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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
ADI ADI '2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHAT' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADI
#
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
ADI O2A O OP -0.500 0.000 0.000 0.000
ADI PA P P 0.000 -0.565 -0.983 -0.956
ADI O1A O OP -0.500 -0.305 -0.529 -2.343
ADI O3A O O2 0.000 0.126 -2.417 -0.723
ADI PB P P 0.000 1.704 -2.220 -0.975
ADI O3B O OP -0.666 1.933 -1.737 -2.390
ADI O2B O OP -0.666 2.416 -3.539 -0.770
ADI O1B O OP -0.666 2.245 -1.199 0.002
ADI "O5'" O O2 0.000 -2.153 -1.107 -0.720
ADI "C5'" C CH2 0.000 -2.707 0.191 -0.941
ADI "H5'1" H H 0.000 -2.489 0.510 -1.962
ADI "H5'2" H H 0.000 -2.264 0.899 -0.237
ADI "C4'" C CH1 0.000 -4.221 0.143 -0.732
ADI "H4'" H H 0.000 -4.678 -0.601 -1.398
ADI "C3'" C CH2 0.000 -4.849 1.539 -0.965
ADI "H3'1" H H 0.000 -5.098 1.726 -2.011
ADI "H3'2" H H 0.000 -4.228 2.355 -0.588
ADI "C2'" C CH2 0.000 -6.151 1.453 -0.131
ADI "H2'1" H H 0.000 -7.016 1.197 -0.746
ADI "H2'2" H H 0.000 -6.352 2.379 0.412
ADI "C1'" C CH1 0.000 -5.880 0.316 0.874
ADI "H1'" H H 0.000 -6.591 -0.505 0.708
ADI "O4'" O O2 0.000 -4.538 -0.147 0.648
ADI N9 N NR5 0.000 -6.011 0.819 2.243
ADI C4 C CR56 0.000 -7.157 0.832 2.997
ADI C5 C CR56 0.000 -6.803 1.406 4.229
ADI N7 N NRD5 0.000 -5.482 1.702 4.168
ADI C8 C CR15 0.000 -5.017 1.360 3.001
ADI H8 H H 0.000 -3.991 1.486 2.680
ADI N3 N NRD6 0.000 -8.414 0.447 2.802
ADI C2 C CR16 0.000 -9.315 0.594 3.750
ADI H2 H H 0.000 -10.331 0.269 3.558
ADI N1 N NRD6 0.000 -9.029 1.124 4.924
ADI C6 C CR6 0.000 -7.800 1.537 5.211
ADI N6 N NH2 0.000 -7.509 2.092 6.445
ADI HN62 H H 0.000 -6.569 2.409 6.660
ADI HN61 H H 0.000 -8.233 2.188 7.151
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
ADI O2A n/a PA START
ADI PA O2A "O5'" .
ADI O1A PA . .
ADI O3A PA PB .
ADI PB O3A O1B .
ADI O3B PB . .
ADI O2B PB . .
ADI O1B PB . .
ADI "O5'" PA "C5'" .
ADI "C5'" "O5'" "C4'" .
ADI "H5'1" "C5'" . .
ADI "H5'2" "C5'" . .
ADI "C4'" "C5'" "C3'" .
ADI "H4'" "C4'" . .
ADI "C3'" "C4'" "C2'" .
ADI "H3'1" "C3'" . .
ADI "H3'2" "C3'" . .
ADI "C2'" "C3'" "C1'" .
ADI "H2'1" "C2'" . .
ADI "H2'2" "C2'" . .
ADI "C1'" "C2'" N9 .
ADI "H1'" "C1'" . .
ADI "O4'" "C1'" . .
ADI N9 "C1'" C4 .
ADI C4 N9 N3 .
ADI C5 C4 N7 .
ADI N7 C5 C8 .
ADI C8 N7 H8 .
ADI H8 C8 . .
ADI N3 C4 C2 .
ADI C2 N3 N1 .
ADI H2 C2 . .
ADI N1 C2 C6 .
ADI C6 N1 N6 .
ADI N6 C6 HN61 .
ADI HN62 N6 . .
ADI HN61 N6 . END
ADI "C4'" "O4'" . ADD
ADI N9 C8 . ADD
ADI 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
ADI O1B PB deloc 1.510 0.020
ADI O2B PB deloc 1.510 0.020
ADI O3B PB deloc 1.510 0.020
ADI PB O3A single 1.610 0.020
ADI O1A PA deloc 1.510 0.020
ADI PA O2A deloc 1.510 0.020
ADI O3A PA single 1.610 0.020
ADI "O5'" PA single 1.610 0.020
ADI "C5'" "O5'" single 1.426 0.020
ADI "C4'" "C5'" single 1.524 0.020
ADI "H5'1" "C5'" single 1.092 0.020
ADI "H5'2" "C5'" single 1.092 0.020
ADI "C4'" "O4'" single 1.426 0.020
ADI "C3'" "C4'" single 1.524 0.020
ADI "H4'" "C4'" single 1.099 0.020
ADI "O4'" "C1'" single 1.426 0.020
ADI "C2'" "C3'" single 1.524 0.020
ADI "H3'1" "C3'" single 1.092 0.020
ADI "H3'2" "C3'" single 1.092 0.020
ADI "C1'" "C2'" single 1.524 0.020
ADI "H2'1" "C2'" single 1.092 0.020
ADI "H2'2" "C2'" single 1.092 0.020
ADI N9 "C1'" single 1.485 0.020
ADI "H1'" "C1'" single 1.099 0.020
ADI N9 C8 single 1.337 0.020
ADI C4 N9 single 1.337 0.020
ADI C8 N7 double 1.350 0.020
ADI H8 C8 single 1.083 0.020
ADI N7 C5 single 1.350 0.020
ADI C5 C6 single 1.490 0.020
ADI C5 C4 double 1.490 0.020
ADI N6 C6 single 1.355 0.020
ADI C6 N1 double 1.350 0.020
ADI HN61 N6 single 1.010 0.020
ADI HN62 N6 single 1.010 0.020
ADI N1 C2 single 1.337 0.020
ADI C2 N3 double 1.337 0.020
ADI H2 C2 single 1.083 0.020
ADI N3 C4 single 1.355 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
ADI O2A PA O1A 119.900 3.000
ADI O2A PA O3A 108.200 3.000
ADI O2A PA "O5'" 108.200 3.000
ADI O1A PA O3A 108.200 3.000
ADI O1A PA "O5'" 108.200 3.000
ADI O3A PA "O5'" 102.600 3.000
ADI PA O3A PB 120.500 3.000
ADI O3A PB O3B 108.200 3.000
ADI O3A PB O2B 108.200 3.000
ADI O3A PB O1B 108.200 3.000
ADI O3B PB O2B 119.900 3.000
ADI O3B PB O1B 119.900 3.000
ADI O2B PB O1B 119.900 3.000
ADI PA "O5'" "C5'" 120.500 3.000
ADI "O5'" "C5'" "H5'1" 109.470 3.000
ADI "O5'" "C5'" "H5'2" 109.470 3.000
ADI "O5'" "C5'" "C4'" 109.470 3.000
ADI "H5'1" "C5'" "H5'2" 107.900 3.000
ADI "H5'1" "C5'" "C4'" 109.470 3.000
ADI "H5'2" "C5'" "C4'" 109.470 3.000
ADI "C5'" "C4'" "H4'" 108.340 3.000
ADI "C5'" "C4'" "C3'" 109.470 3.000
ADI "C5'" "C4'" "O4'" 109.470 3.000
ADI "H4'" "C4'" "C3'" 108.340 3.000
ADI "H4'" "C4'" "O4'" 109.470 3.000
ADI "C3'" "C4'" "O4'" 109.470 3.000
ADI "C4'" "C3'" "H3'1" 109.470 3.000
ADI "C4'" "C3'" "H3'2" 109.470 3.000
ADI "C4'" "C3'" "C2'" 111.000 3.000
ADI "H3'1" "C3'" "H3'2" 107.900 3.000
ADI "H3'1" "C3'" "C2'" 109.470 3.000
ADI "H3'2" "C3'" "C2'" 109.470 3.000
ADI "C3'" "C2'" "H2'1" 109.470 3.000
ADI "C3'" "C2'" "H2'2" 109.470 3.000
ADI "C3'" "C2'" "C1'" 111.000 3.000
ADI "H2'1" "C2'" "H2'2" 107.900 3.000
ADI "H2'1" "C2'" "C1'" 109.470 3.000
ADI "H2'2" "C2'" "C1'" 109.470 3.000
ADI "C2'" "C1'" "H1'" 108.340 3.000
ADI "C2'" "C1'" "O4'" 109.470 3.000
ADI "C2'" "C1'" N9 109.470 3.000
ADI "H1'" "C1'" "O4'" 109.470 3.000
ADI "H1'" "C1'" N9 109.470 3.000
ADI "O4'" "C1'" N9 109.470 3.000
ADI "C1'" "O4'" "C4'" 111.800 3.000
ADI "C1'" N9 C4 126.000 3.000
ADI "C1'" N9 C8 126.000 3.000
ADI C4 N9 C8 108.000 3.000
ADI N9 C4 C5 108.000 3.000
ADI N9 C4 N3 132.000 3.000
ADI C5 C4 N3 120.000 3.000
ADI C4 C5 N7 108.000 3.000
ADI C4 C5 C6 120.000 3.000
ADI N7 C5 C6 132.000 3.000
ADI C5 N7 C8 108.000 3.000
ADI N7 C8 H8 126.000 3.000
ADI N7 C8 N9 108.000 3.000
ADI H8 C8 N9 126.000 3.000
ADI C4 N3 C2 120.000 3.000
ADI N3 C2 H2 120.000 3.000
ADI N3 C2 N1 120.000 3.000
ADI H2 C2 N1 120.000 3.000
ADI C2 N1 C6 120.000 3.000
ADI N1 C6 N6 120.000 3.000
ADI N1 C6 C5 120.000 3.000
ADI N6 C6 C5 120.000 3.000
ADI C6 N6 HN62 120.000 3.000
ADI C6 N6 HN61 120.000 3.000
ADI 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
ADI var_1 O2A PA O3A PB -60.016 20.000 1
ADI var_2 PA O3A PB O1B 60.036 20.000 1
ADI var_3 O2A PA "O5'" "C5'" 59.966 20.000 1
ADI var_4 PA "O5'" "C5'" "C4'" -180.000 20.000 1
ADI var_5 "O5'" "C5'" "C4'" "C3'" 179.995 20.000 3
ADI var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ADI var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ADI var_8 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
ADI var_9 "C3'" "C2'" "C1'" N9 120.000 20.000 3
ADI var_10 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ADI var_11 "C2'" "C1'" N9 C4 90.255 20.000 1
ADI CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ADI CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ADI CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADI CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADI CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADI CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADI CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADI CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADI CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADI CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADI CONST_11 N1 C6 N6 HN61 0.118 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
ADI chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ADI chir_02 "C1'" "O4'" "C2'" N9 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
ADI plan-1 N9 0.020
ADI plan-1 "C1'" 0.020
ADI plan-1 C8 0.020
ADI plan-1 C4 0.020
ADI plan-1 N7 0.020
ADI plan-1 H8 0.020
ADI plan-1 C5 0.020
ADI plan-1 C6 0.020
ADI plan-1 N1 0.020
ADI plan-1 C2 0.020
ADI plan-1 N3 0.020
ADI plan-1 N6 0.020
ADI plan-1 H2 0.020
ADI plan-1 HN62 0.020
ADI plan-1 HN61 0.020
ADI plan-2 N6 0.020
ADI plan-2 C6 0.020
ADI plan-2 HN61 0.020
ADI plan-2 HN62 0.020
# ------------------------------------------------------
|
