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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
USQ USQ 'SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSP' non-polymer 61 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_USQ
#
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
USQ O3S O OS 0.000 0.000 0.000 0.000
USQ S S ST 0.000 0.840 0.933 0.665
USQ O1S O OS 0.000 0.397 1.677 1.792
USQ O2S O OH1 0.000 1.930 0.047 1.252
USQ HXT H H 0.000 1.684 -0.595 1.909
USQ "C6'" C CH2 0.000 1.745 1.976 -0.511
USQ "H6'1" H H 0.000 2.223 1.345 -1.264
USQ "H6'2" H H 0.000 2.508 2.547 0.021
USQ "C5'" C CH1 0.000 0.770 2.937 -1.194
USQ "H5'" H H 0.000 -0.046 2.363 -1.656
USQ "C4'" C CH1 0.000 1.509 3.730 -2.275
USQ "H4'" H H 0.000 2.310 4.323 -1.812
USQ "O4'" O OH1 0.000 2.072 2.828 -3.231
USQ "HO4'" H H 0.000 2.532 3.332 -3.916
USQ "C3'" C CH1 0.000 0.517 4.666 -2.975
USQ "H3'" H H 0.000 -0.224 4.072 -3.529
USQ "O3'" O OH1 0.000 1.220 5.520 -3.880
USQ HO3A H H 0.000 0.593 6.112 -4.316
USQ "C2'" C CH1 0.000 -0.193 5.515 -1.914
USQ "H2'" H H 0.000 0.533 6.188 -1.437
USQ "O2'" O OH1 0.000 -1.228 6.287 -2.525
USQ HO2A H H 0.000 -1.676 6.816 -1.851
USQ "O5'" O O2 0.000 0.229 3.832 -0.224
USQ "C1'" C CH1 0.000 -0.801 4.587 -0.859
USQ "H1'" H H 0.000 -1.330 5.187 -0.106
USQ O3B O O2 0.000 -1.723 3.696 -1.490
USQ PB P P 0.000 -2.858 3.354 -0.402
USQ O1B O OP -0.500 -2.222 2.825 0.829
USQ O2B O OP -0.500 -3.618 4.586 -0.076
USQ O3A O O2 0.000 -3.863 2.249 -1.004
USQ PA P P 0.000 -4.710 1.666 0.236
USQ O1A O OP -0.500 -5.168 2.786 1.093
USQ O2A O OP -0.500 -3.855 0.752 1.032
USQ O5D O O2 0.000 -5.987 0.857 -0.320
USQ C5D C CH2 0.000 -6.757 0.468 0.819
USQ "H5'1" H H 0.000 -7.069 1.359 1.368
USQ "H5'2" H H 0.000 -6.149 -0.164 1.469
USQ C4D C CH1 0.000 -7.992 -0.308 0.359
USQ H4D H H 0.000 -8.554 0.286 -0.375
USQ C3D C CH1 0.000 -8.889 -0.631 1.569
USQ H3D H H 0.000 -8.421 -0.278 2.499
USQ O3D O OH1 0.000 -10.184 -0.048 1.410
USQ "HO3'" H H 0.000 -10.749 -0.312 2.150
USQ C2D C CH1 0.000 -8.986 -2.179 1.564
USQ H2D H H 0.000 -8.261 -2.620 2.263
USQ O2D O OH1 0.000 -10.315 -2.607 1.870
USQ "HO2'" H H 0.000 -10.521 -2.383 2.788
USQ O4D O O2 0.000 -7.593 -1.559 -0.227
USQ C1D C CH1 0.000 -8.619 -2.522 0.098
USQ H1D H H 0.000 -9.491 -2.394 -0.559
USQ N1 N NR6 0.000 -8.094 -3.887 0.000
USQ C6 C CR16 0.000 -8.743 -4.807 -0.779
USQ H6 H H 0.000 -9.639 -4.528 -1.319
USQ C5 C CR16 0.000 -8.259 -6.065 -0.869
USQ H5 H H 0.000 -8.761 -6.803 -1.481
USQ C4 C CR6 0.000 -7.085 -6.404 -0.154
USQ O4 O O 0.000 -6.630 -7.532 -0.221
USQ N3 N NR16 0.000 -6.476 -5.468 0.602
USQ HN3 H H 0.000 -5.616 -5.711 1.134
USQ C2 C CR6 0.000 -6.977 -4.221 0.670
USQ O2 O O 0.000 -6.417 -3.387 1.356
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
USQ O3S n/a S START
USQ S O3S "C6'" .
USQ O1S S . .
USQ O2S S HXT .
USQ HXT O2S . .
USQ "C6'" S "C5'" .
USQ "H6'1" "C6'" . .
USQ "H6'2" "C6'" . .
USQ "C5'" "C6'" "O5'" .
USQ "H5'" "C5'" . .
USQ "C4'" "C5'" "C3'" .
USQ "H4'" "C4'" . .
USQ "O4'" "C4'" "HO4'" .
USQ "HO4'" "O4'" . .
USQ "C3'" "C4'" "C2'" .
USQ "H3'" "C3'" . .
USQ "O3'" "C3'" HO3A .
USQ HO3A "O3'" . .
USQ "C2'" "C3'" "O2'" .
USQ "H2'" "C2'" . .
USQ "O2'" "C2'" HO2A .
USQ HO2A "O2'" . .
USQ "O5'" "C5'" "C1'" .
USQ "C1'" "O5'" O3B .
USQ "H1'" "C1'" . .
USQ O3B "C1'" PB .
USQ PB O3B O3A .
USQ O1B PB . .
USQ O2B PB . .
USQ O3A PB PA .
USQ PA O3A O5D .
USQ O1A PA . .
USQ O2A PA . .
USQ O5D PA C5D .
USQ C5D O5D C4D .
USQ "H5'1" C5D . .
USQ "H5'2" C5D . .
USQ C4D C5D O4D .
USQ H4D C4D . .
USQ C3D C4D C2D .
USQ H3D C3D . .
USQ O3D C3D "HO3'" .
USQ "HO3'" O3D . .
USQ C2D C3D O2D .
USQ H2D C2D . .
USQ O2D C2D "HO2'" .
USQ "HO2'" O2D . .
USQ O4D C4D C1D .
USQ C1D O4D N1 .
USQ H1D C1D . .
USQ N1 C1D C6 .
USQ C6 N1 C5 .
USQ H6 C6 . .
USQ C5 C6 C4 .
USQ H5 C5 . .
USQ C4 C5 N3 .
USQ O4 C4 . .
USQ N3 C4 C2 .
USQ HN3 N3 . .
USQ C2 N3 O2 .
USQ O2 C2 . END
USQ N1 C2 . ADD
USQ C1D C2D . ADD
USQ "C1'" "C2'" . 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
USQ N1 C2 single 1.410 0.020
USQ C6 N1 single 1.337 0.020
USQ N1 C1D single 1.465 0.020
USQ C2 N3 single 1.337 0.020
USQ O2 C2 double 1.250 0.020
USQ N3 C4 single 1.337 0.020
USQ HN3 N3 single 1.040 0.020
USQ C4 C5 single 1.390 0.020
USQ O4 C4 double 1.250 0.020
USQ C5 C6 double 1.390 0.020
USQ H5 C5 single 1.083 0.020
USQ H6 C6 single 1.083 0.020
USQ C1D C2D single 1.524 0.020
USQ C1D O4D single 1.426 0.020
USQ H1D C1D single 1.099 0.020
USQ O2D C2D single 1.432 0.020
USQ C2D C3D single 1.524 0.020
USQ H2D C2D single 1.099 0.020
USQ "HO2'" O2D single 0.967 0.020
USQ C3D C4D single 1.524 0.020
USQ O3D C3D single 1.432 0.020
USQ H3D C3D single 1.099 0.020
USQ O4D C4D single 1.426 0.020
USQ C4D C5D single 1.524 0.020
USQ H4D C4D single 1.099 0.020
USQ "HO3'" O3D single 0.967 0.020
USQ C5D O5D single 1.426 0.020
USQ "H5'1" C5D single 1.092 0.020
USQ "H5'2" C5D single 1.092 0.020
USQ O5D PA single 1.610 0.020
USQ O1A PA deloc 1.510 0.020
USQ O2A PA deloc 1.510 0.020
USQ PA O3A single 1.610 0.020
USQ O3A PB single 1.610 0.020
USQ O1B PB deloc 1.510 0.020
USQ O2B PB deloc 1.510 0.020
USQ PB O3B single 1.610 0.020
USQ O3B "C1'" single 1.426 0.020
USQ "C1'" "C2'" single 1.524 0.020
USQ "C1'" "O5'" single 1.426 0.020
USQ "H1'" "C1'" single 1.099 0.020
USQ "C2'" "C3'" single 1.524 0.020
USQ "O2'" "C2'" single 1.432 0.020
USQ "H2'" "C2'" single 1.099 0.020
USQ "C3'" "C4'" single 1.524 0.020
USQ "O3'" "C3'" single 1.432 0.020
USQ "H3'" "C3'" single 1.099 0.020
USQ "C4'" "C5'" single 1.524 0.020
USQ "O4'" "C4'" single 1.432 0.020
USQ "H4'" "C4'" single 1.099 0.020
USQ "C5'" "C6'" single 1.524 0.020
USQ "O5'" "C5'" single 1.426 0.020
USQ "H5'" "C5'" single 1.099 0.020
USQ "C6'" S single 1.662 0.020
USQ "H6'1" "C6'" single 1.092 0.020
USQ "H6'2" "C6'" single 1.092 0.020
USQ HO2A "O2'" single 0.967 0.020
USQ HO3A "O3'" single 0.967 0.020
USQ "HO4'" "O4'" single 0.967 0.020
USQ O1S S double 1.436 0.020
USQ O2S S single 1.635 0.020
USQ S O3S double 1.436 0.020
USQ HXT O2S 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
USQ O3S S O1S 109.500 3.000
USQ O3S S O2S 109.500 3.000
USQ O3S S "C6'" 109.500 3.000
USQ O1S S O2S 109.500 3.000
USQ O1S S "C6'" 109.500 3.000
USQ O2S S "C6'" 109.500 3.000
USQ S O2S HXT 120.000 3.000
USQ S "C6'" "H6'1" 109.500 3.000
USQ S "C6'" "H6'2" 109.500 3.000
USQ S "C6'" "C5'" 109.500 3.000
USQ "H6'1" "C6'" "H6'2" 107.900 3.000
USQ "H6'1" "C6'" "C5'" 109.470 3.000
USQ "H6'2" "C6'" "C5'" 109.470 3.000
USQ "C6'" "C5'" "H5'" 108.340 3.000
USQ "C6'" "C5'" "C4'" 111.000 3.000
USQ "C6'" "C5'" "O5'" 109.470 3.000
USQ "H5'" "C5'" "C4'" 108.340 3.000
USQ "H5'" "C5'" "O5'" 109.470 3.000
USQ "C4'" "C5'" "O5'" 109.470 3.000
USQ "C5'" "C4'" "H4'" 108.340 3.000
USQ "C5'" "C4'" "O4'" 109.470 3.000
USQ "C5'" "C4'" "C3'" 111.000 3.000
USQ "H4'" "C4'" "O4'" 109.470 3.000
USQ "H4'" "C4'" "C3'" 108.340 3.000
USQ "O4'" "C4'" "C3'" 109.470 3.000
USQ "C4'" "O4'" "HO4'" 109.470 3.000
USQ "C4'" "C3'" "H3'" 108.340 3.000
USQ "C4'" "C3'" "O3'" 109.470 3.000
USQ "C4'" "C3'" "C2'" 111.000 3.000
USQ "H3'" "C3'" "O3'" 109.470 3.000
USQ "H3'" "C3'" "C2'" 108.340 3.000
USQ "O3'" "C3'" "C2'" 109.470 3.000
USQ "C3'" "O3'" HO3A 109.470 3.000
USQ "C3'" "C2'" "H2'" 108.340 3.000
USQ "C3'" "C2'" "O2'" 109.470 3.000
USQ "C3'" "C2'" "C1'" 111.000 3.000
USQ "H2'" "C2'" "O2'" 109.470 3.000
USQ "H2'" "C2'" "C1'" 108.340 3.000
USQ "O2'" "C2'" "C1'" 109.470 3.000
USQ "C2'" "O2'" HO2A 109.470 3.000
USQ "C5'" "O5'" "C1'" 111.800 3.000
USQ "O5'" "C1'" "H1'" 109.470 3.000
USQ "O5'" "C1'" O3B 109.470 3.000
USQ "O5'" "C1'" "C2'" 109.470 3.000
USQ "H1'" "C1'" O3B 109.470 3.000
USQ "H1'" "C1'" "C2'" 108.340 3.000
USQ O3B "C1'" "C2'" 109.470 3.000
USQ "C1'" O3B PB 120.500 3.000
USQ O3B PB O1B 108.200 3.000
USQ O3B PB O2B 108.200 3.000
USQ O3B PB O3A 102.600 3.000
USQ O1B PB O2B 119.900 3.000
USQ O1B PB O3A 108.200 3.000
USQ O2B PB O3A 108.200 3.000
USQ PB O3A PA 120.500 3.000
USQ O3A PA O1A 108.200 3.000
USQ O3A PA O2A 108.200 3.000
USQ O3A PA O5D 102.600 3.000
USQ O1A PA O2A 119.900 3.000
USQ O1A PA O5D 108.200 3.000
USQ O2A PA O5D 108.200 3.000
USQ PA O5D C5D 120.500 3.000
USQ O5D C5D "H5'1" 109.470 3.000
USQ O5D C5D "H5'2" 109.470 3.000
USQ O5D C5D C4D 109.470 3.000
USQ "H5'1" C5D "H5'2" 107.900 3.000
USQ "H5'1" C5D C4D 109.470 3.000
USQ "H5'2" C5D C4D 109.470 3.000
USQ C5D C4D H4D 108.340 3.000
USQ C5D C4D C3D 111.000 3.000
USQ C5D C4D O4D 109.470 3.000
USQ H4D C4D C3D 108.340 3.000
USQ H4D C4D O4D 109.470 3.000
USQ C3D C4D O4D 109.470 3.000
USQ C4D C3D H3D 108.340 3.000
USQ C4D C3D O3D 109.470 3.000
USQ C4D C3D C2D 111.000 3.000
USQ H3D C3D O3D 109.470 3.000
USQ H3D C3D C2D 108.340 3.000
USQ O3D C3D C2D 109.470 3.000
USQ C3D O3D "HO3'" 109.470 3.000
USQ C3D C2D H2D 108.340 3.000
USQ C3D C2D O2D 109.470 3.000
USQ C3D C2D C1D 111.000 3.000
USQ H2D C2D O2D 109.470 3.000
USQ H2D C2D C1D 108.340 3.000
USQ O2D C2D C1D 109.470 3.000
USQ C2D O2D "HO2'" 109.470 3.000
USQ C4D O4D C1D 111.800 3.000
USQ O4D C1D H1D 109.470 3.000
USQ O4D C1D N1 109.470 3.000
USQ O4D C1D C2D 109.470 3.000
USQ H1D C1D N1 109.470 3.000
USQ H1D C1D C2D 108.340 3.000
USQ N1 C1D C2D 109.470 3.000
USQ C1D N1 C6 120.000 3.000
USQ C1D N1 C2 120.000 3.000
USQ C6 N1 C2 120.000 3.000
USQ N1 C6 H6 120.000 3.000
USQ N1 C6 C5 120.000 3.000
USQ H6 C6 C5 120.000 3.000
USQ C6 C5 H5 120.000 3.000
USQ C6 C5 C4 120.000 3.000
USQ H5 C5 C4 120.000 3.000
USQ C5 C4 O4 120.000 3.000
USQ C5 C4 N3 120.000 3.000
USQ O4 C4 N3 120.000 3.000
USQ C4 N3 HN3 120.000 3.000
USQ C4 N3 C2 120.000 3.000
USQ HN3 N3 C2 120.000 3.000
USQ N3 C2 O2 120.000 3.000
USQ N3 C2 N1 120.000 3.000
USQ O2 C2 N1 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
USQ var_1 O3S S O2S HXT -63.846 20.000 1
USQ var_2 O3S S "C6'" "C5'" 70.289 20.000 1
USQ var_3 S "C6'" "C5'" "O5'" 64.697 20.000 3
USQ var_4 "C6'" "C5'" "C4'" "C3'" 180.000 20.000 3
USQ var_5 "C5'" "C4'" "O4'" "HO4'" 179.578 20.000 1
USQ var_6 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
USQ var_7 "C4'" "C3'" "O3'" HO3A -179.655 20.000 1
USQ var_8 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
USQ var_9 "C3'" "C2'" "O2'" HO2A 179.628 20.000 1
USQ var_10 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
USQ var_11 "C5'" "O5'" "C1'" O3B 60.000 20.000 1
USQ var_12 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
USQ var_13 "O5'" "C1'" O3B PB 89.980 20.000 1
USQ var_14 "C1'" O3B PB O3A -174.991 20.000 1
USQ var_15 O3B PB O3A PA 165.037 20.000 1
USQ var_16 PB O3A PA O5D 165.023 20.000 1
USQ var_17 O3A PA O5D C5D -175.007 20.000 1
USQ var_18 PA O5D C5D C4D 179.993 20.000 1
USQ var_19 O5D C5D C4D O4D 66.656 20.000 3
USQ var_20 C5D C4D C3D C2D -120.000 20.000 3
USQ var_21 C4D C3D O3D "HO3'" 176.160 20.000 1
USQ var_22 C4D C3D C2D O2D -150.000 20.000 3
USQ var_23 C3D C2D O2D "HO2'" -67.361 20.000 1
USQ var_24 C5D C4D O4D C1D 150.000 20.000 1
USQ var_25 C4D O4D C1D N1 -150.000 20.000 1
USQ var_26 O4D C1D C2D C3D 30.000 20.000 3
USQ var_27 O4D C1D N1 C6 -126.407 20.000 1
USQ CONST_1 C1D N1 C2 N3 180.000 0.000 0
USQ CONST_2 C1D N1 C6 C5 180.000 0.000 0
USQ CONST_3 N1 C6 C5 C4 0.000 0.000 0
USQ CONST_4 C6 C5 C4 N3 0.000 0.000 0
USQ CONST_5 C5 C4 N3 C2 0.000 0.000 0
USQ CONST_6 C4 N3 C2 O2 180.000 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
USQ chir_01 C1D N1 C2D O4D negativ
USQ chir_02 C2D C1D O2D C3D positiv
USQ chir_03 C3D C2D C4D O3D negativ
USQ chir_04 C4D C3D O4D C5D positiv
USQ chir_05 "C1'" O3B "C2'" "O5'" positiv
USQ chir_06 "C2'" "C1'" "C3'" "O2'" negativ
USQ chir_07 "C3'" "C2'" "C4'" "O3'" positiv
USQ chir_08 "C4'" "C3'" "C5'" "O4'" negativ
USQ chir_09 "C5'" "C4'" "C6'" "O5'" negativ
USQ chir_10 S "C6'" O1S O2S 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
USQ plan-1 N1 0.020
USQ plan-1 C2 0.020
USQ plan-1 C6 0.020
USQ plan-1 C1D 0.020
USQ plan-1 N3 0.020
USQ plan-1 C4 0.020
USQ plan-1 C5 0.020
USQ plan-1 O2 0.020
USQ plan-1 HN3 0.020
USQ plan-1 O4 0.020
USQ plan-1 H5 0.020
USQ plan-1 H6 0.020
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