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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
AIR AIR '5-AMINOIMIDAZOLE RIBONUCLEOTIDE ' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIR
#
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
AIR O8 O OP -0.666 0.000 0.000 0.000
AIR P P P 0.000 -0.331 1.340 0.620
AIR O6 O OP -0.666 0.114 2.449 -0.309
AIR O7 O OP -0.666 0.385 1.475 1.945
AIR "O5'" O O2 0.000 -1.921 1.443 0.856
AIR "C5'" C CH2 0.000 -2.278 0.376 1.734
AIR HC51 H H 0.000 -1.737 0.484 2.676
AIR HC52 H H 0.000 -2.015 -0.578 1.272
AIR "C4'" C CH1 0.000 -3.784 0.416 2.001
AIR "HC4'" H H 0.000 -4.062 1.367 2.478
AIR "C3'" C CH1 0.000 -4.208 -0.774 2.888
AIR "HC3'" H H 0.000 -3.492 -1.602 2.790
AIR "O3'" O OH1 0.000 -4.318 -0.368 4.253
AIR "HO'3" H H 0.000 -4.584 -1.124 4.793
AIR "C2'" C CH1 0.000 -5.591 -1.185 2.330
AIR "HC2'" H H 0.000 -5.563 -2.217 1.955
AIR "O2'" O OH1 0.000 -6.597 -1.046 3.336
AIR "HO'2" H H 0.000 -6.393 -1.631 4.078
AIR "O4'" O O2 0.000 -4.517 0.240 0.770
AIR "C1'" C CH1 0.000 -5.835 -0.194 1.170
AIR "HC1'" H H 0.000 -6.430 0.662 1.518
AIR N1 N NR5 0.000 -6.511 -0.867 0.059
AIR C5 C CR5 0.000 -7.863 -0.957 -0.137
AIR N6 N NH2 0.000 -8.861 -0.422 0.680
AIR HN62 H H 0.000 -8.621 0.094 1.524
AIR HN61 H H 0.000 -9.844 -0.539 0.446
AIR C4 C CR15 0.000 -8.046 -1.659 -1.279
AIR HC4 H H 0.000 -9.001 -1.908 -1.727
AIR N3 N NRD5 0.000 -6.840 -1.992 -1.762
AIR C2 C CR15 0.000 -5.913 -1.527 -0.971
AIR HC2 H H 0.000 -4.846 -1.646 -1.110
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
AIR O8 n/a P START
AIR P O8 "O5'" .
AIR O6 P . .
AIR O7 P . .
AIR "O5'" P "C5'" .
AIR "C5'" "O5'" "C4'" .
AIR HC51 "C5'" . .
AIR HC52 "C5'" . .
AIR "C4'" "C5'" "O4'" .
AIR "HC4'" "C4'" . .
AIR "C3'" "C4'" "C2'" .
AIR "HC3'" "C3'" . .
AIR "O3'" "C3'" "HO'3" .
AIR "HO'3" "O3'" . .
AIR "C2'" "C3'" "O2'" .
AIR "HC2'" "C2'" . .
AIR "O2'" "C2'" "HO'2" .
AIR "HO'2" "O2'" . .
AIR "O4'" "C4'" "C1'" .
AIR "C1'" "O4'" N1 .
AIR "HC1'" "C1'" . .
AIR N1 "C1'" C5 .
AIR C5 N1 C4 .
AIR N6 C5 HN61 .
AIR HN62 N6 . .
AIR HN61 N6 . .
AIR C4 C5 N3 .
AIR HC4 C4 . .
AIR N3 C4 C2 .
AIR C2 N3 HC2 .
AIR HC2 C2 . END
AIR N1 C2 . ADD
AIR "C1'" "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
AIR N1 C2 single 1.337 0.020
AIR C5 N1 single 1.337 0.020
AIR N1 "C1'" single 1.485 0.020
AIR C2 N3 double 1.350 0.020
AIR HC2 C2 single 1.083 0.020
AIR N3 C4 single 1.350 0.020
AIR C4 C5 double 1.387 0.020
AIR HC4 C4 single 1.083 0.020
AIR N6 C5 single 1.355 0.020
AIR HN61 N6 single 1.010 0.020
AIR HN62 N6 single 1.010 0.020
AIR "C1'" "C2'" single 1.524 0.020
AIR "C1'" "O4'" single 1.426 0.020
AIR "HC1'" "C1'" single 1.099 0.020
AIR "C2'" "C3'" single 1.524 0.020
AIR "O2'" "C2'" single 1.432 0.020
AIR "HC2'" "C2'" single 1.099 0.020
AIR "C3'" "C4'" single 1.524 0.020
AIR "O3'" "C3'" single 1.432 0.020
AIR "HC3'" "C3'" single 1.099 0.020
AIR "O4'" "C4'" single 1.426 0.020
AIR "C4'" "C5'" single 1.524 0.020
AIR "HC4'" "C4'" single 1.099 0.020
AIR "HO'2" "O2'" single 0.967 0.020
AIR "HO'3" "O3'" single 0.967 0.020
AIR "C5'" "O5'" single 1.426 0.020
AIR HC51 "C5'" single 1.092 0.020
AIR HC52 "C5'" single 1.092 0.020
AIR "O5'" P single 1.610 0.020
AIR O6 P deloc 1.510 0.020
AIR O7 P deloc 1.510 0.020
AIR P O8 deloc 1.510 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
AIR O8 P O6 119.900 3.000
AIR O8 P O7 119.900 3.000
AIR O8 P "O5'" 108.200 3.000
AIR O6 P O7 119.900 3.000
AIR O6 P "O5'" 108.200 3.000
AIR O7 P "O5'" 108.200 3.000
AIR P "O5'" "C5'" 120.500 3.000
AIR "O5'" "C5'" HC51 109.470 3.000
AIR "O5'" "C5'" HC52 109.470 3.000
AIR "O5'" "C5'" "C4'" 109.470 3.000
AIR HC51 "C5'" HC52 107.900 3.000
AIR HC51 "C5'" "C4'" 109.470 3.000
AIR HC52 "C5'" "C4'" 109.470 3.000
AIR "C5'" "C4'" "HC4'" 108.340 3.000
AIR "C5'" "C4'" "C3'" 111.000 3.000
AIR "C5'" "C4'" "O4'" 109.470 3.000
AIR "HC4'" "C4'" "C3'" 108.340 3.000
AIR "HC4'" "C4'" "O4'" 109.470 3.000
AIR "C3'" "C4'" "O4'" 109.470 3.000
AIR "C4'" "C3'" "HC3'" 108.340 3.000
AIR "C4'" "C3'" "O3'" 109.470 3.000
AIR "C4'" "C3'" "C2'" 111.000 3.000
AIR "HC3'" "C3'" "O3'" 109.470 3.000
AIR "HC3'" "C3'" "C2'" 108.340 3.000
AIR "O3'" "C3'" "C2'" 109.470 3.000
AIR "C3'" "O3'" "HO'3" 109.470 3.000
AIR "C3'" "C2'" "HC2'" 108.340 3.000
AIR "C3'" "C2'" "O2'" 109.470 3.000
AIR "C3'" "C2'" "C1'" 111.000 3.000
AIR "HC2'" "C2'" "O2'" 109.470 3.000
AIR "HC2'" "C2'" "C1'" 108.340 3.000
AIR "O2'" "C2'" "C1'" 109.470 3.000
AIR "C2'" "O2'" "HO'2" 109.470 3.000
AIR "C4'" "O4'" "C1'" 111.800 3.000
AIR "O4'" "C1'" "HC1'" 109.470 3.000
AIR "O4'" "C1'" N1 109.470 3.000
AIR "O4'" "C1'" "C2'" 109.470 3.000
AIR "HC1'" "C1'" N1 109.470 3.000
AIR "HC1'" "C1'" "C2'" 108.340 3.000
AIR N1 "C1'" "C2'" 109.470 3.000
AIR "C1'" N1 C5 126.000 3.000
AIR "C1'" N1 C2 126.000 3.000
AIR C5 N1 C2 108.000 3.000
AIR N1 C5 N6 108.000 3.000
AIR N1 C5 C4 108.000 3.000
AIR N6 C5 C4 108.000 3.000
AIR C5 N6 HN62 120.000 3.000
AIR C5 N6 HN61 120.000 3.000
AIR HN62 N6 HN61 120.000 3.000
AIR C5 C4 HC4 126.000 3.000
AIR C5 C4 N3 108.000 3.000
AIR HC4 C4 N3 126.000 3.000
AIR C4 N3 C2 108.000 3.000
AIR N3 C2 HC2 126.000 3.000
AIR N3 C2 N1 108.000 3.000
AIR HC2 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
AIR var_1 O8 P "O5'" "C5'" 59.959 20.000 1
AIR var_2 P "O5'" "C5'" "C4'" -179.994 20.000 1
AIR var_3 "O5'" "C5'" "C4'" "O4'" 61.468 20.000 3
AIR var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AIR var_5 "C4'" "C3'" "O3'" "HO'3" -179.994 20.000 1
AIR var_6 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
AIR var_7 "C3'" "C2'" "O2'" "HO'2" -61.498 20.000 1
AIR var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AIR var_9 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
AIR var_10 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
AIR var_11 "O4'" "C1'" N1 C5 -153.403 20.000 1
AIR CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
AIR CONST_2 "C1'" N1 C5 C4 180.000 0.000 0
AIR CONST_3 N1 C5 N6 HN61 179.704 0.000 0
AIR CONST_4 N1 C5 C4 N3 0.000 0.000 0
AIR CONST_5 C5 C4 N3 C2 0.000 0.000 0
AIR 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
AIR chir_01 "C1'" N1 "C2'" "O4'" negativ
AIR chir_02 "C2'" "C1'" "C3'" "O2'" negativ
AIR chir_03 "C3'" "C2'" "C4'" "O3'" negativ
AIR chir_04 "C4'" "C3'" "O4'" "C5'" 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
AIR plan-1 N1 0.020
AIR plan-1 C2 0.020
AIR plan-1 C5 0.020
AIR plan-1 "C1'" 0.020
AIR plan-1 N3 0.020
AIR plan-1 C4 0.020
AIR plan-1 HC2 0.020
AIR plan-1 HC4 0.020
AIR plan-1 N6 0.020
AIR plan-1 HN62 0.020
AIR plan-1 HN61 0.020
AIR plan-2 N6 0.020
AIR plan-2 C5 0.020
AIR plan-2 HN61 0.020
AIR plan-2 HN62 0.020
# ------------------------------------------------------
|
