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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
DGC DGC '4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRAN' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGC
#
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
DGC O6B O OC -0.500 0.000 0.000 0.000
DGC C6 C C 0.000 -0.674 -0.178 -1.039
DGC O6A O OC -0.500 -0.101 -0.454 -2.116
DGC C5 C C 0.000 -2.142 -0.060 -0.993
DGC O5 O O2 0.000 -2.801 -0.263 -2.146
DGC C1 C CH1 0.000 -4.063 0.392 -2.112
DGC H1 H H 0.000 -3.911 1.477 -2.023
DGC O1 O OH1 0.000 -4.782 0.108 -3.315
DGC HA H H 0.000 -4.275 0.426 -4.075
DGC C4 C C1 0.000 -2.679 0.235 0.175
DGC H4 H H 0.000 -2.032 0.361 1.028
DGC C3 C CH1 0.000 -4.165 0.402 0.359
DGC H3 H H 0.000 -4.402 1.465 0.506
DGC O3 O OH1 0.000 -4.598 -0.349 1.493
DGC HC H H 0.000 -4.140 -0.032 2.283
DGC C2 C CH1 0.000 -4.864 -0.113 -0.906
DGC H2 H H 0.000 -4.878 -1.212 -0.903
DGC O2 O OH1 0.000 -6.201 0.387 -0.961
DGC HB H H 0.000 -6.635 0.058 -1.759
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
DGC O6B n/a C6 START
DGC C6 O6B C5 .
DGC O6A C6 . .
DGC C5 C6 C4 .
DGC O5 C5 C1 .
DGC C1 O5 O1 .
DGC H1 C1 . .
DGC O1 C1 HA .
DGC HA O1 . .
DGC C4 C5 C3 .
DGC H4 C4 . .
DGC C3 C4 C2 .
DGC H3 C3 . .
DGC O3 C3 HC .
DGC HC O3 . .
DGC C2 C3 O2 .
DGC H2 C2 . .
DGC O2 C2 HB .
DGC HB O2 . END
DGC 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
DGC C1 C2 single 1.524 0.020
DGC C1 O5 single 1.426 0.020
DGC O1 C1 single 1.432 0.020
DGC H1 C1 single 1.099 0.020
DGC O2 C2 single 1.432 0.020
DGC C2 C3 single 1.524 0.020
DGC H2 C2 single 1.099 0.020
DGC HB O2 single 0.967 0.020
DGC O3 C3 single 1.432 0.020
DGC C3 C4 single 1.510 0.020
DGC H3 C3 single 1.099 0.020
DGC HC O3 single 0.967 0.020
DGC C4 C5 double 1.340 0.020
DGC H4 C4 single 1.077 0.020
DGC O5 C5 single 1.454 0.020
DGC C5 C6 single 1.460 0.020
DGC O6A C6 deloc 1.250 0.020
DGC C6 O6B deloc 1.250 0.020
DGC HA 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
DGC O6B C6 O6A 123.000 3.000
DGC O6B C6 C5 120.000 3.000
DGC O6A C6 C5 120.000 3.000
DGC C6 C5 O5 120.000 3.000
DGC C6 C5 C4 120.000 3.000
DGC O5 C5 C4 120.000 3.000
DGC C5 O5 C1 111.800 3.000
DGC O5 C1 H1 109.470 3.000
DGC O5 C1 O1 109.470 3.000
DGC O5 C1 C2 109.470 3.000
DGC H1 C1 O1 109.470 3.000
DGC H1 C1 C2 108.340 3.000
DGC O1 C1 C2 109.470 3.000
DGC C1 O1 HA 109.470 3.000
DGC C5 C4 H4 120.000 3.000
DGC C5 C4 C3 120.500 3.000
DGC H4 C4 C3 120.000 3.000
DGC C4 C3 H3 108.810 3.000
DGC C4 C3 O3 109.470 3.000
DGC C4 C3 C2 109.470 3.000
DGC H3 C3 O3 109.470 3.000
DGC H3 C3 C2 108.340 3.000
DGC O3 C3 C2 109.470 3.000
DGC C3 O3 HC 109.470 3.000
DGC C3 C2 H2 108.340 3.000
DGC C3 C2 O2 109.470 3.000
DGC C3 C2 C1 111.000 3.000
DGC H2 C2 O2 109.470 3.000
DGC H2 C2 C1 108.340 3.000
DGC O2 C2 C1 109.470 3.000
DGC C2 O2 HB 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
DGC var_1 O6B C6 C5 C4 -0.023 20.000 1
DGC var_2 C6 C5 O5 C1 -150.000 20.000 1
DGC var_3 C5 O5 C1 O1 180.000 20.000 1
DGC var_4 O5 C1 C2 C3 60.000 20.000 3
DGC var_5 O5 C1 O1 HA -60.084 20.000 1
DGC var_6 C6 C5 C4 C3 180.000 20.000 1
DGC var_7 C5 C4 C3 C2 0.000 20.000 1
DGC var_8 C4 C3 O3 HC 59.976 20.000 1
DGC var_9 C4 C3 C2 O2 -150.000 20.000 3
DGC var_10 C3 C2 O2 HB -179.987 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
DGC chir_01 C1 C2 O5 O1 negativ
DGC chir_02 C2 C1 O2 C3 positiv
DGC chir_03 C3 C2 O3 C4 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
DGC plan-1 C4 0.020
DGC plan-1 C3 0.020
DGC plan-1 C5 0.020
DGC plan-1 H4 0.020
DGC plan-2 C5 0.020
DGC plan-2 C4 0.020
DGC plan-2 O5 0.020
DGC plan-2 C6 0.020
DGC plan-2 H4 0.020
DGC plan-3 C6 0.020
DGC plan-3 C5 0.020
DGC plan-3 O6A 0.020
DGC plan-3 O6B 0.020
# ------------------------------------------------------
|
