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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
IDG IDG 'O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDO' pyranose 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDG
#
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
IDG C1 C CH1 0.000 0.000 0.000 0.000
IDG H1 H H 0.000 0.132 -1.085 0.117
IDG C2 C CH1 0.000 -0.800 0.281 -1.275
IDG H2 H H 0.000 -0.250 -0.102 -2.146
IDG N2 N NH2 0.000 -1.002 1.728 -1.418
IDG HN22 H H 0.000 -1.939 2.114 -1.445
IDG HN21 H H 0.000 -0.206 2.351 -1.491
IDG C3 C CH1 0.000 -2.158 -0.422 -1.176
IDG H3 H H 0.000 -2.785 -0.133 -2.031
IDG O3 O OH1 0.000 -1.966 -1.838 -1.179
IDG HO3 H H 0.000 -1.526 -2.101 -1.999
IDG C4 C CH1 0.000 -2.837 0.007 0.127
IDG H4 H H 0.000 -3.759 -0.573 0.269
IDG C5 C CH1 0.000 -1.884 -0.254 1.296
IDG H5 H H 0.000 -1.625 -1.322 1.323
IDG C6 C CH2 0.000 -2.567 0.137 2.607
IDG H61 H H 0.000 -3.476 -0.455 2.734
IDG H62 H H 0.000 -2.827 1.198 2.579
IDG N6 N NH2 0.000 -1.656 -0.115 3.730
IDG HN62 H H 0.000 -0.731 -0.493 3.562
IDG HN61 H H 0.000 -1.946 0.087 4.680
IDG O4 O OH1 0.000 -3.154 1.400 0.067
IDG HO4 H H 0.000 -3.750 1.517 -0.685
IDG O1 O OH1 0.000 1.281 0.626 -0.097
IDG HO1 H H 0.000 1.789 0.445 0.706
IDG O5 O O2 0.000 -0.697 0.517 1.131
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
IDG C1 n/a O5 START
IDG H1 C1 . .
IDG C2 C1 C3 .
IDG H2 C2 . .
IDG N2 C2 HN21 .
IDG HN22 N2 . .
IDG HN21 N2 . .
IDG C3 C2 C4 .
IDG H3 C3 . .
IDG O3 C3 HO3 .
IDG HO3 O3 . .
IDG C4 C3 O4 .
IDG H4 C4 . .
IDG C5 C4 C6 .
IDG H5 C5 . .
IDG C6 C5 N6 .
IDG H61 C6 . .
IDG H62 C6 . .
IDG N6 C6 HN61 .
IDG HN62 N6 . .
IDG HN61 N6 . .
IDG O4 C4 . .
IDG HO4 O4 . .
IDG O1 C1 HO1 .
IDG HO1 O1 . .
IDG O5 C1 . END
IDG C5 O5 . 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
IDG C5 O5 single 1.426 0.020
IDG C5 C4 single 1.524 0.020
IDG C6 C5 single 1.524 0.020
IDG H5 C5 single 1.099 0.020
IDG O5 C1 single 1.426 0.020
IDG O1 C1 single 1.432 0.020
IDG C2 C1 single 1.524 0.020
IDG H1 C1 single 1.099 0.020
IDG HO1 O1 single 0.967 0.020
IDG N2 C2 single 1.450 0.020
IDG C3 C2 single 1.524 0.020
IDG H2 C2 single 1.099 0.020
IDG HN21 N2 single 1.010 0.020
IDG HN22 N2 single 1.010 0.020
IDG O3 C3 single 1.432 0.020
IDG C4 C3 single 1.524 0.020
IDG H3 C3 single 1.099 0.020
IDG HO3 O3 single 0.967 0.020
IDG O4 C4 single 1.432 0.020
IDG H4 C4 single 1.099 0.020
IDG HO4 O4 single 0.967 0.020
IDG N6 C6 single 1.450 0.020
IDG H61 C6 single 1.092 0.020
IDG H62 C6 single 1.092 0.020
IDG HN61 N6 single 1.010 0.020
IDG HN62 N6 single 1.010 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
IDG H1 C1 C2 108.340 3.000
IDG H1 C1 O1 109.470 3.000
IDG C2 C1 O1 109.470 3.000
IDG H1 C1 O5 109.470 3.000
IDG C2 C1 O5 109.470 3.000
IDG O1 C1 O5 109.470 3.000
IDG C1 C2 H2 108.340 3.000
IDG C1 C2 N2 109.470 3.000
IDG C1 C2 C3 111.000 3.000
IDG H2 C2 N2 109.470 3.000
IDG H2 C2 C3 108.340 3.000
IDG N2 C2 C3 109.470 3.000
IDG C2 N2 HN22 120.000 3.000
IDG C2 N2 HN21 120.000 3.000
IDG HN22 N2 HN21 120.000 3.000
IDG C2 C3 H3 108.340 3.000
IDG C2 C3 O3 109.470 3.000
IDG C2 C3 C4 111.000 3.000
IDG H3 C3 O3 109.470 3.000
IDG H3 C3 C4 108.340 3.000
IDG O3 C3 C4 109.470 3.000
IDG C3 O3 HO3 109.470 3.000
IDG C3 C4 H4 108.340 3.000
IDG C3 C4 C5 111.000 3.000
IDG C3 C4 O4 109.470 3.000
IDG H4 C4 C5 108.340 3.000
IDG H4 C4 O4 109.470 3.000
IDG C5 C4 O4 109.470 3.000
IDG C4 C5 H5 108.340 3.000
IDG C4 C5 C6 111.000 3.000
IDG C4 C5 O5 109.470 3.000
IDG H5 C5 C6 108.340 3.000
IDG H5 C5 O5 109.470 3.000
IDG C6 C5 O5 109.470 3.000
IDG C5 C6 H61 109.470 3.000
IDG C5 C6 H62 109.470 3.000
IDG C5 C6 N6 109.470 3.000
IDG H61 C6 H62 107.900 3.000
IDG H61 C6 N6 109.470 3.000
IDG H62 C6 N6 109.470 3.000
IDG C6 N6 HN62 120.000 3.000
IDG C6 N6 HN61 120.000 3.000
IDG HN62 N6 HN61 120.000 3.000
IDG C4 O4 HO4 109.470 3.000
IDG C1 O1 HO1 109.470 3.000
IDG C1 O5 C5 111.800 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
IDG var_1 O5 C1 C2 C3 -60.000 20.000 3
IDG var_2 C1 C2 N2 HN21 60.020 20.000 1
IDG var_3 C1 C2 C3 C4 60.000 20.000 3
IDG var_4 C2 C3 O3 HO3 -59.983 20.000 1
IDG var_5 C2 C3 C4 O4 60.000 20.000 3
IDG var_6 C3 C4 C5 C6 180.000 20.000 3
IDG var_7 C4 C5 O5 C1 -60.000 20.000 1
IDG var_8 C4 C5 C6 N6 179.877 20.000 3
IDG var_9 C5 C6 N6 HN61 -179.944 20.000 1
IDG var_10 O5 C1 O1 HO1 59.966 20.000 1
IDG var_11 O1 C1 O5 C5 180.000 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
IDG chir_01 C5 O5 C4 C6 positiv
IDG chir_02 C1 O5 O1 C2 positiv
IDG chir_03 C2 C1 N2 C3 positiv
IDG chir_04 C3 C2 O3 C4 negativ
IDG chir_05 C4 C5 C3 O4 positiv
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
IDG plan-1 N2 0.020
IDG plan-1 C2 0.020
IDG plan-1 HN21 0.020
IDG plan-1 HN22 0.020
IDG plan-2 N6 0.020
IDG plan-2 C6 0.020
IDG plan-2 HN61 0.020
IDG plan-2 HN62 0.020
# ------------------------------------------------------
|
