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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
GS GS 'GUANOSINE-5'-THIO-MONOPHOSPHATE ' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GS
#
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
GS O6 O O 0.000 0.000 0.000 0.000
GS C6 C CR6 0.000 -0.779 -0.344 0.872
GS N1 N NR16 0.000 -0.342 -0.990 1.975
GS HN1 H H 0.000 0.671 -1.195 2.088
GS C2 C CR6 0.000 -1.223 -1.375 2.941
GS N2 N NH2 0.000 -0.751 -2.034 4.047
GS HN22 H H 0.000 0.238 -2.234 4.141
GS HN21 H H 0.000 -1.388 -2.326 4.779
GS N3 N NRD6 0.000 -2.510 -1.128 2.845
GS C4 C CR56 0.000 -3.015 -0.488 1.785
GS C5 C CR56 0.000 -2.163 -0.072 0.756
GS N7 N NRD5 0.000 -2.929 0.541 -0.179
GS C8 C CR15 0.000 -4.172 0.526 0.207
GS H8 H H 0.000 -5.001 0.947 -0.348
GS N9 N NR5 0.000 -4.274 -0.101 1.415
GS "C1'" C CH1 0.000 -5.506 -0.317 2.175
GS "H1'" H H 0.000 -5.425 -1.244 2.761
GS "O4'" O O2 0.000 -6.626 -0.402 1.279
GS "C2'" C CH2 0.000 -5.758 0.876 3.116
GS "H2'" H H 0.000 -5.010 1.661 2.991
GS "H2''" H H 0.000 -5.792 0.571 4.164
GS "C3'" C CH1 0.000 -7.146 1.411 2.688
GS "H3'" H H 0.000 -7.042 2.261 1.999
GS "O3'" O OH1 0.000 -7.928 1.771 3.828
GS "HO3'" H H 0.000 -7.481 2.477 4.315
GS "C4'" C CH1 0.000 -7.756 0.185 1.961
GS "H4'" H H 0.000 -8.178 -0.523 2.688
GS "C5'" C CH2 0.000 -8.825 0.628 0.961
GS "H5'" H H 0.000 -8.375 1.292 0.219
GS "H5''" H H 0.000 -9.619 1.159 1.489
GS "O5'" O O2 0.000 -9.370 -0.519 0.307
GS P P P 0.000 -10.482 0.019 -0.725
GS OP1 O O 0.000 -11.534 0.749 0.017
GS OP3 O OH1 0.000 -11.142 -1.229 -1.501
GS HOP3 H H 0.000 -11.832 -1.078 -2.161
GS S2P S SH1 0.000 -9.573 1.321 -2.128
GS HSP2 H H 0.000 -8.624 0.670 -2.802
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
GS O6 n/a C6 START
GS C6 O6 N1 .
GS N1 C6 C2 .
GS HN1 N1 . .
GS C2 N1 N3 .
GS N2 C2 HN21 .
GS HN22 N2 . .
GS HN21 N2 . .
GS N3 C2 C4 .
GS C4 N3 N9 .
GS C5 C4 N7 .
GS N7 C5 C8 .
GS C8 N7 H8 .
GS H8 C8 . .
GS N9 C4 "C1'" .
GS "C1'" N9 "C2'" .
GS "H1'" "C1'" . .
GS "O4'" "C1'" . .
GS "C2'" "C1'" "C3'" .
GS "H2'" "C2'" . .
GS "H2''" "C2'" . .
GS "C3'" "C2'" "C4'" .
GS "H3'" "C3'" . .
GS "O3'" "C3'" "HO3'" .
GS "HO3'" "O3'" . .
GS "C4'" "C3'" "C5'" .
GS "H4'" "C4'" . .
GS "C5'" "C4'" "O5'" .
GS "H5'" "C5'" . .
GS "H5''" "C5'" . .
GS "O5'" "C5'" P .
GS P "O5'" S2P .
GS OP1 P . .
GS OP3 P HOP3 .
GS HOP3 OP3 . .
GS S2P P HSP2 .
GS HSP2 S2P . END
GS "C4'" "O4'" . ADD
GS N9 C8 . ADD
GS 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
GS OP1 P double 1.480 0.020
GS S2P P single 2.075 0.020
GS OP3 P single 1.610 0.020
GS P "O5'" single 1.610 0.020
GS HSP2 S2P single 1.330 0.020
GS HOP3 OP3 single 0.967 0.020
GS "O5'" "C5'" single 1.426 0.020
GS "C5'" "C4'" single 1.524 0.020
GS "H5'" "C5'" single 1.092 0.020
GS "H5''" "C5'" single 1.092 0.020
GS "C4'" "O4'" single 1.426 0.020
GS "C4'" "C3'" single 1.524 0.020
GS "H4'" "C4'" single 1.099 0.020
GS "O4'" "C1'" single 1.426 0.020
GS "O3'" "C3'" single 1.432 0.020
GS "C3'" "C2'" single 1.524 0.020
GS "H3'" "C3'" single 1.099 0.020
GS "HO3'" "O3'" single 0.967 0.020
GS "C2'" "C1'" single 1.524 0.020
GS "H2'" "C2'" single 1.092 0.020
GS "H2''" "C2'" single 1.092 0.020
GS "C1'" N9 single 1.485 0.020
GS "H1'" "C1'" single 1.099 0.020
GS N9 C8 single 1.337 0.020
GS N9 C4 single 1.337 0.020
GS C8 N7 double 1.350 0.020
GS H8 C8 single 1.083 0.020
GS N7 C5 single 1.350 0.020
GS C5 C6 single 1.490 0.020
GS C5 C4 double 1.490 0.020
GS C6 O6 double 1.250 0.020
GS N1 C6 single 1.337 0.020
GS C2 N1 single 1.337 0.020
GS HN1 N1 single 1.040 0.020
GS N2 C2 single 1.355 0.020
GS N3 C2 double 1.350 0.020
GS HN21 N2 single 1.010 0.020
GS HN22 N2 single 1.010 0.020
GS 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
GS O6 C6 N1 120.000 3.000
GS O6 C6 C5 120.000 3.000
GS N1 C6 C5 120.000 3.000
GS C6 N1 HN1 120.000 3.000
GS C6 N1 C2 120.000 3.000
GS HN1 N1 C2 120.000 3.000
GS N1 C2 N2 120.000 3.000
GS N1 C2 N3 120.000 3.000
GS N2 C2 N3 120.000 3.000
GS C2 N2 HN22 120.000 3.000
GS C2 N2 HN21 120.000 3.000
GS HN22 N2 HN21 120.000 3.000
GS C2 N3 C4 120.000 3.000
GS N3 C4 C5 120.000 3.000
GS N3 C4 N9 132.000 3.000
GS C5 C4 N9 108.000 3.000
GS C4 C5 N7 108.000 3.000
GS C4 C5 C6 120.000 3.000
GS N7 C5 C6 132.000 3.000
GS C5 N7 C8 108.000 3.000
GS N7 C8 H8 126.000 3.000
GS N7 C8 N9 108.000 3.000
GS H8 C8 N9 126.000 3.000
GS C4 N9 "C1'" 126.000 3.000
GS C4 N9 C8 108.000 3.000
GS "C1'" N9 C8 126.000 3.000
GS N9 "C1'" "H1'" 109.470 3.000
GS N9 "C1'" "O4'" 109.470 3.000
GS N9 "C1'" "C2'" 109.470 3.000
GS "H1'" "C1'" "O4'" 109.470 3.000
GS "H1'" "C1'" "C2'" 108.340 3.000
GS "O4'" "C1'" "C2'" 109.470 3.000
GS "C1'" "O4'" "C4'" 111.800 3.000
GS "C1'" "C2'" "H2'" 109.470 3.000
GS "C1'" "C2'" "H2''" 109.470 3.000
GS "C1'" "C2'" "C3'" 111.000 3.000
GS "H2'" "C2'" "H2''" 107.900 3.000
GS "H2'" "C2'" "C3'" 109.470 3.000
GS "H2''" "C2'" "C3'" 109.470 3.000
GS "C2'" "C3'" "H3'" 108.340 3.000
GS "C2'" "C3'" "O3'" 109.470 3.000
GS "C2'" "C3'" "C4'" 111.000 3.000
GS "H3'" "C3'" "O3'" 109.470 3.000
GS "H3'" "C3'" "C4'" 108.340 3.000
GS "O3'" "C3'" "C4'" 109.470 3.000
GS "C3'" "O3'" "HO3'" 109.470 3.000
GS "C3'" "C4'" "H4'" 108.340 3.000
GS "C3'" "C4'" "C5'" 111.000 3.000
GS "C3'" "C4'" "O4'" 109.470 3.000
GS "H4'" "C4'" "C5'" 108.340 3.000
GS "H4'" "C4'" "O4'" 109.470 3.000
GS "C5'" "C4'" "O4'" 109.470 3.000
GS "C4'" "C5'" "H5'" 109.470 3.000
GS "C4'" "C5'" "H5''" 109.470 3.000
GS "C4'" "C5'" "O5'" 109.470 3.000
GS "H5'" "C5'" "H5''" 107.900 3.000
GS "H5'" "C5'" "O5'" 109.470 3.000
GS "H5''" "C5'" "O5'" 109.470 3.000
GS "C5'" "O5'" P 120.500 3.000
GS "O5'" P OP1 109.500 3.000
GS "O5'" P OP3 109.500 3.000
GS "O5'" P S2P 109.500 3.000
GS OP1 P OP3 109.500 3.000
GS OP1 P S2P 109.500 3.000
GS OP3 P S2P 109.500 3.000
GS P OP3 HOP3 120.000 3.000
GS P S2P HSP2 109.500 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
GS CONST_1 O6 C6 N1 C2 180.000 0.000 0
GS CONST_2 C6 N1 C2 N3 0.000 0.000 0
GS CONST_3 N1 C2 N2 HN21 179.753 0.000 0
GS CONST_4 N1 C2 N3 C4 0.000 0.000 0
GS CONST_5 C2 N3 C4 N9 180.000 0.000 0
GS CONST_6 N3 C4 C5 N7 180.000 0.000 0
GS CONST_7 C4 C5 C6 O6 180.000 0.000 0
GS CONST_8 C4 C5 N7 C8 0.000 0.000 0
GS CONST_9 C5 N7 C8 N9 0.000 0.000 0
GS CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
GS CONST_11 C4 N9 C8 N7 0.000 0.000 0
GS var_1 C4 N9 "C1'" "C2'" 90.226 20.000 1
GS var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
GS var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
GS var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
GS var_5 "C2'" "C3'" "O3'" "HO3'" 61.445 20.000 1
GS var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
GS var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
GS var_8 "C3'" "C4'" "C5'" "O5'" -179.978 20.000 3
GS var_9 "C4'" "C5'" "O5'" P 179.976 20.000 1
GS var_10 "C5'" "O5'" P S2P 60.040 20.000 1
GS var_11 "O5'" P OP3 HOP3 -179.975 20.000 1
GS var_12 "O5'" P S2P HSP2 59.976 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
GS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
GS chir_02 "C3'" "C4'" "O3'" "C2'" negativ
GS 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
GS plan-1 N9 0.020
GS plan-1 "C1'" 0.020
GS plan-1 C8 0.020
GS plan-1 C4 0.020
GS plan-1 N7 0.020
GS plan-1 H8 0.020
GS plan-1 C5 0.020
GS plan-1 C6 0.020
GS plan-1 N1 0.020
GS plan-1 C2 0.020
GS plan-1 N3 0.020
GS plan-1 O6 0.020
GS plan-1 HN1 0.020
GS plan-1 N2 0.020
GS plan-1 HN22 0.020
GS plan-1 HN21 0.020
GS plan-2 N2 0.020
GS plan-2 C2 0.020
GS plan-2 HN21 0.020
GS plan-2 HN22 0.020
# ------------------------------------------------------
|
