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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
PBU PBU '"(2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,' non-polymer 67 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBU
#
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
PBU OP3 O OP -0.500 0.000 0.000 0.000
PBU P1 P P 0.000 -1.138 -0.246 0.918
PBU OP2 O OP -0.500 -1.660 -1.617 0.702
PBU O1 O O2 0.000 -2.304 0.825 0.626
PBU C1 C CH1 0.000 -2.783 0.565 -0.695
PBU H1 H H 0.000 -2.227 -0.279 -1.127
PBU C6 C CH1 0.000 -4.272 0.219 -0.638
PBU H6 H H 0.000 -4.828 1.063 -0.207
PBU O6 O OH1 0.000 -4.460 -0.942 0.175
PBU H06 H H 0.000 -4.137 -0.764 1.068
PBU C5 C CH1 0.000 -4.784 -0.060 -2.053
PBU H5 H H 0.000 -4.227 -0.904 -2.484
PBU O5 O O2 0.000 -6.176 -0.385 -2.000
PBU P5 P P 0.000 -6.332 -1.868 -2.605
PBU O53 O OP -0.666 -7.799 -2.226 -2.692
PBU O52 O OP -0.666 -5.625 -2.857 -1.704
PBU O51 O OP -0.666 -5.717 -1.916 -3.986
PBU C4 C CH1 0.000 -4.583 1.181 -2.922
PBU H4 H H 0.000 -5.140 2.025 -2.490
PBU C3 C CH1 0.000 -3.093 1.528 -2.979
PBU H3 H H 0.000 -2.537 0.685 -3.411
PBU O3 O OH1 0.000 -2.905 2.689 -3.791
PBU H03 H H 0.000 -1.964 2.907 -3.826
PBU C2 C CH1 0.000 -2.582 1.807 -1.564
PBU H2 H H 0.000 -1.512 2.057 -1.604
PBU O2 O OH1 0.000 -3.305 2.904 -1.003
PBU H02 H H 0.000 -3.176 3.689 -1.553
PBU O4 O O2 0.000 -5.062 0.921 -4.243
PBU P4 P P 0.000 -6.228 1.992 -4.535
PBU O43 O OP -0.666 -7.389 1.741 -3.598
PBU O42 O OP -0.666 -6.696 1.851 -5.967
PBU O41 O OP -0.666 -5.695 3.391 -4.315
PBU OP1 O O2 0.000 -0.640 -0.095 2.442
PBU "C3'" C CH2 0.000 0.303 -1.142 2.674
PBU "H3'1" H H 0.000 1.139 -1.038 1.979
PBU "H3'2" H H 0.000 -0.181 -2.108 2.517
PBU "C2'" C CH1 0.000 0.819 -1.057 4.112
PBU "H2'" H H 0.000 -0.040 -1.102 4.795
PBU "O2'" O O2 -0.500 1.566 0.218 4.368
PBU C7 C C 0.000 1.597 0.778 5.486
PBU C8 C CH2 0.000 2.370 2.059 5.667
PBU H81 H H 0.000 1.968 2.824 4.999
PBU H82 H H 0.000 3.421 1.885 5.428
PBU C9 C CH2 0.000 2.245 2.530 7.117
PBU H91 H H 0.000 2.648 1.764 7.783
PBU H92 H H 0.000 1.193 2.701 7.354
PBU C10 C CH3 0.000 3.030 3.830 7.300
PBU H13 H H 0.000 2.945 4.160 8.304
PBU H12 H H 0.000 4.052 3.666 7.071
PBU H11 H H 0.000 2.642 4.575 6.653
PBU O7 O O -0.500 0.985 0.275 6.454
PBU "C1'" C CH2 0.000 1.733 -2.249 4.399
PBU "H1'1" H H 0.000 2.604 -2.170 3.745
PBU "H1'2" H H 0.000 1.181 -3.161 4.158
PBU "O1'" O O2 -0.500 2.182 -2.297 5.829
PBU C11 C C 0.000 2.934 -3.190 6.278
PBU O11 O O -0.500 3.347 -4.098 5.523
PBU C12 C CH2 0.000 3.343 -3.173 7.728
PBU H121 H H 0.000 2.452 -3.236 8.356
PBU H122 H H 0.000 3.875 -2.244 7.944
PBU C13 C CH2 0.000 4.257 -4.366 8.015
PBU H131 H H 0.000 5.146 -4.302 7.384
PBU H132 H H 0.000 3.724 -5.293 7.798
PBU C14 C CH3 0.000 4.673 -4.347 9.487
PBU H143 H H 0.000 3.811 -4.409 10.102
PBU H142 H H 0.000 5.307 -5.173 9.690
PBU H141 H H 0.000 5.191 -3.447 9.701
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
PBU OP3 n/a P1 START
PBU P1 OP3 OP1 .
PBU OP2 P1 . .
PBU O1 P1 C1 .
PBU C1 O1 C6 .
PBU H1 C1 . .
PBU C6 C1 C5 .
PBU H6 C6 . .
PBU O6 C6 H06 .
PBU H06 O6 . .
PBU C5 C6 C4 .
PBU H5 C5 . .
PBU O5 C5 P5 .
PBU P5 O5 O51 .
PBU O53 P5 . .
PBU O52 P5 . .
PBU O51 P5 . .
PBU C4 C5 O4 .
PBU H4 C4 . .
PBU C3 C4 C2 .
PBU H3 C3 . .
PBU O3 C3 H03 .
PBU H03 O3 . .
PBU C2 C3 O2 .
PBU H2 C2 . .
PBU O2 C2 H02 .
PBU H02 O2 . .
PBU O4 C4 P4 .
PBU P4 O4 O41 .
PBU O43 P4 . .
PBU O42 P4 . .
PBU O41 P4 . .
PBU OP1 P1 "C3'" .
PBU "C3'" OP1 "C2'" .
PBU "H3'1" "C3'" . .
PBU "H3'2" "C3'" . .
PBU "C2'" "C3'" "C1'" .
PBU "H2'" "C2'" . .
PBU "O2'" "C2'" C7 .
PBU C7 "O2'" O7 .
PBU C8 C7 C9 .
PBU H81 C8 . .
PBU H82 C8 . .
PBU C9 C8 C10 .
PBU H91 C9 . .
PBU H92 C9 . .
PBU C10 C9 H11 .
PBU H13 C10 . .
PBU H12 C10 . .
PBU H11 C10 . .
PBU O7 C7 . .
PBU "C1'" "C2'" "O1'" .
PBU "H1'1" "C1'" . .
PBU "H1'2" "C1'" . .
PBU "O1'" "C1'" C11 .
PBU C11 "O1'" C12 .
PBU O11 C11 . .
PBU C12 C11 C13 .
PBU H121 C12 . .
PBU H122 C12 . .
PBU C13 C12 C14 .
PBU H131 C13 . .
PBU H132 C13 . .
PBU C14 C13 H141 .
PBU H143 C14 . .
PBU H142 C14 . .
PBU H141 C14 . END
PBU 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
PBU O1 P1 single 1.610 0.020
PBU OP1 P1 single 1.610 0.020
PBU OP2 P1 deloc 1.510 0.020
PBU P1 OP3 deloc 1.510 0.020
PBU P4 O4 single 1.610 0.020
PBU O41 P4 deloc 1.510 0.020
PBU O42 P4 deloc 1.510 0.020
PBU O43 P4 deloc 1.510 0.020
PBU P5 O5 single 1.610 0.020
PBU O51 P5 deloc 1.510 0.020
PBU O52 P5 deloc 1.510 0.020
PBU O53 P5 deloc 1.510 0.020
PBU "C2'" "C3'" single 1.524 0.020
PBU "C3'" OP1 single 1.426 0.020
PBU "H3'1" "C3'" single 1.092 0.020
PBU "H3'2" "C3'" single 1.092 0.020
PBU "O2'" "C2'" single 1.426 0.020
PBU "C1'" "C2'" single 1.524 0.020
PBU "H2'" "C2'" single 1.099 0.020
PBU C7 "O2'" deloc 1.454 0.020
PBU "O1'" "C1'" single 1.426 0.020
PBU "H1'1" "C1'" single 1.092 0.020
PBU "H1'2" "C1'" single 1.092 0.020
PBU C11 "O1'" deloc 1.454 0.020
PBU C1 O1 single 1.426 0.020
PBU C1 C2 single 1.524 0.020
PBU C6 C1 single 1.524 0.020
PBU H1 C1 single 1.099 0.020
PBU O2 C2 single 1.432 0.020
PBU C2 C3 single 1.524 0.020
PBU H2 C2 single 1.099 0.020
PBU H02 O2 single 0.967 0.020
PBU O3 C3 single 1.432 0.020
PBU C3 C4 single 1.524 0.020
PBU H3 C3 single 1.099 0.020
PBU H03 O3 single 0.967 0.020
PBU O4 C4 single 1.426 0.020
PBU C4 C5 single 1.524 0.020
PBU H4 C4 single 1.099 0.020
PBU O5 C5 single 1.426 0.020
PBU C5 C6 single 1.524 0.020
PBU H5 C5 single 1.099 0.020
PBU O6 C6 single 1.432 0.020
PBU H6 C6 single 1.099 0.020
PBU H06 O6 single 0.967 0.020
PBU O7 C7 deloc 1.220 0.020
PBU C8 C7 single 1.510 0.020
PBU C9 C8 single 1.524 0.020
PBU H81 C8 single 1.092 0.020
PBU H82 C8 single 1.092 0.020
PBU C10 C9 single 1.513 0.020
PBU H91 C9 single 1.092 0.020
PBU H92 C9 single 1.092 0.020
PBU H11 C10 single 1.059 0.020
PBU H12 C10 single 1.059 0.020
PBU H13 C10 single 1.059 0.020
PBU O11 C11 deloc 1.220 0.020
PBU C12 C11 single 1.510 0.020
PBU C13 C12 single 1.524 0.020
PBU H121 C12 single 1.092 0.020
PBU H122 C12 single 1.092 0.020
PBU C14 C13 single 1.513 0.020
PBU H131 C13 single 1.092 0.020
PBU H132 C13 single 1.092 0.020
PBU H141 C14 single 1.059 0.020
PBU H142 C14 single 1.059 0.020
PBU H143 C14 single 1.059 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
PBU OP3 P1 OP2 119.900 3.000
PBU OP3 P1 O1 108.200 3.000
PBU OP3 P1 OP1 108.200 3.000
PBU OP2 P1 O1 108.200 3.000
PBU OP2 P1 OP1 108.200 3.000
PBU O1 P1 OP1 102.600 3.000
PBU P1 O1 C1 120.500 3.000
PBU O1 C1 H1 109.470 3.000
PBU O1 C1 C6 109.470 3.000
PBU O1 C1 C2 109.470 3.000
PBU H1 C1 C6 108.340 3.000
PBU H1 C1 C2 108.340 3.000
PBU C6 C1 C2 111.000 3.000
PBU C1 C6 H6 108.340 3.000
PBU C1 C6 O6 109.470 3.000
PBU C1 C6 C5 111.000 3.000
PBU H6 C6 O6 109.470 3.000
PBU H6 C6 C5 108.340 3.000
PBU O6 C6 C5 109.470 3.000
PBU C6 O6 H06 109.470 3.000
PBU C6 C5 H5 108.340 3.000
PBU C6 C5 O5 109.470 3.000
PBU C6 C5 C4 111.000 3.000
PBU H5 C5 O5 109.470 3.000
PBU H5 C5 C4 108.340 3.000
PBU O5 C5 C4 109.470 3.000
PBU C5 O5 P5 120.500 3.000
PBU O5 P5 O53 108.200 3.000
PBU O5 P5 O52 108.200 3.000
PBU O5 P5 O51 108.200 3.000
PBU O53 P5 O52 119.900 3.000
PBU O53 P5 O51 119.900 3.000
PBU O52 P5 O51 119.900 3.000
PBU C5 C4 H4 108.340 3.000
PBU C5 C4 C3 111.000 3.000
PBU C5 C4 O4 109.470 3.000
PBU H4 C4 C3 108.340 3.000
PBU H4 C4 O4 109.470 3.000
PBU C3 C4 O4 109.470 3.000
PBU C4 C3 H3 108.340 3.000
PBU C4 C3 O3 109.470 3.000
PBU C4 C3 C2 111.000 3.000
PBU H3 C3 O3 109.470 3.000
PBU H3 C3 C2 108.340 3.000
PBU O3 C3 C2 109.470 3.000
PBU C3 O3 H03 109.470 3.000
PBU C3 C2 H2 108.340 3.000
PBU C3 C2 O2 109.470 3.000
PBU C3 C2 C1 111.000 3.000
PBU H2 C2 O2 109.470 3.000
PBU H2 C2 C1 108.340 3.000
PBU O2 C2 C1 109.470 3.000
PBU C2 O2 H02 109.470 3.000
PBU C4 O4 P4 120.500 3.000
PBU O4 P4 O43 108.200 3.000
PBU O4 P4 O42 108.200 3.000
PBU O4 P4 O41 108.200 3.000
PBU O43 P4 O42 119.900 3.000
PBU O43 P4 O41 119.900 3.000
PBU O42 P4 O41 119.900 3.000
PBU P1 OP1 "C3'" 120.500 3.000
PBU OP1 "C3'" "H3'1" 109.470 3.000
PBU OP1 "C3'" "H3'2" 109.470 3.000
PBU OP1 "C3'" "C2'" 109.470 3.000
PBU "H3'1" "C3'" "H3'2" 107.900 3.000
PBU "H3'1" "C3'" "C2'" 109.470 3.000
PBU "H3'2" "C3'" "C2'" 109.470 3.000
PBU "C3'" "C2'" "H2'" 108.340 3.000
PBU "C3'" "C2'" "O2'" 109.470 3.000
PBU "C3'" "C2'" "C1'" 109.470 3.000
PBU "H2'" "C2'" "O2'" 109.470 3.000
PBU "H2'" "C2'" "C1'" 108.340 3.000
PBU "O2'" "C2'" "C1'" 109.470 3.000
PBU "C2'" "O2'" C7 111.800 3.000
PBU "O2'" C7 C8 120.000 3.000
PBU "O2'" C7 O7 119.000 3.000
PBU C8 C7 O7 120.500 3.000
PBU C7 C8 H81 109.470 3.000
PBU C7 C8 H82 109.470 3.000
PBU C7 C8 C9 109.470 3.000
PBU H81 C8 H82 107.900 3.000
PBU H81 C8 C9 109.470 3.000
PBU H82 C8 C9 109.470 3.000
PBU C8 C9 H91 109.470 3.000
PBU C8 C9 H92 109.470 3.000
PBU C8 C9 C10 111.000 3.000
PBU H91 C9 H92 107.900 3.000
PBU H91 C9 C10 109.470 3.000
PBU H92 C9 C10 109.470 3.000
PBU C9 C10 H13 109.470 3.000
PBU C9 C10 H12 109.470 3.000
PBU C9 C10 H11 109.470 3.000
PBU H13 C10 H12 109.470 3.000
PBU H13 C10 H11 109.470 3.000
PBU H12 C10 H11 109.470 3.000
PBU "C2'" "C1'" "H1'1" 109.470 3.000
PBU "C2'" "C1'" "H1'2" 109.470 3.000
PBU "C2'" "C1'" "O1'" 109.470 3.000
PBU "H1'1" "C1'" "H1'2" 107.900 3.000
PBU "H1'1" "C1'" "O1'" 109.470 3.000
PBU "H1'2" "C1'" "O1'" 109.470 3.000
PBU "C1'" "O1'" C11 120.000 3.000
PBU "O1'" C11 O11 119.000 3.000
PBU "O1'" C11 C12 120.000 3.000
PBU O11 C11 C12 120.500 3.000
PBU C11 C12 H121 109.470 3.000
PBU C11 C12 H122 109.470 3.000
PBU C11 C12 C13 109.470 3.000
PBU H121 C12 H122 107.900 3.000
PBU H121 C12 C13 109.470 3.000
PBU H122 C12 C13 109.470 3.000
PBU C12 C13 H131 109.470 3.000
PBU C12 C13 H132 109.470 3.000
PBU C12 C13 C14 111.000 3.000
PBU H131 C13 H132 107.900 3.000
PBU H131 C13 C14 109.470 3.000
PBU H132 C13 C14 109.470 3.000
PBU C13 C14 H143 109.470 3.000
PBU C13 C14 H142 109.470 3.000
PBU C13 C14 H141 109.470 3.000
PBU H143 C14 H142 109.470 3.000
PBU H143 C14 H141 109.470 3.000
PBU H142 C14 H141 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
PBU var_1 OP3 P1 O1 C1 64.976 20.000 1
PBU var_2 P1 O1 C1 C6 120.015 20.000 1
PBU var_3 O1 C1 C2 C3 180.000 20.000 3
PBU var_4 O1 C1 C6 C5 180.000 20.000 3
PBU var_5 C1 C6 O6 H06 60.036 20.000 1
PBU var_6 C1 C6 C5 C4 -60.000 20.000 3
PBU var_7 C6 C5 O5 P5 -119.983 20.000 1
PBU var_8 C5 O5 P5 O51 -54.969 20.000 1
PBU var_9 C6 C5 C4 O4 180.000 20.000 3
PBU var_10 C5 C4 C3 C2 -60.000 20.000 3
PBU var_11 C4 C3 O3 H03 179.991 20.000 1
PBU var_12 C4 C3 C2 O2 -60.000 20.000 3
PBU var_13 C3 C2 O2 H02 -60.026 20.000 1
PBU var_14 C5 C4 O4 P4 120.020 20.000 1
PBU var_15 C4 O4 P4 O41 55.028 20.000 1
PBU var_16 OP3 P1 OP1 "C3'" -65.015 20.000 1
PBU var_17 P1 OP1 "C3'" "C2'" -179.996 20.000 1
PBU var_18 OP1 "C3'" "C2'" "C1'" 175.005 20.000 3
PBU var_19 "C3'" "C2'" "O2'" C7 149.363 20.000 1
PBU var_20 "C2'" "O2'" C7 O7 -0.009 20.000 1
PBU var_21 "O2'" C7 C8 C9 -179.958 20.000 3
PBU var_22 C7 C8 C9 C10 -179.972 20.000 3
PBU var_23 C8 C9 C10 H11 59.928 20.000 3
PBU var_24 "C3'" "C2'" "C1'" "O1'" -175.005 20.000 3
PBU var_25 "C2'" "C1'" "O1'" C11 -179.984 20.000 1
PBU var_26 "C1'" "O1'" C11 C12 -179.961 20.000 1
PBU var_27 "O1'" C11 C12 C13 179.986 20.000 3
PBU var_28 C11 C12 C13 C14 179.957 20.000 3
PBU var_29 C12 C13 C14 H141 -59.978 20.000 3
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
PBU chir_01 "C2'" "C3'" "O2'" "C1'" positiv
PBU chir_02 C1 O1 C2 C6 positiv
PBU chir_03 C2 C1 O2 C3 positiv
PBU chir_04 C3 C2 O3 C4 positiv
PBU chir_05 C4 C3 O4 C5 negativ
PBU chir_06 C5 C4 O5 C6 positiv
PBU chir_07 C6 C1 C5 O6 negativ
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
PBU plan-1 C7 0.020
PBU plan-1 "O2'" 0.020
PBU plan-1 O7 0.020
PBU plan-1 C8 0.020
PBU plan-2 C11 0.020
PBU plan-2 "O1'" 0.020
PBU plan-2 O11 0.020
PBU plan-2 C12 0.020
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