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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
ACK ACK '"(3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACK
#
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
ACK O1P O OP -0.500 0.000 0.000 0.000
ACK P P P 0.000 -1.262 0.031 0.778
ACK O3P O OP -0.500 -1.067 0.576 2.144
ACK "O5'" O O2 0.000 -1.946 -1.449 0.834
ACK "C5'" C CH1 0.000 -3.349 -1.159 0.976
ACK "H5'" H H 0.000 -3.676 -1.280 2.018
ACK "C2'" C CH1 0.000 -3.649 0.266 0.458
ACK "H2'" H H 0.000 -4.122 0.885 1.232
ACK O2P O O2 0.000 -2.418 0.860 -0.021
ACK "C1'" C CH1 0.000 -4.596 0.035 -0.742
ACK "H1'" H H 0.000 -4.024 0.009 -1.680
ACK "O4'" O O2 0.000 -5.207 -1.248 -0.490
ACK "C4'" C CH1 0.000 -4.147 -2.081 0.028
ACK "H4'" H H 0.000 -3.505 -2.436 -0.790
ACK "C3'" C CH2 0.000 -4.728 -3.267 0.800
ACK "H3'1" H H 0.000 -5.420 -2.902 1.561
ACK "H3'2" H H 0.000 -3.919 -3.821 1.280
ACK "O3'" O OH1 0.000 -5.424 -4.128 -0.105
ACK "H3'" H H 0.000 -5.792 -4.877 0.383
ACK N9 N NR5 0.000 -5.615 1.085 -0.795
ACK C4 C CR56 0.000 -5.493 2.306 -1.410
ACK C5 C CR56 0.000 -6.712 2.971 -1.195
ACK N7 N NRD5 0.000 -7.503 2.135 -0.481
ACK C8 C CR15 0.000 -6.860 1.029 -0.243
ACK H8 H H 0.000 -7.256 0.188 0.312
ACK N3 N NRD6 0.000 -4.535 2.918 -2.098
ACK C2 C CR16 0.000 -4.723 4.129 -2.577
ACK H2 H H 0.000 -3.921 4.599 -3.133
ACK N1 N NRD6 0.000 -5.852 4.792 -2.406
ACK C6 C CR6 0.000 -6.867 4.260 -1.732
ACK N6 N NH2 0.000 -8.047 4.963 -1.558
ACK H6N2 H H 0.000 -8.820 4.554 -1.042
ACK H6N1 H H 0.000 -8.153 5.896 -1.945
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
ACK O1P n/a P START
ACK P O1P "O5'" .
ACK O3P P . .
ACK "O5'" P "C5'" .
ACK "C5'" "O5'" "C2'" .
ACK "H5'" "C5'" . .
ACK "C2'" "C5'" "C1'" .
ACK "H2'" "C2'" . .
ACK O2P "C2'" . .
ACK "C1'" "C2'" N9 .
ACK "H1'" "C1'" . .
ACK "O4'" "C1'" "C4'" .
ACK "C4'" "O4'" "C3'" .
ACK "H4'" "C4'" . .
ACK "C3'" "C4'" "O3'" .
ACK "H3'1" "C3'" . .
ACK "H3'2" "C3'" . .
ACK "O3'" "C3'" "H3'" .
ACK "H3'" "O3'" . .
ACK N9 "C1'" C4 .
ACK C4 N9 N3 .
ACK C5 C4 N7 .
ACK N7 C5 C8 .
ACK C8 N7 H8 .
ACK H8 C8 . .
ACK N3 C4 C2 .
ACK C2 N3 N1 .
ACK H2 C2 . .
ACK N1 C2 C6 .
ACK C6 N1 N6 .
ACK N6 C6 H6N1 .
ACK H6N2 N6 . .
ACK H6N1 N6 . END
ACK P O2P . ADD
ACK "C5'" "C4'" . ADD
ACK N9 C8 . ADD
ACK 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
ACK O3P P deloc 1.510 0.020
ACK P O1P deloc 1.510 0.020
ACK P O2P single 1.610 0.020
ACK "O5'" P single 1.610 0.020
ACK O2P "C2'" single 1.426 0.020
ACK "C5'" "O5'" single 1.426 0.020
ACK "C5'" "C4'" single 1.524 0.020
ACK "C2'" "C5'" single 1.524 0.020
ACK "H5'" "C5'" single 1.099 0.020
ACK "C4'" "O4'" single 1.426 0.020
ACK "C3'" "C4'" single 1.524 0.020
ACK "H4'" "C4'" single 1.099 0.020
ACK "O4'" "C1'" single 1.426 0.020
ACK "O3'" "C3'" single 1.432 0.020
ACK "H3'1" "C3'" single 1.092 0.020
ACK "H3'2" "C3'" single 1.092 0.020
ACK "H3'" "O3'" single 0.967 0.020
ACK N9 "C1'" single 1.485 0.020
ACK "C1'" "C2'" single 1.524 0.020
ACK "H1'" "C1'" single 1.099 0.020
ACK N9 C8 single 1.337 0.020
ACK C4 N9 single 1.337 0.020
ACK C8 N7 double 1.350 0.020
ACK H8 C8 single 1.083 0.020
ACK N7 C5 single 1.350 0.020
ACK C5 C6 double 1.490 0.020
ACK C5 C4 single 1.490 0.020
ACK N6 C6 single 1.355 0.020
ACK C6 N1 single 1.350 0.020
ACK H6N1 N6 single 1.010 0.020
ACK H6N2 N6 single 1.010 0.020
ACK N1 C2 double 1.337 0.020
ACK C2 N3 single 1.337 0.020
ACK H2 C2 single 1.083 0.020
ACK N3 C4 double 1.355 0.020
ACK "H2'" "C2'" 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
ACK O1P P O3P 119.900 3.000
ACK O1P P "O5'" 108.200 3.000
ACK O1P P O2P 108.200 3.000
ACK O3P P "O5'" 108.200 3.000
ACK O3P P O2P 108.200 3.000
ACK "O5'" P O2P 102.600 3.000
ACK P "O5'" "C5'" 120.500 3.000
ACK "O5'" "C5'" "H5'" 109.470 3.000
ACK "O5'" "C5'" "C2'" 109.470 3.000
ACK "O5'" "C5'" "C4'" 109.470 3.000
ACK "H5'" "C5'" "C2'" 108.340 3.000
ACK "H5'" "C5'" "C4'" 108.340 3.000
ACK "C2'" "C5'" "C4'" 111.000 3.000
ACK "C5'" "C2'" "H2'" 108.340 3.000
ACK "C5'" "C2'" O2P 109.470 3.000
ACK "C5'" "C2'" "C1'" 111.000 3.000
ACK "H2'" "C2'" O2P 109.470 3.000
ACK "H2'" "C2'" "C1'" 108.340 3.000
ACK O2P "C2'" "C1'" 109.470 3.000
ACK "C2'" O2P P 120.500 3.000
ACK "C2'" "C1'" "H1'" 108.340 3.000
ACK "C2'" "C1'" "O4'" 109.470 3.000
ACK "C2'" "C1'" N9 109.470 3.000
ACK "H1'" "C1'" "O4'" 109.470 3.000
ACK "H1'" "C1'" N9 109.470 3.000
ACK "O4'" "C1'" N9 109.470 3.000
ACK "C1'" "O4'" "C4'" 111.800 3.000
ACK "O4'" "C4'" "H4'" 109.470 3.000
ACK "O4'" "C4'" "C3'" 109.470 3.000
ACK "O4'" "C4'" "C5'" 109.470 3.000
ACK "H4'" "C4'" "C3'" 108.340 3.000
ACK "H4'" "C4'" "C5'" 108.340 3.000
ACK "C3'" "C4'" "C5'" 111.000 3.000
ACK "C4'" "C3'" "H3'1" 109.470 3.000
ACK "C4'" "C3'" "H3'2" 109.470 3.000
ACK "C4'" "C3'" "O3'" 109.470 3.000
ACK "H3'1" "C3'" "H3'2" 107.900 3.000
ACK "H3'1" "C3'" "O3'" 109.470 3.000
ACK "H3'2" "C3'" "O3'" 109.470 3.000
ACK "C3'" "O3'" "H3'" 109.470 3.000
ACK "C1'" N9 C4 126.000 3.000
ACK "C1'" N9 C8 126.000 3.000
ACK C4 N9 C8 108.000 3.000
ACK N9 C4 C5 108.000 3.000
ACK N9 C4 N3 132.000 3.000
ACK C5 C4 N3 120.000 3.000
ACK C4 C5 N7 108.000 3.000
ACK C4 C5 C6 120.000 3.000
ACK N7 C5 C6 132.000 3.000
ACK C5 N7 C8 108.000 3.000
ACK N7 C8 H8 126.000 3.000
ACK N7 C8 N9 108.000 3.000
ACK H8 C8 N9 126.000 3.000
ACK C4 N3 C2 120.000 3.000
ACK N3 C2 H2 120.000 3.000
ACK N3 C2 N1 120.000 3.000
ACK H2 C2 N1 120.000 3.000
ACK C2 N1 C6 120.000 3.000
ACK N1 C6 N6 120.000 3.000
ACK N1 C6 C5 120.000 3.000
ACK N6 C6 C5 120.000 3.000
ACK C6 N6 H6N2 120.000 3.000
ACK C6 N6 H6N1 120.000 3.000
ACK H6N2 N6 H6N1 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
ACK var_1 O1P P O2P "C2'" 150.000 20.000 1
ACK var_2 O1P P "O5'" "C5'" -150.000 20.000 1
ACK var_3 P "O5'" "C5'" "C2'" 30.000 20.000 1
ACK var_4 "O5'" "C5'" "C4'" "O4'" -150.000 20.000 3
ACK var_5 "O5'" "C5'" "C2'" "C1'" 120.000 20.000 3
ACK var_6 "C5'" "C2'" O2P P -30.000 20.000 1
ACK var_7 "C5'" "C2'" "C1'" N9 150.000 20.000 3
ACK var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ACK var_9 "C1'" "O4'" "C4'" "C3'" 150.000 20.000 1
ACK var_10 "O4'" "C4'" "C3'" "O3'" 66.437 20.000 3
ACK var_11 "C4'" "C3'" "O3'" "H3'" -179.979 20.000 1
ACK var_12 "C2'" "C1'" N9 C4 86.516 20.000 1
ACK CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ACK CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ACK CONST_3 N9 C4 C5 N7 0.000 0.000 0
ACK CONST_4 C4 C5 C6 N1 0.000 0.000 0
ACK CONST_5 C4 C5 N7 C8 0.000 0.000 0
ACK CONST_6 C5 N7 C8 N9 0.000 0.000 0
ACK CONST_7 N9 C4 N3 C2 180.000 0.000 0
ACK CONST_8 C4 N3 C2 N1 0.000 0.000 0
ACK CONST_9 N3 C2 N1 C6 0.000 0.000 0
ACK CONST_10 C2 N1 C6 N6 180.000 0.000 0
ACK CONST_11 N1 C6 N6 H6N1 0.050 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
ACK chir_01 "C5'" "O5'" "C4'" "C2'" positiv
ACK chir_02 "C4'" "C5'" "O4'" "C3'" positiv
ACK chir_03 "C1'" "O4'" N9 "C2'" negativ
ACK chir_04 "C2'" O2P "C5'" "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
ACK plan-1 N9 0.020
ACK plan-1 "C1'" 0.020
ACK plan-1 C8 0.020
ACK plan-1 C4 0.020
ACK plan-1 N7 0.020
ACK plan-1 H8 0.020
ACK plan-1 C5 0.020
ACK plan-1 C6 0.020
ACK plan-1 N1 0.020
ACK plan-1 C2 0.020
ACK plan-1 N3 0.020
ACK plan-1 N6 0.020
ACK plan-1 H2 0.020
ACK plan-1 H6N2 0.020
ACK plan-1 H6N1 0.020
ACK plan-2 N6 0.020
ACK plan-2 C6 0.020
ACK plan-2 H6N1 0.020
ACK plan-2 H6N2 0.020
# ------------------------------------------------------
|
