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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
MUR MUR 'MURAMIC ACID ' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MUR
#
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
MUR O9 O OC -0.500 0.000 0.000 0.000
MUR C8 C C 0.000 -1.033 -0.561 -0.428
MUR O8 O OC -0.500 -1.113 -1.809 -0.427
MUR C7 C CH1 0.000 -2.181 0.266 -0.946
MUR H7 H H 0.000 -2.549 0.924 -0.146
MUR C9 C CH3 0.000 -1.704 1.117 -2.126
MUR H93 H H 0.000 -2.509 1.700 -2.492
MUR H92 H H 0.000 -0.922 1.757 -1.809
MUR H91 H H 0.000 -1.348 0.484 -2.898
MUR O3 O O2 0.000 -3.235 -0.596 -1.376
MUR C3 C CH1 0.000 -4.458 0.116 -1.179
MUR H3 H H 0.000 -4.279 1.194 -1.287
MUR C2 C CH1 0.000 -5.001 -0.176 0.222
MUR H2 H H 0.000 -5.078 -1.263 0.368
MUR N2 N NH2 0.000 -4.097 0.391 1.230
MUR HN22 H H 0.000 -3.260 0.885 0.945
MUR HN21 H H 0.000 -4.304 0.291 2.216
MUR C4 C CH1 0.000 -5.491 -0.340 -2.215
MUR H4 H H 0.000 -5.588 -1.434 -2.178
MUR O4 O OH1 0.000 -5.075 0.057 -3.523
MUR HO4 H H 0.000 -5.733 -0.229 -4.171
MUR C5 C CH1 0.000 -6.840 0.303 -1.890
MUR H5 H H 0.000 -6.736 1.397 -1.906
MUR C6 C CH2 0.000 -7.872 -0.123 -2.936
MUR H61 H H 0.000 -7.979 -1.210 -2.919
MUR H62 H H 0.000 -7.537 0.193 -3.926
MUR O6 O OH1 0.000 -9.130 0.485 -2.640
MUR HO6 H H 0.000 -9.781 0.215 -3.302
MUR O5 O O2 0.000 -7.277 -0.110 -0.597
MUR C1 C CH1 0.000 -6.388 0.457 0.362
MUR H1 H H 0.000 -6.312 1.541 0.194
MUR O1 O OH1 0.000 -6.891 0.215 1.677
MUR HO1 H H 0.000 -7.766 0.616 1.765
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
MUR O9 n/a C8 START
MUR C8 O9 C7 .
MUR O8 C8 . .
MUR C7 C8 O3 .
MUR H7 C7 . .
MUR C9 C7 H91 .
MUR H93 C9 . .
MUR H92 C9 . .
MUR H91 C9 . .
MUR O3 C7 C3 .
MUR C3 O3 C4 .
MUR H3 C3 . .
MUR C2 C3 N2 .
MUR H2 C2 . .
MUR N2 C2 HN21 .
MUR HN22 N2 . .
MUR HN21 N2 . .
MUR C4 C3 C5 .
MUR H4 C4 . .
MUR O4 C4 HO4 .
MUR HO4 O4 . .
MUR C5 C4 O5 .
MUR H5 C5 . .
MUR C6 C5 O6 .
MUR H61 C6 . .
MUR H62 C6 . .
MUR O6 C6 HO6 .
MUR HO6 O6 . .
MUR O5 C5 C1 .
MUR C1 O5 O1 .
MUR H1 C1 . .
MUR O1 C1 HO1 .
MUR HO1 O1 . END
MUR 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
MUR O1 C1 single 1.432 0.020
MUR C1 C2 single 1.524 0.020
MUR C1 O5 single 1.426 0.020
MUR H1 C1 single 1.099 0.020
MUR HO1 O1 single 0.967 0.020
MUR N2 C2 single 1.450 0.020
MUR C2 C3 single 1.524 0.020
MUR H2 C2 single 1.099 0.020
MUR HN21 N2 single 1.010 0.020
MUR HN22 N2 single 1.010 0.020
MUR C3 O3 single 1.426 0.020
MUR C4 C3 single 1.524 0.020
MUR H3 C3 single 1.099 0.020
MUR O3 C7 single 1.426 0.020
MUR O4 C4 single 1.432 0.020
MUR C5 C4 single 1.524 0.020
MUR H4 C4 single 1.099 0.020
MUR HO4 O4 single 0.967 0.020
MUR O5 C5 single 1.426 0.020
MUR C6 C5 single 1.524 0.020
MUR H5 C5 single 1.099 0.020
MUR O6 C6 single 1.432 0.020
MUR H61 C6 single 1.092 0.020
MUR H62 C6 single 1.092 0.020
MUR HO6 O6 single 0.967 0.020
MUR C7 C8 single 1.500 0.020
MUR C9 C7 single 1.524 0.020
MUR H7 C7 single 1.099 0.020
MUR O8 C8 deloc 1.250 0.020
MUR C8 O9 deloc 1.250 0.020
MUR H91 C9 single 1.059 0.020
MUR H92 C9 single 1.059 0.020
MUR H93 C9 single 1.059 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
MUR O9 C8 O8 123.000 3.000
MUR O9 C8 C7 118.500 3.000
MUR O8 C8 C7 118.500 3.000
MUR C8 C7 H7 108.810 3.000
MUR C8 C7 C9 109.470 3.000
MUR C8 C7 O3 109.470 3.000
MUR H7 C7 C9 108.340 3.000
MUR H7 C7 O3 109.470 3.000
MUR C9 C7 O3 109.470 3.000
MUR C7 C9 H93 109.470 3.000
MUR C7 C9 H92 109.470 3.000
MUR C7 C9 H91 109.470 3.000
MUR H93 C9 H92 109.470 3.000
MUR H93 C9 H91 109.470 3.000
MUR H92 C9 H91 109.470 3.000
MUR C7 O3 C3 111.800 3.000
MUR O3 C3 H3 109.470 3.000
MUR O3 C3 C2 109.470 3.000
MUR O3 C3 C4 109.470 3.000
MUR H3 C3 C2 108.340 3.000
MUR H3 C3 C4 108.340 3.000
MUR C2 C3 C4 111.000 3.000
MUR C3 C2 H2 108.340 3.000
MUR C3 C2 N2 109.470 3.000
MUR C3 C2 C1 111.000 3.000
MUR H2 C2 N2 109.470 3.000
MUR H2 C2 C1 108.340 3.000
MUR N2 C2 C1 109.470 3.000
MUR C2 N2 HN22 120.000 3.000
MUR C2 N2 HN21 120.000 3.000
MUR HN22 N2 HN21 120.000 3.000
MUR C3 C4 H4 108.340 3.000
MUR C3 C4 O4 109.470 3.000
MUR C3 C4 C5 111.000 3.000
MUR H4 C4 O4 109.470 3.000
MUR H4 C4 C5 108.340 3.000
MUR O4 C4 C5 109.470 3.000
MUR C4 O4 HO4 109.470 3.000
MUR C4 C5 H5 108.340 3.000
MUR C4 C5 C6 111.000 3.000
MUR C4 C5 O5 109.470 3.000
MUR H5 C5 C6 108.340 3.000
MUR H5 C5 O5 109.470 3.000
MUR C6 C5 O5 109.470 3.000
MUR C5 C6 H61 109.470 3.000
MUR C5 C6 H62 109.470 3.000
MUR C5 C6 O6 109.470 3.000
MUR H61 C6 H62 107.900 3.000
MUR H61 C6 O6 109.470 3.000
MUR H62 C6 O6 109.470 3.000
MUR C6 O6 HO6 109.470 3.000
MUR C5 O5 C1 111.800 3.000
MUR O5 C1 H1 109.470 3.000
MUR O5 C1 O1 109.470 3.000
MUR O5 C1 C2 109.470 3.000
MUR H1 C1 O1 109.470 3.000
MUR H1 C1 C2 108.340 3.000
MUR O1 C1 C2 109.470 3.000
MUR 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
MUR var_1 O9 C8 C7 O3 179.960 20.000 3
MUR var_2 C8 C7 C9 H91 60.025 20.000 3
MUR var_3 C8 C7 O3 C3 150.010 20.000 1
MUR var_4 C7 O3 C3 C4 150.320 20.000 1
MUR var_5 O3 C3 C2 N2 60.000 20.000 3
MUR var_6 C3 C2 N2 HN21 179.980 20.000 1
MUR var_7 O3 C3 C4 C5 180.000 20.000 3
MUR var_8 C3 C4 O4 HO4 -179.692 20.000 1
MUR var_9 C3 C4 C5 O5 -60.000 20.000 3
MUR var_10 C4 C5 C6 O6 -179.526 20.000 3
MUR var_11 C5 C6 O6 HO6 179.992 20.000 1
MUR var_12 C4 C5 O5 C1 60.000 20.000 1
MUR var_13 C5 O5 C1 O1 180.000 20.000 1
MUR var_14 O5 C1 C2 C3 60.000 20.000 3
MUR var_15 O5 C1 O1 HO1 -59.691 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
MUR chir_01 C1 O1 C2 O5 negativ
MUR chir_02 C2 C1 N2 C3 positiv
MUR chir_03 C3 C2 O3 C4 negativ
MUR chir_04 C4 C3 O4 C5 positiv
MUR chir_05 C5 C4 O5 C6 positiv
MUR chir_06 C7 O3 C8 C9 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
MUR plan-1 N2 0.020
MUR plan-1 C2 0.020
MUR plan-1 HN21 0.020
MUR plan-1 HN22 0.020
MUR plan-2 C8 0.020
MUR plan-2 C7 0.020
MUR plan-2 O8 0.020
MUR plan-2 O9 0.020
# ------------------------------------------------------
|
