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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
XLS XLS 'D-XYLOSE (LINEAR FORM) ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XLS
#
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
XLS O1 O O 0.000 0.000 0.000 0.000
XLS C1 C C1 0.000 -1.040 0.610 0.069
XLS H1 H H 0.000 -1.030 1.686 0.123
XLS C2 C CH1 0.000 -2.350 -0.132 0.081
XLS H2 H H 0.000 -2.160 -1.212 0.020
XLS O2 O OH1 0.000 -3.139 0.277 -1.039
XLS HO2 H H 0.000 -3.306 1.228 -0.985
XLS C3 C CH1 0.000 -3.104 0.181 1.375
XLS H3 H H 0.000 -2.498 -0.134 2.236
XLS O3 O OH1 0.000 -3.351 1.585 1.454
XLS HO3 H H 0.000 -3.885 1.861 0.697
XLS C4 C CH1 0.000 -4.434 -0.572 1.386
XLS H4 H H 0.000 -4.244 -1.653 1.325
XLS O4 O OH1 0.000 -5.221 -0.164 0.265
XLS HO4 H H 0.000 -5.390 0.786 0.320
XLS C5 C CH2 0.000 -5.186 -0.260 2.680
XLS H51 H H 0.000 -5.375 0.814 2.740
XLS H52 H H 0.000 -4.583 -0.571 3.535
XLS O5 O OH1 0.000 -6.430 -0.964 2.690
XLS HO5 H H 0.000 -6.905 -0.766 3.508
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
XLS O1 n/a C1 START
XLS C1 O1 C2 .
XLS H1 C1 . .
XLS C2 C1 C3 .
XLS H2 C2 . .
XLS O2 C2 HO2 .
XLS HO2 O2 . .
XLS C3 C2 C4 .
XLS H3 C3 . .
XLS O3 C3 HO3 .
XLS HO3 O3 . .
XLS C4 C3 C5 .
XLS H4 C4 . .
XLS O4 C4 HO4 .
XLS HO4 O4 . .
XLS C5 C4 O5 .
XLS H51 C5 . .
XLS H52 C5 . .
XLS O5 C5 HO5 .
XLS HO5 O5 . END
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
XLS C2 C1 single 1.510 0.020
XLS C1 O1 double 1.220 0.020
XLS H1 C1 single 1.077 0.020
XLS C3 C2 single 1.524 0.020
XLS O2 C2 single 1.432 0.020
XLS H2 C2 single 1.099 0.020
XLS C4 C3 single 1.524 0.020
XLS O3 C3 single 1.432 0.020
XLS H3 C3 single 1.099 0.020
XLS C5 C4 single 1.524 0.020
XLS O4 C4 single 1.432 0.020
XLS H4 C4 single 1.099 0.020
XLS O5 C5 single 1.432 0.020
XLS H51 C5 single 1.092 0.020
XLS H52 C5 single 1.092 0.020
XLS HO2 O2 single 0.967 0.020
XLS HO3 O3 single 0.967 0.020
XLS HO4 O4 single 0.967 0.020
XLS HO5 O5 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
XLS O1 C1 H1 123.000 3.000
XLS O1 C1 C2 120.500 3.000
XLS H1 C1 C2 120.000 3.000
XLS C1 C2 H2 108.810 3.000
XLS C1 C2 O2 109.470 3.000
XLS C1 C2 C3 109.470 3.000
XLS H2 C2 O2 109.470 3.000
XLS H2 C2 C3 108.340 3.000
XLS O2 C2 C3 109.470 3.000
XLS C2 O2 HO2 109.470 3.000
XLS C2 C3 H3 108.340 3.000
XLS C2 C3 O3 109.470 3.000
XLS C2 C3 C4 111.000 3.000
XLS H3 C3 O3 109.470 3.000
XLS H3 C3 C4 108.340 3.000
XLS O3 C3 C4 109.470 3.000
XLS C3 O3 HO3 109.470 3.000
XLS C3 C4 H4 108.340 3.000
XLS C3 C4 O4 109.470 3.000
XLS C3 C4 C5 111.000 3.000
XLS H4 C4 O4 109.470 3.000
XLS H4 C4 C5 108.340 3.000
XLS O4 C4 C5 109.470 3.000
XLS C4 O4 HO4 109.470 3.000
XLS C4 C5 H51 109.470 3.000
XLS C4 C5 H52 109.470 3.000
XLS C4 C5 O5 109.470 3.000
XLS H51 C5 H52 107.900 3.000
XLS H51 C5 O5 109.470 3.000
XLS H52 C5 O5 109.470 3.000
XLS C5 O5 HO5 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
XLS var_1 O1 C1 C2 C3 120.048 20.000 1
XLS var_2 C1 C2 O2 HO2 -60.005 20.000 1
XLS var_3 C1 C2 C3 C4 179.969 20.000 3
XLS var_4 C2 C3 O3 HO3 60.083 20.000 1
XLS var_5 C2 C3 C4 C5 179.976 20.000 3
XLS var_6 C3 C4 O4 HO4 -60.102 20.000 1
XLS var_7 C3 C4 C5 O5 -179.962 20.000 3
XLS var_8 C4 C5 O5 HO5 -179.971 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
XLS chir_01 C2 C1 C3 O2 negativ
XLS chir_02 C3 C2 C4 O3 positiv
XLS chir_03 C4 C3 C5 O4 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
XLS plan-1 C1 0.020
XLS plan-1 C2 0.000
XLS plan-1 O1 0.000
XLS plan-1 H1 0.000
# ------------------------------------------------------
|
