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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
U2S U2S '1-(5-deoxy-5-morpholin-4-yl-alpha-L-' non-polymer 41 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U2S
#
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
U2S O2 O O 0.000 0.000 0.000 0.000
U2S C2 C CR6 0.000 -0.547 0.438 -0.993
U2S N3 N NR16 0.000 0.154 1.198 -1.857
U2S HN3 H H 0.000 1.156 1.405 -1.670
U2S C4 C CR6 0.000 -0.439 1.691 -2.963
U2S O4 O O 0.000 0.195 2.373 -3.747
U2S N1 N NR6 0.000 -1.844 0.158 -1.214
U2S C6 C CR16 0.000 -2.482 0.640 -2.325
U2S H6 H H 0.000 -3.527 0.409 -2.495
U2S C5 C CR16 0.000 -1.804 1.403 -3.207
U2S H5 H H 0.000 -2.297 1.790 -4.091
U2S "C1'" C CH1 0.000 -2.581 -0.670 -0.256
U2S "H1'" H H 0.000 -3.642 -0.715 -0.540
U2S "O4'" O O2 0.000 -2.451 -0.123 1.061
U2S "C2'" C CH1 0.000 -1.984 -2.095 -0.229
U2S "H2'" H H 0.000 -0.946 -2.091 -0.588
U2S "O2'" O OH1 0.000 -2.785 -2.996 -0.996
U2S "HO2'" H H 0.000 -2.447 -3.895 -0.892
U2S "C3'" C CH1 0.000 -2.046 -2.449 1.283
U2S "H3'" H H 0.000 -3.039 -2.831 1.559
U2S "O3'" O OH1 0.000 -1.021 -3.379 1.635
U2S "HO3'" H H 0.000 -1.208 -4.234 1.224
U2S "C4'" C CH1 0.000 -1.786 -1.061 1.921
U2S "H4'" H H 0.000 -0.707 -0.852 1.953
U2S "C5'" C CH2 0.000 -2.380 -1.005 3.329
U2S "H5'" H H 0.000 -1.894 -1.753 3.959
U2S "H5'A" H H 0.000 -3.451 -1.213 3.280
U2S NBA N NT 0.000 -2.164 0.332 3.899
U2S CAM C CH2 0.000 -0.769 0.504 4.325
U2S HAM H H 0.000 -0.104 0.337 3.474
U2S HAMA H H 0.000 -0.536 -0.214 5.113
U2S CAK C CH2 0.000 -0.574 1.928 4.855
U2S HAKA H H 0.000 -0.752 2.645 4.051
U2S HAK H H 0.000 0.447 2.043 5.224
U2S CAL C CH2 0.000 -3.085 0.583 5.017
U2S HAL H H 0.000 -2.892 -0.134 5.817
U2S HALA H H 0.000 -4.116 0.474 4.673
U2S CAJ C CH2 0.000 -2.868 2.005 5.541
U2S HAJA H H 0.000 -3.509 2.177 6.407
U2S HAJ H H 0.000 -3.116 2.724 4.757
U2S OAM O O2 0.000 -1.498 2.164 5.920
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
U2S O2 n/a C2 START
U2S C2 O2 N1 .
U2S N3 C2 C4 .
U2S HN3 N3 . .
U2S C4 N3 O4 .
U2S O4 C4 . .
U2S N1 C2 "C1'" .
U2S C6 N1 C5 .
U2S H6 C6 . .
U2S C5 C6 H5 .
U2S H5 C5 . .
U2S "C1'" N1 "C2'" .
U2S "H1'" "C1'" . .
U2S "O4'" "C1'" . .
U2S "C2'" "C1'" "C3'" .
U2S "H2'" "C2'" . .
U2S "O2'" "C2'" "HO2'" .
U2S "HO2'" "O2'" . .
U2S "C3'" "C2'" "C4'" .
U2S "H3'" "C3'" . .
U2S "O3'" "C3'" "HO3'" .
U2S "HO3'" "O3'" . .
U2S "C4'" "C3'" "C5'" .
U2S "H4'" "C4'" . .
U2S "C5'" "C4'" NBA .
U2S "H5'" "C5'" . .
U2S "H5'A" "C5'" . .
U2S NBA "C5'" CAL .
U2S CAM NBA CAK .
U2S HAM CAM . .
U2S HAMA CAM . .
U2S CAK CAM HAK .
U2S HAKA CAK . .
U2S HAK CAK . .
U2S CAL NBA CAJ .
U2S HAL CAL . .
U2S HALA CAL . .
U2S CAJ CAL OAM .
U2S HAJA CAJ . .
U2S HAJ CAJ . .
U2S OAM CAJ . END
U2S C4 C5 . ADD
U2S OAM CAK . ADD
U2S "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
U2S C4 C5 single 1.390 0.020
U2S C4 N3 single 1.337 0.020
U2S O4 C4 double 1.250 0.020
U2S C5 C6 double 1.390 0.020
U2S C6 N1 single 1.337 0.020
U2S "C1'" N1 single 1.465 0.020
U2S N1 C2 single 1.410 0.020
U2S N3 C2 single 1.337 0.020
U2S OAM CAK single 1.426 0.020
U2S OAM CAJ single 1.426 0.020
U2S CAK CAM single 1.524 0.020
U2S CAM NBA single 1.469 0.020
U2S CAJ CAL single 1.524 0.020
U2S CAL NBA single 1.469 0.020
U2S NBA "C5'" single 1.469 0.020
U2S "C5'" "C4'" single 1.524 0.020
U2S "C4'" "O4'" single 1.426 0.020
U2S "C4'" "C3'" single 1.524 0.020
U2S "O4'" "C1'" single 1.426 0.020
U2S "O3'" "C3'" single 1.432 0.020
U2S "C3'" "C2'" single 1.524 0.020
U2S "O2'" "C2'" single 1.432 0.020
U2S "C2'" "C1'" single 1.524 0.020
U2S C2 O2 double 1.250 0.020
U2S H5 C5 single 1.083 0.020
U2S H6 C6 single 1.083 0.020
U2S HN3 N3 single 1.040 0.020
U2S HAK CAK single 1.092 0.020
U2S HAKA CAK single 1.092 0.020
U2S HAM CAM single 1.092 0.020
U2S HAMA CAM single 1.092 0.020
U2S HAJ CAJ single 1.092 0.020
U2S HAJA CAJ single 1.092 0.020
U2S HAL CAL single 1.092 0.020
U2S HALA CAL single 1.092 0.020
U2S "H5'" "C5'" single 1.092 0.020
U2S "H5'A" "C5'" single 1.092 0.020
U2S "H4'" "C4'" single 1.099 0.020
U2S "H3'" "C3'" single 1.099 0.020
U2S "HO3'" "O3'" single 0.967 0.020
U2S "H2'" "C2'" single 1.099 0.020
U2S "HO2'" "O2'" single 0.967 0.020
U2S "H1'" "C1'" single 1.099 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
U2S O2 C2 N3 120.000 3.000
U2S O2 C2 N1 120.000 3.000
U2S N3 C2 N1 120.000 3.000
U2S C2 N3 HN3 120.000 3.000
U2S C2 N3 C4 120.000 3.000
U2S HN3 N3 C4 120.000 3.000
U2S N3 C4 O4 120.000 3.000
U2S N3 C4 C5 120.000 3.000
U2S O4 C4 C5 120.000 3.000
U2S C2 N1 C6 120.000 3.000
U2S C2 N1 "C1'" 120.000 3.000
U2S C6 N1 "C1'" 120.000 3.000
U2S N1 C6 H6 120.000 3.000
U2S N1 C6 C5 120.000 3.000
U2S H6 C6 C5 120.000 3.000
U2S C6 C5 H5 120.000 3.000
U2S C6 C5 C4 120.000 3.000
U2S H5 C5 C4 120.000 3.000
U2S N1 "C1'" "H1'" 109.470 3.000
U2S N1 "C1'" "O4'" 109.470 3.000
U2S N1 "C1'" "C2'" 109.470 3.000
U2S "H1'" "C1'" "O4'" 109.470 3.000
U2S "H1'" "C1'" "C2'" 108.340 3.000
U2S "O4'" "C1'" "C2'" 109.470 3.000
U2S "C1'" "O4'" "C4'" 111.800 3.000
U2S "C1'" "C2'" "H2'" 108.340 3.000
U2S "C1'" "C2'" "O2'" 109.470 3.000
U2S "C1'" "C2'" "C3'" 111.000 3.000
U2S "H2'" "C2'" "O2'" 109.470 3.000
U2S "H2'" "C2'" "C3'" 108.340 3.000
U2S "O2'" "C2'" "C3'" 109.470 3.000
U2S "C2'" "O2'" "HO2'" 109.470 3.000
U2S "C2'" "C3'" "H3'" 108.340 3.000
U2S "C2'" "C3'" "O3'" 109.470 3.000
U2S "C2'" "C3'" "C4'" 111.000 3.000
U2S "H3'" "C3'" "O3'" 109.470 3.000
U2S "H3'" "C3'" "C4'" 108.340 3.000
U2S "O3'" "C3'" "C4'" 109.470 3.000
U2S "C3'" "O3'" "HO3'" 109.470 3.000
U2S "C3'" "C4'" "H4'" 108.340 3.000
U2S "C3'" "C4'" "C5'" 111.000 3.000
U2S "C3'" "C4'" "O4'" 109.470 3.000
U2S "H4'" "C4'" "C5'" 108.340 3.000
U2S "H4'" "C4'" "O4'" 109.470 3.000
U2S "C5'" "C4'" "O4'" 109.470 3.000
U2S "C4'" "C5'" "H5'" 109.470 3.000
U2S "C4'" "C5'" "H5'A" 109.470 3.000
U2S "C4'" "C5'" NBA 109.500 3.000
U2S "H5'" "C5'" "H5'A" 107.900 3.000
U2S "H5'" "C5'" NBA 109.470 3.000
U2S "H5'A" "C5'" NBA 109.470 3.000
U2S "C5'" NBA CAM 109.470 3.000
U2S "C5'" NBA CAL 109.470 3.000
U2S CAM NBA CAL 109.470 3.000
U2S NBA CAM HAM 109.470 3.000
U2S NBA CAM HAMA 109.470 3.000
U2S NBA CAM CAK 109.470 3.000
U2S HAM CAM HAMA 107.900 3.000
U2S HAM CAM CAK 109.470 3.000
U2S HAMA CAM CAK 109.470 3.000
U2S CAM CAK HAKA 109.470 3.000
U2S CAM CAK HAK 109.470 3.000
U2S CAM CAK OAM 109.470 3.000
U2S HAKA CAK HAK 107.900 3.000
U2S HAKA CAK OAM 109.470 3.000
U2S HAK CAK OAM 109.470 3.000
U2S NBA CAL HAL 109.470 3.000
U2S NBA CAL HALA 109.470 3.000
U2S NBA CAL CAJ 109.470 3.000
U2S HAL CAL HALA 107.900 3.000
U2S HAL CAL CAJ 109.470 3.000
U2S HALA CAL CAJ 109.470 3.000
U2S CAL CAJ HAJA 109.470 3.000
U2S CAL CAJ HAJ 109.470 3.000
U2S CAL CAJ OAM 109.470 3.000
U2S HAJA CAJ HAJ 107.900 3.000
U2S HAJA CAJ OAM 109.470 3.000
U2S HAJ CAJ OAM 109.470 3.000
U2S CAJ OAM CAK 111.800 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
U2S CONST_1 O2 C2 N3 C4 180.000 0.000 0
U2S CONST_2 C2 N3 C4 O4 180.000 0.000 0
U2S CONST_3 N3 C4 C5 C6 0.000 0.000 0
U2S CONST_4 O2 C2 N1 "C1'" 0.000 0.000 0
U2S CONST_5 C2 N1 C6 C5 0.000 0.000 0
U2S CONST_6 N1 C6 C5 C4 0.000 0.000 0
U2S var_1 C2 N1 "C1'" "C2'" -64.506 20.000 1
U2S var_2 N1 "C1'" "O4'" "C4'" -120.000 20.000 1
U2S var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
U2S var_4 "C1'" "C2'" "O2'" "HO2'" -174.235 20.000 1
U2S var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
U2S var_6 "C2'" "C3'" "O3'" "HO3'" -68.397 20.000 1
U2S var_7 "C2'" "C3'" "C4'" "C5'" 150.000 20.000 3
U2S var_8 "C3'" "C4'" "O4'" "C1'" -30.000 20.000 1
U2S var_9 "C3'" "C4'" "C5'" NBA -178.036 20.000 3
U2S var_10 "C4'" "C5'" NBA CAL 160.635 20.000 1
U2S var_11 "C5'" NBA CAM CAK 180.000 20.000 1
U2S var_12 NBA CAM CAK OAM 60.000 20.000 3
U2S var_13 "C5'" NBA CAL CAJ 180.000 20.000 1
U2S var_14 NBA CAL CAJ OAM -60.000 20.000 3
U2S var_15 CAL CAJ OAM CAK 60.000 20.000 1
U2S var_16 CAJ OAM CAK CAM -60.000 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
U2S chir_01 NBA CAM CAL "C5'" positiv
U2S chir_02 "C4'" "C5'" "O4'" "C3'" positiv
U2S chir_03 "C3'" "C4'" "O3'" "C2'" positiv
U2S chir_04 "C2'" "C3'" "O2'" "C1'" negativ
U2S chir_05 "C1'" N1 "O4'" "C2'" 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
U2S plan-1 C4 0.020
U2S plan-1 C5 0.020
U2S plan-1 N3 0.020
U2S plan-1 O4 0.020
U2S plan-1 C6 0.020
U2S plan-1 N1 0.020
U2S plan-1 C2 0.020
U2S plan-1 H5 0.020
U2S plan-1 H6 0.020
U2S plan-1 "C1'" 0.020
U2S plan-1 HN3 0.020
U2S plan-1 O2 0.020
# ------------------------------------------------------
|
