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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
3DD 3DD '(2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3DD
#
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
3DD O4B O OC -0.500 0.000 0.000 0.000
3DD "C4'" C C 0.000 -0.899 -0.853 -0.169
3DD O4A O OC -0.500 -0.832 -1.956 0.418
3DD "C3'" C CH1 0.000 -2.061 -0.553 -1.081
3DD "H3'" H H 0.000 -2.140 -1.340 -1.844
3DD "O3'" O OH1 0.000 -1.853 0.710 -1.718
3DD "HO3'" H H 0.000 -1.783 1.401 -1.046
3DD "C2'" C CH1 0.000 -3.352 -0.504 -0.262
3DD "H2'" H H 0.000 -3.272 0.283 0.501
3DD "O2'" O OH1 0.000 -3.560 -1.766 0.376
3DD "HO2'" H H 0.000 -3.630 -2.458 -0.296
3DD "C1'" C CH2 0.000 -4.532 -0.199 -1.186
3DD "H1'1" H H 0.000 -4.665 -1.025 -1.889
3DD "H1'2" H H 0.000 -4.331 0.720 -1.740
3DD N9 N NR5 0.000 -5.749 -0.034 -0.388
3DD C4 C CR56 0.000 -6.168 1.120 0.228
3DD C5 C CR56 0.000 -7.373 0.801 0.877
3DD N7 N NRD5 0.000 -7.627 -0.505 0.620
3DD C8 C CR15 0.000 -6.675 -0.997 -0.118
3DD H8 H H 0.000 -6.625 -2.021 -0.467
3DD C3 C CR16 0.000 -5.678 2.421 0.332
3DD H3 H H 0.000 -4.749 2.698 -0.152
3DD C2 C CR16 0.000 -6.385 3.342 1.052
3DD H2 H H 0.000 -6.007 4.353 1.134
3DD N1 N NRD6 0.000 -7.521 3.027 1.652
3DD C6 C CR6 0.000 -8.038 1.811 1.591
3DD N6 N NH2 0.000 -9.234 1.531 2.239
3DD HN62 H H 0.000 -9.639 0.600 2.198
3DD HN61 H H 0.000 -9.720 2.254 2.762
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
3DD O4B n/a "C4'" START
3DD "C4'" O4B "C3'" .
3DD O4A "C4'" . .
3DD "C3'" "C4'" "C2'" .
3DD "H3'" "C3'" . .
3DD "O3'" "C3'" "HO3'" .
3DD "HO3'" "O3'" . .
3DD "C2'" "C3'" "C1'" .
3DD "H2'" "C2'" . .
3DD "O2'" "C2'" "HO2'" .
3DD "HO2'" "O2'" . .
3DD "C1'" "C2'" N9 .
3DD "H1'1" "C1'" . .
3DD "H1'2" "C1'" . .
3DD N9 "C1'" C4 .
3DD C4 N9 C3 .
3DD C5 C4 N7 .
3DD N7 C5 C8 .
3DD C8 N7 H8 .
3DD H8 C8 . .
3DD C3 C4 C2 .
3DD H3 C3 . .
3DD C2 C3 N1 .
3DD H2 C2 . .
3DD N1 C2 C6 .
3DD C6 N1 N6 .
3DD N6 C6 HN61 .
3DD HN62 N6 . .
3DD HN61 N6 . END
3DD N9 C8 . ADD
3DD 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
3DD N9 C8 single 1.337 0.020
3DD C4 N9 single 1.337 0.020
3DD N9 "C1'" single 1.462 0.020
3DD C8 N7 double 1.350 0.020
3DD H8 C8 single 1.083 0.020
3DD N7 C5 single 1.350 0.020
3DD C5 C6 single 1.490 0.020
3DD C5 C4 double 1.490 0.020
3DD N6 C6 single 1.355 0.020
3DD C6 N1 double 1.350 0.020
3DD HN61 N6 single 1.010 0.020
3DD HN62 N6 single 1.010 0.020
3DD N1 C2 single 1.337 0.020
3DD C2 C3 double 1.390 0.020
3DD H2 C2 single 1.083 0.020
3DD C3 C4 single 1.390 0.020
3DD H3 C3 single 1.083 0.020
3DD "C1'" "C2'" single 1.524 0.020
3DD "H1'1" "C1'" single 1.092 0.020
3DD "H1'2" "C1'" single 1.092 0.020
3DD "O2'" "C2'" single 1.432 0.020
3DD "C2'" "C3'" single 1.524 0.020
3DD "H2'" "C2'" single 1.099 0.020
3DD "HO2'" "O2'" single 0.967 0.020
3DD "O3'" "C3'" single 1.432 0.020
3DD "C3'" "C4'" single 1.500 0.020
3DD "H3'" "C3'" single 1.099 0.020
3DD "HO3'" "O3'" single 0.967 0.020
3DD O4A "C4'" deloc 1.250 0.020
3DD "C4'" O4B deloc 1.250 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
3DD O4B "C4'" O4A 123.000 3.000
3DD O4B "C4'" "C3'" 118.500 3.000
3DD O4A "C4'" "C3'" 118.500 3.000
3DD "C4'" "C3'" "H3'" 108.810 3.000
3DD "C4'" "C3'" "O3'" 109.470 3.000
3DD "C4'" "C3'" "C2'" 109.470 3.000
3DD "H3'" "C3'" "O3'" 109.470 3.000
3DD "H3'" "C3'" "C2'" 108.340 3.000
3DD "O3'" "C3'" "C2'" 109.470 3.000
3DD "C3'" "O3'" "HO3'" 109.470 3.000
3DD "C3'" "C2'" "H2'" 108.340 3.000
3DD "C3'" "C2'" "O2'" 109.470 3.000
3DD "C3'" "C2'" "C1'" 111.000 3.000
3DD "H2'" "C2'" "O2'" 109.470 3.000
3DD "H2'" "C2'" "C1'" 108.340 3.000
3DD "O2'" "C2'" "C1'" 109.470 3.000
3DD "C2'" "O2'" "HO2'" 109.470 3.000
3DD "C2'" "C1'" "H1'1" 109.470 3.000
3DD "C2'" "C1'" "H1'2" 109.470 3.000
3DD "C2'" "C1'" N9 109.500 3.000
3DD "H1'1" "C1'" "H1'2" 107.900 3.000
3DD "H1'1" "C1'" N9 109.500 3.000
3DD "H1'2" "C1'" N9 109.500 3.000
3DD "C1'" N9 C4 126.000 3.000
3DD "C1'" N9 C8 126.000 3.000
3DD C4 N9 C8 108.000 3.000
3DD N9 C4 C5 108.000 3.000
3DD N9 C4 C3 132.000 3.000
3DD C5 C4 C3 120.000 3.000
3DD C4 C5 N7 108.000 3.000
3DD C4 C5 C6 120.000 3.000
3DD N7 C5 C6 132.000 3.000
3DD C5 N7 C8 108.000 3.000
3DD N7 C8 H8 126.000 3.000
3DD N7 C8 N9 108.000 3.000
3DD H8 C8 N9 126.000 3.000
3DD C4 C3 H3 120.000 3.000
3DD C4 C3 C2 120.000 3.000
3DD H3 C3 C2 120.000 3.000
3DD C3 C2 H2 120.000 3.000
3DD C3 C2 N1 120.000 3.000
3DD H2 C2 N1 120.000 3.000
3DD C2 N1 C6 120.000 3.000
3DD N1 C6 N6 120.000 3.000
3DD N1 C6 C5 120.000 3.000
3DD N6 C6 C5 120.000 3.000
3DD C6 N6 HN62 120.000 3.000
3DD C6 N6 HN61 120.000 3.000
3DD 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
3DD var_1 O4B "C4'" "C3'" "C2'" -115.060 20.000 3
3DD var_2 "C4'" "C3'" "O3'" "HO3'" -60.003 20.000 1
3DD var_3 "C4'" "C3'" "C2'" "C1'" 179.993 20.000 3
3DD var_4 "C3'" "C2'" "O2'" "HO2'" -59.985 20.000 1
3DD var_5 "C3'" "C2'" "C1'" N9 -174.981 20.000 3
3DD var_6 "C2'" "C1'" N9 C4 85.044 20.000 1
3DD CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
3DD CONST_2 "C1'" N9 C4 C3 0.000 0.000 0
3DD CONST_3 N9 C4 C5 N7 0.000 0.000 0
3DD CONST_4 C4 C5 C6 N1 0.000 0.000 0
3DD CONST_5 C4 C5 N7 C8 0.000 0.000 0
3DD CONST_6 C5 N7 C8 N9 0.000 0.000 0
3DD CONST_7 N9 C4 C3 C2 180.000 0.000 0
3DD CONST_8 C4 C3 C2 N1 0.000 0.000 0
3DD CONST_9 C3 C2 N1 C6 0.000 0.000 0
3DD CONST_10 C2 N1 C6 N6 180.000 0.000 0
3DD CONST_11 N1 C6 N6 HN61 0.001 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
3DD chir_01 "C2'" "C1'" "O2'" "C3'" negativ
3DD chir_02 "C3'" "C2'" "O3'" "C4'" 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
3DD plan-1 N9 0.020
3DD plan-1 C8 0.020
3DD plan-1 C4 0.020
3DD plan-1 "C1'" 0.020
3DD plan-1 N7 0.020
3DD plan-1 H8 0.020
3DD plan-1 C5 0.020
3DD plan-1 C6 0.020
3DD plan-1 N1 0.020
3DD plan-1 C2 0.020
3DD plan-1 C3 0.020
3DD plan-1 N6 0.020
3DD plan-1 H2 0.020
3DD plan-1 H3 0.020
3DD plan-1 HN62 0.020
3DD plan-1 HN61 0.020
3DD plan-2 N6 0.020
3DD plan-2 C6 0.020
3DD plan-2 HN61 0.020
3DD plan-2 HN62 0.020
3DD plan-3 "C4'" 0.020
3DD plan-3 "C3'" 0.020
3DD plan-3 O4A 0.020
3DD plan-3 O4B 0.020
# ------------------------------------------------------
|
