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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
XXG XXG '3,3-dihydroxy-4-oxocyclohexa-1,5-die' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XXG
#
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
XXG O11 O OS 0.000 0.000 0.000 0.000
XXG S9 S ST 0.000 -0.929 -0.755 -0.764
XXG O12 O OS 0.000 -1.014 -2.172 -0.704
XXG O10 O OH1 0.000 -0.675 -0.401 -2.222
XXG HO10 H H 0.000 0.153 -0.661 -2.611
XXG C4 C CR6 0.000 -2.528 -0.144 -0.350
XXG C3 C CR16 0.000 -3.522 -1.009 -0.134
XXG H3 H H 0.000 -3.350 -2.075 -0.212
XXG C2 C CT 0.000 -4.892 -0.474 0.221
XXG O8 O OH1 0.000 -5.264 -1.032 1.482
XXG HO8 H H 0.000 -6.184 -0.806 1.675
XXG O13 O OH1 0.000 -5.816 -0.956 -0.755
XXG HO13 H H 0.000 -6.717 -0.733 -0.483
XXG C5 C CR16 0.000 -2.736 1.293 -0.255
XXG H5 H H 0.000 -1.898 1.953 -0.443
XXG C6 C CR16 0.000 -3.932 1.840 0.057
XXG H6 H H 0.000 -4.028 2.917 0.113
XXG C1 C CR6 0.000 -5.056 1.028 0.312
XXG O7 O O 0.000 -6.130 1.521 0.593
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
XXG O11 n/a S9 START
XXG S9 O11 C4 .
XXG O12 S9 . .
XXG O10 S9 HO10 .
XXG HO10 O10 . .
XXG C4 S9 C5 .
XXG C3 C4 C2 .
XXG H3 C3 . .
XXG C2 C3 O13 .
XXG O8 C2 HO8 .
XXG HO8 O8 . .
XXG O13 C2 HO13 .
XXG HO13 O13 . .
XXG C5 C4 C6 .
XXG H5 C5 . .
XXG C6 C5 C1 .
XXG H6 C6 . .
XXG C1 C6 O7 .
XXG O7 C1 . END
XXG 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
XXG O7 C1 double 1.250 0.020
XXG C1 C6 single 1.390 0.020
XXG C1 C2 single 1.500 0.020
XXG O13 C2 single 1.432 0.020
XXG HO13 O13 single 0.967 0.020
XXG O8 C2 single 1.432 0.020
XXG HO8 O8 single 0.967 0.020
XXG C2 C3 single 1.457 0.020
XXG C3 C4 double 1.390 0.020
XXG C6 C5 double 1.390 0.020
XXG H5 C5 single 1.083 0.020
XXG C5 C4 single 1.390 0.020
XXG C4 S9 single 1.595 0.020
XXG O10 S9 single 1.635 0.020
XXG O12 S9 double 1.436 0.020
XXG HO10 O10 single 0.967 0.020
XXG S9 O11 double 1.436 0.020
XXG H3 C3 single 1.083 0.020
XXG H6 C6 single 1.083 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
XXG O11 S9 O12 109.500 3.000
XXG O11 S9 O10 109.500 3.000
XXG O11 S9 C4 109.500 3.000
XXG O12 S9 O10 109.500 3.000
XXG O12 S9 C4 109.500 3.000
XXG O10 S9 C4 109.500 3.000
XXG S9 O10 HO10 120.000 3.000
XXG S9 C4 C3 120.000 3.000
XXG S9 C4 C5 120.000 3.000
XXG C3 C4 C5 120.000 3.000
XXG C4 C3 H3 120.000 3.000
XXG C4 C3 C2 120.000 3.000
XXG H3 C3 C2 120.000 3.000
XXG C3 C2 O8 109.500 3.000
XXG C3 C2 O13 109.500 3.000
XXG C3 C2 C1 109.500 3.000
XXG O8 C2 O13 109.470 3.000
XXG O8 C2 C1 109.500 3.000
XXG O13 C2 C1 109.500 3.000
XXG C2 O8 HO8 109.470 3.000
XXG C2 O13 HO13 109.470 3.000
XXG C4 C5 H5 120.000 3.000
XXG C4 C5 C6 120.000 3.000
XXG H5 C5 C6 120.000 3.000
XXG C5 C6 H6 120.000 3.000
XXG C5 C6 C1 120.000 3.000
XXG H6 C6 C1 120.000 3.000
XXG C6 C1 O7 120.000 3.000
XXG C6 C1 C2 120.000 3.000
XXG O7 C1 C2 120.000 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
XXG var_1 O11 S9 O10 HO10 66.485 20.000 1
XXG var_2 O11 S9 C4 C5 43.756 20.000 1
XXG CONST_1 S9 C4 C3 C2 180.000 0.000 0
XXG CONST_2 C4 C3 C2 O13 120.000 0.000 0
XXG var_3 C3 C2 O8 HO8 -172.165 20.000 1
XXG var_4 C3 C2 O13 HO13 172.075 20.000 1
XXG CONST_3 S9 C4 C5 C6 180.000 0.000 0
XXG CONST_4 C4 C5 C6 C1 0.000 0.000 0
XXG CONST_5 C5 C6 C1 O7 180.000 0.000 0
XXG CONST_6 C6 C1 C2 C3 0.000 0.000 0
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
XXG chir_01 C2 C1 O13 O8 positiv
XXG chir_02 S9 C4 O12 O10 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
XXG plan-1 C1 0.020
XXG plan-1 O7 0.020
XXG plan-1 C2 0.020
XXG plan-1 C6 0.020
XXG plan-1 C3 0.020
XXG plan-1 C5 0.020
XXG plan-1 C4 0.020
XXG plan-1 H3 0.020
XXG plan-1 H6 0.020
XXG plan-1 H5 0.020
XXG plan-1 S9 0.020
# ------------------------------------------------------
|
