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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
7GU 7GU '7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHO' DNA 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7GU
#
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
7GU OP3 O OP -0.666 0.000 0.000 0.000
7GU P P P 0.000 -0.474 1.289 0.635
7GU OP1 O OP -0.666 0.503 1.924 1.600
7GU OP2 O OP -0.666 -0.856 2.143 -0.554
7GU "O5'" O O2 0.000 -1.900 0.871 1.281
7GU "C5'" C CH2 0.000 -2.871 0.271 0.444
7GU "H5'" H H 0.000 -2.478 -0.659 0.028
7GU "H5''" H H 0.000 -3.130 0.952 -0.370
7GU "C4'" C CH1 0.000 -4.108 -0.026 1.270
7GU "H4'" H H 0.000 -3.836 -0.684 2.108
7GU "O4'" O O2 0.000 -4.653 1.199 1.786
7GU "C1'" C CH1 0.000 -6.079 1.044 1.896
7GU "H1'" H H 0.000 -6.351 1.054 2.961
7GU N9 N NR5 0.000 -6.743 2.168 1.234
7GU C8 C CR15 0.000 -6.260 2.818 0.124
7GU H8 H H 0.000 -5.339 2.587 -0.396
7GU C7 C CR15 0.000 -7.150 3.817 -0.213
7GU H7 H H 0.000 -7.060 4.510 -1.041
7GU C5 C CR56 0.000 -8.201 3.762 0.727
7GU C4 C CR56 0.000 -7.929 2.738 1.610
7GU C6 C CR6 0.000 -9.410 4.528 0.909
7GU N1 N NR16 0.000 -10.141 4.074 2.013
7GU HN1 H H 0.000 -11.033 4.563 2.230
7GU C2 C CR6 0.000 -9.764 3.006 2.854
7GU N2 N NH2 0.000 -10.631 2.732 3.879
7GU HN22 H H 0.000 -11.617 2.591 3.690
7GU HN21 H H 0.000 -10.293 2.667 4.831
7GU N3 N NRD6 0.000 -8.659 2.321 2.673
7GU O6 O O 0.000 -9.742 5.455 0.180
7GU "C3'" C CH1 0.000 -5.233 -0.666 0.475
7GU "H3'" H H 0.000 -5.310 -0.203 -0.519
7GU "C2'" C CH2 0.000 -6.443 -0.316 1.313
7GU "H2''" H H 0.000 -6.609 -1.028 2.124
7GU "H2'" H H 0.000 -7.353 -0.226 0.717
7GU "O3'" O OH1 0.000 -5.079 -2.065 0.354
7GU "HO3'" H H 0.000 -5.081 -2.421 1.257
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
7GU OP3 n/a P START
7GU P OP3 "O5'" .
7GU OP1 P . .
7GU OP2 P . .
7GU "O5'" P "C5'" .
7GU "C5'" "O5'" "C4'" .
7GU "H5'" "C5'" . .
7GU "H5''" "C5'" . .
7GU "C4'" "C5'" "C3'" .
7GU "H4'" "C4'" . .
7GU "O4'" "C4'" "C1'" .
7GU "C1'" "O4'" N9 .
7GU "H1'" "C1'" . .
7GU N9 "C1'" C8 .
7GU C8 N9 C7 .
7GU H8 C8 . .
7GU C7 C8 C5 .
7GU H7 C7 . .
7GU C5 C7 C6 .
7GU C4 C5 . .
7GU C6 C5 O6 .
7GU N1 C6 C2 .
7GU HN1 N1 . .
7GU C2 N1 N3 .
7GU N2 C2 HN21 .
7GU HN22 N2 . .
7GU HN21 N2 . .
7GU N3 C2 . .
7GU O6 C6 . .
7GU "C3'" "C4'" "O3'" .
7GU "H3'" "C3'" . .
7GU "C2'" "C3'" "H2'" .
7GU "H2''" "C2'" . .
7GU "H2'" "C2'" . .
7GU "O3'" "C3'" . END
7GU "HO3'" "O3'" . .
7GU N9 C4 . ADD
7GU C4 N3 . ADD
7GU "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
7GU OP1 P deloc 1.510 0.020
7GU OP2 P deloc 1.510 0.020
7GU "O5'" P single 1.610 0.020
7GU P OP3 deloc 1.510 0.020
7GU "C5'" "O5'" single 1.426 0.020
7GU N9 C4 single 1.337 0.020
7GU C8 N9 single 1.337 0.020
7GU N9 "C1'" single 1.485 0.020
7GU C4 N3 single 1.355 0.020
7GU C4 C5 double 1.490 0.020
7GU N3 C2 double 1.350 0.020
7GU N2 C2 single 1.355 0.020
7GU C2 N1 single 1.337 0.020
7GU HN21 N2 single 1.010 0.020
7GU HN22 N2 single 1.010 0.020
7GU N1 C6 single 1.337 0.020
7GU HN1 N1 single 1.040 0.020
7GU O6 C6 double 1.250 0.020
7GU C6 C5 single 1.490 0.020
7GU C5 C7 single 1.440 0.020
7GU C7 C8 double 1.380 0.020
7GU H7 C7 single 1.083 0.020
7GU H8 C8 single 1.083 0.020
7GU "C2'" "C1'" single 1.524 0.020
7GU "C2'" "C3'" single 1.524 0.020
7GU "H2'" "C2'" single 1.092 0.020
7GU "H2''" "C2'" single 1.092 0.020
7GU "C4'" "C5'" single 1.524 0.020
7GU "H5'" "C5'" single 1.092 0.020
7GU "H5''" "C5'" single 1.092 0.020
7GU "O4'" "C4'" single 1.426 0.020
7GU "C3'" "C4'" single 1.524 0.020
7GU "H4'" "C4'" single 1.099 0.020
7GU "C1'" "O4'" single 1.426 0.020
7GU "H1'" "C1'" single 1.099 0.020
7GU "O3'" "C3'" single 1.432 0.020
7GU "H3'" "C3'" single 1.099 0.020
7GU "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
7GU OP3 P OP1 119.900 3.000
7GU OP3 P OP2 119.900 3.000
7GU OP3 P "O5'" 108.200 3.000
7GU OP1 P OP2 119.900 3.000
7GU OP1 P "O5'" 108.200 3.000
7GU OP2 P "O5'" 108.200 3.000
7GU P "O5'" "C5'" 120.500 3.000
7GU "O5'" "C5'" "H5'" 109.470 3.000
7GU "O5'" "C5'" "H5''" 109.470 3.000
7GU "O5'" "C5'" "C4'" 109.470 3.000
7GU "H5'" "C5'" "H5''" 107.900 3.000
7GU "H5'" "C5'" "C4'" 109.470 3.000
7GU "H5''" "C5'" "C4'" 109.470 3.000
7GU "C5'" "C4'" "H4'" 108.340 3.000
7GU "C5'" "C4'" "O4'" 109.470 3.000
7GU "C5'" "C4'" "C3'" 111.000 3.000
7GU "H4'" "C4'" "O4'" 109.470 3.000
7GU "H4'" "C4'" "C3'" 108.340 3.000
7GU "O4'" "C4'" "C3'" 109.470 3.000
7GU "C4'" "O4'" "C1'" 111.800 3.000
7GU "O4'" "C1'" "H1'" 109.470 3.000
7GU "O4'" "C1'" N9 109.470 3.000
7GU "O4'" "C1'" "C2'" 109.470 3.000
7GU "H1'" "C1'" N9 109.470 3.000
7GU "H1'" "C1'" "C2'" 108.340 3.000
7GU N9 "C1'" "C2'" 109.470 3.000
7GU "C1'" N9 C8 126.000 3.000
7GU "C1'" N9 C4 126.000 3.000
7GU C8 N9 C4 108.000 3.000
7GU N9 C8 H8 126.000 3.000
7GU N9 C8 C7 108.000 3.000
7GU H8 C8 C7 126.000 3.000
7GU C8 C7 H7 126.000 3.000
7GU C8 C7 C5 108.000 3.000
7GU H7 C7 C5 108.000 3.000
7GU C7 C5 C4 120.000 3.000
7GU C7 C5 C6 132.000 3.000
7GU C4 C5 C6 120.000 3.000
7GU C5 C4 N9 108.000 3.000
7GU C5 C4 N3 120.000 3.000
7GU N9 C4 N3 132.000 3.000
7GU C5 C6 N1 120.000 3.000
7GU C5 C6 O6 120.000 3.000
7GU N1 C6 O6 120.000 3.000
7GU C6 N1 HN1 120.000 3.000
7GU C6 N1 C2 120.000 3.000
7GU HN1 N1 C2 120.000 3.000
7GU N1 C2 N2 120.000 3.000
7GU N1 C2 N3 120.000 3.000
7GU N2 C2 N3 120.000 3.000
7GU C2 N2 HN22 120.000 3.000
7GU C2 N2 HN21 120.000 3.000
7GU HN22 N2 HN21 120.000 3.000
7GU C2 N3 C4 120.000 3.000
7GU "C4'" "C3'" "H3'" 108.340 3.000
7GU "C4'" "C3'" "C2'" 111.000 3.000
7GU "C4'" "C3'" "O3'" 109.470 3.000
7GU "H3'" "C3'" "C2'" 108.340 3.000
7GU "H3'" "C3'" "O3'" 109.470 3.000
7GU "C2'" "C3'" "O3'" 109.470 3.000
7GU "C3'" "C2'" "H2''" 109.470 3.000
7GU "C3'" "C2'" "H2'" 109.470 3.000
7GU "C3'" "C2'" "C1'" 111.000 3.000
7GU "H2''" "C2'" "H2'" 107.900 3.000
7GU "H2''" "C2'" "C1'" 109.470 3.000
7GU "H2'" "C2'" "C1'" 109.470 3.000
7GU "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
7GU var_1 OP3 P "O5'" "C5'" -54.207 20.000 1
7GU var_2 P "O5'" "C5'" "C4'" 179.969 20.000 1
7GU var_3 "O5'" "C5'" "C4'" "C3'" 179.534 20.000 3
7GU var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
7GU var_5 "C4'" "O4'" "C1'" N9 -120.000 20.000 1
7GU var_6 "O4'" "C1'" N9 C8 32.950 20.000 1
7GU CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
7GU CONST_2 "C1'" N9 C8 C7 180.000 0.000 0
7GU CONST_3 N9 C8 C7 C5 0.000 0.000 0
7GU CONST_4 C8 C7 C5 C6 180.000 0.000 0
7GU CONST_5 C7 C5 C4 N9 0.000 0.000 0
7GU CONST_6 C5 C4 N3 C2 0.000 0.000 0
7GU CONST_7 C7 C5 C6 O6 0.000 0.000 0
7GU CONST_8 C5 C6 N1 C2 0.000 0.000 0
7GU CONST_9 C6 N1 C2 N3 0.000 0.000 0
7GU CONST_10 N1 C2 N2 HN21 -128.191 0.000 0
7GU CONST_11 N1 C2 N3 C4 0.000 0.000 0
7GU var_7 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
7GU var_8 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
7GU var_9 "C3'" "C2'" "C1'" "O4'" -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
7GU chir_01 "C4'" "C5'" "O4'" "C3'" negativ
7GU chir_02 "C1'" N9 "C2'" "O4'" negativ
7GU chir_03 "C3'" "C2'" "C4'" "O3'" 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
7GU plan-1 N9 0.020
7GU plan-1 C4 0.020
7GU plan-1 C8 0.020
7GU plan-1 "C1'" 0.020
7GU plan-1 C7 0.020
7GU plan-1 N3 0.020
7GU plan-1 C5 0.020
7GU plan-1 C2 0.020
7GU plan-1 N1 0.020
7GU plan-1 C6 0.020
7GU plan-1 N2 0.020
7GU plan-1 HN1 0.020
7GU plan-1 O6 0.020
7GU plan-1 H7 0.020
7GU plan-1 H8 0.020
7GU plan-1 HN22 0.020
7GU plan-1 HN21 0.020
7GU plan-2 N2 0.020
7GU plan-2 C2 0.020
7GU plan-2 HN21 0.020
7GU plan-2 HN22 0.020
# ------------------------------------------------------
|
