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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
2GS 2GS '2-O-METHYL-ALPHA-D-GALACTOPYRANOSE ' non-polymer 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2GS
#
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
2GS O6 O OH1 0.000 0.000 0.000 0.000
2GS HO6 H H 0.000 -0.389 -0.597 0.653
2GS C6 C CH2 0.000 -1.035 0.693 -0.675
2GS H61 H H 0.000 -0.853 0.672 -1.752
2GS H62 H H 0.000 -1.071 1.729 -0.334
2GS C5 C CH1 0.000 -2.364 0.006 -0.367
2GS H5 H H 0.000 -2.287 -1.008 -0.783
2GS O5 O O2 0.000 -2.556 -0.155 1.044
2GS C1 C CH1 0.000 -2.869 1.049 1.744
2GS H1 H H 0.000 -2.046 1.765 1.613
2GS O1 O OH1 0.000 -3.039 0.784 3.136
2GS HO1 H H 0.000 -3.096 -0.170 3.277
2GS C4 C CH1 0.000 -3.605 0.639 -1.016
2GS H4 H H 0.000 -4.418 -0.097 -0.953
2GS O4 O OH1 0.000 -3.392 0.917 -2.394
2GS HO4 H H 0.000 -3.116 0.108 -2.844
2GS C3 C CH1 0.000 -4.082 1.907 -0.297
2GS H3 H H 0.000 -5.079 2.177 -0.673
2GS O3 O OH1 0.000 -3.187 2.990 -0.536
2GS HO3 H H 0.000 -3.652 3.826 -0.399
2GS C2 C CH1 0.000 -4.165 1.672 1.210
2GS H2 H H 0.000 -4.329 2.636 1.712
2GS O2 O O2 0.000 -5.269 0.810 1.493
2GS C7 C CH3 0.000 -6.495 1.377 1.056
2GS H73 H H 0.000 -6.411 2.432 1.046
2GS H72 H H 0.000 -6.715 1.030 0.080
2GS H71 H H 0.000 -7.271 1.090 1.716
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
2GS O6 n/a C6 START
2GS HO6 O6 . .
2GS C6 O6 C5 .
2GS H61 C6 . .
2GS H62 C6 . .
2GS C5 C6 C4 .
2GS H5 C5 . .
2GS O5 C5 C1 .
2GS C1 O5 O1 .
2GS H1 C1 . .
2GS O1 C1 HO1 .
2GS HO1 O1 . .
2GS C4 C5 C3 .
2GS H4 C4 . .
2GS O4 C4 HO4 .
2GS HO4 O4 . .
2GS C3 C4 C2 .
2GS H3 C3 . .
2GS O3 C3 HO3 .
2GS HO3 O3 . .
2GS C2 C3 O2 .
2GS H2 C2 . .
2GS O2 C2 C7 .
2GS C7 O2 H71 .
2GS H73 C7 . .
2GS H72 C7 . .
2GS H71 C7 . END
2GS C1 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
2GS C1 O5 single 1.426 0.020
2GS C1 C2 single 1.524 0.020
2GS O1 C1 single 1.432 0.020
2GS H1 C1 single 1.099 0.020
2GS O2 C2 single 1.426 0.020
2GS C2 C3 single 1.524 0.020
2GS H2 C2 single 1.099 0.020
2GS C3 C4 single 1.524 0.020
2GS O3 C3 single 1.432 0.020
2GS H3 C3 single 1.099 0.020
2GS O4 C4 single 1.432 0.020
2GS C4 C5 single 1.524 0.020
2GS H4 C4 single 1.099 0.020
2GS O5 C5 single 1.426 0.020
2GS C5 C6 single 1.524 0.020
2GS H5 C5 single 1.099 0.020
2GS C6 O6 single 1.432 0.020
2GS H61 C6 single 1.092 0.020
2GS H62 C6 single 1.092 0.020
2GS C7 O2 single 1.426 0.020
2GS H71 C7 single 1.059 0.020
2GS H72 C7 single 1.059 0.020
2GS H73 C7 single 1.059 0.020
2GS HO1 O1 single 0.967 0.020
2GS HO3 O3 single 0.967 0.020
2GS HO4 O4 single 0.967 0.020
2GS 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
2GS HO6 O6 C6 109.470 3.000
2GS O6 C6 H61 109.470 3.000
2GS O6 C6 H62 109.470 3.000
2GS O6 C6 C5 109.470 3.000
2GS H61 C6 H62 107.900 3.000
2GS H61 C6 C5 109.470 3.000
2GS H62 C6 C5 109.470 3.000
2GS C6 C5 H5 108.340 3.000
2GS C6 C5 O5 109.470 3.000
2GS C6 C5 C4 111.000 3.000
2GS H5 C5 O5 109.470 3.000
2GS H5 C5 C4 108.340 3.000
2GS O5 C5 C4 109.470 3.000
2GS C5 O5 C1 111.800 3.000
2GS O5 C1 H1 109.470 3.000
2GS O5 C1 O1 109.470 3.000
2GS O5 C1 C2 109.470 3.000
2GS H1 C1 O1 109.470 3.000
2GS H1 C1 C2 108.340 3.000
2GS O1 C1 C2 109.470 3.000
2GS C1 O1 HO1 109.470 3.000
2GS C5 C4 H4 108.340 3.000
2GS C5 C4 O4 109.470 3.000
2GS C5 C4 C3 111.000 3.000
2GS H4 C4 O4 109.470 3.000
2GS H4 C4 C3 108.340 3.000
2GS O4 C4 C3 109.470 3.000
2GS C4 O4 HO4 109.470 3.000
2GS C4 C3 H3 108.340 3.000
2GS C4 C3 O3 109.470 3.000
2GS C4 C3 C2 111.000 3.000
2GS H3 C3 O3 109.470 3.000
2GS H3 C3 C2 108.340 3.000
2GS O3 C3 C2 109.470 3.000
2GS C3 O3 HO3 109.470 3.000
2GS C3 C2 H2 108.340 3.000
2GS C3 C2 O2 109.470 3.000
2GS C3 C2 C1 111.000 3.000
2GS H2 C2 O2 109.470 3.000
2GS H2 C2 C1 108.340 3.000
2GS O2 C2 C1 109.470 3.000
2GS C2 O2 C7 111.800 3.000
2GS O2 C7 H73 109.470 3.000
2GS O2 C7 H72 109.470 3.000
2GS O2 C7 H71 109.470 3.000
2GS H73 C7 H72 109.470 3.000
2GS H73 C7 H71 109.470 3.000
2GS H72 C7 H71 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
2GS var_1 HO6 O6 C6 C5 -13.487 20.000 1
2GS var_2 O6 C6 C5 C4 179.551 20.000 3
2GS var_3 C6 C5 O5 C1 60.000 20.000 1
2GS var_4 C5 O5 C1 O1 180.000 20.000 1
2GS var_5 O5 C1 C2 C3 -60.000 20.000 3
2GS var_6 O5 C1 O1 HO1 -12.216 20.000 1
2GS var_7 C6 C5 C4 C3 -90.000 20.000 3
2GS var_8 C5 C4 O4 HO4 55.130 20.000 1
2GS var_9 C5 C4 C3 C2 -60.000 20.000 3
2GS var_10 C4 C3 O3 HO3 157.351 20.000 1
2GS var_11 C4 C3 C2 O2 -60.000 20.000 3
2GS var_12 C3 C2 O2 C7 -60.019 20.000 1
2GS var_13 C2 O2 C7 H71 -146.473 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
2GS chir_01 C1 C2 O1 O5 negativ
2GS chir_02 C2 C1 C3 O2 negativ
2GS chir_03 C3 C2 C4 O3 positiv
2GS chir_04 C4 C3 C5 O4 positiv
2GS chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
