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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
0DG 0DG '. ' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0DG
#
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
0DG O6 O O 0.000 0.000 0.000 0.000
0DG C6 C CR6 0.000 -1.011 0.582 -0.354
0DG N1 N NR16 0.000 -0.939 1.691 -1.122
0DG H1 H H 0.000 -0.011 2.056 -1.418
0DG C2 C CR6 0.000 -2.076 2.334 -1.512
0DG N2 N NH2 0.000 -1.972 3.457 -2.293
0DG H22 H H 0.000 -2.805 3.950 -2.594
0DG H21 H H 0.000 -1.062 3.802 -2.574
0DG N3 N NRD6 0.000 -3.269 1.908 -1.162
0DG C4 C CR56 0.000 -3.419 0.814 -0.406
0DG C5 C CR56 0.000 -2.289 0.113 0.031
0DG N7 N NRD5 0.000 -2.727 -0.933 0.772
0DG C8 C CR15 0.000 -4.027 -0.914 0.820
0DG H8 H H 0.000 -4.642 -1.634 1.346
0DG N9 N NR5 0.000 -4.500 0.151 0.108
0DG "C1'" C CH1 0.000 -5.907 0.513 -0.077
0DG "H1'" H H 0.000 -6.063 0.949 -1.073
0DG "O4'" O O2 0.000 -6.752 -0.644 0.104
0DG "C2'" C CH2 0.000 -6.356 1.504 1.020
0DG "H2'" H H 0.000 -6.346 2.538 0.668
0DG "H2''" H H 0.000 -5.745 1.422 1.922
0DG "C3'" C CH1 0.000 -7.807 1.081 1.338
0DG "H3'" H H 0.000 -7.897 0.770 2.389
0DG "O3'" O OH1 0.000 -8.714 2.148 1.052
0DG "HO3'" H H 0.000 -8.540 2.887 1.650
0DG "C4'" C CH1 0.000 -8.064 -0.115 0.395
0DG "H4'" H H 0.000 -8.555 0.223 -0.528
0DG "C5'" C CH2 0.000 -8.920 -1.172 1.097
0DG "H5'" H H 0.000 -9.864 -0.724 1.414
0DG "H5''" H H 0.000 -8.386 -1.550 1.972
0DG "O5'" O O2 0.000 -9.182 -2.249 0.195
0DG P P P 0.000 -10.056 -3.539 0.599
0DG OP3 O OP -0.666 -11.483 -3.116 0.872
0DG OP1 O OP -0.666 -9.472 -4.175 1.841
0DG OP2 O OP -0.666 -10.036 -4.538 -0.536
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
0DG O6 n/a C6 START
0DG C6 O6 N1 .
0DG N1 C6 C2 .
0DG H1 N1 . .
0DG C2 N1 N3 .
0DG N2 C2 H21 .
0DG H22 N2 . .
0DG H21 N2 . .
0DG N3 C2 C4 .
0DG C4 N3 N9 .
0DG C5 C4 N7 .
0DG N7 C5 C8 .
0DG C8 N7 H8 .
0DG H8 C8 . .
0DG N9 C4 "C1'" .
0DG "C1'" N9 "C2'" .
0DG "H1'" "C1'" . .
0DG "O4'" "C1'" . .
0DG "C2'" "C1'" "C3'" .
0DG "H2'" "C2'" . .
0DG "H2''" "C2'" . .
0DG "C3'" "C2'" "C4'" .
0DG "H3'" "C3'" . .
0DG "O3'" "C3'" "HO3'" .
0DG "HO3'" "O3'" . .
0DG "C4'" "C3'" "C5'" .
0DG "H4'" "C4'" . .
0DG "C5'" "C4'" "O5'" .
0DG "H5'" "C5'" . .
0DG "H5''" "C5'" . .
0DG "O5'" "C5'" P .
0DG P "O5'" OP2 .
0DG OP3 P . .
0DG OP1 P . .
0DG OP2 P . END
0DG "C4'" "O4'" . ADD
0DG N9 C8 . ADD
0DG 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
0DG OP3 P deloc 1.510 0.020
0DG OP1 P deloc 1.510 0.020
0DG OP2 P deloc 1.510 0.020
0DG P "O5'" single 1.610 0.020
0DG "O5'" "C5'" single 1.426 0.020
0DG "C5'" "C4'" single 1.524 0.020
0DG "H5'" "C5'" single 1.092 0.020
0DG "H5''" "C5'" single 1.092 0.020
0DG "C4'" "O4'" single 1.426 0.020
0DG "C4'" "C3'" single 1.524 0.020
0DG "H4'" "C4'" single 1.099 0.020
0DG "O4'" "C1'" single 1.426 0.020
0DG "O3'" "C3'" single 1.432 0.020
0DG "C3'" "C2'" single 1.524 0.020
0DG "H3'" "C3'" single 1.099 0.020
0DG "HO3'" "O3'" single 0.967 0.020
0DG "C2'" "C1'" single 1.524 0.020
0DG "H2'" "C2'" single 1.092 0.020
0DG "H2''" "C2'" single 1.092 0.020
0DG "C1'" N9 single 1.485 0.020
0DG "H1'" "C1'" single 1.099 0.020
0DG N9 C8 single 1.337 0.020
0DG N9 C4 single 1.337 0.020
0DG C8 N7 double 1.350 0.020
0DG H8 C8 single 1.083 0.020
0DG N7 C5 single 1.350 0.020
0DG C5 C6 single 1.490 0.020
0DG C5 C4 double 1.490 0.020
0DG C6 O6 double 1.250 0.020
0DG N1 C6 single 1.337 0.020
0DG C2 N1 single 1.337 0.020
0DG H1 N1 single 1.040 0.020
0DG N2 C2 single 1.355 0.020
0DG N3 C2 double 1.350 0.020
0DG H21 N2 single 1.010 0.020
0DG H22 N2 single 1.010 0.020
0DG C4 N3 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
0DG O6 C6 N1 120.000 3.000
0DG O6 C6 C5 120.000 3.000
0DG N1 C6 C5 120.000 3.000
0DG C6 N1 H1 120.000 3.000
0DG C6 N1 C2 120.000 3.000
0DG H1 N1 C2 120.000 3.000
0DG N1 C2 N2 120.000 3.000
0DG N1 C2 N3 120.000 3.000
0DG N2 C2 N3 120.000 3.000
0DG C2 N2 H22 120.000 3.000
0DG C2 N2 H21 120.000 3.000
0DG H22 N2 H21 120.000 3.000
0DG C2 N3 C4 120.000 3.000
0DG N3 C4 C5 120.000 3.000
0DG N3 C4 N9 132.000 3.000
0DG C5 C4 N9 108.000 3.000
0DG C4 C5 N7 108.000 3.000
0DG C4 C5 C6 120.000 3.000
0DG N7 C5 C6 132.000 3.000
0DG C5 N7 C8 108.000 3.000
0DG N7 C8 H8 126.000 3.000
0DG N7 C8 N9 108.000 3.000
0DG H8 C8 N9 126.000 3.000
0DG C4 N9 "C1'" 126.000 3.000
0DG C4 N9 C8 108.000 3.000
0DG "C1'" N9 C8 126.000 3.000
0DG N9 "C1'" "H1'" 109.470 3.000
0DG N9 "C1'" "O4'" 109.470 3.000
0DG N9 "C1'" "C2'" 109.470 3.000
0DG "H1'" "C1'" "O4'" 109.470 3.000
0DG "H1'" "C1'" "C2'" 108.340 3.000
0DG "O4'" "C1'" "C2'" 109.470 3.000
0DG "C1'" "O4'" "C4'" 111.800 3.000
0DG "C1'" "C2'" "H2'" 109.470 3.000
0DG "C1'" "C2'" "H2''" 109.470 3.000
0DG "C1'" "C2'" "C3'" 111.000 3.000
0DG "H2'" "C2'" "H2''" 107.900 3.000
0DG "H2'" "C2'" "C3'" 109.470 3.000
0DG "H2''" "C2'" "C3'" 109.470 3.000
0DG "C2'" "C3'" "H3'" 108.340 3.000
0DG "C2'" "C3'" "O3'" 109.470 3.000
0DG "C2'" "C3'" "C4'" 111.000 3.000
0DG "H3'" "C3'" "O3'" 109.470 3.000
0DG "H3'" "C3'" "C4'" 108.340 3.000
0DG "O3'" "C3'" "C4'" 109.470 3.000
0DG "C3'" "O3'" "HO3'" 109.470 3.000
0DG "C3'" "C4'" "H4'" 108.340 3.000
0DG "C3'" "C4'" "C5'" 111.000 3.000
0DG "C3'" "C4'" "O4'" 109.470 3.000
0DG "H4'" "C4'" "C5'" 108.340 3.000
0DG "H4'" "C4'" "O4'" 109.470 3.000
0DG "C5'" "C4'" "O4'" 109.470 3.000
0DG "C4'" "C5'" "H5'" 109.470 3.000
0DG "C4'" "C5'" "H5''" 109.470 3.000
0DG "C4'" "C5'" "O5'" 109.470 3.000
0DG "H5'" "C5'" "H5''" 107.900 3.000
0DG "H5'" "C5'" "O5'" 109.470 3.000
0DG "H5''" "C5'" "O5'" 109.470 3.000
0DG "C5'" "O5'" P 120.500 3.000
0DG "O5'" P OP3 108.200 3.000
0DG "O5'" P OP1 108.200 3.000
0DG "O5'" P OP2 108.200 3.000
0DG OP3 P OP1 119.900 3.000
0DG OP3 P OP2 119.900 3.000
0DG OP1 P OP2 119.900 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
0DG CONST_1 O6 C6 N1 C2 180.000 0.000 0
0DG CONST_2 C6 N1 C2 N3 0.000 0.000 0
0DG CONST_3 N1 C2 N2 H21 -0.042 0.000 0
0DG CONST_4 N1 C2 N3 C4 0.000 0.000 0
0DG CONST_5 C2 N3 C4 N9 180.000 0.000 0
0DG CONST_6 N3 C4 C5 N7 180.000 0.000 0
0DG CONST_7 C4 C5 C6 O6 180.000 0.000 0
0DG CONST_8 C4 C5 N7 C8 0.000 0.000 0
0DG CONST_9 C5 N7 C8 N9 0.000 0.000 0
0DG CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
0DG CONST_11 C4 N9 C8 N7 0.000 0.000 0
0DG var_1 C4 N9 "C1'" "C2'" -88.433 20.000 1
0DG var_2 N9 "C1'" "O4'" "C4'" 150.000 20.000 1
0DG var_3 N9 "C1'" "C2'" "C3'" -150.000 20.000 3
0DG var_4 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
0DG var_5 "C2'" "C3'" "O3'" "HO3'" -65.404 20.000 1
0DG var_6 "C2'" "C3'" "C4'" "C5'" 150.000 20.000 3
0DG var_7 "C3'" "C4'" "O4'" "C1'" -30.000 20.000 1
0DG var_8 "C3'" "C4'" "C5'" "O5'" 178.161 20.000 3
0DG var_9 "C4'" "C5'" "O5'" P -179.998 20.000 1
0DG var_10 "C5'" "O5'" P OP2 -174.985 20.000 1
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
0DG chir_01 "C4'" "C5'" "O4'" "C3'" positiv
0DG chir_02 "C3'" "C4'" "O3'" "C2'" positiv
0DG chir_03 "C1'" "O4'" "C2'" N9 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
0DG plan-1 N9 0.020
0DG plan-1 "C1'" 0.020
0DG plan-1 C8 0.020
0DG plan-1 C4 0.020
0DG plan-1 N7 0.020
0DG plan-1 H8 0.020
0DG plan-1 C5 0.020
0DG plan-1 C6 0.020
0DG plan-1 N1 0.020
0DG plan-1 C2 0.020
0DG plan-1 N3 0.020
0DG plan-1 O6 0.020
0DG plan-1 H1 0.020
0DG plan-1 N2 0.020
0DG plan-1 H22 0.020
0DG plan-1 H21 0.020
0DG plan-2 N2 0.020
0DG plan-2 C2 0.020
0DG plan-2 H21 0.020
0DG plan-2 H22 0.020
# ------------------------------------------------------
|
