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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
NAG NAG 'N-ACETYL-D-GLUCOSAMINE ' pyranose 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAG
#
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
NAG C1 C CH1 0.000 0.000 0.000 0.000
NAG H1 H H 0.000 0.214 -0.239 -1.051
NAG O1 O OH1 0.000 1.203 0.420 0.648
NAG HO1 H H 0.000 1.551 1.204 0.203
NAG O5 O O2 0.000 -0.967 1.051 0.063
NAG C5 C CH1 0.000 -2.206 0.744 -0.581
NAG H5 H H 0.000 -2.022 0.514 -1.640
NAG C6 C CH2 0.000 -3.147 1.945 -0.475
NAG H61 H H 0.000 -3.259 2.227 0.574
NAG H62 H H 0.000 -4.123 1.679 -0.885
NAG O6 O OH1 0.000 -2.603 3.043 -1.210
NAG HO6 H H 0.000 -3.198 3.801 -1.142
NAG C4 C CH1 0.000 -2.846 -0.468 0.101
NAG H4 H H 0.000 -3.068 -0.226 1.149
NAG O4 O OH1 0.000 -4.055 -0.814 -0.578
NAG HO4 H H 0.000 -4.670 -0.068 -0.541
NAG C3 C CH1 0.000 -1.873 -1.650 0.044
NAG H3 H H 0.000 -1.690 -1.926 -1.004
NAG O3 O OH1 0.000 -2.432 -2.765 0.741
NAG HO3 H H 0.000 -3.265 -3.021 0.323
NAG C2 C CH1 0.000 -0.552 -1.242 0.705
NAG H2 H H 0.000 -0.727 -1.016 1.766
NAG N2 N NH1 0.000 0.412 -2.338 0.590
NAG HN2 H H 0.000 0.320 -3.016 -0.153
NAG C7 C C 0.000 1.422 -2.444 1.477
NAG C8 C CH3 0.000 2.413 -3.572 1.359
NAG H83 H H 0.000 3.130 -3.497 2.135
NAG H82 H H 0.000 1.906 -4.499 1.437
NAG H81 H H 0.000 2.903 -3.517 0.421
NAG O7 O O 0.000 1.531 -1.630 2.369
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
NAG C1 n/a O5 START
NAG H1 C1 . .
NAG O1 C1 HO1 .
NAG HO1 O1 . .
NAG O5 C1 . END
NAG C5 O5 C4 .
NAG H5 C5 . .
NAG C6 C5 O6 .
NAG H61 C6 . .
NAG H62 C6 . .
NAG O6 C6 HO6 .
NAG HO6 O6 . .
NAG C4 C5 C3 .
NAG H4 C4 . .
NAG O4 C4 HO4 .
NAG HO4 O4 . .
NAG C3 C4 C2 .
NAG H3 C3 . .
NAG O3 C3 HO3 .
NAG HO3 O3 . .
NAG C2 C3 N2 .
NAG H2 C2 . .
NAG N2 C2 C7 .
NAG HN2 N2 . .
NAG C7 N2 O7 .
NAG C8 C7 H81 .
NAG H83 C8 . .
NAG H82 C8 . .
NAG H81 C8 . .
NAG O7 C7 . .
NAG 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
NAG C1 C2 single 1.524 0.020
NAG O1 C1 single 1.432 0.020
NAG O5 C1 single 1.426 0.020
NAG H1 C1 single 1.099 0.020
NAG C2 C3 single 1.524 0.020
NAG N2 C2 single 1.450 0.020
NAG H2 C2 single 1.099 0.020
NAG C3 C4 single 1.524 0.020
NAG O3 C3 single 1.432 0.020
NAG H3 C3 single 1.099 0.020
NAG C4 C5 single 1.524 0.020
NAG O4 C4 single 1.432 0.020
NAG H4 C4 single 1.099 0.020
NAG C6 C5 single 1.524 0.020
NAG C5 O5 single 1.426 0.020
NAG H5 C5 single 1.099 0.020
NAG O6 C6 single 1.432 0.020
NAG H61 C6 single 1.092 0.020
NAG H62 C6 single 1.092 0.020
NAG C8 C7 single 1.500 0.020
NAG C7 N2 single 1.330 0.020
NAG O7 C7 double 1.220 0.020
NAG H81 C8 single 1.059 0.020
NAG H82 C8 single 1.059 0.020
NAG H83 C8 single 1.059 0.020
NAG HN2 N2 single 1.010 0.020
NAG HO1 O1 single 0.967 0.020
NAG HO3 O3 single 0.967 0.020
NAG HO4 O4 single 0.967 0.020
NAG 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
NAG H1 C1 O1 109.470 3.000
NAG H1 C1 O5 109.470 3.000
NAG O1 C1 O5 109.470 3.000
NAG H1 C1 C2 108.340 3.000
NAG O1 C1 C2 109.470 3.000
NAG O5 C1 C2 109.470 3.000
NAG C1 O1 HO1 109.470 3.000
NAG C1 O5 C5 111.800 3.000
NAG O5 C5 H5 109.470 3.000
NAG O5 C5 C6 109.470 3.000
NAG O5 C5 C4 109.470 3.000
NAG H5 C5 C6 108.340 3.000
NAG H5 C5 C4 108.340 3.000
NAG C6 C5 C4 111.000 3.000
NAG C5 C6 H61 109.470 3.000
NAG C5 C6 H62 109.470 3.000
NAG C5 C6 O6 109.470 3.000
NAG H61 C6 H62 107.900 3.000
NAG H61 C6 O6 109.470 3.000
NAG H62 C6 O6 109.470 3.000
NAG C6 O6 HO6 109.470 3.000
NAG C5 C4 H4 108.340 3.000
NAG C5 C4 O4 109.470 3.000
NAG C5 C4 C3 111.000 3.000
NAG H4 C4 O4 109.470 3.000
NAG H4 C4 C3 108.340 3.000
NAG O4 C4 C3 109.470 3.000
NAG C4 O4 HO4 109.470 3.000
NAG C4 C3 H3 108.340 3.000
NAG C4 C3 O3 109.470 3.000
NAG C4 C3 C2 111.000 3.000
NAG H3 C3 O3 109.470 3.000
NAG H3 C3 C2 108.340 3.000
NAG O3 C3 C2 109.470 3.000
NAG C3 O3 HO3 109.470 3.000
NAG C3 C2 H2 108.340 3.000
NAG C3 C2 N2 110.000 3.000
NAG C3 C2 C1 111.000 3.000
NAG H2 C2 N2 108.550 3.000
NAG H2 C2 C1 108.340 3.000
NAG N2 C2 C1 110.000 3.000
NAG C2 N2 HN2 118.500 3.000
NAG C2 N2 C7 121.500 3.000
NAG HN2 N2 C7 120.000 3.000
NAG N2 C7 C8 116.500 3.000
NAG N2 C7 O7 123.000 3.000
NAG C8 C7 O7 123.000 3.000
NAG C7 C8 H83 109.470 3.000
NAG C7 C8 H82 109.470 3.000
NAG C7 C8 H81 109.470 3.000
NAG H83 C8 H82 109.470 3.000
NAG H83 C8 H81 109.470 3.000
NAG H82 C8 H81 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
NAG var_1 O5 C1 O1 HO1 -60.103 20.000 1
NAG var_2 C1 O5 C5 C4 60.000 20.000 1
NAG var_3 O5 C5 C6 O6 65.068 20.000 3
NAG var_4 C5 C6 O6 HO6 179.993 20.000 1
NAG var_5 O5 C5 C4 C3 -60.000 20.000 3
NAG var_6 C5 C4 O4 HO4 -60.379 20.000 1
NAG var_7 C5 C4 C3 C2 60.000 20.000 3
NAG var_8 C4 C3 O3 HO3 60.483 20.000 1
NAG var_9 C4 C3 C2 N2 180.000 20.000 3
NAG var_10 C3 C2 C1 O5 60.000 20.000 3
NAG var_11 C3 C2 N2 C7 -155.341 20.000 3
NAG CONST_1 C2 N2 C7 O7 0.000 0.000 0
NAG var_12 N2 C7 C8 H81 60.085 20.000 1
NAG var_1 C5 O5 C1 C2 0.000 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
NAG chir_01 C1 C2 O1 O5 positiv
NAG chir_02 C2 C1 C3 N2 negativ
NAG chir_03 C3 C2 C4 O3 positiv
NAG chir_04 C4 C3 C5 O4 negativ
NAG chir_05 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
NAG plan-1 C7 0.020
NAG plan-1 C8 0.020
NAG plan-1 N2 0.020
NAG plan-1 O7 0.020
NAG plan-1 HN2 0.020
NAG plan-2 N2 0.020
NAG plan-2 C2 0.020
NAG plan-2 C7 0.020
NAG plan-2 HN2 0.020
# ------------------------------------------------------
|
