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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
ASG ASG '2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE' pyranose 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASG
#
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
ASG C1 C CH1 0.000 0.000 0.000 0.000
ASG H1 H H 0.000 0.468 -0.992 -0.068
ASG O1 O OH1 0.000 0.903 0.908 0.633
ASG HO1 H H 0.000 1.714 0.971 0.111
ASG O5 O O2 0.000 -0.304 0.472 -1.312
ASG C5 C CH1 0.000 -1.056 -0.543 -1.972
ASG H5 H H 0.000 -0.517 -1.498 -1.907
ASG C6 C CH2 0.000 -1.242 -0.162 -3.442
ASG H6A H H 0.000 -1.777 0.788 -3.506
ASG H6B H H 0.000 -1.819 -0.938 -3.948
ASG O6 O OH1 0.000 0.037 -0.033 -4.066
ASG HO6 H H 0.000 -0.081 0.206 -4.995
ASG C4 C CH1 0.000 -2.427 -0.686 -1.307
ASG H4 H H 0.000 -3.011 -1.455 -1.832
ASG O4 O O2 0.000 -3.119 0.562 -1.366
ASG S S ST 0.000 -4.401 0.318 -2.149
ASG OSB O OS 0.000 -5.032 1.586 -2.262
ASG OSA O OH1 0.000 -5.317 -0.524 -1.273
ASG HOA H H 0.000 -6.169 -0.768 -1.617
ASG OSC O OS 0.000 -4.034 -0.517 -3.239
ASG C3 C CH1 0.000 -2.234 -1.099 0.156
ASG H3 H H 0.000 -1.799 -2.107 0.200
ASG O3 O OH1 0.000 -3.496 -1.093 0.826
ASG HO3 H H 0.000 -3.372 -1.353 1.749
ASG C2 C CH1 0.000 -1.283 -0.099 0.825
ASG H2 H H 0.000 -1.764 0.887 0.876
ASG N N NH1 0.000 -0.962 -0.560 2.178
ASG HN H H 0.000 -0.951 -1.548 2.386
ASG C7 C C 0.000 -0.683 0.335 3.146
ASG O7 O O 0.000 -0.697 1.522 2.896
ASG C8 C CH3 0.000 -0.352 -0.138 4.538
ASG H8C H H 0.000 -1.168 -0.688 4.929
ASG H8B H H 0.000 0.508 -0.757 4.507
ASG H8A H H 0.000 -0.161 0.698 5.160
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
ASG C1 n/a O5 START
ASG H1 C1 . .
ASG O1 C1 HO1 .
ASG HO1 O1 . .
ASG O5 C1 . END
ASG C5 O5 C4 .
ASG H5 C5 . .
ASG C6 C5 O6 .
ASG H6A C6 . .
ASG H6B C6 . .
ASG O6 C6 HO6 .
ASG HO6 O6 . .
ASG C4 C5 C3 .
ASG H4 C4 . .
ASG O4 C4 S .
ASG S O4 OSC .
ASG OSB S . .
ASG OSA S HOA .
ASG HOA OSA . .
ASG OSC S . .
ASG C3 C4 C2 .
ASG H3 C3 . .
ASG O3 C3 HO3 .
ASG HO3 O3 . .
ASG C2 C3 N .
ASG H2 C2 . .
ASG N C2 C7 .
ASG HN N . .
ASG C7 N C8 .
ASG O7 C7 . .
ASG C8 C7 H8A .
ASG H8C C8 . .
ASG H8B C8 . .
ASG H8A C8 . .
ASG 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
ASG C1 C2 single 1.524 0.020
ASG O1 C1 single 1.432 0.020
ASG O5 C1 single 1.426 0.020
ASG H1 C1 single 1.099 0.020
ASG C2 C3 single 1.524 0.020
ASG N C2 single 1.450 0.020
ASG H2 C2 single 1.099 0.020
ASG C3 C4 single 1.524 0.020
ASG O3 C3 single 1.432 0.020
ASG H3 C3 single 1.099 0.020
ASG C4 C5 single 1.524 0.020
ASG O4 C4 single 1.426 0.020
ASG H4 C4 single 1.099 0.020
ASG C6 C5 single 1.524 0.020
ASG C5 O5 single 1.426 0.020
ASG H5 C5 single 1.099 0.020
ASG O6 C6 single 1.432 0.020
ASG H6A C6 single 1.092 0.020
ASG H6B C6 single 1.092 0.020
ASG C8 C7 single 1.500 0.020
ASG C7 N single 1.330 0.020
ASG O7 C7 double 1.220 0.020
ASG H8A C8 single 1.059 0.020
ASG H8B C8 single 1.059 0.020
ASG H8C C8 single 1.059 0.020
ASG HO1 O1 single 0.967 0.020
ASG HN N single 1.010 0.020
ASG HO3 O3 single 0.967 0.020
ASG S O4 single 1.535 0.020
ASG HO6 O6 single 0.967 0.020
ASG OSA S single 1.635 0.020
ASG HOA OSA single 0.967 0.020
ASG OSB S double 1.436 0.020
ASG OSC S double 1.436 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
ASG H1 C1 O1 109.470 3.000
ASG H1 C1 O5 109.470 3.000
ASG O1 C1 O5 109.470 3.000
ASG H1 C1 C2 108.340 3.000
ASG O1 C1 C2 109.470 3.000
ASG O5 C1 C2 109.470 3.000
ASG C1 O1 HO1 109.470 3.000
ASG C1 O5 C5 111.800 3.000
ASG O5 C5 H5 109.470 3.000
ASG O5 C5 C6 109.470 3.000
ASG O5 C5 C4 109.470 3.000
ASG H5 C5 C6 108.340 3.000
ASG H5 C5 C4 108.340 3.000
ASG C6 C5 C4 111.000 3.000
ASG C5 C6 H6A 109.470 3.000
ASG C5 C6 H6B 109.470 3.000
ASG C5 C6 O6 109.470 3.000
ASG H6A C6 H6B 107.900 3.000
ASG H6A C6 O6 109.470 3.000
ASG H6B C6 O6 109.470 3.000
ASG C6 O6 HO6 109.470 3.000
ASG C5 C4 H4 108.340 3.000
ASG C5 C4 O4 109.470 3.000
ASG C5 C4 C3 111.000 3.000
ASG H4 C4 O4 109.470 3.000
ASG H4 C4 C3 108.340 3.000
ASG O4 C4 C3 109.470 3.000
ASG C4 O4 S 120.000 3.000
ASG O4 S OSB 109.500 3.000
ASG O4 S OSA 109.500 3.000
ASG O4 S OSC 109.500 3.000
ASG OSB S OSA 109.500 3.000
ASG OSB S OSC 109.500 3.000
ASG OSA S OSC 109.500 3.000
ASG S OSA HOA 120.000 3.000
ASG C4 C3 H3 108.340 3.000
ASG C4 C3 O3 109.470 3.000
ASG C4 C3 C2 111.000 3.000
ASG H3 C3 O3 109.470 3.000
ASG H3 C3 C2 108.340 3.000
ASG O3 C3 C2 109.470 3.000
ASG C3 O3 HO3 109.470 3.000
ASG C3 C2 H2 108.340 3.000
ASG C3 C2 N 110.000 3.000
ASG C3 C2 C1 111.000 3.000
ASG H2 C2 N 108.550 3.000
ASG H2 C2 C1 108.340 3.000
ASG N C2 C1 110.000 3.000
ASG C2 N HN 118.500 3.000
ASG C2 N C7 121.500 3.000
ASG HN N C7 120.000 3.000
ASG N C7 O7 123.000 3.000
ASG N C7 C8 116.500 3.000
ASG O7 C7 C8 123.000 3.000
ASG C7 C8 H8C 109.470 3.000
ASG C7 C8 H8B 109.470 3.000
ASG C7 C8 H8A 109.470 3.000
ASG H8C C8 H8B 109.470 3.000
ASG H8C C8 H8A 109.470 3.000
ASG H8B C8 H8A 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
ASG var_1 O5 C1 O1 HO1 -59.617 20.000 1
ASG var_2 C1 O5 C5 C4 60.000 20.000 1
ASG var_3 O5 C5 C6 O6 60.015 20.000 3
ASG var_4 C5 C6 O6 HO6 179.931 20.000 1
ASG var_5 O5 C5 C4 C3 -60.000 20.000 3
ASG var_6 C5 C4 O4 S 119.844 20.000 1
ASG var_7 C4 O4 S OSC -41.886 20.000 1
ASG var_8 O4 S OSA HOA 179.970 20.000 1
ASG var_9 C5 C4 C3 C2 60.000 20.000 3
ASG var_10 C4 C3 O3 HO3 -179.996 20.000 1
ASG var_11 C4 C3 C2 N 180.000 20.000 3
ASG var_12 C3 C2 C1 O5 60.000 20.000 3
ASG var_13 C3 C2 N C7 -150.152 20.000 3
ASG CONST_1 C2 N C7 C8 180.000 0.000 0
ASG var_14 N C7 C8 H8A 179.963 20.000 1
ASG 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
ASG chir_01 C1 C2 O1 O5 positiv
ASG chir_02 C2 C1 C3 N negativ
ASG chir_03 C3 C2 C4 O3 positiv
ASG chir_04 C4 C3 C5 O4 positiv
ASG chir_05 C5 C4 C6 O5 negativ
ASG chir_06 S O4 OSA OSB 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
ASG plan-1 C7 0.020
ASG plan-1 C8 0.020
ASG plan-1 N 0.020
ASG plan-1 O7 0.020
ASG plan-1 HN 0.020
ASG plan-2 N 0.020
ASG plan-2 C2 0.020
ASG plan-2 C7 0.020
ASG plan-2 HN 0.020
# ------------------------------------------------------
|
