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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
GGH GGH '"2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHO' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGH
#
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
GGH O3G O O 0.000 0.000 0.000 0.000
GGH P3 P P 0.000 -0.647 -0.982 0.930
GGH O1G O OH1 0.000 -0.358 -2.537 0.605
GGH HO1G H H 0.000 -0.519 -2.884 -0.284
GGH O2G O OH1 0.000 -2.259 -0.904 1.010
GGH HO2G H H 0.000 -2.786 -0.936 0.199
GGH C3B C CH2 0.000 -0.138 -0.818 2.657
GGH H3B1 H H 0.000 -0.457 0.201 2.886
GGH H3B2 H H 0.000 0.950 -0.847 2.571
GGH P2 P P 0.000 -0.669 -1.928 3.979
GGH O1B O O 0.000 -0.377 -3.377 3.731
GGH O2B O OH1 0.000 0.027 -1.303 5.296
GGH HO2B H H 0.000 -0.081 -1.737 6.155
GGH O3A O O2 0.000 -2.227 -1.555 4.160
GGH P1 P P 0.000 -3.357 -2.135 5.158
GGH O1A O OP -0.500 -3.510 -3.545 4.723
GGH O2A O OP -0.500 -3.044 -1.967 6.598
GGH "O5'" O O2 0.000 -4.724 -1.416 4.674
GGH "C5'" C CH2 0.000 -5.129 -1.506 3.319
GGH "H5'1" H H 0.000 -5.274 -2.554 3.048
GGH "H5'2" H H 0.000 -4.362 -1.068 2.677
GGH "C4'" C CH1 0.000 -6.437 -0.747 3.141
GGH "H4'" H H 0.000 -7.200 -1.160 3.815
GGH "C3'" C CH1 0.000 -6.945 -0.781 1.704
GGH "H3'" H H 0.000 -6.608 -1.682 1.174
GGH "O3'" O OH1 0.000 -8.366 -0.663 1.697
GGH "HO3'" H H 0.000 -8.761 -1.545 1.727
GGH "C2'" C CH2 0.000 -6.359 0.476 1.101
GGH "H2'1" H H 0.000 -6.958 0.880 0.282
GGH "H2'2" H H 0.000 -5.327 0.353 0.768
GGH "C1'" C CH1 0.000 -6.403 1.432 2.284
GGH "H1'" H H 0.000 -7.404 1.882 2.334
GGH "O4'" O O2 0.000 -6.197 0.638 3.466
GGH N9 N NR5 0.000 -5.415 2.504 2.227
GGH C4 C CR56 0.000 -5.586 3.762 1.719
GGH N3 N NRD6 0.000 -6.720 4.249 1.169
GGH C8 C CR15 0.000 -4.118 2.437 2.680
GGH H8 H H 0.000 -3.686 1.556 3.138
GGH N7 N NRD5 0.000 -3.460 3.564 2.494
GGH C5 C CR56 0.000 -4.374 4.382 1.898
GGH C6 C CR6 0.000 -4.212 5.743 1.464
GGH O6 O O 0.000 -3.171 6.376 1.582
GGH N1 N NR16 0.000 -5.399 6.229 0.897
GGH HN1 H H 0.000 -5.396 7.208 0.548
GGH C2 C CR6 0.000 -6.601 5.494 0.763
GGH N2 N NH2 0.000 -7.639 6.170 0.177
GGH HN22 H H 0.000 -8.565 6.138 0.586
GGH HN21 H H 0.000 -7.486 6.706 -0.669
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
GGH O3G n/a P3 START
GGH P3 O3G C3B .
GGH O1G P3 HO1G .
GGH HO1G O1G . .
GGH O2G P3 HO2G .
GGH HO2G O2G . .
GGH C3B P3 P2 .
GGH H3B1 C3B . .
GGH H3B2 C3B . .
GGH P2 C3B O3A .
GGH O1B P2 . .
GGH O2B P2 HO2B .
GGH HO2B O2B . .
GGH O3A P2 P1 .
GGH P1 O3A "O5'" .
GGH O1A P1 . .
GGH O2A P1 . .
GGH "O5'" P1 "C5'" .
GGH "C5'" "O5'" "C4'" .
GGH "H5'1" "C5'" . .
GGH "H5'2" "C5'" . .
GGH "C4'" "C5'" "C3'" .
GGH "H4'" "C4'" . .
GGH "C3'" "C4'" "C2'" .
GGH "H3'" "C3'" . .
GGH "O3'" "C3'" "HO3'" .
GGH "HO3'" "O3'" . .
GGH "C2'" "C3'" "C1'" .
GGH "H2'1" "C2'" . .
GGH "H2'2" "C2'" . .
GGH "C1'" "C2'" N9 .
GGH "H1'" "C1'" . .
GGH "O4'" "C1'" . .
GGH N9 "C1'" C8 .
GGH C4 N9 N3 .
GGH N3 C4 . .
GGH C8 N9 N7 .
GGH H8 C8 . .
GGH N7 C8 C5 .
GGH C5 N7 C6 .
GGH C6 C5 N1 .
GGH O6 C6 . .
GGH N1 C6 C2 .
GGH HN1 N1 . .
GGH C2 N1 N2 .
GGH N2 C2 HN21 .
GGH HN22 N2 . .
GGH HN21 N2 . END
GGH C2 N3 . ADD
GGH C4 C5 . ADD
GGH "C4'" "O4'" . 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
GGH N2 C2 single 1.355 0.020
GGH C2 N1 single 1.337 0.020
GGH C2 N3 double 1.350 0.020
GGH N3 C4 single 1.355 0.020
GGH C4 C5 double 1.490 0.020
GGH C4 N9 single 1.337 0.020
GGH C6 C5 single 1.490 0.020
GGH C5 N7 single 1.350 0.020
GGH N1 C6 single 1.337 0.020
GGH O6 C6 double 1.250 0.020
GGH "O5'" P1 single 1.610 0.020
GGH P1 O3A single 1.610 0.020
GGH O2A P1 deloc 1.510 0.020
GGH O1A P1 deloc 1.510 0.020
GGH O1B P2 double 1.480 0.020
GGH O3A P2 single 1.610 0.020
GGH O2B P2 single 1.610 0.020
GGH P2 C3B single 1.812 0.020
GGH "C5'" "O5'" single 1.426 0.020
GGH HO2B O2B single 0.967 0.020
GGH C3B P3 single 1.812 0.020
GGH H3B1 C3B single 1.092 0.020
GGH H3B2 C3B single 1.092 0.020
GGH P3 O3G double 1.480 0.020
GGH O1G P3 single 1.610 0.020
GGH O2G P3 single 1.610 0.020
GGH HO1G O1G single 0.967 0.020
GGH HO2G O2G single 0.967 0.020
GGH "C4'" "C5'" single 1.524 0.020
GGH "H5'1" "C5'" single 1.092 0.020
GGH "H5'2" "C5'" single 1.092 0.020
GGH "C3'" "C4'" single 1.524 0.020
GGH "C4'" "O4'" single 1.426 0.020
GGH "H4'" "C4'" single 1.099 0.020
GGH "O4'" "C1'" single 1.426 0.020
GGH "C1'" "C2'" single 1.524 0.020
GGH N9 "C1'" single 1.485 0.020
GGH "H1'" "C1'" single 1.099 0.020
GGH C8 N9 single 1.337 0.020
GGH HN21 N2 single 1.010 0.020
GGH HN22 N2 single 1.010 0.020
GGH HN1 N1 single 1.040 0.020
GGH N7 C8 double 1.350 0.020
GGH H8 C8 single 1.083 0.020
GGH "C2'" "C3'" single 1.524 0.020
GGH "H2'1" "C2'" single 1.092 0.020
GGH "H2'2" "C2'" single 1.092 0.020
GGH "O3'" "C3'" single 1.432 0.020
GGH "H3'" "C3'" single 1.099 0.020
GGH "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
GGH O3G P3 O1G 109.500 3.000
GGH O3G P3 O2G 109.500 3.000
GGH O3G P3 C3B 109.500 3.000
GGH O1G P3 O2G 109.500 3.000
GGH O1G P3 C3B 109.500 3.000
GGH O2G P3 C3B 109.500 3.000
GGH P3 O1G HO1G 120.000 3.000
GGH P3 O2G HO2G 120.000 3.000
GGH P3 C3B H3B1 109.500 3.000
GGH P3 C3B H3B2 109.500 3.000
GGH P3 C3B P2 109.500 3.000
GGH H3B1 C3B H3B2 107.900 3.000
GGH H3B1 C3B P2 109.500 3.000
GGH H3B2 C3B P2 109.500 3.000
GGH C3B P2 O1B 109.500 3.000
GGH C3B P2 O2B 109.500 3.000
GGH C3B P2 O3A 109.500 3.000
GGH O1B P2 O2B 109.500 3.000
GGH O1B P2 O3A 109.500 3.000
GGH O2B P2 O3A 109.500 3.000
GGH P2 O2B HO2B 120.000 3.000
GGH P2 O3A P1 120.500 3.000
GGH O3A P1 O1A 108.200 3.000
GGH O3A P1 O2A 108.200 3.000
GGH O3A P1 "O5'" 102.600 3.000
GGH O1A P1 O2A 119.900 3.000
GGH O1A P1 "O5'" 108.200 3.000
GGH O2A P1 "O5'" 108.200 3.000
GGH P1 "O5'" "C5'" 120.500 3.000
GGH "O5'" "C5'" "H5'1" 109.470 3.000
GGH "O5'" "C5'" "H5'2" 109.470 3.000
GGH "O5'" "C5'" "C4'" 109.470 3.000
GGH "H5'1" "C5'" "H5'2" 107.900 3.000
GGH "H5'1" "C5'" "C4'" 109.470 3.000
GGH "H5'2" "C5'" "C4'" 109.470 3.000
GGH "C5'" "C4'" "H4'" 108.340 3.000
GGH "C5'" "C4'" "C3'" 111.000 3.000
GGH "C5'" "C4'" "O4'" 109.470 3.000
GGH "H4'" "C4'" "C3'" 108.340 3.000
GGH "H4'" "C4'" "O4'" 109.470 3.000
GGH "C3'" "C4'" "O4'" 109.470 3.000
GGH "C4'" "C3'" "H3'" 108.340 3.000
GGH "C4'" "C3'" "O3'" 109.470 3.000
GGH "C4'" "C3'" "C2'" 111.000 3.000
GGH "H3'" "C3'" "O3'" 109.470 3.000
GGH "H3'" "C3'" "C2'" 108.340 3.000
GGH "O3'" "C3'" "C2'" 109.470 3.000
GGH "C3'" "O3'" "HO3'" 109.470 3.000
GGH "C3'" "C2'" "H2'1" 109.470 3.000
GGH "C3'" "C2'" "H2'2" 109.470 3.000
GGH "C3'" "C2'" "C1'" 111.000 3.000
GGH "H2'1" "C2'" "H2'2" 107.900 3.000
GGH "H2'1" "C2'" "C1'" 109.470 3.000
GGH "H2'2" "C2'" "C1'" 109.470 3.000
GGH "C2'" "C1'" "H1'" 108.340 3.000
GGH "C2'" "C1'" "O4'" 109.470 3.000
GGH "C2'" "C1'" N9 109.470 3.000
GGH "H1'" "C1'" "O4'" 109.470 3.000
GGH "H1'" "C1'" N9 109.470 3.000
GGH "O4'" "C1'" N9 109.470 3.000
GGH "C1'" "O4'" "C4'" 111.800 3.000
GGH "C1'" N9 C4 126.000 3.000
GGH "C1'" N9 C8 126.000 3.000
GGH C4 N9 C8 108.000 3.000
GGH N9 C4 N3 132.000 3.000
GGH N9 C4 C5 108.000 3.000
GGH N3 C4 C5 120.000 3.000
GGH C4 N3 C2 120.000 3.000
GGH N9 C8 H8 126.000 3.000
GGH N9 C8 N7 108.000 3.000
GGH H8 C8 N7 126.000 3.000
GGH C8 N7 C5 108.000 3.000
GGH N7 C5 C6 132.000 3.000
GGH N7 C5 C4 108.000 3.000
GGH C6 C5 C4 120.000 3.000
GGH C5 C6 O6 120.000 3.000
GGH C5 C6 N1 120.000 3.000
GGH O6 C6 N1 120.000 3.000
GGH C6 N1 HN1 120.000 3.000
GGH C6 N1 C2 120.000 3.000
GGH HN1 N1 C2 120.000 3.000
GGH N1 C2 N2 120.000 3.000
GGH N1 C2 N3 120.000 3.000
GGH N2 C2 N3 120.000 3.000
GGH C2 N2 HN22 120.000 3.000
GGH C2 N2 HN21 120.000 3.000
GGH HN22 N2 HN21 120.000 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
GGH var_1 O3G P3 O1G HO1G -52.377 20.000 1
GGH var_2 O3G P3 O2G HO2G 52.297 20.000 1
GGH var_3 O3G P3 C3B P2 -175.882 20.000 1
GGH var_4 P3 C3B P2 O3A -70.482 20.000 1
GGH var_5 C3B P2 O2B HO2B -178.169 20.000 1
GGH var_6 C3B P2 O3A P1 -179.961 20.000 1
GGH var_7 P2 O3A P1 "O5'" -173.986 20.000 1
GGH var_8 O3A P1 "O5'" "C5'" 54.221 20.000 1
GGH var_9 P1 "O5'" "C5'" "C4'" 179.964 20.000 1
GGH var_10 "O5'" "C5'" "C4'" "C3'" 179.551 20.000 3
GGH var_11 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
GGH var_12 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
GGH var_13 "C4'" "C3'" "O3'" "HO3'" -91.010 20.000 1
GGH var_14 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
GGH var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
GGH var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
GGH var_17 "C2'" "C1'" N9 C8 -86.558 20.000 1
GGH CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
GGH CONST_2 N9 C4 C5 N7 0.000 0.000 0
GGH CONST_3 N9 C4 N3 C2 180.000 0.000 0
GGH CONST_4 "C1'" N9 C8 N7 180.000 0.000 0
GGH CONST_5 N9 C8 N7 C5 0.000 0.000 0
GGH CONST_6 C8 N7 C5 C6 180.000 0.000 0
GGH CONST_7 N7 C5 C6 N1 180.000 0.000 0
GGH CONST_8 C5 C6 N1 C2 0.000 0.000 0
GGH CONST_9 C6 N1 C2 N2 180.000 0.000 0
GGH CONST_10 N1 C2 N3 C4 0.000 0.000 0
GGH CONST_11 N1 C2 N2 HN21 46.367 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
GGH chir_01 "C4'" "C5'" "O4'" "C3'" negativ
GGH chir_02 "C1'" "O4'" N9 "C2'" negativ
GGH chir_03 "C3'" "C4'" "C2'" "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
GGH plan-1 C2 0.020
GGH plan-1 N3 0.020
GGH plan-1 N2 0.020
GGH plan-1 N1 0.020
GGH plan-1 C6 0.020
GGH plan-1 C5 0.020
GGH plan-1 O6 0.020
GGH plan-1 C4 0.020
GGH plan-1 HN1 0.020
GGH plan-1 N9 0.020
GGH plan-1 N7 0.020
GGH plan-1 C8 0.020
GGH plan-1 "C1'" 0.020
GGH plan-1 H8 0.020
GGH plan-1 HN22 0.020
GGH plan-1 HN21 0.020
GGH plan-2 N2 0.020
GGH plan-2 C2 0.020
GGH plan-2 HN21 0.020
GGH plan-2 HN22 0.020
# ------------------------------------------------------
|
