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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
AIS AIS '5-AMINOIMIDAZOLE RIBONUCLEOSIDE ' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIS
#
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
AIS "O5'" O OH1 0.000 0.000 0.000 0.000
AIS "H5'" H H 0.000 0.808 -0.077 0.525
AIS "C5'" C CH2 0.000 -1.069 0.448 0.835
AIS "H5'1" H H 0.000 -0.815 1.421 1.260
AIS "H5'2" H H 0.000 -1.225 -0.271 1.642
AIS "C4'" C CH1 0.000 -2.349 0.570 0.004
AIS "H4'" H H 0.000 -2.184 1.234 -0.856
AIS "C3'" C CH1 0.000 -3.510 1.098 0.876
AIS "H3'" H H 0.000 -3.330 0.871 1.936
AIS "O3'" O OH1 0.000 -3.679 2.504 0.686
AIS H3 H H 0.000 -2.873 2.965 0.958
AIS "O4'" O O2 0.000 -2.785 -0.732 -0.443
AIS "C1'" C CH1 0.000 -4.185 -0.576 -0.761
AIS "H1'" H H 0.000 -4.303 -0.090 -1.740
AIS "C2'" C CH1 0.000 -4.748 0.328 0.359
AIS "H2'" H H 0.000 -5.184 -0.282 1.162
AIS "O2'" O OH1 0.000 -5.720 1.236 -0.163
AIS H1 H H 0.000 -6.015 1.831 0.540
AIS N1 N NR5 0.000 -4.858 -1.877 -0.752
AIS C5 C CR5 0.000 -6.033 -2.190 -1.385
AIS N6 N NH2 0.000 -6.813 -1.333 -2.163
AIS HN62 H H 0.000 -6.536 -0.365 -2.309
AIS HN61 H H 0.000 -7.673 -1.662 -2.597
AIS C4 C CR15 0.000 -6.286 -3.492 -1.113
AIS H4 H H 0.000 -7.139 -4.060 -1.463
AIS N3 N NRD5 0.000 -5.296 -3.957 -0.335
AIS C2 C CR15 0.000 -4.438 -3.001 -0.109
AIS H2 H H 0.000 -3.541 -3.087 0.492
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
AIS "O5'" n/a "C5'" START
AIS "H5'" "O5'" . .
AIS "C5'" "O5'" "C4'" .
AIS "H5'1" "C5'" . .
AIS "H5'2" "C5'" . .
AIS "C4'" "C5'" "O4'" .
AIS "H4'" "C4'" . .
AIS "C3'" "C4'" "O3'" .
AIS "H3'" "C3'" . .
AIS "O3'" "C3'" H3 .
AIS H3 "O3'" . .
AIS "O4'" "C4'" "C1'" .
AIS "C1'" "O4'" N1 .
AIS "H1'" "C1'" . .
AIS "C2'" "C1'" "O2'" .
AIS "H2'" "C2'" . .
AIS "O2'" "C2'" H1 .
AIS H1 "O2'" . .
AIS N1 "C1'" C5 .
AIS C5 N1 C4 .
AIS N6 C5 HN61 .
AIS HN62 N6 . .
AIS HN61 N6 . .
AIS C4 C5 N3 .
AIS H4 C4 . .
AIS N3 C4 C2 .
AIS C2 N3 H2 .
AIS H2 C2 . END
AIS "C2'" "C3'" . ADD
AIS N1 C2 . 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
AIS "O2'" "C2'" single 1.432 0.020
AIS H1 "O2'" single 0.967 0.020
AIS "C2'" "C3'" single 1.524 0.020
AIS "C2'" "C1'" single 1.524 0.020
AIS "H2'" "C2'" single 1.099 0.020
AIS "O3'" "C3'" single 1.432 0.020
AIS "C3'" "C4'" single 1.524 0.020
AIS "H3'" "C3'" single 1.099 0.020
AIS H3 "O3'" single 0.967 0.020
AIS "C4'" "C5'" single 1.524 0.020
AIS "O4'" "C4'" single 1.426 0.020
AIS "H4'" "C4'" single 1.099 0.020
AIS "C5'" "O5'" single 1.432 0.020
AIS "H5'1" "C5'" single 1.092 0.020
AIS "H5'2" "C5'" single 1.092 0.020
AIS "H5'" "O5'" single 0.967 0.020
AIS "C1'" "O4'" single 1.426 0.020
AIS N1 "C1'" single 1.485 0.020
AIS "H1'" "C1'" single 1.099 0.020
AIS N1 C2 single 1.337 0.020
AIS C5 N1 single 1.337 0.020
AIS C2 N3 double 1.350 0.020
AIS H2 C2 single 1.083 0.020
AIS N3 C4 single 1.350 0.020
AIS C4 C5 double 1.387 0.020
AIS H4 C4 single 1.083 0.020
AIS N6 C5 single 1.355 0.020
AIS HN61 N6 single 1.010 0.020
AIS HN62 N6 single 1.010 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
AIS "H5'" "O5'" "C5'" 109.470 3.000
AIS "O5'" "C5'" "H5'1" 109.470 3.000
AIS "O5'" "C5'" "H5'2" 109.470 3.000
AIS "O5'" "C5'" "C4'" 109.470 3.000
AIS "H5'1" "C5'" "H5'2" 107.900 3.000
AIS "H5'1" "C5'" "C4'" 109.470 3.000
AIS "H5'2" "C5'" "C4'" 109.470 3.000
AIS "C5'" "C4'" "H4'" 108.340 3.000
AIS "C5'" "C4'" "C3'" 111.000 3.000
AIS "C5'" "C4'" "O4'" 109.470 3.000
AIS "H4'" "C4'" "C3'" 108.340 3.000
AIS "H4'" "C4'" "O4'" 109.470 3.000
AIS "C3'" "C4'" "O4'" 109.470 3.000
AIS "C4'" "C3'" "H3'" 108.340 3.000
AIS "C4'" "C3'" "O3'" 109.470 3.000
AIS "C4'" "C3'" "C2'" 111.000 3.000
AIS "H3'" "C3'" "O3'" 109.470 3.000
AIS "H3'" "C3'" "C2'" 108.340 3.000
AIS "O3'" "C3'" "C2'" 109.470 3.000
AIS "C3'" "O3'" H3 109.470 3.000
AIS "C4'" "O4'" "C1'" 111.800 3.000
AIS "O4'" "C1'" "H1'" 109.470 3.000
AIS "O4'" "C1'" "C2'" 109.470 3.000
AIS "O4'" "C1'" N1 109.470 3.000
AIS "H1'" "C1'" "C2'" 108.340 3.000
AIS "H1'" "C1'" N1 109.470 3.000
AIS "C2'" "C1'" N1 109.470 3.000
AIS "C1'" "C2'" "H2'" 108.340 3.000
AIS "C1'" "C2'" "O2'" 109.470 3.000
AIS "C1'" "C2'" "C3'" 111.000 3.000
AIS "H2'" "C2'" "O2'" 109.470 3.000
AIS "H2'" "C2'" "C3'" 108.340 3.000
AIS "O2'" "C2'" "C3'" 109.470 3.000
AIS "C2'" "O2'" H1 109.470 3.000
AIS "C1'" N1 C5 126.000 3.000
AIS "C1'" N1 C2 126.000 3.000
AIS C5 N1 C2 108.000 3.000
AIS N1 C5 N6 108.000 3.000
AIS N1 C5 C4 108.000 3.000
AIS N6 C5 C4 108.000 3.000
AIS C5 N6 HN62 120.000 3.000
AIS C5 N6 HN61 120.000 3.000
AIS HN62 N6 HN61 120.000 3.000
AIS C5 C4 H4 126.000 3.000
AIS C5 C4 N3 108.000 3.000
AIS H4 C4 N3 126.000 3.000
AIS C4 N3 C2 108.000 3.000
AIS N3 C2 H2 126.000 3.000
AIS N3 C2 N1 108.000 3.000
AIS H2 C2 N1 126.000 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
AIS var_1 "H5'" "O5'" "C5'" "C4'" 180.000 20.000 1
AIS var_2 "O5'" "C5'" "C4'" "O4'" 66.428 20.000 3
AIS var_3 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
AIS var_4 "C4'" "C3'" "O3'" H3 -61.506 20.000 1
AIS var_5 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AIS var_6 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
AIS var_7 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
AIS var_8 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
AIS var_9 "C1'" "C2'" "O2'" H1 -176.171 20.000 1
AIS var_10 "O4'" "C1'" N1 C5 -158.418 20.000 1
AIS CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
AIS CONST_2 "C1'" N1 C5 C4 180.000 0.000 0
AIS CONST_3 N1 C5 N6 HN61 179.716 0.000 0
AIS CONST_4 N1 C5 C4 N3 0.000 0.000 0
AIS CONST_5 C5 C4 N3 C2 0.000 0.000 0
AIS CONST_6 C4 N3 C2 N1 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
AIS chir_01 "C2'" "O2'" "C3'" "C1'" positiv
AIS chir_02 "C3'" "C2'" "O3'" "C4'" positiv
AIS chir_03 "C4'" "C3'" "C5'" "O4'" negativ
AIS chir_04 "C1'" "C2'" "O4'" N1 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
AIS plan-1 N1 0.020
AIS plan-1 "C1'" 0.020
AIS plan-1 C2 0.020
AIS plan-1 C5 0.020
AIS plan-1 N3 0.020
AIS plan-1 C4 0.020
AIS plan-1 H2 0.020
AIS plan-1 H4 0.020
AIS plan-1 N6 0.020
AIS plan-1 HN62 0.020
AIS plan-1 HN61 0.020
AIS plan-2 N6 0.020
AIS plan-2 C5 0.020
AIS plan-2 HN61 0.020
AIS plan-2 HN62 0.020
# ------------------------------------------------------
|
