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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
3L1 3L1 '(2S,3R,5S)-5-(6-amino-9H-purin-9-yl)' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3L1
#
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
3L1 "O5'" O OH1 0.000 0.000 0.000 0.000
3L1 "HO5'" H H 0.000 0.779 0.323 0.473
3L1 "C5'" C CH2 0.000 -0.905 -0.599 0.929
3L1 "H5'" H H 0.000 -1.210 0.144 1.670
3L1 "H5'A" H H 0.000 -0.411 -1.432 1.432
3L1 "C4'" C CH1 0.000 -2.138 -1.111 0.181
3L1 "H4'" H H 0.000 -1.831 -1.786 -0.630
3L1 "O4'" O O2 0.000 -2.878 -0.002 -0.358
3L1 "C3'" C CH1 0.000 -3.072 -1.854 1.157
3L1 "H3'" H H 0.000 -2.673 -1.811 2.180
3L1 "O3'" O OH1 0.000 -3.249 -3.210 0.744
3L1 "HO3'" H H 0.000 -3.882 -3.645 1.331
3L1 "C2'" C CH2 0.000 -4.410 -1.081 1.063
3L1 "H2'" H H 0.000 -4.531 -0.340 1.856
3L1 "H2'A" H H 0.000 -5.282 -1.738 1.045
3L1 "C1'" C CH1 0.000 -4.276 -0.361 -0.302
3L1 "H1'" H H 0.000 -4.533 -1.042 -1.126
3L1 N9 N NR5 0.000 -5.118 0.837 -0.340
3L1 C4 C CR56 0.000 -6.426 0.898 -0.751
3L1 N3 N NRD6 0.000 -7.306 0.015 -1.210
3L1 C2 C CR16 0.000 -8.527 0.390 -1.530
3L1 H2 H H 0.000 -9.220 -0.354 -1.901
3L1 N1 N NRD6 0.000 -8.937 1.640 -1.416
3L1 C8 C CR15 0.000 -4.741 2.099 0.012
3L1 H8 H H 0.000 -3.757 2.376 0.369
3L1 N7 N NRD5 0.000 -5.738 2.921 -0.144
3L1 C5 C CR56 0.000 -6.811 2.242 -0.617
3L1 C6 C CR6 0.000 -8.127 2.592 -0.966
3L1 N6 N NH2 0.000 -8.566 3.899 -0.850
3L1 HN6A H H 0.000 -7.943 4.623 -0.506
3L1 HN6 H H 0.000 -9.515 4.150 -1.108
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
3L1 "O5'" n/a "C5'" START
3L1 "HO5'" "O5'" . .
3L1 "C5'" "O5'" "C4'" .
3L1 "H5'" "C5'" . .
3L1 "H5'A" "C5'" . .
3L1 "C4'" "C5'" "C3'" .
3L1 "H4'" "C4'" . .
3L1 "O4'" "C4'" . .
3L1 "C3'" "C4'" "C2'" .
3L1 "H3'" "C3'" . .
3L1 "O3'" "C3'" "HO3'" .
3L1 "HO3'" "O3'" . .
3L1 "C2'" "C3'" "C1'" .
3L1 "H2'" "C2'" . .
3L1 "H2'A" "C2'" . .
3L1 "C1'" "C2'" N9 .
3L1 "H1'" "C1'" . .
3L1 N9 "C1'" C8 .
3L1 C4 N9 N3 .
3L1 N3 C4 C2 .
3L1 C2 N3 N1 .
3L1 H2 C2 . .
3L1 N1 C2 . .
3L1 C8 N9 N7 .
3L1 H8 C8 . .
3L1 N7 C8 C5 .
3L1 C5 N7 C6 .
3L1 C6 C5 N6 .
3L1 N6 C6 HN6 .
3L1 HN6A N6 . .
3L1 HN6 N6 . END
3L1 C6 N1 . ADD
3L1 C4 C5 . ADD
3L1 "C1'" "O4'" . 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
3L1 N6 C6 single 1.355 0.020
3L1 C6 N1 double 1.350 0.020
3L1 C6 C5 single 1.490 0.020
3L1 N1 C2 single 1.337 0.020
3L1 C2 N3 double 1.337 0.020
3L1 N3 C4 single 1.355 0.020
3L1 C4 C5 double 1.490 0.020
3L1 C4 N9 single 1.337 0.020
3L1 C5 N7 single 1.350 0.020
3L1 N7 C8 double 1.350 0.020
3L1 C8 N9 single 1.337 0.020
3L1 N9 "C1'" single 1.485 0.020
3L1 "C1'" "O4'" single 1.426 0.020
3L1 "C1'" "C2'" single 1.524 0.020
3L1 "O4'" "C4'" single 1.426 0.020
3L1 "C2'" "C3'" single 1.524 0.020
3L1 "O3'" "C3'" single 1.432 0.020
3L1 "C3'" "C4'" single 1.524 0.020
3L1 "C4'" "C5'" single 1.524 0.020
3L1 "C5'" "O5'" single 1.432 0.020
3L1 HN6 N6 single 1.010 0.020
3L1 HN6A N6 single 1.010 0.020
3L1 H2 C2 single 1.083 0.020
3L1 H8 C8 single 1.083 0.020
3L1 "H1'" "C1'" single 1.099 0.020
3L1 "H2'" "C2'" single 1.092 0.020
3L1 "H2'A" "C2'" single 1.092 0.020
3L1 "H3'" "C3'" single 1.099 0.020
3L1 "HO3'" "O3'" single 0.967 0.020
3L1 "H4'" "C4'" single 1.099 0.020
3L1 "H5'" "C5'" single 1.092 0.020
3L1 "H5'A" "C5'" single 1.092 0.020
3L1 "HO5'" "O5'" 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
3L1 "HO5'" "O5'" "C5'" 109.470 3.000
3L1 "O5'" "C5'" "H5'" 109.470 3.000
3L1 "O5'" "C5'" "H5'A" 109.470 3.000
3L1 "O5'" "C5'" "C4'" 109.470 3.000
3L1 "H5'" "C5'" "H5'A" 107.900 3.000
3L1 "H5'" "C5'" "C4'" 109.470 3.000
3L1 "H5'A" "C5'" "C4'" 109.470 3.000
3L1 "C5'" "C4'" "H4'" 108.340 3.000
3L1 "C5'" "C4'" "O4'" 109.470 3.000
3L1 "C5'" "C4'" "C3'" 111.000 3.000
3L1 "H4'" "C4'" "O4'" 109.470 3.000
3L1 "H4'" "C4'" "C3'" 108.340 3.000
3L1 "O4'" "C4'" "C3'" 109.470 3.000
3L1 "C4'" "O4'" "C1'" 111.800 3.000
3L1 "C4'" "C3'" "H3'" 108.340 3.000
3L1 "C4'" "C3'" "O3'" 109.470 3.000
3L1 "C4'" "C3'" "C2'" 111.000 3.000
3L1 "H3'" "C3'" "O3'" 109.470 3.000
3L1 "H3'" "C3'" "C2'" 108.340 3.000
3L1 "O3'" "C3'" "C2'" 109.470 3.000
3L1 "C3'" "O3'" "HO3'" 109.470 3.000
3L1 "C3'" "C2'" "H2'" 109.470 3.000
3L1 "C3'" "C2'" "H2'A" 109.470 3.000
3L1 "C3'" "C2'" "C1'" 111.000 3.000
3L1 "H2'" "C2'" "H2'A" 107.900 3.000
3L1 "H2'" "C2'" "C1'" 109.470 3.000
3L1 "H2'A" "C2'" "C1'" 109.470 3.000
3L1 "C2'" "C1'" "H1'" 108.340 3.000
3L1 "C2'" "C1'" N9 109.470 3.000
3L1 "C2'" "C1'" "O4'" 109.470 3.000
3L1 "H1'" "C1'" N9 109.470 3.000
3L1 "H1'" "C1'" "O4'" 109.470 3.000
3L1 N9 "C1'" "O4'" 109.470 3.000
3L1 "C1'" N9 C4 126.000 3.000
3L1 "C1'" N9 C8 126.000 3.000
3L1 C4 N9 C8 108.000 3.000
3L1 N9 C4 N3 132.000 3.000
3L1 N9 C4 C5 108.000 3.000
3L1 N3 C4 C5 120.000 3.000
3L1 C4 N3 C2 120.000 3.000
3L1 N3 C2 H2 120.000 3.000
3L1 N3 C2 N1 120.000 3.000
3L1 H2 C2 N1 120.000 3.000
3L1 C2 N1 C6 120.000 3.000
3L1 N9 C8 H8 126.000 3.000
3L1 N9 C8 N7 108.000 3.000
3L1 H8 C8 N7 126.000 3.000
3L1 C8 N7 C5 108.000 3.000
3L1 N7 C5 C6 132.000 3.000
3L1 N7 C5 C4 108.000 3.000
3L1 C6 C5 C4 120.000 3.000
3L1 C5 C6 N6 120.000 3.000
3L1 C5 C6 N1 120.000 3.000
3L1 N6 C6 N1 120.000 3.000
3L1 C6 N6 HN6A 120.000 3.000
3L1 C6 N6 HN6 120.000 3.000
3L1 HN6A N6 HN6 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
3L1 var_1 "HO5'" "O5'" "C5'" "C4'" -179.993 20.000 1
3L1 var_2 "O5'" "C5'" "C4'" "C3'" 175.704 20.000 3
3L1 var_3 "C5'" "C4'" "O4'" "C1'" -150.000 20.000 1
3L1 var_4 "C5'" "C4'" "C3'" "C2'" 120.000 20.000 3
3L1 var_5 "C4'" "C3'" "O3'" "HO3'" -176.228 20.000 1
3L1 var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
3L1 var_7 "C3'" "C2'" "C1'" N9 -150.000 20.000 3
3L1 var_8 "C2'" "C1'" "O4'" "C4'" 30.000 20.000 1
3L1 var_9 "C2'" "C1'" N9 C8 91.378 20.000 1
3L1 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
3L1 CONST_2 N9 C4 C5 N7 0.000 0.000 0
3L1 CONST_3 N9 C4 N3 C2 180.000 0.000 0
3L1 CONST_4 C4 N3 C2 N1 0.000 0.000 0
3L1 CONST_5 N3 C2 N1 C6 0.000 0.000 0
3L1 CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
3L1 CONST_7 N9 C8 N7 C5 0.000 0.000 0
3L1 CONST_8 C8 N7 C5 C6 180.000 0.000 0
3L1 CONST_9 N7 C5 C6 N6 0.000 0.000 0
3L1 CONST_10 C5 C6 N1 C2 0.000 0.000 0
3L1 CONST_11 C5 C6 N6 HN6 179.674 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
3L1 chir_01 "C1'" N9 "O4'" "C2'" negativ
3L1 chir_02 "C3'" "C2'" "O3'" "C4'" negativ
3L1 chir_03 "C4'" "O4'" "C3'" "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
3L1 plan-1 N6 0.020
3L1 plan-1 C6 0.020
3L1 plan-1 HN6 0.020
3L1 plan-1 HN6A 0.020
3L1 plan-2 C6 0.020
3L1 plan-2 N6 0.020
3L1 plan-2 N1 0.020
3L1 plan-2 C5 0.020
3L1 plan-2 C2 0.020
3L1 plan-2 N3 0.020
3L1 plan-2 H2 0.020
3L1 plan-2 C4 0.020
3L1 plan-2 N9 0.020
3L1 plan-2 N7 0.020
3L1 plan-2 C8 0.020
3L1 plan-2 H8 0.020
3L1 plan-2 "C1'" 0.020
3L1 plan-2 HN6A 0.020
3L1 plan-2 HN6 0.020
# ------------------------------------------------------
|
