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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
GLS GLS 'BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN ' pyranose 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLS
#
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
GLS C1 C CT 0.000 0.000 0.000 0.000
GLS C7 C CR5 0.000 -0.143 1.498 -0.137
GLS N1 N NR15 0.000 0.766 1.864 -1.065
GLS HN1 H H 0.000 0.914 2.843 -1.383
GLS C8 C CR5 0.000 1.452 0.812 -1.525
GLS O8 O O 0.000 2.324 0.889 -2.368
GLS N2 N NR15 0.000 1.067 -0.344 -0.949
GLS HN2 H H 0.000 1.449 -1.292 -1.140
GLS O7 O O 0.000 -0.911 2.220 0.461
GLS O5 O O2 0.000 0.382 -0.345 1.324
GLS C5 C CH1 0.000 -0.592 0.197 2.215
GLS H5 H H 0.000 -0.711 1.271 2.017
GLS C6 C CH2 0.000 -0.130 -0.006 3.659
GLS H61 H H 0.000 -0.013 -1.074 3.856
GLS H62 H H 0.000 -0.875 0.409 4.341
GLS O6 O OH1 0.000 1.121 0.656 3.856
GLS HO6 H H 0.000 1.412 0.528 4.769
GLS C4 C CH1 0.000 -1.933 -0.511 2.006
GLS H4 H H 0.000 -1.809 -1.590 2.171
GLS O4 O OH1 0.000 -2.894 0.006 2.927
GLS HO4 H H 0.000 -2.591 -0.154 3.831
GLS C3 C CH1 0.000 -2.411 -0.263 0.571
GLS H3 H H 0.000 -2.626 0.806 0.433
GLS O3 O OH1 0.000 -3.592 -1.027 0.316
GLS HO3 H H 0.000 -4.290 -0.754 0.926
GLS C2 C CH1 0.000 -1.301 -0.692 -0.394
GLS H2 H H 0.000 -1.169 -1.782 -0.340
GLS O2 O OH1 0.000 -1.655 -0.319 -1.727
GLS HO2 H H 0.000 -2.480 -0.759 -1.976
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
GLS C1 n/a O5 START
GLS C7 C1 O7 .
GLS N1 C7 C8 .
GLS HN1 N1 . .
GLS C8 N1 N2 .
GLS O8 C8 . .
GLS N2 C8 HN2 .
GLS HN2 N2 . .
GLS O7 C7 . .
GLS O5 C1 . END
GLS C5 O5 C4 .
GLS H5 C5 . .
GLS C6 C5 O6 .
GLS H61 C6 . .
GLS H62 C6 . .
GLS O6 C6 HO6 .
GLS HO6 O6 . .
GLS C4 C5 C3 .
GLS H4 C4 . .
GLS O4 C4 HO4 .
GLS HO4 O4 . .
GLS C3 C4 C2 .
GLS H3 C3 . .
GLS O3 C3 HO3 .
GLS HO3 O3 . .
GLS C2 C3 O2 .
GLS H2 C2 . .
GLS O2 C2 HO2 .
GLS HO2 O2 . .
GLS C1 C2 . ADD
GLS C1 N2 . 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
GLS C1 C2 single 1.524 0.020
GLS O5 C1 single 1.426 0.020
GLS C1 N2 single 1.462 0.020
GLS C7 C1 single 1.500 0.020
GLS O2 C2 single 1.432 0.020
GLS C2 C3 single 1.524 0.020
GLS H2 C2 single 1.099 0.020
GLS HO2 O2 single 0.967 0.020
GLS O3 C3 single 1.432 0.020
GLS C3 C4 single 1.524 0.020
GLS H3 C3 single 1.099 0.020
GLS HO3 O3 single 0.967 0.020
GLS O4 C4 single 1.432 0.020
GLS C4 C5 single 1.524 0.020
GLS H4 C4 single 1.099 0.020
GLS HO4 O4 single 0.967 0.020
GLS C6 C5 single 1.524 0.020
GLS C5 O5 single 1.426 0.020
GLS H5 C5 single 1.099 0.020
GLS O6 C6 single 1.432 0.020
GLS H61 C6 single 1.092 0.020
GLS H62 C6 single 1.092 0.020
GLS HO6 O6 single 0.967 0.020
GLS N2 C8 single 1.340 0.020
GLS HN2 N2 single 1.040 0.020
GLS O8 C8 double 1.285 0.020
GLS C8 N1 single 1.340 0.020
GLS N1 C7 single 1.340 0.020
GLS HN1 N1 single 1.040 0.020
GLS O7 C7 double 1.285 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
GLS C7 C1 O5 109.500 3.000
GLS C2 C1 N2 109.500 3.000
GLS C7 C1 C2 109.470 3.000
GLS O5 C1 C2 109.470 3.000
GLS C7 C1 N2 109.500 3.000
GLS O5 C1 N2 109.500 3.000
GLS C1 C7 N1 108.000 3.000
GLS C1 C7 O7 108.000 3.000
GLS N1 C7 O7 108.000 3.000
GLS C7 N1 HN1 126.000 3.000
GLS C7 N1 C8 108.000 3.000
GLS HN1 N1 C8 126.000 3.000
GLS N1 C8 O8 108.000 3.000
GLS N1 C8 N2 108.000 3.000
GLS O8 C8 N2 108.000 3.000
GLS C8 N2 HN2 126.000 3.000
GLS C8 N2 C1 108.000 3.000
GLS HN2 N2 C1 108.000 3.000
GLS C1 O5 C5 111.800 3.000
GLS O5 C5 H5 109.470 3.000
GLS O5 C5 C6 109.470 3.000
GLS O5 C5 C4 109.470 3.000
GLS H5 C5 C6 108.340 3.000
GLS H5 C5 C4 108.340 3.000
GLS C6 C5 C4 111.000 3.000
GLS C5 C6 H61 109.470 3.000
GLS C5 C6 H62 109.470 3.000
GLS C5 C6 O6 109.470 3.000
GLS H61 C6 H62 107.900 3.000
GLS H61 C6 O6 109.470 3.000
GLS H62 C6 O6 109.470 3.000
GLS C6 O6 HO6 109.470 3.000
GLS C5 C4 H4 108.340 3.000
GLS C5 C4 O4 109.470 3.000
GLS C5 C4 C3 111.000 3.000
GLS H4 C4 O4 109.470 3.000
GLS H4 C4 C3 108.340 3.000
GLS O4 C4 C3 109.470 3.000
GLS C4 O4 HO4 109.470 3.000
GLS C4 C3 H3 108.340 3.000
GLS C4 C3 O3 109.470 3.000
GLS C4 C3 C2 111.000 3.000
GLS H3 C3 O3 109.470 3.000
GLS H3 C3 C2 108.340 3.000
GLS O3 C3 C2 109.470 3.000
GLS C3 O3 HO3 109.470 3.000
GLS C3 C2 H2 108.340 3.000
GLS C3 C2 O2 109.470 3.000
GLS C3 C2 C1 111.000 3.000
GLS H2 C2 O2 109.470 3.000
GLS H2 C2 C1 108.340 3.000
GLS O2 C2 C1 109.470 3.000
GLS C2 O2 HO2 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
GLS var_1 O5 C1 C7 O7 -60.000 20.000 1
GLS CONST_1 C1 C7 N1 C8 0.000 0.000 0
GLS CONST_2 C7 N1 C8 N2 0.000 0.000 0
GLS CONST_3 N1 C8 N2 C1 0.000 0.000 0
GLS CONST_4 C8 N2 C1 O5 -120.000 0.000 0
GLS var_2 C1 O5 C5 C4 60.000 20.000 1
GLS var_3 O5 C5 C6 O6 59.872 20.000 3
GLS var_4 C5 C6 O6 HO6 179.970 20.000 1
GLS var_5 O5 C5 C4 C3 -60.000 20.000 3
GLS var_6 C5 C4 O4 HO4 -60.560 20.000 1
GLS var_7 C5 C4 C3 C2 60.000 20.000 3
GLS var_8 C4 C3 O3 HO3 60.791 20.000 1
GLS var_9 C4 C3 C2 O2 180.000 20.000 3
GLS var_10 C3 C2 C1 O5 60.000 20.000 1
GLS var_11 C3 C2 O2 HO2 -60.342 20.000 1
GLS var_1 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
GLS chir_01 C1 C2 O5 N2 negativ
GLS chir_02 C2 C1 O2 C3 positiv
GLS chir_03 C3 C2 O3 C4 negativ
GLS chir_04 C4 C3 O4 C5 positiv
GLS chir_05 C5 C4 C6 O5 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
GLS plan-1 N2 0.020
GLS plan-1 C1 0.020
GLS plan-1 C8 0.020
GLS plan-1 HN2 0.020
GLS plan-1 N1 0.020
GLS plan-1 C7 0.020
GLS plan-1 O8 0.020
GLS plan-1 HN1 0.020
GLS plan-1 O7 0.020
# ------------------------------------------------------
|
