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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
G6D G6D '6-DEOXY-ALPHA-D-GLUCOSE ' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G6D
#
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
G6D O1 O OH1 0.000 0.000 0.000 0.000
G6D HO1 H H 0.000 0.743 -0.114 0.608
G6D C1 C CH1 0.000 -0.752 -1.212 -0.062
G6D H1 H H 0.000 -0.105 -2.025 -0.419
G6D O5 O O2 0.000 -1.244 -1.532 1.238
G6D C5A C CH1 0.000 -1.926 -0.383 1.735
G6D HCA5 H H 0.000 -1.268 0.493 1.660
G6D C6A C CH3 0.000 -2.306 -0.611 3.199
G6D HC63 H H 0.000 -2.812 0.242 3.571
G6D HC62 H H 0.000 -2.941 -1.456 3.273
G6D HC61 H H 0.000 -1.430 -0.778 3.771
G6D C4A C CH1 0.000 -3.193 -0.139 0.914
G6D HCA4 H H 0.000 -3.843 -1.024 0.967
G6D O4A O OH1 0.000 -3.888 0.996 1.434
G6D HOA4 H H 0.000 -4.136 0.828 2.353
G6D C3A C CH1 0.000 -2.801 0.123 -0.544
G6D HCA3 H H 0.000 -2.239 1.065 -0.611
G6D O3A O OH1 0.000 -3.976 0.208 -1.352
G6D HOA3 H H 0.000 -3.723 0.360 -2.273
G6D C2 C CH1 0.000 -1.924 -1.034 -1.030
G6D HC2 H H 0.000 -2.518 -1.958 -1.062
G6D O2 O OH1 0.000 -1.424 -0.742 -2.337
G6D HO2 H H 0.000 -0.866 -1.471 -2.638
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
G6D O1 n/a C1 START
G6D HO1 O1 . .
G6D C1 O1 O5 .
G6D H1 C1 . .
G6D O5 C1 C5A .
G6D C5A O5 C4A .
G6D HCA5 C5A . .
G6D C6A C5A HC61 .
G6D HC63 C6A . .
G6D HC62 C6A . .
G6D HC61 C6A . .
G6D C4A C5A C3A .
G6D HCA4 C4A . .
G6D O4A C4A HOA4 .
G6D HOA4 O4A . .
G6D C3A C4A C2 .
G6D HCA3 C3A . .
G6D O3A C3A HOA3 .
G6D HOA3 O3A . .
G6D C2 C3A O2 .
G6D HC2 C2 . .
G6D O2 C2 HO2 .
G6D HO2 O2 . END
G6D 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
G6D C1 C2 single 1.524 0.020
G6D O5 C1 single 1.426 0.020
G6D C1 O1 single 1.432 0.020
G6D H1 C1 single 1.099 0.020
G6D O2 C2 single 1.432 0.020
G6D HO2 O2 single 0.967 0.020
G6D C2 C3A single 1.524 0.020
G6D HC2 C2 single 1.099 0.020
G6D O3A C3A single 1.432 0.020
G6D C3A C4A single 1.524 0.020
G6D HCA3 C3A single 1.099 0.020
G6D HOA3 O3A single 0.967 0.020
G6D O4A C4A single 1.432 0.020
G6D C4A C5A single 1.524 0.020
G6D HCA4 C4A single 1.099 0.020
G6D HOA4 O4A single 0.967 0.020
G6D C5A O5 single 1.426 0.020
G6D C6A C5A single 1.524 0.020
G6D HCA5 C5A single 1.099 0.020
G6D HC61 C6A single 1.059 0.020
G6D HC62 C6A single 1.059 0.020
G6D HC63 C6A single 1.059 0.020
G6D HO1 O1 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
G6D HO1 O1 C1 109.470 3.000
G6D O1 C1 H1 109.470 3.000
G6D O1 C1 O5 109.470 3.000
G6D O1 C1 C2 109.470 3.000
G6D H1 C1 O5 109.470 3.000
G6D H1 C1 C2 108.340 3.000
G6D O5 C1 C2 109.470 3.000
G6D C1 O5 C5A 111.800 3.000
G6D O5 C5A HCA5 109.470 3.000
G6D O5 C5A C6A 109.470 3.000
G6D O5 C5A C4A 109.470 3.000
G6D HCA5 C5A C6A 108.340 3.000
G6D HCA5 C5A C4A 108.340 3.000
G6D C6A C5A C4A 111.000 3.000
G6D C5A C6A HC63 109.470 3.000
G6D C5A C6A HC62 109.470 3.000
G6D C5A C6A HC61 109.470 3.000
G6D HC63 C6A HC62 109.470 3.000
G6D HC63 C6A HC61 109.470 3.000
G6D HC62 C6A HC61 109.470 3.000
G6D C5A C4A HCA4 108.340 3.000
G6D C5A C4A O4A 109.470 3.000
G6D C5A C4A C3A 111.000 3.000
G6D HCA4 C4A O4A 109.470 3.000
G6D HCA4 C4A C3A 108.340 3.000
G6D O4A C4A C3A 109.470 3.000
G6D C4A O4A HOA4 109.470 3.000
G6D C4A C3A HCA3 108.340 3.000
G6D C4A C3A O3A 109.470 3.000
G6D C4A C3A C2 111.000 3.000
G6D HCA3 C3A O3A 109.470 3.000
G6D HCA3 C3A C2 108.340 3.000
G6D O3A C3A C2 109.470 3.000
G6D C3A O3A HOA3 109.470 3.000
G6D C3A C2 HC2 108.340 3.000
G6D C3A C2 O2 109.470 3.000
G6D C3A C2 C1 111.000 3.000
G6D HC2 C2 O2 109.470 3.000
G6D HC2 C2 C1 108.340 3.000
G6D O2 C2 C1 109.470 3.000
G6D 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
G6D var_1 HO1 O1 C1 O5 59.936 20.000 1
G6D var_2 O1 C1 C2 C3A -60.000 20.000 3
G6D var_3 O1 C1 O5 C5A 60.000 20.000 1
G6D var_4 C1 O5 C5A C4A 60.000 20.000 1
G6D var_5 O5 C5A C6A HC61 59.880 20.000 3
G6D var_6 O5 C5A C4A C3A -60.000 20.000 3
G6D var_7 C5A C4A O4A HOA4 -60.503 20.000 1
G6D var_8 C5A C4A C3A C2 60.000 20.000 3
G6D var_9 C4A C3A O3A HOA3 -179.132 20.000 1
G6D var_10 C4A C3A C2 O2 180.000 20.000 3
G6D var_11 C3A C2 O2 HO2 179.609 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
G6D chir_01 C1 C2 O5 O1 positiv
G6D chir_02 C2 C1 O2 C3A positiv
G6D chir_03 C3A C2 O3A C4A negativ
G6D chir_04 C4A C3A O4A C5A positiv
G6D chir_05 C5A C4A O5 C6A positiv
# ------------------------------------------------------
|
