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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
XTG XTG '4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYL' non-polymer 53 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XTG
#
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
XTG O11 O O 0.000 0.000 0.000 0.000
XTG N1 N N 1.000 -0.350 1.166 -0.019
XTG O10 O O -1.000 0.458 2.041 -0.274
XTG C12 C CR6 0.000 -1.758 1.520 0.269
XTG C13 C CR16 0.000 -2.155 2.845 0.248
XTG H13 H H 0.000 -1.436 3.622 0.022
XTG C17 C CR16 0.000 -2.675 0.526 0.558
XTG H17 H H 0.000 -2.363 -0.511 0.569
XTG C16 C CR16 0.000 -3.989 0.855 0.831
XTG H16 H H 0.000 -4.704 0.077 1.066
XTG C15 C CR6 0.000 -4.390 2.182 0.804
XTG C14 C CR16 0.000 -3.469 3.177 0.515
XTG H14 H H 0.000 -3.780 4.215 0.498
XTG O1 O O2 0.000 -5.684 2.507 1.068
XTG C1 C CH1 0.000 -6.373 1.282 1.325
XTG H1 H H 0.000 -5.858 0.734 2.127
XTG C2 C CH1 0.000 -7.808 1.590 1.760
XTG H2 H H 0.000 -8.332 2.118 0.951
XTG O2 O OH1 0.000 -7.789 2.408 2.930
XTG HO2 H H 0.000 -7.328 3.235 2.737
XTG C3 C CH1 0.000 -8.530 0.273 2.064
XTG H3 H H 0.000 -8.071 -0.206 2.941
XTG O3 O OH1 0.000 -9.911 0.532 2.328
XTG HO3 H H 0.000 -9.988 1.124 3.088
XTG C4 C CH1 0.000 -8.401 -0.650 0.848
XTG H4 H H 0.000 -8.950 -0.220 -0.001
XTG O4 O OH1 0.000 -8.938 -1.936 1.163
XTG HO4 H H 0.000 -9.871 -1.846 1.401
XTG C5 C CH1 0.000 -6.920 -0.789 0.483
XTG H5 H H 0.000 -6.369 -1.197 1.342
XTG O5 O O2 0.000 -6.387 0.488 0.141
XTG C6 C CH2 0.000 -6.777 -1.737 -0.709
XTG H61 H H 0.000 -7.249 -1.291 -1.587
XTG H62 H H 0.000 -7.264 -2.687 -0.478
XTG S6 S S2 0.000 -5.018 -2.023 -1.046
XTG C7 C CH1 0.000 -5.147 -3.147 -2.463
XTG H7 H H 0.000 -5.846 -3.960 -2.222
XTG C8 C CH1 0.000 -3.769 -3.736 -2.772
XTG H8 H H 0.000 -3.392 -4.272 -1.890
XTG O6 O OH1 0.000 -2.865 -2.682 -3.114
XTG HO6 H H 0.000 -2.793 -2.067 -2.372
XTG C9 C CH1 0.000 -3.892 -4.710 -3.951
XTG H9 H H 0.000 -2.892 -5.048 -4.257
XTG O7 O OH1 0.000 -4.681 -5.836 -3.562
XTG HO7 H H 0.000 -4.757 -6.448 -4.306
XTG C10 C CH1 0.000 -4.568 -3.981 -5.118
XTG H10 H H 0.000 -4.769 -4.694 -5.930
XTG O8 O OH1 0.000 -3.710 -2.942 -5.595
XTG HO8 H H 0.000 -4.140 -2.482 -6.329
XTG C11 C CH2 0.000 -5.887 -3.375 -4.632
XTG H112 H H 0.000 -6.530 -4.170 -4.249
XTG H111 H H 0.000 -6.384 -2.877 -5.468
XTG O9 O O2 0.000 -5.630 -2.427 -3.597
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
XTG O11 n/a N1 START
XTG N1 O11 C12 .
XTG O10 N1 . .
XTG C12 N1 C17 .
XTG C13 C12 H13 .
XTG H13 C13 . .
XTG C17 C12 C16 .
XTG H17 C17 . .
XTG C16 C17 C15 .
XTG H16 C16 . .
XTG C15 C16 O1 .
XTG C14 C15 H14 .
XTG H14 C14 . .
XTG O1 C15 C1 .
XTG C1 O1 C2 .
XTG H1 C1 . .
XTG C2 C1 C3 .
XTG H2 C2 . .
XTG O2 C2 HO2 .
XTG HO2 O2 . .
XTG C3 C2 C4 .
XTG H3 C3 . .
XTG O3 C3 HO3 .
XTG HO3 O3 . .
XTG C4 C3 C5 .
XTG H4 C4 . .
XTG O4 C4 HO4 .
XTG HO4 O4 . .
XTG C5 C4 C6 .
XTG H5 C5 . .
XTG O5 C5 . .
XTG C6 C5 S6 .
XTG H61 C6 . .
XTG H62 C6 . .
XTG S6 C6 C7 .
XTG C7 S6 C8 .
XTG H7 C7 . .
XTG C8 C7 C9 .
XTG H8 C8 . .
XTG O6 C8 HO6 .
XTG HO6 O6 . .
XTG C9 C8 C10 .
XTG H9 C9 . .
XTG O7 C9 HO7 .
XTG HO7 O7 . .
XTG C10 C9 C11 .
XTG H10 C10 . .
XTG O8 C10 HO8 .
XTG HO8 O8 . .
XTG C11 C10 O9 .
XTG H112 C11 . .
XTG H111 C11 . .
XTG O9 C11 . END
XTG C14 C13 . ADD
XTG C1 O5 . ADD
XTG C7 O9 . 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
XTG C14 C13 double 1.390 0.020
XTG C14 C15 single 1.390 0.020
XTG H14 C14 single 1.083 0.020
XTG C13 C12 single 1.390 0.020
XTG H13 C13 single 1.083 0.020
XTG C12 N1 single 1.400 0.020
XTG C17 C12 double 1.390 0.020
XTG O10 N1 single 1.400 0.020
XTG N1 O11 double 1.220 0.020
XTG C16 C17 single 1.390 0.020
XTG H17 C17 single 1.083 0.020
XTG C15 C16 double 1.390 0.020
XTG H16 C16 single 1.083 0.020
XTG O1 C15 single 1.370 0.020
XTG C1 O1 single 1.426 0.020
XTG C1 O5 single 1.426 0.020
XTG C2 C1 single 1.524 0.020
XTG H1 C1 single 1.099 0.020
XTG O5 C5 single 1.426 0.020
XTG O2 C2 single 1.432 0.020
XTG C3 C2 single 1.524 0.020
XTG H2 C2 single 1.099 0.020
XTG HO2 O2 single 0.967 0.020
XTG O3 C3 single 1.432 0.020
XTG C4 C3 single 1.524 0.020
XTG H3 C3 single 1.099 0.020
XTG HO3 O3 single 0.967 0.020
XTG O4 C4 single 1.432 0.020
XTG C5 C4 single 1.524 0.020
XTG H4 C4 single 1.099 0.020
XTG HO4 O4 single 0.967 0.020
XTG C6 C5 single 1.524 0.020
XTG H5 C5 single 1.099 0.020
XTG S6 C6 single 1.762 0.020
XTG H61 C6 single 1.092 0.020
XTG H62 C6 single 1.092 0.020
XTG C7 S6 single 1.765 0.020
XTG C7 O9 single 1.426 0.020
XTG C8 C7 single 1.524 0.020
XTG H7 C7 single 1.099 0.020
XTG O9 C11 single 1.426 0.020
XTG C11 C10 single 1.524 0.020
XTG H111 C11 single 1.092 0.020
XTG H112 C11 single 1.092 0.020
XTG O8 C10 single 1.432 0.020
XTG C10 C9 single 1.524 0.020
XTG H10 C10 single 1.099 0.020
XTG HO8 O8 single 0.967 0.020
XTG O7 C9 single 1.432 0.020
XTG C9 C8 single 1.524 0.020
XTG H9 C9 single 1.099 0.020
XTG HO7 O7 single 0.967 0.020
XTG O6 C8 single 1.432 0.020
XTG H8 C8 single 1.099 0.020
XTG HO6 O6 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
XTG O11 N1 O10 120.000 3.000
XTG O11 N1 C12 120.000 3.000
XTG O10 N1 C12 120.000 3.000
XTG N1 C12 C13 120.000 3.000
XTG N1 C12 C17 120.000 3.000
XTG C13 C12 C17 120.000 3.000
XTG C12 C13 H13 120.000 3.000
XTG C12 C13 C14 120.000 3.000
XTG H13 C13 C14 120.000 3.000
XTG C12 C17 H17 120.000 3.000
XTG C12 C17 C16 120.000 3.000
XTG H17 C17 C16 120.000 3.000
XTG C17 C16 H16 120.000 3.000
XTG C17 C16 C15 120.000 3.000
XTG H16 C16 C15 120.000 3.000
XTG C16 C15 C14 120.000 3.000
XTG C16 C15 O1 120.000 3.000
XTG C14 C15 O1 120.000 3.000
XTG C15 C14 H14 120.000 3.000
XTG C15 C14 C13 120.000 3.000
XTG H14 C14 C13 120.000 3.000
XTG C15 O1 C1 120.000 3.000
XTG O1 C1 H1 109.470 3.000
XTG O1 C1 C2 109.470 3.000
XTG O1 C1 O5 109.470 3.000
XTG H1 C1 C2 108.340 3.000
XTG H1 C1 O5 109.470 3.000
XTG C2 C1 O5 109.470 3.000
XTG C1 C2 H2 108.340 3.000
XTG C1 C2 O2 109.470 3.000
XTG C1 C2 C3 111.000 3.000
XTG H2 C2 O2 109.470 3.000
XTG H2 C2 C3 108.340 3.000
XTG O2 C2 C3 109.470 3.000
XTG C2 O2 HO2 109.470 3.000
XTG C2 C3 H3 108.340 3.000
XTG C2 C3 O3 109.470 3.000
XTG C2 C3 C4 111.000 3.000
XTG H3 C3 O3 109.470 3.000
XTG H3 C3 C4 108.340 3.000
XTG O3 C3 C4 109.470 3.000
XTG C3 O3 HO3 109.470 3.000
XTG C3 C4 H4 108.340 3.000
XTG C3 C4 O4 109.470 3.000
XTG C3 C4 C5 111.000 3.000
XTG H4 C4 O4 109.470 3.000
XTG H4 C4 C5 108.340 3.000
XTG O4 C4 C5 109.470 3.000
XTG C4 O4 HO4 109.470 3.000
XTG C4 C5 H5 108.340 3.000
XTG C4 C5 O5 109.470 3.000
XTG C4 C5 C6 111.000 3.000
XTG H5 C5 O5 109.470 3.000
XTG H5 C5 C6 108.340 3.000
XTG O5 C5 C6 109.470 3.000
XTG C5 O5 C1 111.800 3.000
XTG C5 C6 H61 109.470 3.000
XTG C5 C6 H62 109.470 3.000
XTG C5 C6 S6 109.500 3.000
XTG H61 C6 H62 107.900 3.000
XTG H61 C6 S6 109.500 3.000
XTG H62 C6 S6 109.500 3.000
XTG C6 S6 C7 99.999 3.000
XTG S6 C7 H7 109.500 3.000
XTG S6 C7 C8 109.500 3.000
XTG S6 C7 O9 109.500 3.000
XTG H7 C7 C8 108.340 3.000
XTG H7 C7 O9 109.470 3.000
XTG C8 C7 O9 109.470 3.000
XTG C7 C8 H8 108.340 3.000
XTG C7 C8 O6 109.470 3.000
XTG C7 C8 C9 111.000 3.000
XTG H8 C8 O6 109.470 3.000
XTG H8 C8 C9 108.340 3.000
XTG O6 C8 C9 109.470 3.000
XTG C8 O6 HO6 109.470 3.000
XTG C8 C9 H9 108.340 3.000
XTG C8 C9 O7 109.470 3.000
XTG C8 C9 C10 111.000 3.000
XTG H9 C9 O7 109.470 3.000
XTG H9 C9 C10 108.340 3.000
XTG O7 C9 C10 109.470 3.000
XTG C9 O7 HO7 109.470 3.000
XTG C9 C10 H10 108.340 3.000
XTG C9 C10 O8 109.470 3.000
XTG C9 C10 C11 111.000 3.000
XTG H10 C10 O8 109.470 3.000
XTG H10 C10 C11 108.340 3.000
XTG O8 C10 C11 109.470 3.000
XTG C10 O8 HO8 109.470 3.000
XTG C10 C11 H112 109.470 3.000
XTG C10 C11 H111 109.470 3.000
XTG C10 C11 O9 109.470 3.000
XTG H112 C11 H111 107.900 3.000
XTG H112 C11 O9 109.470 3.000
XTG H111 C11 O9 109.470 3.000
XTG C11 O9 C7 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
XTG var_1 O11 N1 C12 C17 -0.033 20.000 1
XTG CONST_1 N1 C12 C13 C14 180.000 0.000 0
XTG CONST_2 N1 C12 C17 C16 180.000 0.000 0
XTG CONST_3 C12 C17 C16 C15 0.000 0.000 0
XTG CONST_4 C17 C16 C15 O1 180.000 0.000 0
XTG CONST_5 C16 C15 C14 C13 0.000 0.000 0
XTG CONST_6 C15 C14 C13 C12 0.000 0.000 0
XTG var_2 C16 C15 O1 C1 -0.311 20.000 1
XTG var_3 C15 O1 C1 C2 174.673 20.000 1
XTG var_4 O1 C1 O5 C5 180.000 20.000 1
XTG var_5 O1 C1 C2 C3 180.000 20.000 3
XTG var_6 C1 C2 O2 HO2 60.020 20.000 1
XTG var_7 C1 C2 C3 C4 -60.000 20.000 3
XTG var_8 C2 C3 O3 HO3 -59.947 20.000 1
XTG var_9 C2 C3 C4 C5 60.000 20.000 3
XTG var_10 C3 C4 O4 HO4 59.956 20.000 1
XTG var_11 C3 C4 C5 C6 180.000 20.000 3
XTG var_12 C4 C5 O5 C1 60.000 20.000 1
XTG var_13 C4 C5 C6 S6 -174.814 20.000 3
XTG var_14 C5 C6 S6 C7 -179.998 20.000 1
XTG var_15 C6 S6 C7 C8 -169.719 20.000 1
XTG var_16 S6 C7 O9 C11 180.000 20.000 1
XTG var_17 S6 C7 C8 C9 180.000 20.000 3
XTG var_18 C7 C8 O6 HO6 59.996 20.000 1
XTG var_19 C7 C8 C9 C10 60.000 20.000 3
XTG var_20 C8 C9 O7 HO7 -179.981 20.000 1
XTG var_21 C8 C9 C10 C11 -60.000 20.000 3
XTG var_22 C9 C10 O8 HO8 -179.804 20.000 1
XTG var_23 C9 C10 C11 O9 60.000 20.000 3
XTG var_24 C10 C11 O9 C7 -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
XTG chir_01 C1 O1 O5 C2 positiv
XTG chir_02 C2 C1 O2 C3 positiv
XTG chir_03 C3 C2 O3 C4 negativ
XTG chir_04 C4 C3 O4 C5 positiv
XTG chir_05 C5 O5 C4 C6 negativ
XTG chir_06 C7 S6 O9 C8 negativ
XTG chir_07 C10 C11 O8 C9 negativ
XTG chir_08 C9 C10 O7 C8 positiv
XTG chir_09 C8 C7 C9 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
XTG plan-1 C14 0.020
XTG plan-1 C13 0.020
XTG plan-1 C15 0.020
XTG plan-1 H14 0.020
XTG plan-1 C12 0.020
XTG plan-1 C17 0.020
XTG plan-1 C16 0.020
XTG plan-1 H13 0.020
XTG plan-1 N1 0.020
XTG plan-1 H17 0.020
XTG plan-1 H16 0.020
XTG plan-1 O1 0.020
XTG plan-2 N1 0.020
XTG plan-2 C12 0.020
XTG plan-2 O10 0.020
XTG plan-2 O11 0.020
# ------------------------------------------------------
|
