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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
US1 US1 '. ' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_US1
#
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
US1 O4 O O 0.000 0.000 0.000 0.000
US1 C4 C CR6 0.000 -1.172 0.210 0.256
US1 N3 N NR16 0.000 -2.119 0.011 -0.682
US1 HN3 H H 0.000 -1.848 -0.318 -1.630
US1 C2 C CR6 0.000 -3.415 0.238 -0.396
US1 O2 O O 0.000 -4.259 0.056 -1.253
US1 C5 C CR16 0.000 -1.552 0.664 1.542
US1 H5 H H 0.000 -0.805 0.829 2.309
US1 C6 C CR16 0.000 -2.857 0.889 1.800
US1 H6 H H 0.000 -3.167 1.236 2.778
US1 N1 N NR6 0.000 -3.789 0.675 0.821
US1 "C1'" C CH1 0.000 -5.206 0.918 1.100
US1 "H1'" H H 0.000 -5.339 1.170 2.162
US1 "O4'" O O2 0.000 -5.976 -0.251 0.775
US1 "C2'" C CH2 0.000 -5.727 2.070 0.220
US1 "H2'1" H H 0.000 -4.964 2.434 -0.471
US1 "H2'2" H H 0.000 -6.102 2.903 0.817
US1 "C3'" C CH1 0.000 -6.894 1.440 -0.582
US1 "H3'" H H 0.000 -6.559 1.127 -1.580
US1 S S SH1 0.000 -8.292 2.590 -0.702
US1 HS H H 0.000 -7.914 3.692 -1.347
US1 "C4'" C CH1 0.000 -7.256 0.210 0.289
US1 "H4'" H H 0.000 -7.904 0.505 1.126
US1 "C5'" C CH2 0.000 -7.930 -0.871 -0.559
US1 "H5'1" H H 0.000 -7.233 -1.221 -1.323
US1 "H5'2" H H 0.000 -8.817 -0.454 -1.041
US1 "O5'" O O2 0.000 -8.311 -1.964 0.278
US1 P P P 0.000 -9.010 -3.058 -0.675
US1 O3P O OP -0.666 -10.289 -2.486 -1.245
US1 O1P O OP -0.666 -9.328 -4.299 0.130
US1 O2P O OP -0.666 -8.070 -3.417 -1.805
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
US1 O4 n/a C4 START
US1 C4 O4 C5 .
US1 N3 C4 C2 .
US1 HN3 N3 . .
US1 C2 N3 O2 .
US1 O2 C2 . .
US1 C5 C4 C6 .
US1 H5 C5 . .
US1 C6 C5 N1 .
US1 H6 C6 . .
US1 N1 C6 "C1'" .
US1 "C1'" N1 "C2'" .
US1 "H1'" "C1'" . .
US1 "O4'" "C1'" . .
US1 "C2'" "C1'" "C3'" .
US1 "H2'1" "C2'" . .
US1 "H2'2" "C2'" . .
US1 "C3'" "C2'" "C4'" .
US1 "H3'" "C3'" . .
US1 S "C3'" HS .
US1 HS S . .
US1 "C4'" "C3'" "C5'" .
US1 "H4'" "C4'" . .
US1 "C5'" "C4'" "O5'" .
US1 "H5'1" "C5'" . .
US1 "H5'2" "C5'" . .
US1 "O5'" "C5'" P .
US1 P "O5'" O2P .
US1 O3P P . .
US1 O1P P . .
US1 O2P P . END
US1 "C4'" "O4'" . ADD
US1 N1 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
US1 O3P P deloc 1.510 0.020
US1 O1P P deloc 1.510 0.020
US1 O2P P deloc 1.510 0.020
US1 P "O5'" single 1.610 0.020
US1 "O5'" "C5'" single 1.426 0.020
US1 "C5'" "C4'" single 1.524 0.020
US1 "H5'1" "C5'" single 1.092 0.020
US1 "H5'2" "C5'" single 1.092 0.020
US1 "C4'" "O4'" single 1.426 0.020
US1 "C4'" "C3'" single 1.524 0.020
US1 "H4'" "C4'" single 1.099 0.020
US1 "O4'" "C1'" single 1.426 0.020
US1 "C3'" "C2'" single 1.524 0.020
US1 S "C3'" single 1.790 0.020
US1 "H3'" "C3'" single 1.099 0.020
US1 "C2'" "C1'" single 1.524 0.020
US1 "H2'1" "C2'" single 1.092 0.020
US1 "H2'2" "C2'" single 1.092 0.020
US1 "C1'" N1 single 1.465 0.020
US1 "H1'" "C1'" single 1.099 0.020
US1 N1 C2 single 1.410 0.020
US1 N1 C6 single 1.337 0.020
US1 O2 C2 double 1.250 0.020
US1 C2 N3 single 1.337 0.020
US1 N3 C4 single 1.337 0.020
US1 HN3 N3 single 1.040 0.020
US1 C4 O4 double 1.250 0.020
US1 C5 C4 single 1.390 0.020
US1 C6 C5 double 1.390 0.020
US1 H5 C5 single 1.083 0.020
US1 H6 C6 single 1.083 0.020
US1 HS S single 1.330 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
US1 O4 C4 N3 120.000 3.000
US1 O4 C4 C5 120.000 3.000
US1 N3 C4 C5 120.000 3.000
US1 C4 N3 HN3 120.000 3.000
US1 C4 N3 C2 120.000 3.000
US1 HN3 N3 C2 120.000 3.000
US1 N3 C2 O2 120.000 3.000
US1 N3 C2 N1 120.000 3.000
US1 O2 C2 N1 120.000 3.000
US1 C4 C5 H5 120.000 3.000
US1 C4 C5 C6 120.000 3.000
US1 H5 C5 C6 120.000 3.000
US1 C5 C6 H6 120.000 3.000
US1 C5 C6 N1 120.000 3.000
US1 H6 C6 N1 120.000 3.000
US1 C6 N1 "C1'" 120.000 3.000
US1 C6 N1 C2 120.000 3.000
US1 "C1'" N1 C2 120.000 3.000
US1 N1 "C1'" "H1'" 109.470 3.000
US1 N1 "C1'" "O4'" 109.470 3.000
US1 N1 "C1'" "C2'" 109.470 3.000
US1 "H1'" "C1'" "O4'" 109.470 3.000
US1 "H1'" "C1'" "C2'" 108.340 3.000
US1 "O4'" "C1'" "C2'" 109.470 3.000
US1 "C1'" "O4'" "C4'" 111.800 3.000
US1 "C1'" "C2'" "H2'1" 109.470 3.000
US1 "C1'" "C2'" "H2'2" 109.470 3.000
US1 "C1'" "C2'" "C3'" 111.000 3.000
US1 "H2'1" "C2'" "H2'2" 107.900 3.000
US1 "H2'1" "C2'" "C3'" 109.470 3.000
US1 "H2'2" "C2'" "C3'" 109.470 3.000
US1 "C2'" "C3'" "H3'" 108.340 3.000
US1 "C2'" "C3'" S 109.500 3.000
US1 "C2'" "C3'" "C4'" 111.000 3.000
US1 "H3'" "C3'" S 109.500 3.000
US1 "H3'" "C3'" "C4'" 108.340 3.000
US1 S "C3'" "C4'" 109.500 3.000
US1 "C3'" S HS 109.500 3.000
US1 "C3'" "C4'" "H4'" 108.340 3.000
US1 "C3'" "C4'" "C5'" 111.000 3.000
US1 "C3'" "C4'" "O4'" 109.470 3.000
US1 "H4'" "C4'" "C5'" 108.340 3.000
US1 "H4'" "C4'" "O4'" 109.470 3.000
US1 "C5'" "C4'" "O4'" 109.470 3.000
US1 "C4'" "C5'" "H5'1" 109.470 3.000
US1 "C4'" "C5'" "H5'2" 109.470 3.000
US1 "C4'" "C5'" "O5'" 109.470 3.000
US1 "H5'1" "C5'" "H5'2" 107.900 3.000
US1 "H5'1" "C5'" "O5'" 109.470 3.000
US1 "H5'2" "C5'" "O5'" 109.470 3.000
US1 "C5'" "O5'" P 120.500 3.000
US1 "O5'" P O3P 108.200 3.000
US1 "O5'" P O1P 108.200 3.000
US1 "O5'" P O2P 108.200 3.000
US1 O3P P O1P 119.900 3.000
US1 O3P P O2P 119.900 3.000
US1 O1P P O2P 119.900 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
US1 CONST_1 O4 C4 N3 C2 180.000 0.000 0
US1 CONST_2 C4 N3 C2 O2 180.000 0.000 0
US1 CONST_3 O4 C4 C5 C6 180.000 0.000 0
US1 CONST_4 C4 C5 C6 N1 0.000 0.000 0
US1 CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
US1 CONST_6 C6 N1 C2 N3 0.000 0.000 0
US1 var_1 C6 N1 "C1'" "C2'" 115.629 20.000 1
US1 var_2 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
US1 var_3 N1 "C1'" "C2'" "C3'" 120.000 20.000 3
US1 var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
US1 var_5 "C2'" "C3'" S HS 61.423 20.000 1
US1 var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
US1 var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
US1 var_8 "C3'" "C4'" "C5'" "O5'" -177.209 20.000 3
US1 var_9 "C4'" "C5'" "O5'" P -179.960 20.000 1
US1 var_10 "C5'" "O5'" P O2P 54.978 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
US1 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
US1 chir_02 "C3'" "C4'" "C2'" S positiv
US1 chir_03 "C1'" "O4'" "C2'" N1 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
US1 plan-1 N1 0.020
US1 plan-1 "C1'" 0.020
US1 plan-1 C2 0.020
US1 plan-1 C6 0.020
US1 plan-1 N3 0.020
US1 plan-1 C4 0.020
US1 plan-1 C5 0.020
US1 plan-1 O2 0.020
US1 plan-1 HN3 0.020
US1 plan-1 O4 0.020
US1 plan-1 H5 0.020
US1 plan-1 H6 0.020
# ------------------------------------------------------
|
