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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
M1G M1G '3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYR' DNA 38 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M1G
#
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
M1G OP3 O OP -0.666 0.000 0.000 0.000
M1G P P P 0.000 -1.165 0.278 -0.924
M1G OP1 O OP -0.666 -1.491 -0.970 -1.714
M1G OP2 O OP -0.666 -0.799 1.396 -1.875
M1G "O5'" O O2 0.000 -2.448 0.712 -0.053
M1G "C5'" C CH2 0.000 -2.743 -0.378 0.821
M1G "H5'" H H 0.000 -1.883 -0.569 1.466
M1G "H5''" H H 0.000 -2.958 -1.270 0.228
M1G "C4'" C CH1 0.000 -3.959 -0.030 1.680
M1G "H4'" H H 0.000 -3.751 0.860 2.291
M1G "C3'" C CH1 0.000 -4.350 -1.220 2.582
M1G "H3'" H H 0.000 -3.993 -2.164 2.148
M1G "C2'" C CH2 0.000 -5.895 -1.187 2.605
M1G "H2'" H H 0.000 -6.286 -1.031 3.612
M1G "H2''" H H 0.000 -6.331 -2.094 2.183
M1G "C1'" C CH1 0.000 -6.258 0.023 1.717
M1G "H1'" H H 0.000 -6.406 0.920 2.334
M1G "O4'" O O2 0.000 -5.119 0.195 0.846
M1G N9 N NR5 0.000 -7.462 -0.261 0.935
M1G C4 C CR56 0.000 -8.755 -0.013 1.319
M1G C5 C CR56 0.000 -9.563 -0.445 0.256
M1G N7 N NRD5 0.000 -8.739 -0.934 -0.703
M1G C8 C CR15 0.000 -7.504 -0.827 -0.306
M1G H8 H H 0.000 -6.638 -1.141 -0.876
M1G N3 N NRD6 0.000 -9.315 0.522 2.400
M1G C2 C CR66 0.000 -10.633 0.649 2.505
M1G N2 N NRD6 0.000 -11.144 1.191 3.621
M1G C6A C CR16 0.000 -12.439 1.338 3.773
M1G H6A H H 0.000 -12.829 1.778 4.682
M1G C7A C CR16 0.000 -13.320 0.929 2.762
M1G H7A H H 0.000 -14.390 1.050 2.885
M1G C8A C CR16 0.000 -12.819 0.379 1.630
M1G H8A H H 0.000 -13.482 0.056 0.837
M1G N1 N NR66 0.000 -11.466 0.238 1.500
M1G C6 C CR6 0.000 -10.961 -0.308 0.371
M1G O6 O O 0.000 -11.699 -0.676 -0.527
M1G "O3'" O OH1 0.000 -3.825 -1.046 3.899
M1G "HO3'" H H 0.000 -4.125 -1.802 4.422
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
M1G OP3 n/a P START
M1G P OP3 "O5'" .
M1G OP1 P . .
M1G OP2 P . .
M1G "O5'" P "C5'" .
M1G "C5'" "O5'" "C4'" .
M1G "H5'" "C5'" . .
M1G "H5''" "C5'" . .
M1G "C4'" "C5'" "C3'" .
M1G "H4'" "C4'" . .
M1G "C3'" "C4'" "O3'" .
M1G "H3'" "C3'" . .
M1G "C2'" "C3'" "C1'" .
M1G "H2'" "C2'" . .
M1G "H2''" "C2'" . .
M1G "C1'" "C2'" N9 .
M1G "H1'" "C1'" . .
M1G "O4'" "C1'" . .
M1G N9 "C1'" C4 .
M1G C4 N9 N3 .
M1G C5 C4 N7 .
M1G N7 C5 C8 .
M1G C8 N7 H8 .
M1G H8 C8 . .
M1G N3 C4 C2 .
M1G C2 N3 N2 .
M1G N2 C2 C6A .
M1G C6A N2 C7A .
M1G H6A C6A . .
M1G C7A C6A C8A .
M1G H7A C7A . .
M1G C8A C7A N1 .
M1G H8A C8A . .
M1G N1 C8A C6 .
M1G C6 N1 O6 .
M1G O6 C6 . .
M1G "O3'" "C3'" . END
M1G "HO3'" "O3'" . .
M1G "C4'" "O4'" . ADD
M1G N9 C8 . ADD
M1G C5 C6 . ADD
M1G N1 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
M1G OP1 P deloc 1.510 0.020
M1G OP2 P deloc 1.510 0.020
M1G P OP3 deloc 1.510 0.020
M1G "O5'" P single 1.610 0.020
M1G "C5'" "O5'" single 1.426 0.020
M1G "C4'" "C5'" single 1.524 0.020
M1G "H5'" "C5'" single 1.092 0.020
M1G "H5''" "C5'" single 1.092 0.020
M1G "C4'" "O4'" single 1.426 0.020
M1G "C3'" "C4'" single 1.524 0.020
M1G "H4'" "C4'" single 1.099 0.020
M1G "O4'" "C1'" single 1.426 0.020
M1G "O3'" "C3'" single 1.432 0.020
M1G "C2'" "C3'" single 1.524 0.020
M1G "H3'" "C3'" single 1.099 0.020
M1G "HO3'" "O3'" single 0.967 0.020
M1G "C1'" "C2'" single 1.524 0.020
M1G "H2'" "C2'" single 1.092 0.020
M1G "H2''" "C2'" single 1.092 0.020
M1G N9 "C1'" single 1.485 0.020
M1G "H1'" "C1'" single 1.099 0.020
M1G N9 C8 single 1.337 0.020
M1G C4 N9 single 1.337 0.020
M1G C8 N7 double 1.350 0.020
M1G H8 C8 single 1.083 0.020
M1G N7 C5 single 1.350 0.020
M1G C5 C6 single 1.490 0.020
M1G C5 C4 double 1.490 0.020
M1G O6 C6 double 1.250 0.020
M1G C6 N1 single 1.351 0.020
M1G N1 C2 single 1.369 0.020
M1G N1 C8A single 1.366 0.020
M1G N2 C2 single 1.350 0.020
M1G C2 N3 double 1.350 0.020
M1G C6A N2 double 1.337 0.020
M1G N3 C4 single 1.355 0.020
M1G C7A C6A single 1.390 0.020
M1G H6A C6A single 1.083 0.020
M1G C8A C7A double 1.390 0.020
M1G H7A C7A single 1.083 0.020
M1G H8A C8A single 1.083 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
M1G OP3 P OP1 119.900 3.000
M1G OP3 P OP2 119.900 3.000
M1G OP3 P "O5'" 108.200 3.000
M1G OP1 P OP2 119.900 3.000
M1G OP1 P "O5'" 108.200 3.000
M1G OP2 P "O5'" 108.200 3.000
M1G P "O5'" "C5'" 120.500 3.000
M1G "O5'" "C5'" "H5'" 109.470 3.000
M1G "O5'" "C5'" "H5''" 109.470 3.000
M1G "O5'" "C5'" "C4'" 109.470 3.000
M1G "H5'" "C5'" "H5''" 107.900 3.000
M1G "H5'" "C5'" "C4'" 109.470 3.000
M1G "H5''" "C5'" "C4'" 109.470 3.000
M1G "C5'" "C4'" "H4'" 108.340 3.000
M1G "C5'" "C4'" "C3'" 111.000 3.000
M1G "C5'" "C4'" "O4'" 109.470 3.000
M1G "H4'" "C4'" "C3'" 108.340 3.000
M1G "H4'" "C4'" "O4'" 109.470 3.000
M1G "C3'" "C4'" "O4'" 109.470 3.000
M1G "C4'" "C3'" "H3'" 108.340 3.000
M1G "C4'" "C3'" "C2'" 111.000 3.000
M1G "C4'" "C3'" "O3'" 109.470 3.000
M1G "H3'" "C3'" "C2'" 108.340 3.000
M1G "H3'" "C3'" "O3'" 109.470 3.000
M1G "C2'" "C3'" "O3'" 109.470 3.000
M1G "C3'" "C2'" "H2'" 109.470 3.000
M1G "C3'" "C2'" "H2''" 109.470 3.000
M1G "C3'" "C2'" "C1'" 111.000 3.000
M1G "H2'" "C2'" "H2''" 107.900 3.000
M1G "H2'" "C2'" "C1'" 109.470 3.000
M1G "H2''" "C2'" "C1'" 109.470 3.000
M1G "C2'" "C1'" "H1'" 108.340 3.000
M1G "C2'" "C1'" "O4'" 109.470 3.000
M1G "C2'" "C1'" N9 109.470 3.000
M1G "H1'" "C1'" "O4'" 109.470 3.000
M1G "H1'" "C1'" N9 109.470 3.000
M1G "O4'" "C1'" N9 109.470 3.000
M1G "C1'" "O4'" "C4'" 111.800 3.000
M1G "C1'" N9 C4 126.000 3.000
M1G "C1'" N9 C8 126.000 3.000
M1G C4 N9 C8 108.000 3.000
M1G N9 C4 C5 108.000 3.000
M1G N9 C4 N3 132.000 3.000
M1G C5 C4 N3 120.000 3.000
M1G C4 C5 N7 108.000 3.000
M1G C4 C5 C6 120.000 3.000
M1G N7 C5 C6 132.000 3.000
M1G C5 N7 C8 108.000 3.000
M1G N7 C8 H8 126.000 3.000
M1G N7 C8 N9 108.000 3.000
M1G H8 C8 N9 126.000 3.000
M1G C4 N3 C2 120.000 3.000
M1G N3 C2 N2 120.000 3.000
M1G N3 C2 N1 120.000 3.000
M1G N2 C2 N1 120.000 3.000
M1G C2 N2 C6A 120.000 3.000
M1G N2 C6A H6A 120.000 3.000
M1G N2 C6A C7A 120.000 3.000
M1G H6A C6A C7A 120.000 3.000
M1G C6A C7A H7A 120.000 3.000
M1G C6A C7A C8A 120.000 3.000
M1G H7A C7A C8A 120.000 3.000
M1G C7A C8A H8A 120.000 3.000
M1G C7A C8A N1 120.000 3.000
M1G H8A C8A N1 120.000 3.000
M1G C8A N1 C6 120.000 3.000
M1G C8A N1 C2 120.000 3.000
M1G C6 N1 C2 120.000 3.000
M1G N1 C6 O6 120.000 3.000
M1G N1 C6 C5 120.000 3.000
M1G O6 C6 C5 120.000 3.000
M1G "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
M1G var_1 OP3 P "O5'" "C5'" -59.999 20.000 1
M1G var_2 P "O5'" "C5'" "C4'" -179.936 20.000 1
M1G var_3 "O5'" "C5'" "C4'" "C3'" 176.912 20.000 3
M1G var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
M1G var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
M1G var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
M1G var_7 "C3'" "C2'" "C1'" N9 150.000 20.000 3
M1G var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
M1G var_9 "C2'" "C1'" N9 C4 89.738 20.000 1
M1G CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
M1G CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
M1G CONST_3 N9 C4 C5 N7 0.000 0.000 0
M1G CONST_4 C4 C5 C6 N1 0.000 0.000 0
M1G CONST_5 C4 C5 N7 C8 0.000 0.000 0
M1G CONST_6 C5 N7 C8 N9 0.000 0.000 0
M1G CONST_7 N9 C4 N3 C2 180.000 0.000 0
M1G CONST_8 C4 N3 C2 N2 180.000 0.000 0
M1G CONST_9 N3 C2 N2 C6A 180.000 0.000 0
M1G CONST_10 C2 N2 C6A C7A 0.000 0.000 0
M1G CONST_11 N2 C6A C7A C8A 0.000 0.000 0
M1G CONST_12 C6A C7A C8A N1 0.000 0.000 0
M1G CONST_13 C7A C8A N1 C6 180.000 0.000 0
M1G CONST_14 C8A N1 C2 N3 180.000 0.000 0
M1G CONST_15 C8A N1 C6 O6 0.000 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
M1G chir_01 "C4'" "C5'" "O4'" "C3'" negativ
M1G chir_02 "C3'" "C4'" "O3'" "C2'" negativ
M1G chir_03 "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
M1G plan-1 N9 0.020
M1G plan-1 "C1'" 0.020
M1G plan-1 C8 0.020
M1G plan-1 C4 0.020
M1G plan-1 N7 0.020
M1G plan-1 H8 0.020
M1G plan-1 C5 0.020
M1G plan-1 C6 0.020
M1G plan-1 N3 0.020
M1G plan-1 O6 0.020
M1G plan-1 N1 0.020
M1G plan-1 C2 0.020
M1G plan-1 C8A 0.020
M1G plan-1 N2 0.020
M1G plan-1 C6A 0.020
M1G plan-1 C7A 0.020
M1G plan-1 H6A 0.020
M1G plan-1 H7A 0.020
M1G plan-1 H8A 0.020
# ------------------------------------------------------
|
