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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
XGL XGL '"[(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-Y' DNA 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XGL
#
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
XGL OP3 O OP -0.666 0.000 0.000 0.000
XGL P P P 0.000 -0.194 1.452 -0.377
XGL OP1 O OP -0.666 -0.087 1.601 -1.879
XGL OP2 O OP -0.666 0.872 2.293 0.291
XGL "O5'" O O2 0.000 -1.648 1.943 0.109
XGL "C5'" C CH2 0.000 -2.609 1.196 -0.641
XGL "H5'" H H 0.000 -2.473 0.130 -0.445
XGL "H5''" H H 0.000 -2.469 1.389 -1.706
XGL "C4'" C CH1 0.000 -4.020 1.617 -0.225
XGL "H4'" H H 0.000 -4.125 2.704 -0.343
XGL "C3'" C CH1 0.000 -5.043 0.908 -1.114
XGL "H3'" H H 0.000 -4.823 -0.169 -1.145
XGL "C2'" C CH2 0.000 -6.439 1.131 -0.519
XGL "H2'" H H 0.000 -7.200 0.745 -1.201
XGL "H2''" H H 0.000 -6.607 2.197 -0.354
XGL "C1'" C CH1 0.000 -6.522 0.387 0.814
XGL "H1'" H H 0.000 -7.439 0.686 1.341
XGL "C7'" C C1 0.000 -5.330 0.719 1.664
XGL "H7'" H H 0.000 -5.386 0.502 2.717
XGL "C6'" C C1 0.000 -4.241 1.249 1.213
XGL "H6'" H H 0.000 -3.444 1.438 1.912
XGL N9 N NR5 0.000 -6.554 -1.056 0.565
XGL C4 C CR56 0.000 -7.614 -1.893 0.785
XGL C5 C CR56 0.000 -7.188 -3.170 0.404
XGL N7 N NRD5 0.000 -5.906 -3.055 -0.024
XGL C8 C CR15 0.000 -5.532 -1.812 0.070
XGL H8 H H 0.000 -4.554 -1.435 -0.203
XGL N3 N NRD6 0.000 -8.858 -1.721 1.251
XGL C2 C CR6 0.000 -9.688 -2.733 1.358
XGL N2 N NH2 0.000 -10.953 -2.509 1.842
XGL HN22 H H 0.000 -11.609 -3.276 1.933
XGL HN21 H H 0.000 -11.240 -1.576 2.111
XGL N1 N NR16 0.000 -9.329 -4.002 1.009
XGL HN1 H H 0.000 -10.010 -4.780 1.116
XGL C6 C CR6 0.000 -8.092 -4.251 0.525
XGL O6 O O 0.000 -7.763 -5.380 0.204
XGL "O3'" O OH1 0.000 -4.992 1.446 -2.436
XGL "HO3'" H H 0.000 -5.663 0.981 -2.955
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
XGL OP3 n/a P START
XGL P OP3 "O5'" .
XGL OP1 P . .
XGL OP2 P . .
XGL "O5'" P "C5'" .
XGL "C5'" "O5'" "C4'" .
XGL "H5'" "C5'" . .
XGL "H5''" "C5'" . .
XGL "C4'" "C5'" "C3'" .
XGL "H4'" "C4'" . .
XGL "C3'" "C4'" "O3'" .
XGL "H3'" "C3'" . .
XGL "C2'" "C3'" "C1'" .
XGL "H2'" "C2'" . .
XGL "H2''" "C2'" . .
XGL "C1'" "C2'" N9 .
XGL "H1'" "C1'" . .
XGL "C7'" "C1'" "C6'" .
XGL "H7'" "C7'" . .
XGL "C6'" "C7'" "H6'" .
XGL "H6'" "C6'" . .
XGL N9 "C1'" C4 .
XGL C4 N9 N3 .
XGL C5 C4 N7 .
XGL N7 C5 C8 .
XGL C8 N7 H8 .
XGL H8 C8 . .
XGL N3 C4 C2 .
XGL C2 N3 N1 .
XGL N2 C2 HN21 .
XGL HN22 N2 . .
XGL HN21 N2 . .
XGL N1 C2 C6 .
XGL HN1 N1 . .
XGL C6 N1 O6 .
XGL O6 C6 . .
XGL "O3'" "C3'" . END
XGL "HO3'" "O3'" . .
XGL "C4'" "C6'" . ADD
XGL N9 C8 . ADD
XGL C6 C5 . 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
XGL OP1 P deloc 1.510 0.020
XGL OP2 P deloc 1.510 0.020
XGL "O5'" P single 1.610 0.020
XGL P OP3 deloc 1.510 0.020
XGL "C5'" "O5'" single 1.426 0.020
XGL "C4'" "C5'" single 1.524 0.020
XGL "H5'" "C5'" single 1.092 0.020
XGL "H5''" "C5'" single 1.092 0.020
XGL "C4'" "C6'" single 1.510 0.020
XGL "C3'" "C4'" single 1.524 0.020
XGL "H4'" "C4'" single 1.099 0.020
XGL "C6'" "C7'" double 1.330 0.020
XGL "H6'" "C6'" single 1.077 0.020
XGL "C7'" "C1'" single 1.510 0.020
XGL "H7'" "C7'" single 1.077 0.020
XGL "O3'" "C3'" single 1.432 0.020
XGL "C2'" "C3'" single 1.524 0.020
XGL "H3'" "C3'" single 1.099 0.020
XGL "HO3'" "O3'" single 0.967 0.020
XGL "C1'" "C2'" single 1.524 0.020
XGL "H2'" "C2'" single 1.092 0.020
XGL "H2''" "C2'" single 1.092 0.020
XGL N9 "C1'" single 1.485 0.020
XGL "H1'" "C1'" single 1.099 0.020
XGL N9 C8 single 1.337 0.020
XGL C4 N9 single 1.337 0.020
XGL C8 N7 double 1.350 0.020
XGL H8 C8 single 1.083 0.020
XGL N7 C5 single 1.350 0.020
XGL O6 C6 double 1.250 0.020
XGL C6 C5 single 1.490 0.020
XGL C6 N1 single 1.337 0.020
XGL C5 C4 double 1.490 0.020
XGL N3 C4 single 1.355 0.020
XGL C2 N3 double 1.350 0.020
XGL N2 C2 single 1.355 0.020
XGL N1 C2 single 1.337 0.020
XGL HN21 N2 single 1.010 0.020
XGL HN22 N2 single 1.010 0.020
XGL HN1 N1 single 1.040 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
XGL OP3 P OP1 119.900 3.000
XGL OP3 P OP2 119.900 3.000
XGL OP3 P "O5'" 108.200 3.000
XGL OP1 P OP2 119.900 3.000
XGL OP1 P "O5'" 108.200 3.000
XGL OP2 P "O5'" 108.200 3.000
XGL P "O5'" "C5'" 120.500 3.000
XGL "O5'" "C5'" "H5'" 109.470 3.000
XGL "O5'" "C5'" "H5''" 109.470 3.000
XGL "O5'" "C5'" "C4'" 109.470 3.000
XGL "H5'" "C5'" "H5''" 107.900 3.000
XGL "H5'" "C5'" "C4'" 109.470 3.000
XGL "H5''" "C5'" "C4'" 109.470 3.000
XGL "C5'" "C4'" "H4'" 108.340 3.000
XGL "C5'" "C4'" "C3'" 111.000 3.000
XGL "C5'" "C4'" "C6'" 109.470 3.000
XGL "H4'" "C4'" "C3'" 108.340 3.000
XGL "H4'" "C4'" "C6'" 108.810 3.000
XGL "C3'" "C4'" "C6'" 109.470 3.000
XGL "C4'" "C3'" "H3'" 108.340 3.000
XGL "C4'" "C3'" "C2'" 111.000 3.000
XGL "C4'" "C3'" "O3'" 109.470 3.000
XGL "H3'" "C3'" "C2'" 108.340 3.000
XGL "H3'" "C3'" "O3'" 109.470 3.000
XGL "C2'" "C3'" "O3'" 109.470 3.000
XGL "C3'" "C2'" "H2'" 109.470 3.000
XGL "C3'" "C2'" "H2''" 109.470 3.000
XGL "C3'" "C2'" "C1'" 111.000 3.000
XGL "H2'" "C2'" "H2''" 107.900 3.000
XGL "H2'" "C2'" "C1'" 109.470 3.000
XGL "H2''" "C2'" "C1'" 109.470 3.000
XGL "C2'" "C1'" "H1'" 108.340 3.000
XGL "C2'" "C1'" "C7'" 109.470 3.000
XGL "C2'" "C1'" N9 109.470 3.000
XGL "H1'" "C1'" "C7'" 108.810 3.000
XGL "H1'" "C1'" N9 109.470 3.000
XGL "C7'" "C1'" N9 109.500 3.000
XGL "C1'" "C7'" "H7'" 120.000 3.000
XGL "C1'" "C7'" "C6'" 120.000 3.000
XGL "H7'" "C7'" "C6'" 120.000 3.000
XGL "C7'" "C6'" "H6'" 120.000 3.000
XGL "C7'" "C6'" "C4'" 120.000 3.000
XGL "H6'" "C6'" "C4'" 120.000 3.000
XGL "C1'" N9 C4 126.000 3.000
XGL "C1'" N9 C8 126.000 3.000
XGL C4 N9 C8 108.000 3.000
XGL N9 C4 C5 108.000 3.000
XGL N9 C4 N3 132.000 3.000
XGL C5 C4 N3 120.000 3.000
XGL C4 C5 N7 108.000 3.000
XGL C4 C5 C6 120.000 3.000
XGL N7 C5 C6 132.000 3.000
XGL C5 N7 C8 108.000 3.000
XGL N7 C8 H8 126.000 3.000
XGL N7 C8 N9 108.000 3.000
XGL H8 C8 N9 126.000 3.000
XGL C4 N3 C2 120.000 3.000
XGL N3 C2 N2 120.000 3.000
XGL N3 C2 N1 120.000 3.000
XGL N2 C2 N1 120.000 3.000
XGL C2 N2 HN22 120.000 3.000
XGL C2 N2 HN21 120.000 3.000
XGL HN22 N2 HN21 120.000 3.000
XGL C2 N1 HN1 120.000 3.000
XGL C2 N1 C6 120.000 3.000
XGL HN1 N1 C6 120.000 3.000
XGL N1 C6 O6 120.000 3.000
XGL N1 C6 C5 120.000 3.000
XGL O6 C6 C5 120.000 3.000
XGL "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
XGL var_1 OP3 P "O5'" "C5'" -64.988 20.000 1
XGL var_2 P "O5'" "C5'" "C4'" -179.977 20.000 1
XGL var_3 "O5'" "C5'" "C4'" "C3'" 174.978 20.000 3
XGL var_4 "C5'" "C4'" "C6'" "C7'" -150.000 20.000 1
XGL var_5 "C5'" "C4'" "C3'" "O3'" -60.000 20.000 3
XGL var_6 "C4'" "C3'" "C2'" "C1'" -60.000 20.000 3
XGL var_7 "C3'" "C2'" "C1'" N9 -60.000 20.000 3
XGL var_8 "C2'" "C1'" "C7'" "C6'" -30.000 20.000 1
XGL var_9 "C1'" "C7'" "C6'" "C4'" 0.000 20.000 1
XGL var_10 "C2'" "C1'" N9 C4 -111.912 20.000 1
XGL CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
XGL CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
XGL CONST_3 N9 C4 C5 N7 0.000 0.000 0
XGL CONST_4 C4 C5 N7 C8 0.000 0.000 0
XGL CONST_5 C5 N7 C8 N9 0.000 0.000 0
XGL CONST_6 N9 C4 N3 C2 180.000 0.000 0
XGL CONST_7 C4 N3 C2 N1 0.000 0.000 0
XGL CONST_8 N3 C2 N2 HN21 -0.005 0.000 0
XGL CONST_9 N3 C2 N1 C6 0.000 0.000 0
XGL CONST_10 C2 N1 C6 O6 180.000 0.000 0
XGL CONST_11 N1 C6 C5 C4 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
XGL chir_01 "C4'" "C5'" "C6'" "C3'" positiv
XGL chir_02 "C3'" "C4'" "O3'" "C2'" positiv
XGL chir_03 "C1'" "C7'" "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
XGL plan-1 "C6'" 0.020
XGL plan-1 "C4'" 0.020
XGL plan-1 "C7'" 0.020
XGL plan-1 "H6'" 0.020
XGL plan-1 "H7'" 0.020
XGL plan-2 "C7'" 0.020
XGL plan-2 "C6'" 0.020
XGL plan-2 "C1'" 0.020
XGL plan-2 "H7'" 0.020
XGL plan-2 "H6'" 0.020
XGL plan-3 N9 0.020
XGL plan-3 "C1'" 0.020
XGL plan-3 C8 0.020
XGL plan-3 C4 0.020
XGL plan-3 N7 0.020
XGL plan-3 H8 0.020
XGL plan-3 C5 0.020
XGL plan-3 C6 0.020
XGL plan-3 O6 0.020
XGL plan-3 N1 0.020
XGL plan-3 N3 0.020
XGL plan-3 C2 0.020
XGL plan-3 N2 0.020
XGL plan-3 HN1 0.020
XGL plan-3 HN22 0.020
XGL plan-3 HN21 0.020
XGL plan-4 N2 0.020
XGL plan-4 C2 0.020
XGL plan-4 HN21 0.020
XGL plan-4 HN22 0.020
# ------------------------------------------------------
|
