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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
DGP DGP '2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE ' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGP
#
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
DGP O6 O O 0.000 0.000 0.000 0.000
DGP C6 C CR6 0.000 -0.885 0.694 0.469
DGP N1 N NR16 0.000 -0.595 1.725 1.294
DGP HN1 H H 0.000 0.396 1.932 1.534
DGP C2 C CR6 0.000 -1.593 2.494 1.812
DGP N2 N NH2 0.000 -1.267 3.535 2.645
DGP HN22 H H 0.000 -1.994 4.119 3.042
DGP HN21 H H 0.000 -0.298 3.726 2.870
DGP N3 N NRD6 0.000 -2.858 2.270 1.536
DGP C4 C CR56 0.000 -3.223 1.270 0.724
DGP C5 C CR56 0.000 -2.244 0.440 0.164
DGP N7 N NRD5 0.000 -2.884 -0.477 -0.600
DGP C8 C CR15 0.000 -4.167 -0.269 -0.540
DGP H8 H H 0.000 -4.918 -0.855 -1.056
DGP N9 N NR5 0.000 -4.424 0.800 0.269
DGP "C1'" C CH1 0.000 -5.746 1.346 0.588
DGP "H1'" H H 0.000 -5.761 1.707 1.626
DGP "O4'" O O2 0.000 -6.749 0.334 0.407
DGP "C2'" C CH2 0.000 -6.080 2.502 -0.375
DGP "H2'" H H 0.000 -5.303 2.646 -1.128
DGP "H2''" H H 0.000 -6.249 3.442 0.156
DGP "C3'" C CH1 0.000 -7.392 2.054 -1.063
DGP "H3'" H H 0.000 -7.185 1.596 -2.040
DGP "O3'" O OH1 0.000 -8.299 3.150 -1.197
DGP "HO3'" H H 0.000 -7.937 3.792 -1.823
DGP "C4'" C CH1 0.000 -7.940 1.002 -0.065
DGP "H4'" H H 0.000 -8.465 1.492 0.766
DGP "C5'" C CH2 0.000 -8.864 0.013 -0.778
DGP "H5'" H H 0.000 -8.306 -0.507 -1.560
DGP "H5''" H H 0.000 -9.699 0.555 -1.228
DGP "O5'" O O2 0.000 -9.364 -0.937 0.165
DGP P P P 0.000 -10.370 -2.128 -0.239
DGP OP1 O OP -0.666 -11.588 -1.548 -0.925
DGP OP2 O OP -0.666 -10.798 -2.870 1.008
DGP OP3 O OP -0.666 -9.668 -3.083 -1.180
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
DGP O6 n/a C6 START
DGP C6 O6 N1 .
DGP N1 C6 C2 .
DGP HN1 N1 . .
DGP C2 N1 N3 .
DGP N2 C2 HN21 .
DGP HN22 N2 . .
DGP HN21 N2 . .
DGP N3 C2 C4 .
DGP C4 N3 N9 .
DGP C5 C4 N7 .
DGP N7 C5 C8 .
DGP C8 N7 H8 .
DGP H8 C8 . .
DGP N9 C4 "C1'" .
DGP "C1'" N9 "C2'" .
DGP "H1'" "C1'" . .
DGP "O4'" "C1'" . .
DGP "C2'" "C1'" "C3'" .
DGP "H2'" "C2'" . .
DGP "H2''" "C2'" . .
DGP "C3'" "C2'" "C4'" .
DGP "H3'" "C3'" . .
DGP "O3'" "C3'" "HO3'" .
DGP "HO3'" "O3'" . .
DGP "C4'" "C3'" "C5'" .
DGP "H4'" "C4'" . .
DGP "C5'" "C4'" "O5'" .
DGP "H5'" "C5'" . .
DGP "H5''" "C5'" . .
DGP "O5'" "C5'" P .
DGP P "O5'" OP3 .
DGP OP1 P . .
DGP OP2 P . .
DGP OP3 P . END
DGP "C4'" "O4'" . ADD
DGP N9 C8 . ADD
DGP 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
DGP OP1 P deloc 1.510 0.020
DGP OP2 P deloc 1.510 0.020
DGP OP3 P deloc 1.510 0.020
DGP P "O5'" single 1.610 0.020
DGP "O5'" "C5'" single 1.426 0.020
DGP "C5'" "C4'" single 1.524 0.020
DGP "H5'" "C5'" single 1.092 0.020
DGP "H5''" "C5'" single 1.092 0.020
DGP "C4'" "O4'" single 1.426 0.020
DGP "C4'" "C3'" single 1.524 0.020
DGP "H4'" "C4'" single 1.099 0.020
DGP "O4'" "C1'" single 1.426 0.020
DGP "O3'" "C3'" single 1.432 0.020
DGP "C3'" "C2'" single 1.524 0.020
DGP "H3'" "C3'" single 1.099 0.020
DGP "HO3'" "O3'" single 0.967 0.020
DGP "C2'" "C1'" single 1.524 0.020
DGP "H2'" "C2'" single 1.092 0.020
DGP "H2''" "C2'" single 1.092 0.020
DGP "C1'" N9 single 1.485 0.020
DGP "H1'" "C1'" single 1.099 0.020
DGP N9 C8 single 1.337 0.020
DGP N9 C4 single 1.337 0.020
DGP C8 N7 double 1.350 0.020
DGP H8 C8 single 1.083 0.020
DGP N7 C5 single 1.350 0.020
DGP C5 C6 single 1.490 0.020
DGP C5 C4 double 1.490 0.020
DGP C6 O6 double 1.250 0.020
DGP N1 C6 single 1.337 0.020
DGP C2 N1 single 1.337 0.020
DGP HN1 N1 single 1.040 0.020
DGP N2 C2 single 1.355 0.020
DGP N3 C2 double 1.350 0.020
DGP HN21 N2 single 1.010 0.020
DGP HN22 N2 single 1.010 0.020
DGP 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
DGP O6 C6 N1 120.000 3.000
DGP O6 C6 C5 120.000 3.000
DGP N1 C6 C5 120.000 3.000
DGP C6 N1 HN1 120.000 3.000
DGP C6 N1 C2 120.000 3.000
DGP HN1 N1 C2 120.000 3.000
DGP N1 C2 N2 120.000 3.000
DGP N1 C2 N3 120.000 3.000
DGP N2 C2 N3 120.000 3.000
DGP C2 N2 HN22 120.000 3.000
DGP C2 N2 HN21 120.000 3.000
DGP HN22 N2 HN21 120.000 3.000
DGP C2 N3 C4 120.000 3.000
DGP N3 C4 C5 120.000 3.000
DGP N3 C4 N9 132.000 3.000
DGP C5 C4 N9 108.000 3.000
DGP C4 C5 N7 108.000 3.000
DGP C4 C5 C6 120.000 3.000
DGP N7 C5 C6 132.000 3.000
DGP C5 N7 C8 108.000 3.000
DGP N7 C8 H8 126.000 3.000
DGP N7 C8 N9 108.000 3.000
DGP H8 C8 N9 126.000 3.000
DGP C4 N9 "C1'" 126.000 3.000
DGP C4 N9 C8 108.000 3.000
DGP "C1'" N9 C8 126.000 3.000
DGP N9 "C1'" "H1'" 109.470 3.000
DGP N9 "C1'" "O4'" 109.470 3.000
DGP N9 "C1'" "C2'" 109.470 3.000
DGP "H1'" "C1'" "O4'" 109.470 3.000
DGP "H1'" "C1'" "C2'" 108.340 3.000
DGP "O4'" "C1'" "C2'" 109.470 3.000
DGP "C1'" "O4'" "C4'" 111.800 3.000
DGP "C1'" "C2'" "H2'" 109.470 3.000
DGP "C1'" "C2'" "H2''" 109.470 3.000
DGP "C1'" "C2'" "C3'" 111.000 3.000
DGP "H2'" "C2'" "H2''" 107.900 3.000
DGP "H2'" "C2'" "C3'" 109.470 3.000
DGP "H2''" "C2'" "C3'" 109.470 3.000
DGP "C2'" "C3'" "H3'" 108.340 3.000
DGP "C2'" "C3'" "O3'" 109.470 3.000
DGP "C2'" "C3'" "C4'" 111.000 3.000
DGP "H3'" "C3'" "O3'" 109.470 3.000
DGP "H3'" "C3'" "C4'" 108.340 3.000
DGP "O3'" "C3'" "C4'" 109.470 3.000
DGP "C3'" "O3'" "HO3'" 109.470 3.000
DGP "C3'" "C4'" "H4'" 108.340 3.000
DGP "C3'" "C4'" "C5'" 111.000 3.000
DGP "C3'" "C4'" "O4'" 109.470 3.000
DGP "H4'" "C4'" "C5'" 108.340 3.000
DGP "H4'" "C4'" "O4'" 109.470 3.000
DGP "C5'" "C4'" "O4'" 109.470 3.000
DGP "C4'" "C5'" "H5'" 109.470 3.000
DGP "C4'" "C5'" "H5''" 109.470 3.000
DGP "C4'" "C5'" "O5'" 109.470 3.000
DGP "H5'" "C5'" "H5''" 107.900 3.000
DGP "H5'" "C5'" "O5'" 109.470 3.000
DGP "H5''" "C5'" "O5'" 109.470 3.000
DGP "C5'" "O5'" P 120.500 3.000
DGP "O5'" P OP1 108.200 3.000
DGP "O5'" P OP2 108.200 3.000
DGP "O5'" P OP3 108.200 3.000
DGP OP1 P OP2 119.900 3.000
DGP OP1 P OP3 119.900 3.000
DGP OP2 P OP3 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
DGP CONST_1 O6 C6 N1 C2 180.000 0.000 0
DGP CONST_2 C6 N1 C2 N3 0.000 0.000 0
DGP CONST_3 N1 C2 N2 HN21 0.048 0.000 0
DGP CONST_4 N1 C2 N3 C4 0.000 0.000 0
DGP CONST_5 C2 N3 C4 N9 180.000 0.000 0
DGP CONST_6 N3 C4 C5 N7 180.000 0.000 0
DGP CONST_7 C4 C5 C6 O6 180.000 0.000 0
DGP CONST_8 C4 C5 N7 C8 0.000 0.000 0
DGP CONST_9 C5 N7 C8 N9 0.000 0.000 0
DGP CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
DGP CONST_11 C4 N9 C8 N7 0.000 0.000 0
DGP var_1 C4 N9 "C1'" "C2'" 85.482 20.000 1
DGP var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
DGP var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
DGP var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
DGP var_5 "C2'" "C3'" "O3'" "HO3'" 67.251 20.000 1
DGP var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
DGP var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
DGP var_8 "C3'" "C4'" "C5'" "O5'" -179.474 20.000 3
DGP var_9 "C4'" "C5'" "O5'" P 179.971 20.000 1
DGP var_10 "C5'" "O5'" P OP3 64.991 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
DGP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DGP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
DGP 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
DGP plan-1 N9 0.020
DGP plan-1 "C1'" 0.020
DGP plan-1 C8 0.020
DGP plan-1 C4 0.020
DGP plan-1 N7 0.020
DGP plan-1 H8 0.020
DGP plan-1 C5 0.020
DGP plan-1 C6 0.020
DGP plan-1 N1 0.020
DGP plan-1 C2 0.020
DGP plan-1 N3 0.020
DGP plan-1 O6 0.020
DGP plan-1 HN1 0.020
DGP plan-1 N2 0.020
DGP plan-1 HN22 0.020
DGP plan-1 HN21 0.020
DGP plan-2 N2 0.020
DGP plan-2 C2 0.020
DGP plan-2 HN21 0.020
DGP plan-2 HN22 0.020
# ------------------------------------------------------
|
