000
AIF HN3 N3 C4 120.000 3.000
AIF N3 C4 O4 120.000 3.000
AIF N3 C4 C5 120.000 3.000
AIF O4 C4 C5 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
AIF var_1 O2P P "O5'" "C5'" -55.026 20.000 1
AIF var_2 P "O5'" "C5'" "C4'" -179.966 20.000 1
AIF var_3 "O5'" "C5'" "C4'" "C3'" -174.959 20.000 3
AIF var_4 "C5'" "C4'" "O4'" "HO4'" 59.997 20.000 1
AIF var_5 "C5'" "C4'" "C3'" "C2'" 180.000 20.000 3
AIF var_6 "C4'" "C3'" "O3'" "HO3'" 60.010 20.000 1
AIF var_7 "C4'" "C3'" "C2'" "C1'" -175.039 20.000 3
AIF var_8 "C3'" "C2'" "O2'" "HO2'" -59.957 20.000 1
AIF var_9 "C3'" "C2'" "C1'" "N1'" 119.982 20.000 1
AIF CONST_1 "C2'" "C1'" "N1'" C6 -174.698 0.000 0
AIF var_10 "C1'" "N1'" C6 N1 5.358 20.000 1
AIF CONST_2 "N1'" C6 C5 N5 0.000 0.000 0
AIF CONST_3 C6 C5 N5 HN5 174.969 0.000 0
AIF CONST_4 "N1'" C6 N1 C2 180.000 0.000 0
AIF CONST_5 C6 N1 C2 N3 0.000 0.000 0
AIF CONST_6 N1 C2 N3 C4 0.000 0.000 0
AIF CONST_7 C2 N3 C4 O4 180.000 0.000 0
AIF CONST_8 N3 C4 C5 C6 0.000 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
AIF chir_01 "C4'" "C5'" "O4'" "C3'" negativ
AIF chir_02 "C3'" "C4'" "O3'" "C2'" negativ
AIF chir_03 "C2'" "C3'" "O2'" "C1'" 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
AIF plan-1 C4 0.020
AIF plan-1 C5 0.020
AIF plan-1 N3 0.020
AIF plan-1 O4 0.020
AIF plan-1 C6 0.020
AIF plan-1 N1 0.020
AIF plan-1 C2 0.020
AIF plan-1 N5 0.020
AIF plan-1 "N1'" 0.020
AIF plan-1 HN1 0.020
AIF plan-1 HN3 0.020
AIF plan-1 O2 0.020
AIF plan-1 HN5A 0.020
AIF plan-1 HN5 0.020
AIF plan-2 N5 0.020
AIF plan-2 C5 0.020
AIF plan-2 HN5 0.020
AIF plan-2 HN5A 0.020
AIF plan-3 "C1'" 0.020
AIF plan-3 "C2'" 0.020
AIF plan-3 "N1'" 0.020
AIF plan-3 "H1'" 0.020
AIF plan-3 C6 0.020
# ------------------------------------------------------
|
