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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
NAA NAA 'N-ACETYL-D-ALLOSAMINE ' pyranose 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAA
#
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
NAA C1 C CH1 0.000 0.000 0.000 0.000
NAA H1 H H 0.000 -0.052 -1.092 -0.116
NAA O1 O OH1 0.000 1.168 0.343 0.748
NAA HO1 H H 0.000 1.954 0.033 0.278
NAA O5 O O2 0.000 0.066 0.610 -1.286
NAA C5 C CH1 0.000 -1.019 0.104 -2.061
NAA H5 H H 0.000 -1.003 -0.995 -2.037
NAA C6 C CH2 0.000 -0.879 0.583 -3.506
NAA H61 H H 0.000 -0.896 1.675 -3.530
NAA H62 H H 0.000 -1.711 0.195 -4.099
NAA O6 O OH1 0.000 0.355 0.112 -4.049
NAA HO6 H H 0.000 0.443 0.417 -4.962
NAA C4 C CH1 0.000 -2.345 0.604 -1.486
NAA H4 H H 0.000 -2.355 1.703 -1.488
NAA O4 O OH1 0.000 -3.426 0.115 -2.282
NAA HO4 H H 0.000 -3.327 0.435 -3.189
NAA C3 C CH1 0.000 -2.492 0.092 -0.048
NAA H3 H H 0.000 -3.383 0.541 0.415
NAA O3 O OH1 0.000 -2.621 -1.330 -0.056
NAA HO3 H H 0.000 -3.403 -1.579 -0.568
NAA C2 C CH1 0.000 -1.243 0.492 0.744
NAA H2 H H 0.000 -1.205 1.586 0.842
NAA N2 N NH1 0.000 -1.291 -0.118 2.075
NAA HN2 H H 0.000 -1.765 -1.000 2.210
NAA C7 C C 0.000 -0.704 0.497 3.120
NAA C8 C CH3 0.000 -0.754 -0.131 4.490
NAA H83 H H 0.000 -1.763 -0.241 4.793
NAA H82 H H 0.000 -0.289 -1.083 4.461
NAA H81 H H 0.000 -0.244 0.488 5.182
NAA O7 O O 0.000 -0.136 1.556 2.959
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
NAA C1 n/a O5 START
NAA H1 C1 . .
NAA O1 C1 HO1 .
NAA HO1 O1 . .
NAA O5 C1 . END
NAA C5 O5 C4 .
NAA H5 C5 . .
NAA C6 C5 O6 .
NAA H61 C6 . .
NAA H62 C6 . .
NAA O6 C6 HO6 .
NAA HO6 O6 . .
NAA C4 C5 C3 .
NAA H4 C4 . .
NAA O4 C4 HO4 .
NAA HO4 O4 . .
NAA C3 C4 C2 .
NAA H3 C3 . .
NAA O3 C3 HO3 .
NAA HO3 O3 . .
NAA C2 C3 N2 .
NAA H2 C2 . .
NAA N2 C2 C7 .
NAA HN2 N2 . .
NAA C7 N2 O7 .
NAA C8 C7 H81 .
NAA H83 C8 . .
NAA H82 C8 . .
NAA H81 C8 . .
NAA O7 C7 . .
NAA 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
NAA C1 C2 single 1.524 0.020
NAA O1 C1 single 1.432 0.020
NAA O5 C1 single 1.426 0.020
NAA H1 C1 single 1.099 0.020
NAA C2 C3 single 1.524 0.020
NAA N2 C2 single 1.450 0.020
NAA H2 C2 single 1.099 0.020
NAA C3 C4 single 1.524 0.020
NAA O3 C3 single 1.432 0.020
NAA H3 C3 single 1.099 0.020
NAA C4 C5 single 1.524 0.020
NAA O4 C4 single 1.432 0.020
NAA H4 C4 single 1.099 0.020
NAA C6 C5 single 1.524 0.020
NAA C5 O5 single 1.426 0.020
NAA H5 C5 single 1.099 0.020
NAA O6 C6 single 1.432 0.020
NAA H61 C6 single 1.092 0.020
NAA H62 C6 single 1.092 0.020
NAA C8 C7 single 1.500 0.020
NAA C7 N2 single 1.330 0.020
NAA O7 C7 double 1.220 0.020
NAA H81 C8 single 1.059 0.020
NAA H82 C8 single 1.059 0.020
NAA H83 C8 single 1.059 0.020
NAA HN2 N2 single 1.010 0.020
NAA HO1 O1 single 0.967 0.020
NAA HO3 O3 single 0.967 0.020
NAA HO4 O4 single 0.967 0.020
NAA 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
NAA H1 C1 O1 109.470 3.000
NAA H1 C1 O5 109.470 3.000
NAA O1 C1 O5 109.470 3.000
NAA H1 C1 C2 108.340 3.000
NAA O1 C1 C2 109.470 3.000
NAA O5 C1 C2 109.470 3.000
NAA C1 O1 HO1 109.470 3.000
NAA C1 O5 C5 111.800 3.000
NAA O5 C5 H5 109.470 3.000
NAA O5 C5 C6 109.470 3.000
NAA O5 C5 C4 109.470 3.000
NAA H5 C5 C6 108.340 3.000
NAA H5 C5 C4 108.340 3.000
NAA C6 C5 C4 111.000 3.000
NAA C5 C6 H61 109.470 3.000
NAA C5 C6 H62 109.470 3.000
NAA C5 C6 O6 109.470 3.000
NAA H61 C6 H62 107.900 3.000
NAA H61 C6 O6 109.470 3.000
NAA H62 C6 O6 109.470 3.000
NAA C6 O6 HO6 109.470 3.000
NAA C5 C4 H4 108.340 3.000
NAA C5 C4 O4 109.470 3.000
NAA C5 C4 C3 111.000 3.000
NAA H4 C4 O4 109.470 3.000
NAA H4 C4 C3 108.340 3.000
NAA O4 C4 C3 109.470 3.000
NAA C4 O4 HO4 109.470 3.000
NAA C4 C3 H3 108.340 3.000
NAA C4 C3 O3 109.470 3.000
NAA C4 C3 C2 111.000 3.000
NAA H3 C3 O3 109.470 3.000
NAA H3 C3 C2 108.340 3.000
NAA O3 C3 C2 109.470 3.000
NAA C3 O3 HO3 109.470 3.000
NAA C3 C2 H2 108.340 3.000
NAA C3 C2 N2 110.000 3.000
NAA C3 C2 C1 111.000 3.000
NAA H2 C2 N2 108.550 3.000
NAA H2 C2 C1 108.340 3.000
NAA N2 C2 C1 110.000 3.000
NAA C2 N2 HN2 118.500 3.000
NAA C2 N2 C7 121.500 3.000
NAA HN2 N2 C7 120.000 3.000
NAA N2 C7 C8 116.500 3.000
NAA N2 C7 O7 123.000 3.000
NAA C8 C7 O7 123.000 3.000
NAA C7 C8 H83 109.470 3.000
NAA C7 C8 H82 109.470 3.000
NAA C7 C8 H81 109.470 3.000
NAA H83 C8 H82 109.470 3.000
NAA H83 C8 H81 109.470 3.000
NAA 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
NAA var_1 O5 C1 O1 HO1 -59.655 20.000 1
NAA var_2 C1 O5 C5 C4 60.000 20.000 1
NAA var_3 O5 C5 C6 O6 59.893 20.000 3
NAA var_4 C5 C6 O6 HO6 -179.907 20.000 1
NAA var_5 O5 C5 C4 C3 -60.000 20.000 3
NAA var_6 C5 C4 O4 HO4 -59.998 20.000 1
NAA var_7 C5 C4 C3 C2 60.000 20.000 3
NAA var_8 C4 C3 O3 HO3 -60.054 20.000 1
NAA var_9 C4 C3 C2 N2 180.000 20.000 3
NAA var_10 C3 C2 C1 O5 60.000 20.000 3
NAA var_11 C3 C2 N2 C7 -150.203 20.000 3
NAA CONST_1 C2 N2 C7 O7 0.000 0.000 0
NAA var_12 N2 C7 C8 H81 -179.979 20.000 1
NAA 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
NAA chir_01 C1 C2 O1 O5 positiv
NAA chir_02 C2 C1 C3 N2 negativ
NAA chir_03 C3 C2 C4 O3 negativ
NAA chir_04 C4 C3 C5 O4 negativ
NAA 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
NAA plan-1 C7 0.020
NAA plan-1 C8 0.020
NAA plan-1 N2 0.020
NAA plan-1 O7 0.020
NAA plan-1 HN2 0.020
NAA plan-2 N2 0.020
NAA plan-2 C2 0.020
NAA plan-2 C7 0.020
NAA plan-2 HN2 0.020
# ------------------------------------------------------
|
