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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
AMU AMU 'BETA-N-ACETYLMURAMIC ACID ' pyranose 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMU
#
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
AMU C1 C CH1 0.000 0.000 0.000 0.000
AMU H1 H H 0.000 0.269 1.043 0.219
AMU O1 O OH1 0.000 0.333 -0.300 -1.357
AMU HO1 H H 0.000 1.282 -0.173 -1.491
AMU O5 O O2 0.000 0.725 -0.868 0.869
AMU C5 C CH1 0.000 0.505 -0.424 2.205
AMU H5 H H 0.000 0.739 0.648 2.276
AMU C6 C CH2 0.000 1.414 -1.205 3.156
AMU H61 H H 0.000 1.179 -2.269 3.090
AMU H62 H H 0.000 1.251 -0.861 4.180
AMU O6 O OH1 0.000 2.779 -0.994 2.793
AMU HO6 H H 0.000 3.352 -1.488 3.395
AMU C4 C CH1 0.000 -0.957 -0.652 2.594
AMU H4 H H 0.000 -1.199 -1.720 2.502
AMU O4 O OH1 0.000 -1.166 -0.230 3.943
AMU HO4 H H 0.000 -0.598 -0.744 4.533
AMU C3 C CH1 0.000 -1.856 0.161 1.657
AMU H3 H H 0.000 -1.691 1.234 1.827
AMU C2 C CH1 0.000 -1.505 -0.190 0.208
AMU H2 H H 0.000 -1.773 -1.237 0.009
AMU N2 N NH1 0.000 -2.240 0.684 -0.708
AMU HN2 H H 0.000 -2.491 1.619 -0.421
AMU C7 C C 0.000 -2.581 0.242 -1.934
AMU O7 O O 0.000 -2.280 -0.881 -2.279
AMU C8 C CH3 0.000 -3.338 1.142 -2.877
AMU H83 H H 0.000 -4.262 1.418 -2.438
AMU H82 H H 0.000 -2.767 2.012 -3.071
AMU H81 H H 0.000 -3.520 0.630 -3.787
AMU O3 O O2 0.000 -3.225 -0.159 1.909
AMU C9 C CH1 0.000 -3.953 1.068 1.860
AMU H9 H H 0.000 -3.457 1.760 1.164
AMU C11 C CH3 0.000 -3.996 1.693 3.256
AMU H113 H H 0.000 -3.008 1.868 3.596
AMU H112 H H 0.000 -4.523 2.611 3.217
AMU H111 H H 0.000 -4.487 1.034 3.924
AMU C10 C C 0.000 -5.358 0.803 1.385
AMU O10 O OC -0.500 -5.713 -0.364 1.108
AMU O11 O OC -0.500 -6.170 1.747 1.269
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
AMU C1 n/a O5 START
AMU H1 C1 . .
AMU O1 C1 HO1 .
AMU HO1 O1 . .
AMU O5 C1 . END
AMU C5 O5 C4 .
AMU H5 C5 . .
AMU C6 C5 O6 .
AMU H61 C6 . .
AMU H62 C6 . .
AMU O6 C6 HO6 .
AMU HO6 O6 . .
AMU C4 C5 C3 .
AMU H4 C4 . .
AMU O4 C4 HO4 .
AMU HO4 O4 . .
AMU C3 C4 O3 .
AMU H3 C3 . .
AMU C2 C3 N2 .
AMU H2 C2 . .
AMU N2 C2 C7 .
AMU HN2 N2 . .
AMU C7 N2 C8 .
AMU O7 C7 . .
AMU C8 C7 H81 .
AMU H83 C8 . .
AMU H82 C8 . .
AMU H81 C8 . .
AMU O3 C3 C9 .
AMU C9 O3 C10 .
AMU H9 C9 . .
AMU C11 C9 H111 .
AMU H113 C11 . .
AMU H112 C11 . .
AMU H111 C11 . .
AMU C10 C9 O11 .
AMU O10 C10 . .
AMU O11 C10 . .
AMU 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
AMU C1 C2 single 1.524 0.020
AMU O1 C1 single 1.432 0.020
AMU O5 C1 single 1.426 0.020
AMU H1 C1 single 1.099 0.020
AMU C2 C3 single 1.524 0.020
AMU N2 C2 single 1.450 0.020
AMU H2 C2 single 1.099 0.020
AMU C3 C4 single 1.524 0.020
AMU O3 C3 single 1.426 0.020
AMU H3 C3 single 1.099 0.020
AMU C4 C5 single 1.524 0.020
AMU O4 C4 single 1.432 0.020
AMU H4 C4 single 1.099 0.020
AMU C6 C5 single 1.524 0.020
AMU C5 O5 single 1.426 0.020
AMU H5 C5 single 1.099 0.020
AMU O6 C6 single 1.432 0.020
AMU H61 C6 single 1.092 0.020
AMU H62 C6 single 1.092 0.020
AMU C8 C7 single 1.500 0.020
AMU O7 C7 double 1.220 0.020
AMU C7 N2 single 1.330 0.020
AMU H81 C8 single 1.059 0.020
AMU H82 C8 single 1.059 0.020
AMU H83 C8 single 1.059 0.020
AMU C10 C9 single 1.500 0.020
AMU C11 C9 single 1.524 0.020
AMU C9 O3 single 1.426 0.020
AMU H9 C9 single 1.099 0.020
AMU O10 C10 deloc 1.250 0.020
AMU O11 C10 deloc 1.250 0.020
AMU H111 C11 single 1.059 0.020
AMU H112 C11 single 1.059 0.020
AMU H113 C11 single 1.059 0.020
AMU HO1 O1 single 0.967 0.020
AMU HO4 O4 single 0.967 0.020
AMU HO6 O6 single 0.967 0.020
AMU HN2 N2 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
AMU H1 C1 O1 109.470 3.000
AMU H1 C1 O5 109.470 3.000
AMU O1 C1 O5 109.470 3.000
AMU H1 C1 C2 108.340 3.000
AMU O1 C1 C2 109.470 3.000
AMU O5 C1 C2 109.470 3.000
AMU C1 O1 HO1 109.470 3.000
AMU C1 O5 C5 111.800 3.000
AMU O5 C5 H5 109.470 3.000
AMU O5 C5 C6 109.470 3.000
AMU O5 C5 C4 109.470 3.000
AMU H5 C5 C6 108.340 3.000
AMU H5 C5 C4 108.340 3.000
AMU C6 C5 C4 111.000 3.000
AMU C5 C6 H61 109.470 3.000
AMU C5 C6 H62 109.470 3.000
AMU C5 C6 O6 109.470 3.000
AMU H61 C6 H62 107.900 3.000
AMU H61 C6 O6 109.470 3.000
AMU H62 C6 O6 109.470 3.000
AMU C6 O6 HO6 109.470 3.000
AMU C5 C4 H4 108.340 3.000
AMU C5 C4 O4 109.470 3.000
AMU C5 C4 C3 111.000 3.000
AMU H4 C4 O4 109.470 3.000
AMU H4 C4 C3 108.340 3.000
AMU O4 C4 C3 109.470 3.000
AMU C4 O4 HO4 109.470 3.000
AMU C4 C3 H3 108.340 3.000
AMU C4 C3 C2 111.000 3.000
AMU C4 C3 O3 109.470 3.000
AMU H3 C3 C2 108.340 3.000
AMU H3 C3 O3 109.470 3.000
AMU C2 C3 O3 109.470 3.000
AMU C3 C2 H2 108.340 3.000
AMU C3 C2 N2 110.000 3.000
AMU C3 C2 C1 111.000 3.000
AMU H2 C2 N2 108.550 3.000
AMU H2 C2 C1 108.340 3.000
AMU N2 C2 C1 110.000 3.000
AMU C2 N2 HN2 118.500 3.000
AMU C2 N2 C7 121.500 3.000
AMU HN2 N2 C7 120.000 3.000
AMU N2 C7 O7 123.000 3.000
AMU N2 C7 C8 116.500 3.000
AMU O7 C7 C8 123.000 3.000
AMU C7 C8 H83 109.470 3.000
AMU C7 C8 H82 109.470 3.000
AMU C7 C8 H81 109.470 3.000
AMU H83 C8 H82 109.470 3.000
AMU H83 C8 H81 109.470 3.000
AMU H82 C8 H81 109.470 3.000
AMU C3 O3 C9 111.800 3.000
AMU O3 C9 H9 109.470 3.000
AMU O3 C9 C11 109.470 3.000
AMU O3 C9 C10 109.470 3.000
AMU H9 C9 C11 108.340 3.000
AMU H9 C9 C10 108.810 3.000
AMU C11 C9 C10 109.470 3.000
AMU C9 C11 H113 109.470 3.000
AMU C9 C11 H112 109.470 3.000
AMU C9 C11 H111 109.470 3.000
AMU H113 C11 H112 109.470 3.000
AMU H113 C11 H111 109.470 3.000
AMU H112 C11 H111 109.470 3.000
AMU C9 C10 O10 118.500 3.000
AMU C9 C10 O11 118.500 3.000
AMU O10 C10 O11 123.000 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
AMU var_1 O5 C1 O1 HO1 -59.955 20.000 1
AMU var_2 C1 O5 C5 C4 60.000 20.000 1
AMU var_3 O5 C5 C6 O6 59.568 20.000 3
AMU var_4 C5 C6 O6 HO6 179.981 20.000 1
AMU var_5 O5 C5 C4 C3 -60.000 20.000 3
AMU var_6 C5 C4 O4 HO4 -60.385 20.000 1
AMU var_7 C5 C4 C3 O3 180.000 20.000 3
AMU var_8 C4 C3 C2 N2 180.000 20.000 3
AMU var_9 C3 C2 C1 O5 60.000 20.000 3
AMU var_10 C3 C2 N2 C7 -150.357 20.000 3
AMU CONST_1 C2 N2 C7 C8 180.000 0.000 0
AMU var_11 N2 C7 C8 H81 -179.926 20.000 1
AMU var_12 C4 C3 O3 C9 138.854 20.000 1
AMU var_13 C3 O3 C9 C10 149.968 20.000 1
AMU var_14 O3 C9 C11 H111 -60.924 20.000 3
AMU var_15 O3 C9 C10 O11 -179.972 20.000 3
AMU 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
AMU chir_01 C1 C2 O1 O5 positiv
AMU chir_02 C2 C1 C3 N2 negativ
AMU chir_03 C3 C2 C4 O3 positiv
AMU chir_04 C4 C3 C5 O4 negativ
AMU chir_05 C5 C4 C6 O5 negativ
AMU chir_06 C9 C10 C11 O3 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
AMU plan-1 C7 0.020
AMU plan-1 C8 0.020
AMU plan-1 O7 0.020
AMU plan-1 N2 0.020
AMU plan-1 HN2 0.020
AMU plan-2 C10 0.020
AMU plan-2 C9 0.020
AMU plan-2 O10 0.020
AMU plan-2 O11 0.020
AMU plan-3 N2 0.020
AMU plan-3 C2 0.020
AMU plan-3 C7 0.020
AMU plan-3 HN2 0.020
# ------------------------------------------------------
|
