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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
XYA XYA '2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-H' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYA
#
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
XYA "O3'" O OH1 0.000 0.000 0.000 0.000
XYA H3 H H 0.000 0.677 0.310 0.616
XYA "C3'" C CH1 0.000 -1.017 -0.698 0.722
XYA "H3'" H H 0.000 -0.593 -1.574 1.232
XYA "C4'" C CH1 0.000 -1.699 0.241 1.740
XYA "H4'" H H 0.000 -1.995 -0.319 2.638
XYA "C5'" C CH2 0.000 -0.765 1.394 2.115
XYA "H5'1" H H 0.000 -0.539 1.984 1.224
XYA "H5'2" H H 0.000 0.163 0.991 2.527
XYA "O5'" O OH1 0.000 -1.400 2.224 3.089
XYA "H5'" H H 0.000 -0.810 2.952 3.326
XYA "C2'" C CH1 0.000 -2.164 -1.124 -0.225
XYA "H2'" H H 0.000 -1.955 -0.798 -1.254
XYA "O2'" O OH1 0.000 -2.351 -2.541 -0.177
XYA H1 H H 0.000 -1.544 -2.982 -0.473
XYA "C1'" C CH1 0.000 -3.401 -0.388 0.334
XYA "H1'" H H 0.000 -3.961 -1.044 1.015
XYA "O4'" O O2 0.000 -2.866 0.744 1.054
XYA N9 N NR5 0.000 -4.263 0.065 -0.761
XYA C4 C CR56 0.000 -5.249 -0.667 -1.374
XYA C5 C CR56 0.000 -5.796 0.170 -2.360
XYA N7 N NRD5 0.000 -5.134 1.351 -2.294
XYA C8 C CR15 0.000 -4.232 1.290 -1.359
XYA H8 H H 0.000 -3.556 2.093 -1.094
XYA N3 N NRD6 0.000 -5.734 -1.896 -1.229
XYA C2 C CR16 0.000 -6.716 -2.324 -1.993
XYA H2 H H 0.000 -7.088 -3.331 -1.849
XYA N1 N NRD6 0.000 -7.266 -1.572 -2.928
XYA C6 C CR6 0.000 -6.847 -0.330 -3.147
XYA N6 N NH2 0.000 -7.430 0.451 -4.130
XYA HN62 H H 0.000 -7.107 1.399 -4.294
XYA HN61 H H 0.000 -8.186 0.084 -4.699
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
XYA "O3'" n/a "C3'" START
XYA H3 "O3'" . .
XYA "C3'" "O3'" "C2'" .
XYA "H3'" "C3'" . .
XYA "C4'" "C3'" "C5'" .
XYA "H4'" "C4'" . .
XYA "C5'" "C4'" "O5'" .
XYA "H5'1" "C5'" . .
XYA "H5'2" "C5'" . .
XYA "O5'" "C5'" "H5'" .
XYA "H5'" "O5'" . .
XYA "C2'" "C3'" "C1'" .
XYA "H2'" "C2'" . .
XYA "O2'" "C2'" H1 .
XYA H1 "O2'" . .
XYA "C1'" "C2'" N9 .
XYA "H1'" "C1'" . .
XYA "O4'" "C1'" . .
XYA N9 "C1'" C4 .
XYA C4 N9 N3 .
XYA C5 C4 N7 .
XYA N7 C5 C8 .
XYA C8 N7 H8 .
XYA H8 C8 . .
XYA N3 C4 C2 .
XYA C2 N3 N1 .
XYA H2 C2 . .
XYA N1 C2 C6 .
XYA C6 N1 N6 .
XYA N6 C6 HN61 .
XYA HN62 N6 . .
XYA HN61 N6 . END
XYA "C4'" "O4'" . ADD
XYA N9 C8 . ADD
XYA C5 C6 . 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
XYA "O5'" "C5'" single 1.432 0.020
XYA "H5'" "O5'" single 0.967 0.020
XYA "C5'" "C4'" single 1.524 0.020
XYA "H5'1" "C5'" single 1.092 0.020
XYA "H5'2" "C5'" single 1.092 0.020
XYA "C4'" "O4'" single 1.426 0.020
XYA "C4'" "C3'" single 1.524 0.020
XYA "H4'" "C4'" single 1.099 0.020
XYA "O4'" "C1'" single 1.426 0.020
XYA N9 "C1'" single 1.485 0.020
XYA "C1'" "C2'" single 1.524 0.020
XYA "H1'" "C1'" single 1.099 0.020
XYA N9 C8 single 1.337 0.020
XYA C4 N9 single 1.337 0.020
XYA C8 N7 double 1.350 0.020
XYA H8 C8 single 1.083 0.020
XYA N7 C5 single 1.350 0.020
XYA C5 C6 double 1.490 0.020
XYA C5 C4 single 1.490 0.020
XYA C6 N1 single 1.350 0.020
XYA N6 C6 single 1.355 0.020
XYA N1 C2 double 1.337 0.020
XYA C2 N3 single 1.337 0.020
XYA H2 C2 single 1.083 0.020
XYA N3 C4 double 1.355 0.020
XYA HN61 N6 single 1.010 0.020
XYA HN62 N6 single 1.010 0.020
XYA "O2'" "C2'" single 1.432 0.020
XYA "C2'" "C3'" single 1.524 0.020
XYA "H2'" "C2'" single 1.099 0.020
XYA H1 "O2'" single 0.967 0.020
XYA "C3'" "O3'" single 1.432 0.020
XYA "H3'" "C3'" single 1.099 0.020
XYA H3 "O3'" single 0.967 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
XYA H3 "O3'" "C3'" 109.470 3.000
XYA "O3'" "C3'" "H3'" 109.470 3.000
XYA "O3'" "C3'" "C4'" 109.470 3.000
XYA "O3'" "C3'" "C2'" 109.470 3.000
XYA "H3'" "C3'" "C4'" 108.340 3.000
XYA "H3'" "C3'" "C2'" 108.340 3.000
XYA "C4'" "C3'" "C2'" 111.000 3.000
XYA "C3'" "C4'" "H4'" 108.340 3.000
XYA "C3'" "C4'" "C5'" 111.000 3.000
XYA "C3'" "C4'" "O4'" 109.470 3.000
XYA "H4'" "C4'" "C5'" 108.340 3.000
XYA "H4'" "C4'" "O4'" 109.470 3.000
XYA "C5'" "C4'" "O4'" 109.470 3.000
XYA "C4'" "C5'" "H5'1" 109.470 3.000
XYA "C4'" "C5'" "H5'2" 109.470 3.000
XYA "C4'" "C5'" "O5'" 109.470 3.000
XYA "H5'1" "C5'" "H5'2" 107.900 3.000
XYA "H5'1" "C5'" "O5'" 109.470 3.000
XYA "H5'2" "C5'" "O5'" 109.470 3.000
XYA "C5'" "O5'" "H5'" 109.470 3.000
XYA "C3'" "C2'" "H2'" 108.340 3.000
XYA "C3'" "C2'" "O2'" 109.470 3.000
XYA "C3'" "C2'" "C1'" 111.000 3.000
XYA "H2'" "C2'" "O2'" 109.470 3.000
XYA "H2'" "C2'" "C1'" 108.340 3.000
XYA "O2'" "C2'" "C1'" 109.470 3.000
XYA "C2'" "O2'" H1 109.470 3.000
XYA "C2'" "C1'" "H1'" 108.340 3.000
XYA "C2'" "C1'" "O4'" 109.470 3.000
XYA "C2'" "C1'" N9 109.470 3.000
XYA "H1'" "C1'" "O4'" 109.470 3.000
XYA "H1'" "C1'" N9 109.470 3.000
XYA "O4'" "C1'" N9 109.470 3.000
XYA "C1'" "O4'" "C4'" 111.800 3.000
XYA "C1'" N9 C4 126.000 3.000
XYA "C1'" N9 C8 126.000 3.000
XYA C4 N9 C8 108.000 3.000
XYA N9 C4 C5 108.000 3.000
XYA N9 C4 N3 132.000 3.000
XYA C5 C4 N3 120.000 3.000
XYA C4 C5 N7 108.000 3.000
XYA C4 C5 C6 120.000 3.000
XYA N7 C5 C6 132.000 3.000
XYA C5 N7 C8 108.000 3.000
XYA N7 C8 H8 126.000 3.000
XYA N7 C8 N9 108.000 3.000
XYA H8 C8 N9 126.000 3.000
XYA C4 N3 C2 120.000 3.000
XYA N3 C2 H2 120.000 3.000
XYA N3 C2 N1 120.000 3.000
XYA H2 C2 N1 120.000 3.000
XYA C2 N1 C6 120.000 3.000
XYA N1 C6 N6 120.000 3.000
XYA N1 C6 C5 120.000 3.000
XYA N6 C6 C5 120.000 3.000
XYA C6 N6 HN62 120.000 3.000
XYA C6 N6 HN61 120.000 3.000
XYA HN62 N6 HN61 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
XYA var_1 H3 "O3'" "C3'" "C2'" 176.218 20.000 1
XYA var_2 "O3'" "C3'" "C4'" "C5'" -30.000 20.000 3
XYA var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
XYA var_4 "C3'" "C4'" "C5'" "O5'" -178.088 20.000 3
XYA var_5 "C4'" "C5'" "O5'" "H5'" 179.988 20.000 1
XYA var_6 "O3'" "C3'" "C2'" "C1'" -120.000 20.000 3
XYA var_7 "C3'" "C2'" "O2'" H1 -61.475 20.000 1
XYA var_8 "C3'" "C2'" "C1'" N9 150.000 20.000 3
XYA var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
XYA var_10 "C2'" "C1'" N9 C4 86.532 20.000 1
XYA CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
XYA CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
XYA CONST_3 N9 C4 C5 N7 0.000 0.000 0
XYA CONST_4 C4 C5 C6 N1 0.000 0.000 0
XYA CONST_5 C4 C5 N7 C8 0.000 0.000 0
XYA CONST_6 C5 N7 C8 N9 0.000 0.000 0
XYA CONST_7 N9 C4 N3 C2 180.000 0.000 0
XYA CONST_8 C4 N3 C2 N1 0.000 0.000 0
XYA CONST_9 N3 C2 N1 C6 0.000 0.000 0
XYA CONST_10 C2 N1 C6 N6 180.000 0.000 0
XYA CONST_11 N1 C6 N6 HN61 -0.072 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
XYA chir_01 "C4'" "C5'" "O4'" "C3'" negativ
XYA chir_02 "C1'" "O4'" N9 "C2'" negativ
XYA chir_03 "C2'" "C1'" "O2'" "C3'" positiv
XYA chir_04 "C3'" "C4'" "C2'" "O3'" 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
XYA plan-1 N9 0.020
XYA plan-1 "C1'" 0.020
XYA plan-1 C8 0.020
XYA plan-1 C4 0.020
XYA plan-1 N7 0.020
XYA plan-1 H8 0.020
XYA plan-1 C5 0.020
XYA plan-1 C6 0.020
XYA plan-1 N1 0.020
XYA plan-1 C2 0.020
XYA plan-1 N3 0.020
XYA plan-1 N6 0.020
XYA plan-1 H2 0.020
XYA plan-1 HN62 0.020
XYA plan-1 HN61 0.020
XYA plan-2 N6 0.020
XYA plan-2 C6 0.020
XYA plan-2 HN61 0.020
XYA plan-2 HN62 0.020
# ------------------------------------------------------
|
