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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
AFG AFG 'N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)' DNA 58 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFG
#
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
AFG OP3 O OP -0.666 0.000 0.000 0.000
AFG P P P 0.000 0.000 0.000 0.000
AFG OP1 O OP -0.666 0.000 0.000 0.000
AFG OP2 O OP -0.666 0.000 0.000 0.000
AFG "O5'" O O2 0.000 0.000 0.000 0.000
AFG "C5'" C CH2 0.000 0.000 0.000 0.000
AFG "H5'" H H 0.000 0.000 0.000 0.000
AFG "H5''" H H 0.000 0.000 0.000 0.000
AFG "C4'" C CH1 0.000 0.000 0.000 0.000
AFG "H4'" H H 0.000 0.000 0.000 0.000
AFG "O4'" O O2 0.000 0.000 0.000 0.000
AFG "C1'" C CH1 0.000 0.000 0.000 0.000
AFG "H1'" H H 0.000 0.000 0.000 0.000
AFG N9 N NR5 0.000 0.000 0.000 0.000
AFG C8 C CR5 0.000 0.000 0.000 0.000
AFG N7 N NRD5 0.000 0.000 0.000 0.000
AFG C5 C CR56 0.000 0.000 0.000 0.000
AFG C4 C CR56 0.000 0.000 0.000 0.000
AFG C6 C CR6 0.000 0.000 0.000 0.000
AFG N1 N NR16 0.000 0.000 0.000 0.000
AFG HN1 H H 0.000 0.000 0.000 0.000
AFG C2 C CR6 0.000 0.000 0.000 0.000
AFG N2 N NH2 0.000 0.000 0.000 0.000
AFG HN22 H H 0.000 0.000 0.000 0.000
AFG HN21 H H 0.000 0.000 0.000 0.000
AFG N3 N NRD6 0.000 0.000 0.000 0.000
AFG O6 O O 0.000 0.000 0.000 0.000
AFG N29 N NH1 0.000 0.000 0.000 0.000
AFG H29 H H 0.000 0.000 0.000 0.000
AFG C32 C CR6 0.000 0.000 0.000 0.000
AFG C33 C CR16 0.000 0.000 0.000 0.000
AFG H33 H H 0.000 0.000 0.000 0.000
AFG C34 C CR56 0.000 0.000 0.000 0.000
AFG C37 C CH2 0.000 0.000 0.000 0.000
AFG H371 H H 0.000 0.000 0.000 0.000
AFG H372 H H 0.000 0.000 0.000 0.000
AFG C38 C CR56 0.000 0.000 0.000 0.000
AFG C40 C CR16 0.000 0.000 0.000 0.000
AFG H40 H H 0.000 0.000 0.000 0.000
AFG C41 C CR16 0.000 0.000 0.000 0.000
AFG H41 H H 0.000 0.000 0.000 0.000
AFG C42 C CR16 0.000 0.000 0.000 0.000
AFG H42 H H 0.000 0.000 0.000 0.000
AFG C43 C CR16 0.000 0.000 0.000 0.000
AFG H43 H H 0.000 0.000 0.000 0.000
AFG C39 C CR56 0.000 0.000 0.000 0.000
AFG C35 C CR56 0.000 0.000 0.000 0.000
AFG C36 C CR16 0.000 0.000 0.000 0.000
AFG H36 H H 0.000 0.000 0.000 0.000
AFG C31 C CR16 0.000 0.000 0.000 0.000
AFG H31 H H 0.000 0.000 0.000 0.000
AFG "C3'" C CH1 0.000 0.000 0.000 0.000
AFG "H3'" H H 0.000 0.000 0.000 0.000
AFG "C2'" C CH2 0.000 0.000 0.000 0.000
AFG "H2''" H H 0.000 0.000 0.000 0.000
AFG "H2'" H H 0.000 0.000 0.000 0.000
AFG "O3'" O OH1 0.000 0.000 0.000 0.000
AFG "HO3'" H H 0.000 0.000 0.000 0.000
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
AFG OP3 n/a P START
AFG P OP3 "O5'" .
AFG OP1 P . .
AFG OP2 P . .
AFG "O5'" P "C5'" .
AFG "C5'" "O5'" "C4'" .
AFG "H5'" "C5'" . .
AFG "H5''" "C5'" . .
AFG "C4'" "C5'" "C3'" .
AFG "H4'" "C4'" . .
AFG "O4'" "C4'" "C1'" .
AFG "C1'" "O4'" N9 .
AFG "H1'" "C1'" . .
AFG N9 "C1'" C8 .
AFG C8 N9 N29 .
AFG N7 C8 C5 .
AFG C5 N7 C6 .
AFG C4 C5 . .
AFG C6 C5 O6 .
AFG N1 C6 C2 .
AFG HN1 N1 . .
AFG C2 N1 N3 .
AFG N2 C2 HN21 .
AFG HN22 N2 . .
AFG HN21 N2 . .
AFG N3 C2 . .
AFG O6 C6 . .
AFG N29 C8 C32 .
AFG H29 N29 . .
AFG C32 N29 C33 .
AFG C33 C32 C34 .
AFG H33 C33 . .
AFG C34 C33 C37 .
AFG C37 C34 C38 .
AFG H371 C37 . .
AFG H372 C37 . .
AFG C38 C37 C40 .
AFG C40 C38 C41 .
AFG H40 C40 . .
AFG C41 C40 C42 .
AFG H41 C41 . .
AFG C42 C41 C43 .
AFG H42 C42 . .
AFG C43 C42 C39 .
AFG H43 C43 . .
AFG C39 C43 C35 .
AFG C35 C39 C36 .
AFG C36 C35 C31 .
AFG H36 C36 . .
AFG C31 C36 H31 .
AFG H31 C31 . .
AFG "C3'" "C4'" "O3'" .
AFG "H3'" "C3'" . .
AFG "C2'" "C3'" "H2'" .
AFG "H2''" "C2'" . .
AFG "H2'" "C2'" . .
AFG "O3'" "C3'" . END
AFG "HO3'" "O3'" . .
AFG N9 C4 . ADD
AFG C4 N3 . ADD
AFG C31 C32 . ADD
AFG C34 C35 . ADD
AFG C38 C39 . ADD
AFG "C2'" "C1'" . 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
AFG P OP3 deloc 1.510 0.020
AFG OP1 P deloc 1.510 0.020
AFG OP2 P deloc 1.510 0.020
AFG "O5'" P single 1.610 0.020
AFG "C5'" "O5'" single 1.426 0.020
AFG N9 C4 single 1.337 0.020
AFG C8 N9 single 1.337 0.020
AFG N9 "C1'" single 1.485 0.020
AFG C4 N3 single 1.355 0.020
AFG C4 C5 double 1.490 0.020
AFG N3 C2 double 1.350 0.020
AFG N2 C2 single 1.355 0.020
AFG C2 N1 single 1.337 0.020
AFG HN21 N2 single 1.010 0.020
AFG HN22 N2 single 1.010 0.020
AFG N1 C6 single 1.337 0.020
AFG HN1 N1 single 1.040 0.020
AFG O6 C6 double 1.250 0.020
AFG C6 C5 single 1.490 0.020
AFG C5 N7 single 1.350 0.020
AFG N7 C8 double 1.350 0.020
AFG N29 C8 single 1.350 0.020
AFG C31 C32 double 1.390 0.020
AFG C31 C36 single 1.390 0.020
AFG H31 C31 single 1.083 0.020
AFG C33 C32 single 1.390 0.020
AFG C32 N29 single 1.350 0.020
AFG C34 C33 double 1.390 0.020
AFG H33 C33 single 1.083 0.020
AFG C34 C35 single 1.490 0.020
AFG C37 C34 single 1.457 0.020
AFG C36 C35 double 1.390 0.020
AFG C35 C39 single 1.490 0.020
AFG H36 C36 single 1.083 0.020
AFG C38 C37 single 1.457 0.020
AFG H371 C37 single 1.092 0.020
AFG H372 C37 single 1.092 0.020
AFG C38 C39 double 1.490 0.020
AFG C40 C38 single 1.390 0.020
AFG C39 C43 single 1.390 0.020
AFG C41 C40 double 1.390 0.020
AFG H40 C40 single 1.083 0.020
AFG C42 C41 single 1.390 0.020
AFG H41 C41 single 1.083 0.020
AFG C43 C42 double 1.390 0.020
AFG H42 C42 single 1.083 0.020
AFG H43 C43 single 1.083 0.020
AFG H29 N29 single 1.010 0.020
AFG "C2'" "C1'" single 1.524 0.020
AFG "C2'" "C3'" single 1.524 0.020
AFG "H2'" "C2'" single 1.092 0.020
AFG "H2''" "C2'" single 1.092 0.020
AFG "C4'" "C5'" single 1.524 0.020
AFG "H5'" "C5'" single 1.092 0.020
AFG "H5''" "C5'" single 1.092 0.020
AFG "O4'" "C4'" single 1.426 0.020
AFG "C3'" "C4'" single 1.524 0.020
AFG "H4'" "C4'" single 1.099 0.020
AFG "C1'" "O4'" single 1.426 0.020
AFG "H1'" "C1'" single 1.099 0.020
AFG "O3'" "C3'" single 1.432 0.020
AFG "H3'" "C3'" single 1.099 0.020
AFG "HO3'" "O3'" single 0.967 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
AFG OP3 P OP1 119.900 3.000
AFG OP3 P OP2 119.900 3.000
AFG OP3 P "O5'" 108.200 3.000
AFG OP1 P OP2 119.900 3.000
AFG OP1 P "O5'" 108.200 3.000
AFG OP2 P "O5'" 108.200 3.000
AFG P "O5'" "C5'" 120.500 3.000
AFG "O5'" "C5'" "H5'" 109.470 3.000
AFG "O5'" "C5'" "H5''" 109.470 3.000
AFG "O5'" "C5'" "C4'" 109.470 3.000
AFG "H5'" "C5'" "H5''" 107.900 3.000
AFG "H5'" "C5'" "C4'" 109.470 3.000
AFG "H5''" "C5'" "C4'" 109.470 3.000
AFG "C5'" "C4'" "H4'" 108.340 3.000
AFG "C5'" "C4'" "O4'" 109.470 3.000
AFG "C5'" "C4'" "C3'" 111.000 3.000
AFG "H4'" "C4'" "O4'" 109.470 3.000
AFG "H4'" "C4'" "C3'" 108.340 3.000
AFG "O4'" "C4'" "C3'" 109.470 3.000
AFG "C4'" "O4'" "C1'" 111.800 3.000
AFG "O4'" "C1'" "H1'" 109.470 3.000
AFG "O4'" "C1'" N9 109.470 3.000
AFG "O4'" "C1'" "C2'" 109.470 3.000
AFG "H1'" "C1'" N9 109.470 3.000
AFG "H1'" "C1'" "C2'" 108.340 3.000
AFG N9 "C1'" "C2'" 109.470 3.000
AFG "C1'" N9 C8 126.000 3.000
AFG "C1'" N9 C4 126.000 3.000
AFG C8 N9 C4 108.000 3.000
AFG N9 C8 N7 108.000 3.000
AFG N9 C8 N29 108.000 3.000
AFG N7 C8 N29 108.000 3.000
AFG C8 N7 C5 108.000 3.000
AFG N7 C5 C4 108.000 3.000
AFG N7 C5 C6 132.000 3.000
AFG C4 C5 C6 120.000 3.000
AFG C5 C4 N9 108.000 3.000
AFG C5 C4 N3 120.000 3.000
AFG N9 C4 N3 132.000 3.000
AFG C5 C6 N1 120.000 3.000
AFG C5 C6 O6 120.000 3.000
AFG N1 C6 O6 120.000 3.000
AFG C6 N1 HN1 120.000 3.000
AFG C6 N1 C2 120.000 3.000
AFG HN1 N1 C2 120.000 3.000
AFG N1 C2 N2 120.000 3.000
AFG N1 C2 N3 120.000 3.000
AFG N2 C2 N3 120.000 3.000
AFG C2 N2 HN22 120.000 3.000
AFG C2 N2 HN21 120.000 3.000
AFG HN22 N2 HN21 120.000 3.000
AFG C2 N3 C4 120.000 3.000
AFG C8 N29 H29 120.000 3.000
AFG C8 N29 C32 120.000 3.000
AFG H29 N29 C32 120.000 3.000
AFG N29 C32 C33 120.000 3.000
AFG N29 C32 C31 120.000 3.000
AFG C33 C32 C31 120.000 3.000
AFG C32 C33 H33 120.000 3.000
AFG C32 C33 C34 120.000 3.000
AFG H33 C33 C34 120.000 3.000
AFG C33 C34 C37 120.000 3.000
AFG C33 C34 C35 120.000 3.000
AFG C37 C34 C35 120.000 3.000
AFG C34 C37 H371 109.500 3.000
AFG C34 C37 H372 109.500 3.000
AFG C34 C37 C38 109.500 3.000
AFG H371 C37 H372 107.900 3.000
AFG H371 C37 C38 109.500 3.000
AFG H372 C37 C38 109.500 3.000
AFG C37 C38 C40 120.000 3.000
AFG C37 C38 C39 120.000 3.000
AFG C40 C38 C39 120.000 3.000
AFG C38 C40 H40 120.000 3.000
AFG C38 C40 C41 120.000 3.000
AFG H40 C40 C41 120.000 3.000
AFG C40 C41 H41 120.000 3.000
AFG C40 C41 C42 120.000 3.000
AFG H41 C41 C42 120.000 3.000
AFG C41 C42 H42 120.000 3.000
AFG C41 C42 C43 120.000 3.000
AFG H42 C42 C43 120.000 3.000
AFG C42 C43 H43 120.000 3.000
AFG C42 C43 C39 120.000 3.000
AFG H43 C43 C39 120.000 3.000
AFG C43 C39 C35 120.000 3.000
AFG C43 C39 C38 120.000 3.000
AFG C35 C39 C38 120.000 3.000
AFG C39 C35 C36 120.000 3.000
AFG C39 C35 C34 120.000 3.000
AFG C36 C35 C34 120.000 3.000
AFG C35 C36 H36 120.000 3.000
AFG C35 C36 C31 120.000 3.000
AFG H36 C36 C31 120.000 3.000
AFG C36 C31 H31 120.000 3.000
AFG C36 C31 C32 120.000 3.000
AFG H31 C31 C32 120.000 3.000
AFG "C4'" "C3'" "H3'" 108.340 3.000
AFG "C4'" "C3'" "C2'" 111.000 3.000
AFG "C4'" "C3'" "O3'" 109.470 3.000
AFG "H3'" "C3'" "C2'" 108.340 3.000
AFG "H3'" "C3'" "O3'" 109.470 3.000
AFG "C2'" "C3'" "O3'" 109.470 3.000
AFG "C3'" "C2'" "H2''" 109.470 3.000
AFG "C3'" "C2'" "H2'" 109.470 3.000
AFG "C3'" "C2'" "C1'" 111.000 3.000
AFG "H2''" "C2'" "H2'" 107.900 3.000
AFG "H2''" "C2'" "C1'" 109.470 3.000
AFG "H2'" "C2'" "C1'" 109.470 3.000
AFG "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
AFG var_1 OP3 P "O5'" "C5'" 0.000 20.000 1
AFG var_2 P "O5'" "C5'" "C4'" 0.000 20.000 1
AFG var_3 "O5'" "C5'" "C4'" "C3'" 0.000 20.000 3
AFG var_4 "C5'" "C4'" "O4'" "C1'" 0.000 20.000 1
AFG var_5 "C4'" "O4'" "C1'" N9 0.000 20.000 1
AFG var_6 "O4'" "C1'" N9 C8 0.000 20.000 1
AFG CONST_1 "C1'" N9 C4 C5 0.000 0.000 0
AFG CONST_2 "C1'" N9 C8 N29 0.000 0.000 0
AFG CONST_3 N9 C8 N7 C5 0.000 0.000 0
AFG CONST_4 C8 N7 C5 C6 0.000 0.000 0
AFG CONST_5 N7 C5 C4 N9 0.000 0.000 0
AFG CONST_6 C5 C4 N3 C2 0.000 0.000 0
AFG CONST_7 N7 C5 C6 O6 0.000 0.000 0
AFG CONST_8 C5 C6 N1 C2 0.000 0.000 0
AFG CONST_9 C6 N1 C2 N3 0.000 0.000 0
AFG CONST_10 N1 C2 N2 HN21 0.000 0.000 0
AFG CONST_11 N1 C2 N3 C4 0.000 0.000 0
AFG var_7 N9 C8 N29 C32 0.000 20.000 1
AFG var_8 C8 N29 C32 C33 0.000 20.000 1
AFG CONST_12 N29 C32 C33 C34 0.000 0.000 0
AFG CONST_13 C32 C33 C34 C37 0.000 0.000 0
AFG CONST_14 C33 C34 C35 C39 0.000 0.000 0
AFG CONST_15 C33 C34 C37 C38 0.000 0.000 0
AFG CONST_16 C34 C37 C38 C40 0.000 0.000 0
AFG CONST_17 C37 C38 C39 C43 0.000 0.000 0
AFG CONST_18 C37 C38 C40 C41 0.000 0.000 0
AFG CONST_19 C38 C40 C41 C42 0.000 0.000 0
AFG CONST_20 C40 C41 C42 C43 0.000 0.000 0
AFG CONST_21 C41 C42 C43 C39 0.000 0.000 0
AFG CONST_22 C42 C43 C39 C35 0.000 0.000 0
AFG CONST_23 C43 C39 C35 C36 0.000 0.000 0
AFG CONST_24 C39 C35 C36 C31 0.000 0.000 0
AFG CONST_25 C35 C36 C31 C32 0.000 0.000 0
AFG CONST_26 C36 C31 C32 N29 0.000 0.000 0
AFG var_9 "C5'" "C4'" "C3'" "O3'" 0.000 20.000 3
AFG var_10 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
AFG var_11 "C3'" "C2'" "C1'" "O4'" 0.000 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
AFG chir_01 "C4'" "C5'" "O4'" "C3'" positiv
AFG chir_02 "C1'" N9 "C2'" "O4'" positiv
AFG chir_03 "C3'" "C2'" "C4'" "O3'" 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
AFG plan-1 N9 0.020
AFG plan-1 C4 0.020
AFG plan-1 C8 0.020
AFG plan-1 "C1'" 0.020
AFG plan-1 N7 0.020
AFG plan-1 N3 0.020
AFG plan-1 C5 0.020
AFG plan-1 C2 0.020
AFG plan-1 N1 0.020
AFG plan-1 C6 0.020
AFG plan-1 N2 0.020
AFG plan-1 HN1 0.020
AFG plan-1 O6 0.020
AFG plan-1 N29 0.020
AFG plan-1 HN22 0.020
AFG plan-1 HN21 0.020
AFG plan-1 H29 0.020
AFG plan-2 N2 0.020
AFG plan-2 C2 0.020
AFG plan-2 HN21 0.020
AFG plan-2 HN22 0.020
AFG plan-3 C31 0.020
AFG plan-3 C32 0.020
AFG plan-3 C36 0.020
AFG plan-3 H31 0.020
AFG plan-3 C33 0.020
AFG plan-3 N29 0.020
AFG plan-3 C34 0.020
AFG plan-3 H33 0.020
AFG plan-3 C35 0.020
AFG plan-3 C37 0.020
AFG plan-3 C39 0.020
AFG plan-3 H36 0.020
AFG plan-3 C38 0.020
AFG plan-3 C43 0.020
AFG plan-3 C42 0.020
AFG plan-3 H43 0.020
AFG plan-3 C40 0.020
AFG plan-3 C41 0.020
AFG plan-3 H40 0.020
AFG plan-3 H41 0.020
AFG plan-3 H42 0.020
AFG plan-3 H29 0.020
AFG plan-4 N29 0.020
AFG plan-4 C8 0.020
AFG plan-4 C32 0.020
AFG plan-4 H29 0.020
# ------------------------------------------------------
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