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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
NGZ NGZ '2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUC' non-polymer 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGZ
#
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
NGZ O7 O O 0.000 0.000 0.000 0.000
NGZ C7 C C 0.000 -0.303 0.496 -1.064
NGZ C8 C CH3 0.000 0.761 0.773 -2.096
NGZ H83 H H 0.000 0.546 0.232 -2.981
NGZ H82 H H 0.000 0.782 1.810 -2.313
NGZ H81 H H 0.000 1.705 0.473 -1.721
NGZ N2 N NH1 0.000 -1.590 0.798 -1.325
NGZ HN2 H H 0.000 -1.842 1.211 -2.211
NGZ C2 C CH1 0.000 -2.623 0.529 -0.322
NGZ H2 H H 0.000 -2.211 0.693 0.684
NGZ C3 C CH1 0.000 -3.815 1.467 -0.548
NGZ H3 H H 0.000 -4.160 1.381 -1.588
NGZ O3 O OH1 0.000 -3.427 2.816 -0.282
NGZ HO3 H H 0.000 -4.185 3.401 -0.415
NGZ C4 C CH1 0.000 -4.945 1.060 0.404
NGZ H4 H H 0.000 -4.637 1.247 1.442
NGZ O4 O OH1 0.000 -6.118 1.822 0.108
NGZ HB H H 0.000 -6.831 1.559 0.706
NGZ C5 C CH1 0.000 -5.243 -0.430 0.220
NGZ H5 H H 0.000 -5.530 -0.619 -0.824
NGZ C6 C CH2 0.000 -6.393 -0.836 1.144
NGZ H61 H H 0.000 -7.253 -0.188 0.960
NGZ H62 H H 0.000 -6.077 -0.734 2.184
NGZ O6 O OH1 0.000 -6.755 -2.194 0.885
NGZ HO6 H H 0.000 -7.481 -2.450 1.469
NGZ O5 O O2 0.000 -4.084 -1.197 0.539
NGZ C1 C CH1 0.000 -3.096 -0.921 -0.451
NGZ H1 H H 0.000 -2.242 -1.598 -0.313
NGZ O1 O OH1 0.000 -3.658 -1.123 -1.750
NGZ HO1 H H 0.000 -3.957 -2.039 -1.832
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
NGZ O7 n/a C7 START
NGZ C7 O7 N2 .
NGZ C8 C7 H81 .
NGZ H83 C8 . .
NGZ H82 C8 . .
NGZ H81 C8 . .
NGZ N2 C7 C2 .
NGZ HN2 N2 . .
NGZ C2 N2 C3 .
NGZ H2 C2 . .
NGZ C3 C2 C4 .
NGZ H3 C3 . .
NGZ O3 C3 HO3 .
NGZ HO3 O3 . .
NGZ C4 C3 C5 .
NGZ H4 C4 . .
NGZ O4 C4 HB .
NGZ HB O4 . .
NGZ C5 C4 O5 .
NGZ H5 C5 . .
NGZ C6 C5 O6 .
NGZ H61 C6 . .
NGZ H62 C6 . .
NGZ O6 C6 HO6 .
NGZ HO6 O6 . .
NGZ O5 C5 C1 .
NGZ C1 O5 O1 .
NGZ H1 C1 . .
NGZ O1 C1 HO1 .
NGZ HO1 O1 . END
NGZ 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
NGZ C1 C2 single 1.524 0.020
NGZ C1 O5 single 1.426 0.020
NGZ O1 C1 single 1.432 0.020
NGZ H1 C1 single 1.099 0.020
NGZ C3 C2 single 1.524 0.020
NGZ C2 N2 single 1.450 0.020
NGZ H2 C2 single 1.099 0.020
NGZ C4 C3 single 1.524 0.020
NGZ O3 C3 single 1.432 0.020
NGZ H3 C3 single 1.099 0.020
NGZ C5 C4 single 1.524 0.020
NGZ O4 C4 single 1.432 0.020
NGZ H4 C4 single 1.099 0.020
NGZ C6 C5 single 1.524 0.020
NGZ O5 C5 single 1.426 0.020
NGZ H5 C5 single 1.099 0.020
NGZ O6 C6 single 1.432 0.020
NGZ H61 C6 single 1.092 0.020
NGZ H62 C6 single 1.092 0.020
NGZ C8 C7 single 1.500 0.020
NGZ N2 C7 single 1.330 0.020
NGZ C7 O7 double 1.220 0.020
NGZ H81 C8 single 1.059 0.020
NGZ H82 C8 single 1.059 0.020
NGZ H83 C8 single 1.059 0.020
NGZ HN2 N2 single 1.010 0.020
NGZ HO3 O3 single 0.967 0.020
NGZ HB O4 single 0.967 0.020
NGZ HO6 O6 single 0.967 0.020
NGZ 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
NGZ O7 C7 C8 123.000 3.000
NGZ O7 C7 N2 123.000 3.000
NGZ C8 C7 N2 116.500 3.000
NGZ C7 C8 H83 109.470 3.000
NGZ C7 C8 H82 109.470 3.000
NGZ C7 C8 H81 109.470 3.000
NGZ H83 C8 H82 109.470 3.000
NGZ H83 C8 H81 109.470 3.000
NGZ H82 C8 H81 109.470 3.000
NGZ C7 N2 HN2 120.000 3.000
NGZ C7 N2 C2 121.500 3.000
NGZ HN2 N2 C2 118.500 3.000
NGZ N2 C2 H2 108.550 3.000
NGZ N2 C2 C3 110.000 3.000
NGZ N2 C2 C1 110.000 3.000
NGZ H2 C2 C3 108.340 3.000
NGZ H2 C2 C1 108.340 3.000
NGZ C3 C2 C1 111.000 3.000
NGZ C2 C3 H3 108.340 3.000
NGZ C2 C3 O3 109.470 3.000
NGZ C2 C3 C4 111.000 3.000
NGZ H3 C3 O3 109.470 3.000
NGZ H3 C3 C4 108.340 3.000
NGZ O3 C3 C4 109.470 3.000
NGZ C3 O3 HO3 109.470 3.000
NGZ C3 C4 H4 108.340 3.000
NGZ C3 C4 O4 109.470 3.000
NGZ C3 C4 C5 111.000 3.000
NGZ H4 C4 O4 109.470 3.000
NGZ H4 C4 C5 108.340 3.000
NGZ O4 C4 C5 109.470 3.000
NGZ C4 O4 HB 109.470 3.000
NGZ C4 C5 H5 108.340 3.000
NGZ C4 C5 C6 111.000 3.000
NGZ C4 C5 O5 109.470 3.000
NGZ H5 C5 C6 108.340 3.000
NGZ H5 C5 O5 109.470 3.000
NGZ C6 C5 O5 109.470 3.000
NGZ C5 C6 H61 109.470 3.000
NGZ C5 C6 H62 109.470 3.000
NGZ C5 C6 O6 109.470 3.000
NGZ H61 C6 H62 107.900 3.000
NGZ H61 C6 O6 109.470 3.000
NGZ H62 C6 O6 109.470 3.000
NGZ C6 O6 HO6 109.470 3.000
NGZ C5 O5 C1 111.800 3.000
NGZ O5 C1 H1 109.470 3.000
NGZ O5 C1 O1 109.470 3.000
NGZ O5 C1 C2 109.470 3.000
NGZ H1 C1 O1 109.470 3.000
NGZ H1 C1 C2 108.340 3.000
NGZ O1 C1 C2 109.470 3.000
NGZ C1 O1 HO1 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
NGZ var_1 O7 C7 C8 H81 0.018 20.000 1
NGZ CONST_1 O7 C7 N2 C2 0.000 0.000 0
NGZ var_2 C7 N2 C2 C3 155.223 20.000 3
NGZ var_3 N2 C2 C3 C4 180.000 20.000 3
NGZ var_4 C2 C3 O3 HO3 -179.276 20.000 1
NGZ var_5 C2 C3 C4 C5 -60.000 20.000 3
NGZ var_6 C3 C4 O4 HB 179.647 20.000 1
NGZ var_7 C3 C4 C5 O5 60.000 20.000 3
NGZ var_8 C4 C5 C6 O6 174.689 20.000 3
NGZ var_9 C5 C6 O6 HO6 179.988 20.000 1
NGZ var_10 C4 C5 O5 C1 -60.000 20.000 1
NGZ var_11 C5 O5 C1 O1 -60.000 20.000 1
NGZ var_12 O5 C1 C2 N2 180.000 20.000 3
NGZ var_13 O5 C1 O1 HO1 -59.702 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
NGZ chir_01 C1 C2 O5 O1 negativ
NGZ chir_02 C2 C1 C3 N2 positiv
NGZ chir_03 C3 C2 C4 O3 negativ
NGZ chir_04 C4 C3 C5 O4 positiv
NGZ chir_05 C5 C4 C6 O5 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
NGZ plan-1 C7 0.020
NGZ plan-1 C8 0.020
NGZ plan-1 N2 0.020
NGZ plan-1 O7 0.020
NGZ plan-1 HN2 0.020
NGZ plan-2 N2 0.020
NGZ plan-2 C2 0.020
NGZ plan-2 C7 0.020
NGZ plan-2 HN2 0.020
# ------------------------------------------------------
|
