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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
A3A A3A '2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A3A
#
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
A3A O1 O OP -0.666 0.000 0.000 0.000
A3A P P P 0.000 -0.596 -1.323 -0.428
A3A OP1 O OP -0.666 0.310 -2.187 -1.277
A3A OP2 O OP -0.666 -1.044 -1.942 0.878
A3A "O6'" O O2 0.000 -1.981 -0.881 -1.139
A3A "C5'" C CH2 0.000 -2.886 -0.069 -0.408
A3A "H5'" H H 0.000 -2.403 0.872 -0.140
A3A "H5''" H H 0.000 -3.197 -0.589 0.501
A3A "C4'" C CH1 0.000 -4.106 0.213 -1.277
A3A "H4'" H H 0.000 -3.794 0.695 -2.213
A3A "C3'" C CH1 0.000 -5.147 1.071 -0.575
A3A "H3'" H H 0.000 -4.679 1.783 0.120
A3A "O3'" O OH1 0.000 -5.932 1.741 -1.557
A3A H1 H H 0.000 -5.389 1.917 -2.336
A3A "C2'" C CH2 0.000 -6.002 0.062 0.158
A3A "H2'" H H 0.000 -7.047 0.370 0.217
A3A "H2''" H H 0.000 -5.628 -0.145 1.163
A3A "C1'" C CH1 0.000 -5.888 -1.197 -0.698
A3A "H1'" H H 0.000 -5.701 -2.051 -0.033
A3A "O5'" O O2 0.000 -4.752 -1.042 -1.564
A3A N9A N NR5 0.000 -7.087 -1.482 -1.491
A3A C4A C CR56 0.000 -8.147 -2.265 -1.127
A3A N3A N NRD6 0.000 -8.309 -2.934 0.025
A3A C2A C CR16 0.000 -9.485 -3.601 0.022
A3A H2A H H 0.000 -9.701 -4.172 0.917
A3A N1A N NRD6 0.000 -10.430 -3.653 -0.948
A3A C6A C CR6 0.000 -10.199 -2.952 -2.085
A3A N6A N NH2 0.000 -11.141 -2.965 -3.127
A3A HN62 H H 0.000 -11.854 -2.240 -3.197
A3A HN61 H H 0.000 -11.131 -3.701 -3.832
A3A C5A C CR56 0.000 -9.019 -2.223 -2.202
A3A N7A N NRD5 0.000 -8.515 -1.436 -3.206
A3A C8A C CR15 0.000 -7.358 -1.006 -2.749
A3A H8A H H 0.000 -6.696 -0.352 -3.303
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
A3A O1 n/a P START
A3A P O1 "O6'" .
A3A OP1 P . .
A3A OP2 P . .
A3A "O6'" P "C5'" .
A3A "C5'" "O6'" "C4'" .
A3A "H5'" "C5'" . .
A3A "H5''" "C5'" . .
A3A "C4'" "C5'" "C3'" .
A3A "H4'" "C4'" . .
A3A "C3'" "C4'" "C2'" .
A3A "H3'" "C3'" . .
A3A "O3'" "C3'" H1 .
A3A H1 "O3'" . .
A3A "C2'" "C3'" "C1'" .
A3A "H2'" "C2'" . .
A3A "H2''" "C2'" . .
A3A "C1'" "C2'" N9A .
A3A "H1'" "C1'" . .
A3A "O5'" "C1'" . .
A3A N9A "C1'" C4A .
A3A C4A N9A N3A .
A3A N3A C4A C2A .
A3A C2A N3A N1A .
A3A H2A C2A . .
A3A N1A C2A C6A .
A3A C6A N1A C5A .
A3A N6A C6A HN61 .
A3A HN62 N6A . .
A3A HN61 N6A . .
A3A C5A C6A N7A .
A3A N7A C5A C8A .
A3A C8A N7A H8A .
A3A H8A C8A . END
A3A C8A N9A . ADD
A3A C4A C5A . ADD
A3A "C4'" "O5'" . 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
A3A C8A N9A single 1.337 0.020
A3A C8A N7A double 1.350 0.020
A3A H8A C8A single 1.083 0.020
A3A C4A N9A single 1.337 0.020
A3A N9A "C1'" single 1.485 0.020
A3A C4A C5A double 1.490 0.020
A3A N3A C4A single 1.355 0.020
A3A N7A C5A single 1.350 0.020
A3A C5A C6A single 1.490 0.020
A3A C2A N3A double 1.337 0.020
A3A N1A C2A single 1.337 0.020
A3A H2A C2A single 1.083 0.020
A3A C6A N1A double 1.350 0.020
A3A N6A C6A single 1.355 0.020
A3A HN61 N6A single 1.010 0.020
A3A HN62 N6A single 1.010 0.020
A3A OP1 P deloc 1.510 0.020
A3A OP2 P deloc 1.510 0.020
A3A "O6'" P single 1.610 0.020
A3A P O1 deloc 1.510 0.020
A3A "C5'" "O6'" single 1.426 0.020
A3A "C4'" "C5'" single 1.524 0.020
A3A "H5'" "C5'" single 1.092 0.020
A3A "H5''" "C5'" single 1.092 0.020
A3A "C4'" "O5'" single 1.426 0.020
A3A "C3'" "C4'" single 1.524 0.020
A3A "H4'" "C4'" single 1.099 0.020
A3A "O5'" "C1'" single 1.426 0.020
A3A "O3'" "C3'" single 1.432 0.020
A3A "C2'" "C3'" single 1.524 0.020
A3A "H3'" "C3'" single 1.099 0.020
A3A H1 "O3'" single 0.967 0.020
A3A "C1'" "C2'" single 1.524 0.020
A3A "H2'" "C2'" single 1.092 0.020
A3A "H2''" "C2'" single 1.092 0.020
A3A "H1'" "C1'" single 1.099 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
A3A O1 P OP1 119.900 3.000
A3A O1 P OP2 119.900 3.000
A3A O1 P "O6'" 108.200 3.000
A3A OP1 P OP2 119.900 3.000
A3A OP1 P "O6'" 108.200 3.000
A3A OP2 P "O6'" 108.200 3.000
A3A P "O6'" "C5'" 120.500 3.000
A3A "O6'" "C5'" "H5'" 109.470 3.000
A3A "O6'" "C5'" "H5''" 109.470 3.000
A3A "O6'" "C5'" "C4'" 109.470 3.000
A3A "H5'" "C5'" "H5''" 107.900 3.000
A3A "H5'" "C5'" "C4'" 109.470 3.000
A3A "H5''" "C5'" "C4'" 109.470 3.000
A3A "C5'" "C4'" "H4'" 108.340 3.000
A3A "C5'" "C4'" "C3'" 111.000 3.000
A3A "C5'" "C4'" "O5'" 109.470 3.000
A3A "H4'" "C4'" "C3'" 108.340 3.000
A3A "H4'" "C4'" "O5'" 109.470 3.000
A3A "C3'" "C4'" "O5'" 109.470 3.000
A3A "C4'" "C3'" "H3'" 108.340 3.000
A3A "C4'" "C3'" "O3'" 109.470 3.000
A3A "C4'" "C3'" "C2'" 111.000 3.000
A3A "H3'" "C3'" "O3'" 109.470 3.000
A3A "H3'" "C3'" "C2'" 108.340 3.000
A3A "O3'" "C3'" "C2'" 109.470 3.000
A3A "C3'" "O3'" H1 109.470 3.000
A3A "C3'" "C2'" "H2'" 109.470 3.000
A3A "C3'" "C2'" "H2''" 109.470 3.000
A3A "C3'" "C2'" "C1'" 111.000 3.000
A3A "H2'" "C2'" "H2''" 107.900 3.000
A3A "H2'" "C2'" "C1'" 109.470 3.000
A3A "H2''" "C2'" "C1'" 109.470 3.000
A3A "C2'" "C1'" "H1'" 108.340 3.000
A3A "C2'" "C1'" "O5'" 109.470 3.000
A3A "C2'" "C1'" N9A 109.470 3.000
A3A "H1'" "C1'" "O5'" 109.470 3.000
A3A "H1'" "C1'" N9A 109.470 3.000
A3A "O5'" "C1'" N9A 109.470 3.000
A3A "C1'" "O5'" "C4'" 111.800 3.000
A3A "C1'" N9A C4A 126.000 3.000
A3A "C1'" N9A C8A 126.000 3.000
A3A C4A N9A C8A 108.000 3.000
A3A N9A C4A N3A 132.000 3.000
A3A N9A C4A C5A 108.000 3.000
A3A N3A C4A C5A 120.000 3.000
A3A C4A N3A C2A 120.000 3.000
A3A N3A C2A H2A 120.000 3.000
A3A N3A C2A N1A 120.000 3.000
A3A H2A C2A N1A 120.000 3.000
A3A C2A N1A C6A 120.000 3.000
A3A N1A C6A N6A 120.000 3.000
A3A N1A C6A C5A 120.000 3.000
A3A N6A C6A C5A 120.000 3.000
A3A C6A N6A HN62 120.000 3.000
A3A C6A N6A HN61 120.000 3.000
A3A HN62 N6A HN61 120.000 3.000
A3A C6A C5A N7A 132.000 3.000
A3A C6A C5A C4A 120.000 3.000
A3A N7A C5A C4A 108.000 3.000
A3A C5A N7A C8A 108.000 3.000
A3A N7A C8A H8A 126.000 3.000
A3A N7A C8A N9A 108.000 3.000
A3A H8A C8A N9A 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
A3A var_1 O1 P "O6'" "C5'" -54.244 20.000 1
A3A var_2 P "O6'" "C5'" "C4'" -179.977 20.000 1
A3A var_3 "O6'" "C5'" "C4'" "C3'" 179.520 20.000 3
A3A var_4 "C5'" "C4'" "O5'" "C1'" 90.000 20.000 1
A3A var_5 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
A3A var_6 "C4'" "C3'" "O3'" H1 -31.437 20.000 1
A3A var_7 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
A3A var_8 "C3'" "C2'" "C1'" N9A -120.000 20.000 3
A3A var_9 "C2'" "C1'" "O5'" "C4'" 0.000 20.000 1
A3A var_10 "C2'" "C1'" N9A C4A -91.815 20.000 1
A3A CONST_1 "C1'" N9A C4A N3A 0.000 0.000 0
A3A CONST_2 N9A C4A C5A C6A 180.000 0.000 0
A3A CONST_3 N9A C4A N3A C2A 180.000 0.000 0
A3A CONST_4 C4A N3A C2A N1A 0.000 0.000 0
A3A CONST_5 N3A C2A N1A C6A 0.000 0.000 0
A3A CONST_6 C2A N1A C6A C5A 0.000 0.000 0
A3A CONST_7 N1A C6A N6A HN61 -86.239 0.000 0
A3A CONST_8 N1A C6A C5A N7A 180.000 0.000 0
A3A CONST_9 C6A C5A N7A C8A 180.000 0.000 0
A3A CONST_10 C5A N7A C8A N9A 0.000 0.000 0
A3A CONST_11 N7A C8A N9A "C1'" 180.000 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
A3A chir_01 "C4'" "C5'" "O5'" "C3'" negativ
A3A chir_02 "C3'" "C4'" "O3'" "C2'" negativ
A3A chir_03 "C1'" N9A "O5'" "C2'" 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
A3A plan-1 C8A 0.020
A3A plan-1 N9A 0.020
A3A plan-1 N7A 0.020
A3A plan-1 H8A 0.020
A3A plan-1 C4A 0.020
A3A plan-1 "C1'" 0.020
A3A plan-1 C5A 0.020
A3A plan-1 N3A 0.020
A3A plan-1 C2A 0.020
A3A plan-1 N1A 0.020
A3A plan-1 C6A 0.020
A3A plan-1 H2A 0.020
A3A plan-1 N6A 0.020
A3A plan-1 HN62 0.020
A3A plan-1 HN61 0.020
A3A plan-2 N6A 0.020
A3A plan-2 C6A 0.020
A3A plan-2 HN61 0.020
A3A plan-2 HN62 0.020
# ------------------------------------------------------
|
