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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
DZM DZM '3-deaza-3-methyladenine ' DNA 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZM
#
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
DZM OP3 O OP -0.666 0.000 0.000 0.000
DZM P P P 0.000 -1.004 -0.344 -1.078
DZM OP2 O OP -0.666 -0.502 -1.529 -1.874
DZM OP1 O OP -0.666 -1.182 0.843 -1.999
DZM "O5'" O O2 0.000 -2.416 -0.713 -0.398
DZM "C5'" C CH2 0.000 -3.597 -0.982 -1.155
DZM "H5'" H H 0.000 -3.422 -1.838 -1.811
DZM "H5'A" H H 0.000 -3.849 -0.108 -1.760
DZM "C4'" C CH1 0.000 -4.753 -1.296 -0.203
DZM "H4'" H H 0.000 -4.465 -2.082 0.509
DZM "O4'" O O2 0.000 -5.174 -0.105 0.495
DZM "C1'" C CH1 0.000 -6.518 -0.338 0.950
DZM "H1'" H H 0.000 -6.503 -0.738 1.973
DZM N9 N NR5 0.000 -7.280 0.914 0.914
DZM C4 C CR56 0.000 -8.426 1.189 1.620
DZM C3 C CR6 0.000 -9.220 0.492 2.528
DZM C3M C CH3 0.000 -8.861 -0.915 2.933
DZM H3MB H H 0.000 -7.807 -1.009 2.987
DZM H3MA H H 0.000 -9.283 -1.128 3.881
DZM H3M H H 0.000 -9.240 -1.596 2.216
DZM C2 C CR16 0.000 -10.326 1.102 3.048
DZM H2 H H 0.000 -10.945 0.562 3.755
DZM C8 C CR15 0.000 -6.982 2.019 0.175
DZM H8 H H 0.000 -6.131 2.112 -0.488
DZM N7 N NRD5 0.000 -7.871 2.947 0.385
DZM C5 C CR56 0.000 -8.794 2.500 1.270
DZM C6 C CR6 0.000 -9.947 3.050 1.852
DZM N1 N NRD6 0.000 -10.659 2.337 2.708
DZM N6 N NH2 0.000 -10.339 4.342 1.528
DZM HN6A H H 0.000 -9.798 4.898 0.871
DZM HN6 H H 0.000 -11.173 4.749 1.943
DZM "C3'" C CH1 0.000 -6.016 -1.716 -0.998
DZM "H3'" H H 0.000 -6.109 -1.130 -1.923
DZM "C2'" C CH2 0.000 -7.154 -1.365 -0.006
DZM "H2'A" H H 0.000 -7.484 -2.237 0.562
DZM "H2'" H H 0.000 -8.011 -0.914 -0.510
DZM "O3'" O OH1 0.000 -6.000 -3.116 -1.281
DZM "HO3'" H H 0.000 -6.809 -3.443 -1.696
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
DZM OP3 n/a P START
DZM P OP3 "O5'" .
DZM OP2 P . .
DZM OP1 P . .
DZM "O5'" P "C5'" .
DZM "C5'" "O5'" "C4'" .
DZM "H5'" "C5'" . .
DZM "H5'A" "C5'" . .
DZM "C4'" "C5'" "C3'" .
DZM "H4'" "C4'" . .
DZM "O4'" "C4'" "C1'" .
DZM "C1'" "O4'" N9 .
DZM "H1'" "C1'" . .
DZM N9 "C1'" C8 .
DZM C4 N9 C3 .
DZM C3 C4 C2 .
DZM C3M C3 H3M .
DZM H3MB C3M . .
DZM H3MA C3M . .
DZM H3M C3M . .
DZM C2 C3 H2 .
DZM H2 C2 . .
DZM C8 N9 N7 .
DZM H8 C8 . .
DZM N7 C8 C5 .
DZM C5 N7 C6 .
DZM C6 C5 N6 .
DZM N1 C6 . .
DZM N6 C6 HN6 .
DZM HN6A N6 . .
DZM HN6 N6 . .
DZM "C3'" "C4'" "O3'" .
DZM "H3'" "C3'" . .
DZM "C2'" "C3'" "H2'" .
DZM "H2'A" "C2'" . .
DZM "H2'" "C2'" . .
DZM "O3'" "C3'" . END
DZM "HO3'" "O3'" . .
DZM N1 C2 . ADD
DZM C4 C5 . ADD
DZM "C1'" "C2'" . 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
DZM OP2 P deloc 1.510 0.020
DZM OP1 P deloc 1.510 0.020
DZM "O5'" P single 1.610 0.020
DZM N1 C2 single 1.337 0.020
DZM N1 C6 double 1.350 0.020
DZM C2 C3 double 1.390 0.020
DZM C3 C4 single 1.490 0.020
DZM C3M C3 single 1.506 0.020
DZM C4 C5 double 1.490 0.020
DZM C4 N9 single 1.337 0.020
DZM C6 C5 single 1.490 0.020
DZM C5 N7 single 1.350 0.020
DZM N6 C6 single 1.355 0.020
DZM N7 C8 double 1.350 0.020
DZM C8 N9 single 1.337 0.020
DZM N9 "C1'" single 1.485 0.020
DZM "C1'" "C2'" single 1.524 0.020
DZM "C1'" "O4'" single 1.426 0.020
DZM "C2'" "C3'" single 1.524 0.020
DZM "O3'" "C3'" single 1.432 0.020
DZM "C3'" "C4'" single 1.524 0.020
DZM "O4'" "C4'" single 1.426 0.020
DZM "C4'" "C5'" single 1.524 0.020
DZM "C5'" "O5'" single 1.426 0.020
DZM P OP3 deloc 1.510 0.020
DZM H2 C2 single 1.083 0.020
DZM HN6 N6 single 1.010 0.020
DZM HN6A N6 single 1.010 0.020
DZM H8 C8 single 1.083 0.020
DZM "H1'" "C1'" single 1.099 0.020
DZM "H2'" "C2'" single 1.092 0.020
DZM "H2'A" "C2'" single 1.092 0.020
DZM "H3'" "C3'" single 1.099 0.020
DZM "HO3'" "O3'" single 0.967 0.020
DZM H3M C3M single 1.059 0.020
DZM H3MA C3M single 1.059 0.020
DZM H3MB C3M single 1.059 0.020
DZM "H4'" "C4'" single 1.099 0.020
DZM "H5'" "C5'" single 1.092 0.020
DZM "H5'A" "C5'" single 1.092 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
DZM OP3 P OP2 119.900 3.000
DZM OP3 P OP1 119.900 3.000
DZM OP3 P "O5'" 108.200 3.000
DZM OP2 P OP1 119.900 3.000
DZM OP2 P "O5'" 108.200 3.000
DZM OP1 P "O5'" 108.200 3.000
DZM P "O5'" "C5'" 120.500 3.000
DZM "O5'" "C5'" "H5'" 109.470 3.000
DZM "O5'" "C5'" "H5'A" 109.470 3.000
DZM "O5'" "C5'" "C4'" 109.470 3.000
DZM "H5'" "C5'" "H5'A" 107.900 3.000
DZM "H5'" "C5'" "C4'" 109.470 3.000
DZM "H5'A" "C5'" "C4'" 109.470 3.000
DZM "C5'" "C4'" "H4'" 108.340 3.000
DZM "C5'" "C4'" "O4'" 109.470 3.000
DZM "C5'" "C4'" "C3'" 111.000 3.000
DZM "H4'" "C4'" "O4'" 109.470 3.000
DZM "H4'" "C4'" "C3'" 108.340 3.000
DZM "O4'" "C4'" "C3'" 109.470 3.000
DZM "C4'" "O4'" "C1'" 111.800 3.000
DZM "O4'" "C1'" "H1'" 109.470 3.000
DZM "O4'" "C1'" N9 109.470 3.000
DZM "O4'" "C1'" "C2'" 109.470 3.000
DZM "H1'" "C1'" N9 109.470 3.000
DZM "H1'" "C1'" "C2'" 108.340 3.000
DZM N9 "C1'" "C2'" 109.470 3.000
DZM "C1'" N9 C4 126.000 3.000
DZM "C1'" N9 C8 126.000 3.000
DZM C4 N9 C8 108.000 3.000
DZM N9 C4 C3 120.000 3.000
DZM N9 C4 C5 108.000 3.000
DZM C3 C4 C5 120.000 3.000
DZM C4 C3 C3M 120.000 3.000
DZM C4 C3 C2 120.000 3.000
DZM C3M C3 C2 120.000 3.000
DZM C3 C3M H3MB 109.470 3.000
DZM C3 C3M H3MA 109.470 3.000
DZM C3 C3M H3M 109.470 3.000
DZM H3MB C3M H3MA 109.470 3.000
DZM H3MB C3M H3M 109.470 3.000
DZM H3MA C3M H3M 109.470 3.000
DZM C3 C2 H2 120.000 3.000
DZM C3 C2 N1 120.000 3.000
DZM H2 C2 N1 120.000 3.000
DZM N9 C8 H8 126.000 3.000
DZM N9 C8 N7 108.000 3.000
DZM H8 C8 N7 126.000 3.000
DZM C8 N7 C5 108.000 3.000
DZM N7 C5 C6 132.000 3.000
DZM N7 C5 C4 108.000 3.000
DZM C6 C5 C4 120.000 3.000
DZM C5 C6 N1 120.000 3.000
DZM C5 C6 N6 120.000 3.000
DZM N1 C6 N6 120.000 3.000
DZM C6 N1 C2 120.000 3.000
DZM C6 N6 HN6A 120.000 3.000
DZM C6 N6 HN6 120.000 3.000
DZM HN6A N6 HN6 120.000 3.000
DZM "C4'" "C3'" "H3'" 108.340 3.000
DZM "C4'" "C3'" "C2'" 111.000 3.000
DZM "C4'" "C3'" "O3'" 109.470 3.000
DZM "H3'" "C3'" "C2'" 108.340 3.000
DZM "H3'" "C3'" "O3'" 109.470 3.000
DZM "C2'" "C3'" "O3'" 109.470 3.000
DZM "C3'" "C2'" "H2'A" 109.470 3.000
DZM "C3'" "C2'" "H2'" 109.470 3.000
DZM "C3'" "C2'" "C1'" 111.000 3.000
DZM "H2'A" "C2'" "H2'" 107.900 3.000
DZM "H2'A" "C2'" "C1'" 109.470 3.000
DZM "H2'" "C2'" "C1'" 109.470 3.000
DZM "C3'" "O3'" "HO3'" 109.470 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
DZM var_1 OP3 P "O5'" "C5'" 175.008 20.000 1
DZM var_2 P "O5'" "C5'" "C4'" 179.983 20.000 1
DZM var_3 "O5'" "C5'" "C4'" "C3'" -174.986 20.000 3
DZM var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DZM var_5 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
DZM var_6 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
DZM var_7 "O4'" "C1'" N9 C8 20.726 20.000 1
DZM CONST_1 "C1'" N9 C4 C3 0.000 0.000 0
DZM CONST_2 N9 C4 C5 N7 0.000 0.000 0
DZM CONST_3 N9 C4 C3 C2 180.000 0.000 0
DZM var_8 C4 C3 C3M H3M -84.065 20.000 1
DZM CONST_4 C4 C3 C2 N1 0.000 0.000 0
DZM CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
DZM CONST_6 N9 C8 N7 C5 0.000 0.000 0
DZM CONST_7 C8 N7 C5 C6 180.000 0.000 0
DZM CONST_8 N7 C5 C6 N6 0.000 0.000 0
DZM CONST_9 C5 C6 N1 C2 0.000 0.000 0
DZM CONST_10 C6 N1 C2 C3 0.000 0.000 0
DZM CONST_11 C5 C6 N6 HN6 179.949 0.000 0
DZM var_9 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
DZM var_10 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
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
DZM chir_01 "C1'" N9 "C2'" "O4'" negativ
DZM chir_02 "C3'" "C2'" "O3'" "C4'" positiv
DZM chir_03 "C4'" "C3'" "O4'" "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
DZM plan-1 N1 0.020
DZM plan-1 C2 0.020
DZM plan-1 C6 0.020
DZM plan-1 C3 0.020
DZM plan-1 H2 0.020
DZM plan-1 C4 0.020
DZM plan-1 C3M 0.020
DZM plan-1 C5 0.020
DZM plan-1 N9 0.020
DZM plan-1 N7 0.020
DZM plan-1 C8 0.020
DZM plan-1 N6 0.020
DZM plan-1 H8 0.020
DZM plan-1 "C1'" 0.020
DZM plan-1 HN6A 0.020
DZM plan-1 HN6 0.020
DZM plan-2 N6 0.020
DZM plan-2 C6 0.020
DZM plan-2 HN6 0.020
DZM plan-2 HN6A 0.020
# ------------------------------------------------------
|
