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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
SGP SGP 'GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOAT' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGP
#
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
SGP O6 O O 0.000 0.000 0.000 0.000
SGP C6 C CR6 0.000 -1.027 -0.359 0.549
SGP N1 N NR16 0.000 -0.990 -0.993 1.741
SGP HN1 H H 0.000 -0.075 -1.176 2.201
SGP C2 C CR6 0.000 -2.145 -1.394 2.344
SGP N2 N NH2 0.000 -2.075 -2.040 3.553
SGP HN22 H H 0.000 -1.177 -2.218 3.987
SGP HN21 H H 0.000 -2.922 -2.345 4.019
SGP N3 N NRD6 0.000 -3.322 -1.175 1.804
SGP C4 C CR56 0.000 -3.439 -0.548 0.628
SGP C5 C CR56 0.000 -2.289 -0.117 -0.043
SGP N7 N NRD5 0.000 -2.694 0.477 -1.192
SGP C8 C CR15 0.000 -3.992 0.437 -1.264
SGP H8 H H 0.000 -4.584 0.839 -2.077
SGP N9 N NR5 0.000 -4.497 -0.188 -0.160
SGP "C1'" C CH1 0.000 -5.912 -0.429 0.126
SGP "H1'" H H 0.000 -6.036 -1.351 0.712
SGP "O4'" O O2 0.000 -6.674 -0.500 -1.098
SGP "C2'" C CH1 0.000 -6.531 0.776 0.871
SGP "H2'" H H 0.000 -6.110 1.728 0.519
SGP "O2'" O O2 0.000 -6.357 0.614 2.288
SGP P P P 0.000 -7.853 0.408 2.891
SGP O1P O OH1 0.000 -7.853 -0.725 4.035
SGP HOP1 H H 0.000 -8.688 -1.023 4.421
SGP S1P S S1 0.000 -8.545 2.025 3.506
SGP "C3'" C CH1 0.000 -8.034 0.650 0.513
SGP "H3'" H H 0.000 -8.510 1.628 0.353
SGP "O3'" O O2 0.000 -8.667 -0.103 1.573
SGP "C4'" C CH1 0.000 -8.042 -0.223 -0.758
SGP "H4'" H H 0.000 -8.576 -1.163 -0.561
SGP "C5'" C CH2 0.000 -8.722 0.529 -1.904
SGP "H5'1" H H 0.000 -8.183 1.459 -2.099
SGP "H5'2" H H 0.000 -9.753 0.759 -1.627
SGP "O5'" O OH1 0.000 -8.712 -0.284 -3.079
SGP "HO5'" H H 0.000 -9.142 0.192 -3.803
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
SGP O6 n/a C6 START
SGP C6 O6 N1 .
SGP N1 C6 C2 .
SGP HN1 N1 . .
SGP C2 N1 N3 .
SGP N2 C2 HN21 .
SGP HN22 N2 . .
SGP HN21 N2 . .
SGP N3 C2 C4 .
SGP C4 N3 N9 .
SGP C5 C4 N7 .
SGP N7 C5 C8 .
SGP C8 N7 H8 .
SGP H8 C8 . .
SGP N9 C4 "C1'" .
SGP "C1'" N9 "C2'" .
SGP "H1'" "C1'" . .
SGP "O4'" "C1'" . .
SGP "C2'" "C1'" "C3'" .
SGP "H2'" "C2'" . .
SGP "O2'" "C2'" P .
SGP P "O2'" S1P .
SGP O1P P HOP1 .
SGP HOP1 O1P . .
SGP S1P P . .
SGP "C3'" "C2'" "C4'" .
SGP "H3'" "C3'" . .
SGP "O3'" "C3'" . .
SGP "C4'" "C3'" "C5'" .
SGP "H4'" "C4'" . .
SGP "C5'" "C4'" "O5'" .
SGP "H5'1" "C5'" . .
SGP "H5'2" "C5'" . .
SGP "O5'" "C5'" "HO5'" .
SGP "HO5'" "O5'" . END
SGP P "O3'" . ADD
SGP "C4'" "O4'" . ADD
SGP N9 C8 . ADD
SGP 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
SGP S1P P double 1.950 0.020
SGP O1P P single 1.610 0.020
SGP P "O3'" single 1.610 0.020
SGP P "O2'" single 1.610 0.020
SGP HOP1 O1P single 0.967 0.020
SGP "O5'" "C5'" single 1.432 0.020
SGP "HO5'" "O5'" single 0.967 0.020
SGP "C5'" "C4'" single 1.524 0.020
SGP "H5'1" "C5'" single 1.092 0.020
SGP "H5'2" "C5'" single 1.092 0.020
SGP "C4'" "O4'" single 1.426 0.020
SGP "C4'" "C3'" single 1.524 0.020
SGP "H4'" "C4'" single 1.099 0.020
SGP "O4'" "C1'" single 1.426 0.020
SGP "O3'" "C3'" single 1.426 0.020
SGP "C3'" "C2'" single 1.524 0.020
SGP "H3'" "C3'" single 1.099 0.020
SGP "O2'" "C2'" single 1.426 0.020
SGP "C2'" "C1'" single 1.524 0.020
SGP "H2'" "C2'" single 1.099 0.020
SGP "C1'" N9 single 1.485 0.020
SGP "H1'" "C1'" single 1.099 0.020
SGP N9 C8 single 1.337 0.020
SGP N9 C4 single 1.337 0.020
SGP C8 N7 double 1.350 0.020
SGP H8 C8 single 1.083 0.020
SGP N7 C5 single 1.350 0.020
SGP C5 C6 single 1.490 0.020
SGP C5 C4 double 1.490 0.020
SGP C6 O6 double 1.250 0.020
SGP N1 C6 single 1.337 0.020
SGP C2 N1 single 1.337 0.020
SGP HN1 N1 single 1.040 0.020
SGP N2 C2 single 1.355 0.020
SGP N3 C2 double 1.350 0.020
SGP HN21 N2 single 1.010 0.020
SGP HN22 N2 single 1.010 0.020
SGP 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
SGP O6 C6 N1 120.000 3.000
SGP O6 C6 C5 120.000 3.000
SGP N1 C6 C5 120.000 3.000
SGP C6 N1 HN1 120.000 3.000
SGP C6 N1 C2 120.000 3.000
SGP HN1 N1 C2 120.000 3.000
SGP N1 C2 N2 120.000 3.000
SGP N1 C2 N3 120.000 3.000
SGP N2 C2 N3 120.000 3.000
SGP C2 N2 HN22 120.000 3.000
SGP C2 N2 HN21 120.000 3.000
SGP HN22 N2 HN21 120.000 3.000
SGP C2 N3 C4 120.000 3.000
SGP N3 C4 C5 120.000 3.000
SGP N3 C4 N9 132.000 3.000
SGP C5 C4 N9 108.000 3.000
SGP C4 C5 N7 108.000 3.000
SGP C4 C5 C6 120.000 3.000
SGP N7 C5 C6 132.000 3.000
SGP C5 N7 C8 108.000 3.000
SGP N7 C8 H8 126.000 3.000
SGP N7 C8 N9 108.000 3.000
SGP H8 C8 N9 126.000 3.000
SGP C4 N9 "C1'" 126.000 3.000
SGP C4 N9 C8 108.000 3.000
SGP "C1'" N9 C8 126.000 3.000
SGP N9 "C1'" "H1'" 109.470 3.000
SGP N9 "C1'" "O4'" 109.470 3.000
SGP N9 "C1'" "C2'" 109.470 3.000
SGP "H1'" "C1'" "O4'" 109.470 3.000
SGP "H1'" "C1'" "C2'" 108.340 3.000
SGP "O4'" "C1'" "C2'" 109.470 3.000
SGP "C1'" "O4'" "C4'" 111.800 3.000
SGP "C1'" "C2'" "H2'" 108.340 3.000
SGP "C1'" "C2'" "O2'" 109.470 3.000
SGP "C1'" "C2'" "C3'" 111.000 3.000
SGP "H2'" "C2'" "O2'" 109.470 3.000
SGP "H2'" "C2'" "C3'" 108.340 3.000
SGP "O2'" "C2'" "C3'" 109.470 3.000
SGP "C2'" "O2'" P 120.500 3.000
SGP "O2'" P O1P 109.500 3.000
SGP "O2'" P S1P 109.500 3.000
SGP "O2'" P "O3'" 102.600 3.000
SGP O1P P S1P 109.500 3.000
SGP O1P P "O3'" 109.500 3.000
SGP S1P P "O3'" 109.500 3.000
SGP P O1P HOP1 120.000 3.000
SGP "C2'" "C3'" "H3'" 108.340 3.000
SGP "C2'" "C3'" "O3'" 109.470 3.000
SGP "C2'" "C3'" "C4'" 111.000 3.000
SGP "H3'" "C3'" "O3'" 109.470 3.000
SGP "H3'" "C3'" "C4'" 108.340 3.000
SGP "O3'" "C3'" "C4'" 109.470 3.000
SGP "C3'" "O3'" P 120.500 3.000
SGP "C3'" "C4'" "H4'" 108.340 3.000
SGP "C3'" "C4'" "C5'" 111.000 3.000
SGP "C3'" "C4'" "O4'" 109.470 3.000
SGP "H4'" "C4'" "C5'" 108.340 3.000
SGP "H4'" "C4'" "O4'" 109.470 3.000
SGP "C5'" "C4'" "O4'" 109.470 3.000
SGP "C4'" "C5'" "H5'1" 109.470 3.000
SGP "C4'" "C5'" "H5'2" 109.470 3.000
SGP "C4'" "C5'" "O5'" 109.470 3.000
SGP "H5'1" "C5'" "H5'2" 107.900 3.000
SGP "H5'1" "C5'" "O5'" 109.470 3.000
SGP "H5'2" "C5'" "O5'" 109.470 3.000
SGP "C5'" "O5'" "HO5'" 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
SGP CONST_1 O6 C6 N1 C2 180.000 0.000 0
SGP CONST_2 C6 N1 C2 N3 0.000 0.000 0
SGP CONST_3 N1 C2 N2 HN21 179.805 0.000 0
SGP CONST_4 N1 C2 N3 C4 0.000 0.000 0
SGP CONST_5 C2 N3 C4 N9 180.000 0.000 0
SGP CONST_6 N3 C4 C5 N7 180.000 0.000 0
SGP CONST_7 C4 C5 C6 O6 180.000 0.000 0
SGP CONST_8 C4 C5 N7 C8 0.000 0.000 0
SGP CONST_9 C5 N7 C8 N9 0.000 0.000 0
SGP CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
SGP CONST_11 C4 N9 C8 N7 0.000 0.000 0
SGP var_1 C4 N9 "C1'" "C2'" 92.108 20.000 1
SGP var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
SGP var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
SGP var_4 "C1'" "C2'" "O2'" P -120.000 20.000 1
SGP var_5 "C2'" "O2'" P S1P -90.000 20.000 1
SGP var_6 "O2'" P "O3'" "C3'" -30.000 20.000 1
SGP var_7 "O2'" P O1P HOP1 -173.558 20.000 1
SGP var_8 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
SGP var_9 "C2'" "C3'" "O3'" P 30.000 20.000 1
SGP var_10 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
SGP var_11 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
SGP var_12 "C3'" "C4'" "C5'" "O5'" 179.457 20.000 3
SGP var_13 "C4'" "C5'" "O5'" "HO5'" -179.985 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
SGP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
SGP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
SGP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
SGP chir_04 "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
SGP plan-1 N9 0.020
SGP plan-1 "C1'" 0.020
SGP plan-1 C8 0.020
SGP plan-1 C4 0.020
SGP plan-1 N7 0.020
SGP plan-1 H8 0.020
SGP plan-1 C5 0.020
SGP plan-1 C6 0.020
SGP plan-1 N1 0.020
SGP plan-1 C2 0.020
SGP plan-1 N3 0.020
SGP plan-1 O6 0.020
SGP plan-1 HN1 0.020
SGP plan-1 N2 0.020
SGP plan-1 HN22 0.020
SGP plan-1 HN21 0.020
SGP plan-2 N2 0.020
SGP plan-2 C2 0.020
SGP plan-2 HN21 0.020
SGP plan-2 HN22 0.020
# ------------------------------------------------------
|
