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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
XIL XIL '3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAH' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XIL
#
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
XIL "O2'" O O 0.000 0.000 0.000 0.000
XIL "C2'" C C 0.000 -1.133 0.403 -0.157
XIL "C3'" C CH1 0.000 -2.267 -0.553 0.083
XIL "H3'" H H 0.000 -2.361 -1.230 -0.777
XIL "O3'" O OH1 0.000 -2.001 -1.317 1.261
XIL "HO'" H H 0.000 -1.179 -1.813 1.145
XIL "C4'" C CH1 0.000 -3.573 0.222 0.264
XIL "H4'" H H 0.000 -3.559 0.751 1.228
XIL "C5'" C CH2 0.000 -3.697 1.237 -0.879
XIL "H5'1" H H 0.000 -4.679 1.712 -0.848
XIL "H5'2" H H 0.000 -3.569 0.731 -1.839
XIL "C6'" C CH2 0.000 -2.609 2.299 -0.713
XIL "H6'1" H H 0.000 -2.843 2.911 0.160
XIL "H6'2" H H 0.000 -2.591 2.929 -1.604
XIL "N1'" N NH1 0.000 -1.306 1.670 -0.532
XIL "HN'" H H 0.000 -0.483 2.230 -0.702
XIL "O4'" O O2 0.000 -4.679 -0.681 0.226
XIL C1 C CH1 0.000 -5.709 -0.105 1.030
XIL H1 H H 0.000 -5.843 0.950 0.752
XIL O5 O O2 0.000 -5.342 -0.191 2.405
XIL C5 C CH2 0.000 -6.305 0.547 3.155
XIL H51 H H 0.000 -6.395 1.552 2.736
XIL H52 H H 0.000 -5.975 0.616 4.194
XIL C4 C CH1 0.000 -7.661 -0.157 3.094
XIL H4 H H 0.000 -7.565 -1.175 3.495
XIL O4 O OH1 0.000 -8.615 0.574 3.868
XIL HO4 H H 0.000 -8.318 0.617 4.787
XIL C3 C CH1 0.000 -8.128 -0.221 1.635
XIL H3 H H 0.000 -8.327 0.795 1.267
XIL O3 O OH1 0.000 -9.318 -1.006 1.540
XIL HO3 H H 0.000 -10.015 -0.599 2.072
XIL C2 C CH1 0.000 -7.019 -0.863 0.795
XIL H2 H H 0.000 -6.894 -1.913 1.092
XIL O2 O OH1 0.000 -7.367 -0.798 -0.590
XIL HO2 H H 0.000 -6.663 -1.199 -1.117
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
XIL "O2'" n/a "C2'" START
XIL "C2'" "O2'" "C3'" .
XIL "C3'" "C2'" "C4'" .
XIL "H3'" "C3'" . .
XIL "O3'" "C3'" "HO'" .
XIL "HO'" "O3'" . .
XIL "C4'" "C3'" "O4'" .
XIL "H4'" "C4'" . .
XIL "C5'" "C4'" "C6'" .
XIL "H5'1" "C5'" . .
XIL "H5'2" "C5'" . .
XIL "C6'" "C5'" "N1'" .
XIL "H6'1" "C6'" . .
XIL "H6'2" "C6'" . .
XIL "N1'" "C6'" "HN'" .
XIL "HN'" "N1'" . .
XIL "O4'" "C4'" C1 .
XIL C1 "O4'" O5 .
XIL H1 C1 . .
XIL O5 C1 C5 .
XIL C5 O5 C4 .
XIL H51 C5 . .
XIL H52 C5 . .
XIL C4 C5 C3 .
XIL H4 C4 . .
XIL O4 C4 HO4 .
XIL HO4 O4 . .
XIL C3 C4 C2 .
XIL H3 C3 . .
XIL O3 C3 HO3 .
XIL HO3 O3 . .
XIL C2 C3 O2 .
XIL H2 C2 . .
XIL O2 C2 HO2 .
XIL HO2 O2 . END
XIL C1 C2 . ADD
XIL "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
XIL C1 C2 single 1.524 0.020
XIL O5 C1 single 1.426 0.020
XIL C1 "O4'" single 1.426 0.020
XIL H1 C1 single 1.099 0.020
XIL O2 C2 single 1.432 0.020
XIL C2 C3 single 1.524 0.020
XIL H2 C2 single 1.099 0.020
XIL HO2 O2 single 0.967 0.020
XIL O3 C3 single 1.432 0.020
XIL C3 C4 single 1.524 0.020
XIL H3 C3 single 1.099 0.020
XIL HO3 O3 single 0.967 0.020
XIL O4 C4 single 1.432 0.020
XIL C4 C5 single 1.524 0.020
XIL H4 C4 single 1.099 0.020
XIL HO4 O4 single 0.967 0.020
XIL C5 O5 single 1.426 0.020
XIL H51 C5 single 1.092 0.020
XIL H52 C5 single 1.092 0.020
XIL "N1'" "C2'" single 1.330 0.020
XIL "N1'" "C6'" single 1.450 0.020
XIL "HN'" "N1'" single 1.010 0.020
XIL "C3'" "C2'" single 1.500 0.020
XIL "C2'" "O2'" double 1.220 0.020
XIL "O3'" "C3'" single 1.432 0.020
XIL "C4'" "C3'" single 1.524 0.020
XIL "H3'" "C3'" single 1.099 0.020
XIL "HO'" "O3'" single 0.967 0.020
XIL "O4'" "C4'" single 1.426 0.020
XIL "C5'" "C4'" single 1.524 0.020
XIL "H4'" "C4'" single 1.099 0.020
XIL "C6'" "C5'" single 1.524 0.020
XIL "H5'1" "C5'" single 1.092 0.020
XIL "H5'2" "C5'" single 1.092 0.020
XIL "H6'1" "C6'" single 1.092 0.020
XIL "H6'2" "C6'" single 1.092 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
XIL "O2'" "C2'" "C3'" 120.500 3.000
XIL "O2'" "C2'" "N1'" 123.000 3.000
XIL "C3'" "C2'" "N1'" 116.500 3.000
XIL "C2'" "C3'" "H3'" 108.810 3.000
XIL "C2'" "C3'" "O3'" 109.470 3.000
XIL "C2'" "C3'" "C4'" 109.470 3.000
XIL "H3'" "C3'" "O3'" 109.470 3.000
XIL "H3'" "C3'" "C4'" 108.340 3.000
XIL "O3'" "C3'" "C4'" 109.470 3.000
XIL "C3'" "O3'" "HO'" 109.470 3.000
XIL "C3'" "C4'" "H4'" 108.340 3.000
XIL "C3'" "C4'" "C5'" 111.000 3.000
XIL "C3'" "C4'" "O4'" 109.470 3.000
XIL "H4'" "C4'" "C5'" 108.340 3.000
XIL "H4'" "C4'" "O4'" 109.470 3.000
XIL "C5'" "C4'" "O4'" 109.470 3.000
XIL "C4'" "C5'" "H5'1" 109.470 3.000
XIL "C4'" "C5'" "H5'2" 109.470 3.000
XIL "C4'" "C5'" "C6'" 111.000 3.000
XIL "H5'1" "C5'" "H5'2" 107.900 3.000
XIL "H5'1" "C5'" "C6'" 109.470 3.000
XIL "H5'2" "C5'" "C6'" 109.470 3.000
XIL "C5'" "C6'" "H6'1" 109.470 3.000
XIL "C5'" "C6'" "H6'2" 109.470 3.000
XIL "C5'" "C6'" "N1'" 112.000 3.000
XIL "H6'1" "C6'" "H6'2" 107.900 3.000
XIL "H6'1" "C6'" "N1'" 109.470 3.000
XIL "H6'2" "C6'" "N1'" 109.470 3.000
XIL "C6'" "N1'" "HN'" 118.500 3.000
XIL "C6'" "N1'" "C2'" 121.500 3.000
XIL "HN'" "N1'" "C2'" 120.000 3.000
XIL "C4'" "O4'" C1 111.800 3.000
XIL "O4'" C1 H1 109.470 3.000
XIL "O4'" C1 O5 109.470 3.000
XIL "O4'" C1 C2 109.470 3.000
XIL H1 C1 O5 109.470 3.000
XIL H1 C1 C2 108.340 3.000
XIL O5 C1 C2 109.470 3.000
XIL C1 O5 C5 111.800 3.000
XIL O5 C5 H51 109.470 3.000
XIL O5 C5 H52 109.470 3.000
XIL O5 C5 C4 109.470 3.000
XIL H51 C5 H52 107.900 3.000
XIL H51 C5 C4 109.470 3.000
XIL H52 C5 C4 109.470 3.000
XIL C5 C4 H4 108.340 3.000
XIL C5 C4 O4 109.470 3.000
XIL C5 C4 C3 111.000 3.000
XIL H4 C4 O4 109.470 3.000
XIL H4 C4 C3 108.340 3.000
XIL O4 C4 C3 109.470 3.000
XIL C4 O4 HO4 109.470 3.000
XIL C4 C3 H3 108.340 3.000
XIL C4 C3 O3 109.470 3.000
XIL C4 C3 C2 111.000 3.000
XIL H3 C3 O3 109.470 3.000
XIL H3 C3 C2 108.340 3.000
XIL O3 C3 C2 109.470 3.000
XIL C3 O3 HO3 109.470 3.000
XIL C3 C2 H2 108.340 3.000
XIL C3 C2 O2 109.470 3.000
XIL C3 C2 C1 111.000 3.000
XIL H2 C2 O2 109.470 3.000
XIL H2 C2 C1 108.340 3.000
XIL O2 C2 C1 109.470 3.000
XIL C2 O2 HO2 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
XIL var_1 "O2'" "C2'" "C3'" "C4'" 150.000 20.000 3
XIL var_2 "C2'" "C3'" "O3'" "HO'" -59.980 20.000 1
XIL var_3 "C2'" "C3'" "C4'" "O4'" 180.000 20.000 3
XIL var_4 "C3'" "C4'" "C5'" "C6'" -60.000 20.000 3
XIL var_5 "C4'" "C5'" "C6'" "N1'" 60.000 20.000 3
XIL var_6 "C5'" "C6'" "N1'" "C2'" -30.000 20.000 3
XIL CONST_1 "C6'" "N1'" "C2'" "O2'" 180.000 0.000 0
XIL var_7 "C3'" "C4'" "O4'" C1 151.172 20.000 1
XIL var_8 "C4'" "O4'" C1 O5 -71.723 20.000 1
XIL var_9 "O4'" C1 C2 C3 180.000 20.000 3
XIL var_10 "O4'" C1 O5 C5 180.000 20.000 1
XIL var_11 C1 O5 C5 C4 60.000 20.000 1
XIL var_12 O5 C5 C4 C3 -60.000 20.000 3
XIL var_13 C5 C4 O4 HO4 -60.142 20.000 1
XIL var_14 C5 C4 C3 C2 60.000 20.000 3
XIL var_15 C4 C3 O3 HO3 60.683 20.000 1
XIL var_16 C4 C3 C2 O2 180.000 20.000 3
XIL var_17 C3 C2 O2 HO2 179.706 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
XIL chir_01 C1 C2 O5 "O4'" negativ
XIL chir_02 C2 C1 O2 C3 positiv
XIL chir_03 C3 C2 O3 C4 negativ
XIL chir_04 C4 C3 O4 C5 positiv
XIL chir_05 "C3'" "C2'" "O3'" "C4'" negativ
XIL chir_06 "C4'" "C3'" "O4'" "C5'" 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
XIL plan-1 "N1'" 0.020
XIL plan-1 "C2'" 0.020
XIL plan-1 "C6'" 0.020
XIL plan-1 "HN'" 0.020
XIL plan-2 "C2'" 0.020
XIL plan-2 "N1'" 0.020
XIL plan-2 "C3'" 0.020
XIL plan-2 "O2'" 0.020
XIL plan-2 "HN'" 0.020
# ------------------------------------------------------
|
