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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
GLO GLO 'D-GLUCOSE IN LINEAR FORM ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLO
#
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
GLO O1 O O 0.000 0.000 0.000 0.000
GLO C1 C C1 0.000 -0.883 -0.605 0.558
GLO H1 H H 0.000 -0.872 -1.682 0.571
GLO C2 C CH1 0.000 -1.999 0.145 1.236
GLO H2 H H 0.000 -1.840 1.225 1.117
GLO O2 O OH1 0.000 -2.018 -0.184 2.626
GLO HO2 H H 0.000 -2.158 -1.135 2.730
GLO C3 C CH1 0.000 -3.336 -0.246 0.602
GLO H3 H H 0.000 -3.322 0.006 -0.467
GLO O3 O OH1 0.000 -3.544 -1.651 0.758
GLO HO3 H H 0.000 -3.556 -1.873 1.699
GLO C4 C CH1 0.000 -4.469 0.515 1.290
GLO H4 H H 0.000 -4.310 1.595 1.171
GLO O4 O OH1 0.000 -4.488 0.187 2.681
GLO HO4 H H 0.000 -4.628 -0.764 2.785
GLO C5 C CH1 0.000 -5.805 0.124 0.657
GLO H5 H H 0.000 -5.965 -0.957 0.776
GLO O5 O OH1 0.000 -5.787 0.452 -0.734
GLO HO5 H H 0.000 -5.647 1.403 -0.838
GLO C6 C CH2 0.000 -6.939 0.886 1.345
GLO H61 H H 0.000 -6.779 1.959 1.228
GLO H62 H H 0.000 -6.951 0.635 2.408
GLO O6 O OH1 0.000 -8.187 0.521 0.754
GLO HO6 H H 0.000 -8.903 1.003 1.189
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
GLO O1 n/a C1 START
GLO C1 O1 C2 .
GLO H1 C1 . .
GLO C2 C1 C3 .
GLO H2 C2 . .
GLO O2 C2 HO2 .
GLO HO2 O2 . .
GLO C3 C2 C4 .
GLO H3 C3 . .
GLO O3 C3 HO3 .
GLO HO3 O3 . .
GLO C4 C3 C5 .
GLO H4 C4 . .
GLO O4 C4 HO4 .
GLO HO4 O4 . .
GLO C5 C4 C6 .
GLO H5 C5 . .
GLO O5 C5 HO5 .
GLO HO5 O5 . .
GLO C6 C5 O6 .
GLO H61 C6 . .
GLO H62 C6 . .
GLO O6 C6 HO6 .
GLO HO6 O6 . 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
GLO C2 C1 single 1.510 0.020
GLO C1 O1 double 1.220 0.020
GLO H1 C1 single 1.077 0.020
GLO C3 C2 single 1.524 0.020
GLO O2 C2 single 1.432 0.020
GLO H2 C2 single 1.099 0.020
GLO C4 C3 single 1.524 0.020
GLO O3 C3 single 1.432 0.020
GLO H3 C3 single 1.099 0.020
GLO C5 C4 single 1.524 0.020
GLO O4 C4 single 1.432 0.020
GLO H4 C4 single 1.099 0.020
GLO C6 C5 single 1.524 0.020
GLO O5 C5 single 1.432 0.020
GLO H5 C5 single 1.099 0.020
GLO O6 C6 single 1.432 0.020
GLO H61 C6 single 1.092 0.020
GLO H62 C6 single 1.092 0.020
GLO HO2 O2 single 0.967 0.020
GLO HO3 O3 single 0.967 0.020
GLO HO4 O4 single 0.967 0.020
GLO HO5 O5 single 0.967 0.020
GLO 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
GLO O1 C1 H1 123.000 3.000
GLO O1 C1 C2 120.500 3.000
GLO H1 C1 C2 120.000 3.000
GLO C1 C2 H2 108.810 3.000
GLO C1 C2 O2 109.470 3.000
GLO C1 C2 C3 109.470 3.000
GLO H2 C2 O2 109.470 3.000
GLO H2 C2 C3 108.340 3.000
GLO O2 C2 C3 109.470 3.000
GLO C2 O2 HO2 109.470 3.000
GLO C2 C3 H3 108.340 3.000
GLO C2 C3 O3 109.470 3.000
GLO C2 C3 C4 111.000 3.000
GLO H3 C3 O3 109.470 3.000
GLO H3 C3 C4 108.340 3.000
GLO O3 C3 C4 109.470 3.000
GLO C3 O3 HO3 109.470 3.000
GLO C3 C4 H4 108.340 3.000
GLO C3 C4 O4 109.470 3.000
GLO C3 C4 C5 111.000 3.000
GLO H4 C4 O4 109.470 3.000
GLO H4 C4 C5 108.340 3.000
GLO O4 C4 C5 109.470 3.000
GLO C4 O4 HO4 109.470 3.000
GLO C4 C5 H5 108.340 3.000
GLO C4 C5 O5 109.470 3.000
GLO C4 C5 C6 111.000 3.000
GLO H5 C5 O5 109.470 3.000
GLO H5 C5 C6 108.340 3.000
GLO O5 C5 C6 109.470 3.000
GLO C5 O5 HO5 109.470 3.000
GLO C5 C6 H61 109.470 3.000
GLO C5 C6 H62 109.470 3.000
GLO C5 C6 O6 109.470 3.000
GLO H61 C6 H62 107.900 3.000
GLO H61 C6 O6 109.470 3.000
GLO H62 C6 O6 109.470 3.000
GLO C6 O6 HO6 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
GLO var_1 O1 C1 C2 C3 120.026 20.000 1
GLO var_2 C1 C2 O2 HO2 -59.988 20.000 1
GLO var_3 C1 C2 C3 C4 179.993 20.000 3
GLO var_4 C2 C3 O3 HO3 60.013 20.000 1
GLO var_5 C2 C3 C4 C5 180.000 20.000 3
GLO var_6 C3 C4 O4 HO4 -60.025 20.000 1
GLO var_7 C3 C4 C5 C6 -179.997 20.000 3
GLO var_8 C4 C5 O5 HO5 -60.074 20.000 1
GLO var_9 C4 C5 C6 O6 -179.994 20.000 3
GLO var_10 C5 C6 O6 HO6 -179.940 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
GLO chir_01 C2 C1 C3 O2 negativ
GLO chir_02 C3 C2 C4 O3 positiv
GLO chir_03 C4 C3 C5 O4 negativ
GLO chir_04 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
GLO plan-1 C1 0.020
GLO plan-1 C2 0.000
GLO plan-1 O1 0.000
GLO plan-1 H1 0.000
# ------------------------------------------------------
|
