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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
XYL XYL 'D-XYLITOL ' non-polymer 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYL
#
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
XYL O5 O OH1 0.000 0.000 0.000 0.000
XYL HO5 H H 0.000 0.867 -0.276 0.326
XYL C5 C CH2 0.000 -0.968 -0.145 1.041
XYL H51 H H 0.000 -0.682 0.477 1.891
XYL H52 H H 0.000 -1.009 -1.191 1.354
XYL C4 C CH1 0.000 -2.340 0.290 0.528
XYL H4 H H 0.000 -2.297 1.342 0.213
XYL O4 O OH1 0.000 -2.713 -0.525 -0.586
XYL HO4 H H 0.000 -2.751 -1.451 -0.308
XYL C3 C CH1 0.000 -3.376 0.135 1.641
XYL H3 H H 0.000 -3.090 0.762 2.497
XYL O3 O OH1 0.000 -3.433 -1.232 2.052
XYL HO3 H H 0.000 -3.685 -1.783 1.299
XYL C2 C CH1 0.000 -4.749 0.570 1.128
XYL H2 H H 0.000 -4.705 1.622 0.813
XYL O2 O OH1 0.000 -5.121 -0.245 0.015
XYL HO2 H H 0.000 -5.160 -1.171 0.292
XYL C1 C CH2 0.000 -5.785 0.415 2.242
XYL H11 H H 0.000 -5.498 1.037 3.093
XYL H12 H H 0.000 -5.826 -0.631 2.555
XYL O1 O OH1 0.000 -7.067 0.822 1.763
XYL HO1 H H 0.000 -7.721 0.722 2.468
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
XYL O5 n/a C5 START
XYL HO5 O5 . .
XYL C5 O5 C4 .
XYL H51 C5 . .
XYL H52 C5 . .
XYL C4 C5 C3 .
XYL H4 C4 . .
XYL O4 C4 HO4 .
XYL HO4 O4 . .
XYL C3 C4 C2 .
XYL H3 C3 . .
XYL O3 C3 HO3 .
XYL HO3 O3 . .
XYL C2 C3 C1 .
XYL H2 C2 . .
XYL O2 C2 HO2 .
XYL HO2 O2 . .
XYL C1 C2 O1 .
XYL H11 C1 . .
XYL H12 C1 . .
XYL O1 C1 HO1 .
XYL HO1 O1 . 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
XYL C1 C2 single 1.524 0.020
XYL O1 C1 single 1.432 0.020
XYL H11 C1 single 1.092 0.020
XYL H12 C1 single 1.092 0.020
XYL C2 C3 single 1.524 0.020
XYL O2 C2 single 1.432 0.020
XYL H2 C2 single 1.099 0.020
XYL C3 C4 single 1.524 0.020
XYL O3 C3 single 1.432 0.020
XYL H3 C3 single 1.099 0.020
XYL C4 C5 single 1.524 0.020
XYL O4 C4 single 1.432 0.020
XYL H4 C4 single 1.099 0.020
XYL C5 O5 single 1.432 0.020
XYL H51 C5 single 1.092 0.020
XYL H52 C5 single 1.092 0.020
XYL HO1 O1 single 0.967 0.020
XYL HO2 O2 single 0.967 0.020
XYL HO3 O3 single 0.967 0.020
XYL HO4 O4 single 0.967 0.020
XYL 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
XYL HO5 O5 C5 109.470 3.000
XYL O5 C5 H51 109.470 3.000
XYL O5 C5 H52 109.470 3.000
XYL O5 C5 C4 109.470 3.000
XYL H51 C5 H52 107.900 3.000
XYL H51 C5 C4 109.470 3.000
XYL H52 C5 C4 109.470 3.000
XYL C5 C4 H4 108.340 3.000
XYL C5 C4 O4 109.470 3.000
XYL C5 C4 C3 111.000 3.000
XYL H4 C4 O4 109.470 3.000
XYL H4 C4 C3 108.340 3.000
XYL O4 C4 C3 109.470 3.000
XYL C4 O4 HO4 109.470 3.000
XYL C4 C3 H3 108.340 3.000
XYL C4 C3 O3 109.470 3.000
XYL C4 C3 C2 111.000 3.000
XYL H3 C3 O3 109.470 3.000
XYL H3 C3 C2 108.340 3.000
XYL O3 C3 C2 109.470 3.000
XYL C3 O3 HO3 109.470 3.000
XYL C3 C2 H2 108.340 3.000
XYL C3 C2 O2 109.470 3.000
XYL C3 C2 C1 111.000 3.000
XYL H2 C2 O2 109.470 3.000
XYL H2 C2 C1 108.340 3.000
XYL O2 C2 C1 109.470 3.000
XYL C2 O2 HO2 109.470 3.000
XYL C2 C1 H11 109.470 3.000
XYL C2 C1 H12 109.470 3.000
XYL C2 C1 O1 109.470 3.000
XYL H11 C1 H12 107.900 3.000
XYL H11 C1 O1 109.470 3.000
XYL H12 C1 O1 109.470 3.000
XYL C1 O1 HO1 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
XYL var_1 HO5 O5 C5 C4 -179.965 20.000 1
XYL var_2 O5 C5 C4 C3 179.999 20.000 3
XYL var_3 C5 C4 O4 HO4 60.040 20.000 1
XYL var_4 C5 C4 C3 C2 180.000 20.000 3
XYL var_5 C4 C3 O3 HO3 -60.065 20.000 1
XYL var_6 C4 C3 C2 C1 180.000 20.000 3
XYL var_7 C3 C2 O2 HO2 60.040 20.000 1
XYL var_8 C3 C2 C1 O1 -179.999 20.000 3
XYL var_9 C2 C1 O1 HO1 179.965 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
XYL chir_01 C2 C1 C3 O2 negativ
XYL chir_02 C3 C2 C4 O3 positiv
XYL chir_03 C4 C3 C5 O4 negativ
# ------------------------------------------------------
|
