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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
SGS SGS '"(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4' pyranose 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGS
#
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
SGS C1 C CH1 0.000 0.000 0.000 0.000
SGS H18 H H 0.000 0.094 0.469 0.989
SGS O1 O O2 -0.500 -1.196 -0.839 -0.009
SGS C13 C C 0.000 -2.198 -0.178 0.343
SGS O32 O O -0.500 -2.077 1.031 0.640
SGS C21 C C1 0.000 -3.471 -0.799 0.406
SGS H1 H H 0.000 -3.575 -1.840 0.150
SGS C25 C C1 0.000 -4.553 -0.084 0.785
SGS H2 H H 0.000 -4.449 0.957 1.040
SGS C26 C CR6 0.000 -5.872 -0.727 0.850
SGS C31 C CR16 0.000 -6.011 -2.081 0.519
SGS H4 H H 0.000 -5.145 -2.656 0.214
SGS C30 C CR6 0.000 -7.253 -2.682 0.581
SGS O37 O O2 0.000 -7.387 -3.996 0.259
SGS C38 C CH3 0.000 -6.087 -4.470 -0.096
SGS H12 H H 0.000 -5.430 -4.350 0.727
SGS H11 H H 0.000 -6.143 -5.496 -0.355
SGS H10 H H 0.000 -5.722 -3.917 -0.922
SGS C29 C CR6 0.000 -8.365 -1.946 0.978
SGS O35 O OH1 0.000 -9.586 -2.541 1.038
SGS H9 H H 0.000 -9.719 -2.914 1.921
SGS C28 C CR6 0.000 -8.234 -0.598 1.303
SGS C27 C CR16 0.000 -6.994 0.011 1.244
SGS H3 H H 0.000 -6.891 1.058 1.502
SGS O5A O O2 0.000 -9.324 0.119 1.686
SGS C7 C CH3 0.000 -8.872 1.447 1.956
SGS H5 H H 0.000 -9.691 2.045 2.260
SGS H6 H H 0.000 -8.147 1.424 2.728
SGS H7 H H 0.000 -8.440 1.859 1.080
SGS C2 C CH1 0.000 1.282 -0.780 -0.298
SGS H17 H H 0.000 1.223 -1.215 -1.305
SGS O13 O OH1 0.000 1.442 -1.822 0.667
SGS H22 H H 0.000 0.688 -2.425 0.617
SGS C3 C CH1 0.000 2.478 0.178 -0.221
SGS H16 H H 0.000 2.601 0.533 0.812
SGS O3 O OH1 0.000 3.665 -0.499 -0.641
SGS H20 H H 0.000 3.831 -1.250 -0.055
SGS C4 C CH1 0.000 2.210 1.370 -1.147
SGS H15 H H 0.000 2.191 1.027 -2.191
SGS O4 O OH1 0.000 3.240 2.346 -0.982
SGS H19 H H 0.000 4.094 1.954 -1.210
SGS C5 C CH1 0.000 0.857 1.987 -0.787
SGS H31 H H 0.000 0.869 2.307 0.264
SGS C6 C CH2 0.000 0.597 3.197 -1.685
SGS H32 H H 0.000 0.494 2.866 -2.721
SGS H33 H H 0.000 1.435 3.894 -1.609
SGS O6 O OH1 0.000 -0.606 3.849 -1.270
SGS H34 H H 0.000 -0.770 4.614 -1.838
SGS O5 O O2 0.000 -0.179 1.024 -0.977
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
SGS C1 n/a C2 START
SGS H18 C1 . .
SGS O1 C1 C13 .
SGS C13 O1 C21 .
SGS O32 C13 . .
SGS C21 C13 C25 .
SGS H1 C21 . .
SGS C25 C21 C26 .
SGS H2 C25 . .
SGS C26 C25 C31 .
SGS C31 C26 C30 .
SGS H4 C31 . .
SGS C30 C31 C29 .
SGS O37 C30 C38 .
SGS C38 O37 H10 .
SGS H12 C38 . .
SGS H11 C38 . .
SGS H10 C38 . .
SGS C29 C30 C28 .
SGS O35 C29 H9 .
SGS H9 O35 . .
SGS C28 C29 O5A .
SGS C27 C28 H3 .
SGS H3 C27 . .
SGS O5A C28 C7 .
SGS C7 O5A H7 .
SGS H5 C7 . .
SGS H6 C7 . .
SGS H7 C7 . .
SGS C2 C1 C3 .
SGS H17 C2 . .
SGS O13 C2 H22 .
SGS H22 O13 . .
SGS C3 C2 C4 .
SGS H16 C3 . .
SGS O3 C3 H20 .
SGS H20 O3 . .
SGS C4 C3 C5 .
SGS H15 C4 . .
SGS O4 C4 H19 .
SGS H19 O4 . .
SGS C5 C4 O5 .
SGS H31 C5 . .
SGS C6 C5 O6 .
SGS H32 C6 . .
SGS H33 C6 . .
SGS O6 C6 H34 .
SGS H34 O6 . .
SGS O5 C5 . END
SGS O5 C1 . ADD
SGS C26 C27 . 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
SGS O5 C1 single 1.426 0.020
SGS O5 C5 single 1.426 0.020
SGS O1 C1 single 1.426 0.020
SGS C2 C1 single 1.524 0.020
SGS H18 C1 single 1.099 0.020
SGS C13 O1 deloc 1.454 0.020
SGS O32 C13 deloc 1.220 0.020
SGS C21 C13 single 1.475 0.020
SGS C25 C21 double 1.330 0.020
SGS H1 C21 single 1.077 0.020
SGS C26 C25 single 1.480 0.020
SGS H2 C25 single 1.077 0.020
SGS C26 C27 single 1.390 0.020
SGS C31 C26 double 1.390 0.020
SGS C27 C28 double 1.390 0.020
SGS H3 C27 single 1.083 0.020
SGS O5A C28 single 1.370 0.020
SGS C28 C29 single 1.487 0.020
SGS C7 O5A single 1.426 0.020
SGS H7 C7 single 1.059 0.020
SGS H6 C7 single 1.059 0.020
SGS H5 C7 single 1.059 0.020
SGS O35 C29 single 1.362 0.020
SGS C29 C30 double 1.487 0.020
SGS H9 O35 single 0.967 0.020
SGS O37 C30 single 1.370 0.020
SGS C30 C31 single 1.390 0.020
SGS C38 O37 single 1.426 0.020
SGS H10 C38 single 1.059 0.020
SGS H11 C38 single 1.059 0.020
SGS H12 C38 single 1.059 0.020
SGS H4 C31 single 1.083 0.020
SGS O13 C2 single 1.432 0.020
SGS C3 C2 single 1.524 0.020
SGS H17 C2 single 1.099 0.020
SGS H22 O13 single 0.967 0.020
SGS O3 C3 single 1.432 0.020
SGS C4 C3 single 1.524 0.020
SGS H16 C3 single 1.099 0.020
SGS H20 O3 single 0.967 0.020
SGS O4 C4 single 1.432 0.020
SGS C5 C4 single 1.524 0.020
SGS H15 C4 single 1.099 0.020
SGS H19 O4 single 0.967 0.020
SGS C6 C5 single 1.524 0.020
SGS H31 C5 single 1.099 0.020
SGS O6 C6 single 1.432 0.020
SGS H32 C6 single 1.092 0.020
SGS H33 C6 single 1.092 0.020
SGS H34 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
SGS H18 C1 O1 109.470 3.000
SGS H18 C1 C2 108.340 3.000
SGS O1 C1 C2 109.470 3.000
SGS H18 C1 O5 109.470 3.000
SGS O1 C1 O5 109.470 3.000
SGS C2 C1 O5 109.470 3.000
SGS C1 O1 C13 111.800 3.000
SGS O1 C13 O32 119.000 3.000
SGS O1 C13 C21 120.000 3.000
SGS O32 C13 C21 120.500 3.000
SGS C13 C21 H1 120.000 3.000
SGS C13 C21 C25 120.000 3.000
SGS H1 C21 C25 120.000 3.000
SGS C21 C25 H2 120.000 3.000
SGS C21 C25 C26 120.000 3.000
SGS H2 C25 C26 120.000 3.000
SGS C25 C26 C31 120.000 3.000
SGS C25 C26 C27 120.000 3.000
SGS C31 C26 C27 120.000 3.000
SGS C26 C31 H4 120.000 3.000
SGS C26 C31 C30 120.000 3.000
SGS H4 C31 C30 120.000 3.000
SGS C31 C30 O37 120.000 3.000
SGS C31 C30 C29 120.000 3.000
SGS O37 C30 C29 120.000 3.000
SGS C30 O37 C38 120.000 3.000
SGS O37 C38 H12 109.470 3.000
SGS O37 C38 H11 109.470 3.000
SGS O37 C38 H10 109.470 3.000
SGS H12 C38 H11 109.470 3.000
SGS H12 C38 H10 109.470 3.000
SGS H11 C38 H10 109.470 3.000
SGS C30 C29 O35 120.000 3.000
SGS C30 C29 C28 120.000 3.000
SGS O35 C29 C28 120.000 3.000
SGS C29 O35 H9 109.470 3.000
SGS C29 C28 C27 120.000 3.000
SGS C29 C28 O5A 120.000 3.000
SGS C27 C28 O5A 120.000 3.000
SGS C28 C27 H3 120.000 3.000
SGS C28 C27 C26 120.000 3.000
SGS H3 C27 C26 120.000 3.000
SGS C28 O5A C7 120.000 3.000
SGS O5A C7 H5 109.470 3.000
SGS O5A C7 H6 109.470 3.000
SGS O5A C7 H7 109.470 3.000
SGS H5 C7 H6 109.470 3.000
SGS H5 C7 H7 109.470 3.000
SGS H6 C7 H7 109.470 3.000
SGS C1 C2 H17 108.340 3.000
SGS C1 C2 O13 109.470 3.000
SGS C1 C2 C3 111.000 3.000
SGS H17 C2 O13 109.470 3.000
SGS H17 C2 C3 108.340 3.000
SGS O13 C2 C3 109.470 3.000
SGS C2 O13 H22 109.470 3.000
SGS C2 C3 H16 108.340 3.000
SGS C2 C3 O3 109.470 3.000
SGS C2 C3 C4 111.000 3.000
SGS H16 C3 O3 109.470 3.000
SGS H16 C3 C4 108.340 3.000
SGS O3 C3 C4 109.470 3.000
SGS C3 O3 H20 109.470 3.000
SGS C3 C4 H15 108.340 3.000
SGS C3 C4 O4 109.470 3.000
SGS C3 C4 C5 111.000 3.000
SGS H15 C4 O4 109.470 3.000
SGS H15 C4 C5 108.340 3.000
SGS O4 C4 C5 109.470 3.000
SGS C4 O4 H19 109.470 3.000
SGS C4 C5 H31 108.340 3.000
SGS C4 C5 C6 111.000 3.000
SGS C4 C5 O5 109.470 3.000
SGS H31 C5 C6 108.340 3.000
SGS H31 C5 O5 109.470 3.000
SGS C6 C5 O5 109.470 3.000
SGS C5 C6 H32 109.470 3.000
SGS C5 C6 H33 109.470 3.000
SGS C5 C6 O6 109.470 3.000
SGS H32 C6 H33 107.900 3.000
SGS H32 C6 O6 109.470 3.000
SGS H33 C6 O6 109.470 3.000
SGS C6 O6 H34 109.470 3.000
SGS C5 O5 C1 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
SGS var_1 C2 C1 O1 C13 174.726 20.000 1
SGS var_2 C1 O1 C13 C21 -179.996 20.000 1
SGS var_3 O1 C13 C21 C25 -179.928 20.000 1
SGS CONST_1 C13 C21 C25 C26 -179.989 0.000 0
SGS var_4 C21 C25 C26 C31 -0.003 20.000 1
SGS CONST_2 C25 C26 C27 C28 180.000 0.000 0
SGS CONST_3 C25 C26 C31 C30 180.000 0.000 0
SGS CONST_4 C26 C31 C30 C29 0.000 0.000 0
SGS var_5 C31 C30 O37 C38 0.042 20.000 1
SGS var_6 C30 O37 C38 H10 -60.026 20.000 1
SGS CONST_5 C31 C30 C29 C28 0.000 0.000 0
SGS var_7 C30 C29 O35 H9 89.993 20.000 1
SGS CONST_6 C30 C29 C28 O5A 180.000 0.000 0
SGS CONST_7 C29 C28 C27 C26 0.000 0.000 0
SGS var_8 C29 C28 O5A C7 179.681 20.000 1
SGS var_9 C28 O5A C7 H7 60.033 20.000 1
SGS var_10 O1 C1 C2 C3 180.000 20.000 3
SGS var_11 C1 C2 O13 H22 60.516 20.000 1
SGS var_12 C1 C2 C3 C4 -60.000 20.000 3
SGS var_13 C2 C3 O3 H20 -60.830 20.000 1
SGS var_14 C2 C3 C4 C5 60.000 20.000 3
SGS var_15 C3 C4 O4 H19 60.411 20.000 1
SGS var_16 C3 C4 C5 O5 -60.000 20.000 3
SGS var_17 C4 C5 C6 O6 -174.688 20.000 3
SGS var_18 C5 C6 O6 H34 -179.990 20.000 1
SGS var_19 C4 C5 O5 C1 60.000 20.000 1
SGS var_20 C5 O5 C1 C2 -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
SGS chir_01 C1 O5 O1 C2 negativ
SGS chir_02 C2 C1 O13 C3 positiv
SGS chir_03 C3 C2 O3 C4 negativ
SGS chir_04 C4 C3 O4 C5 positiv
SGS chir_05 C5 O5 C4 C6 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
SGS plan-1 C13 0.020
SGS plan-1 O1 0.020
SGS plan-1 O32 0.020
SGS plan-1 C21 0.020
SGS plan-1 H1 0.020
SGS plan-2 C21 0.020
SGS plan-2 C13 0.020
SGS plan-2 C25 0.020
SGS plan-2 H1 0.020
SGS plan-2 C26 0.020
SGS plan-2 H2 0.020
SGS plan-3 C26 0.020
SGS plan-3 C25 0.020
SGS plan-3 C27 0.020
SGS plan-3 C31 0.020
SGS plan-3 C28 0.020
SGS plan-3 C29 0.020
SGS plan-3 C30 0.020
SGS plan-3 H3 0.020
SGS plan-3 O5A 0.020
SGS plan-3 O35 0.020
SGS plan-3 O37 0.020
SGS plan-3 H4 0.020
SGS plan-3 H2 0.020
# ------------------------------------------------------
|
