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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
MDP MDP 'N-CARBOXY-N-METHYL-MURAMIC ACID ' pyranose 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDP
#
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
MDP C1 C CH1 0.000 0.000 0.000 0.000
MDP H1 H H 0.000 -0.004 -0.339 -1.045
MDP O1 O OH1 0.000 1.288 -0.235 0.572
MDP HO1 H H 0.000 1.956 0.254 0.071
MDP O5 O O2 0.000 -0.297 1.396 0.049
MDP C5 C CH1 0.000 -1.559 1.746 -0.523
MDP H5 H H 0.000 -1.584 1.430 -1.576
MDP C6 C CH2 0.000 -1.755 3.261 -0.441
MDP H61 H H 0.000 -1.643 3.586 0.595
MDP H62 H H 0.000 -2.756 3.517 -0.795
MDP O6 O OH1 0.000 -0.778 3.913 -1.255
MDP HO6 H H 0.000 -0.903 4.870 -1.203
MDP C4 C CH1 0.000 -2.680 1.043 0.247
MDP H4 H H 0.000 -2.682 1.390 1.290
MDP O4 O OH1 0.000 -3.938 1.345 -0.360
MDP HO4 H H 0.000 -4.086 2.300 -0.336
MDP C3 C CH1 0.000 -2.442 -0.470 0.210
MDP H3 H H 0.000 -2.491 -0.825 -0.829
MDP O3 O O2 0.000 -3.443 -1.129 0.988
MDP C7 C CH1 0.000 -4.137 -2.163 0.288
MDP H7 H H 0.000 -3.456 -2.641 -0.430
MDP C9 C CH3 0.000 -5.326 -1.560 -0.463
MDP H93 H H 0.000 -5.940 -1.027 0.216
MDP H92 H H 0.000 -4.974 -0.900 -1.212
MDP H91 H H 0.000 -5.891 -2.335 -0.914
MDP C8 C C 0.000 -4.633 -3.192 1.271
MDP O9 O OC -0.500 -5.189 -4.234 0.859
MDP O8 O OC -0.500 -4.489 -3.003 2.499
MDP C2 C CH1 0.000 -1.058 -0.773 0.792
MDP H2 H H 0.000 -1.026 -0.465 1.846
MDP N2 N N 0.000 -0.790 -2.210 0.693
MDP C11 C CH3 0.000 -0.532 -2.992 1.905
MDP H113 H H 0.000 0.112 -3.801 1.675
MDP H112 H H 0.000 -0.075 -2.375 2.635
MDP H111 H H 0.000 -1.447 -3.369 2.286
MDP C10 C C 0.000 -0.782 -2.814 -0.512
MDP O11 O OH1 0.000 -0.536 -4.134 -0.602
MDP H11 H H 0.000 -0.564 -4.409 -1.530
MDP O10 O O 0.000 -0.995 -2.165 -1.517
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
MDP C1 n/a O5 START
MDP H1 C1 . .
MDP O1 C1 HO1 .
MDP HO1 O1 . .
MDP O5 C1 . END
MDP C5 O5 C4 .
MDP H5 C5 . .
MDP C6 C5 O6 .
MDP H61 C6 . .
MDP H62 C6 . .
MDP O6 C6 HO6 .
MDP HO6 O6 . .
MDP C4 C5 C3 .
MDP H4 C4 . .
MDP O4 C4 HO4 .
MDP HO4 O4 . .
MDP C3 C4 C2 .
MDP H3 C3 . .
MDP O3 C3 C7 .
MDP C7 O3 C8 .
MDP H7 C7 . .
MDP C9 C7 H91 .
MDP H93 C9 . .
MDP H92 C9 . .
MDP H91 C9 . .
MDP C8 C7 O8 .
MDP O9 C8 . .
MDP O8 C8 . .
MDP C2 C3 N2 .
MDP H2 C2 . .
MDP N2 C2 C10 .
MDP C11 N2 H111 .
MDP H113 C11 . .
MDP H112 C11 . .
MDP H111 C11 . .
MDP C10 N2 O10 .
MDP O11 C10 H11 .
MDP H11 O11 . .
MDP O10 C10 . .
MDP 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
MDP O1 C1 single 1.432 0.020
MDP C1 C2 single 1.524 0.020
MDP O5 C1 single 1.426 0.020
MDP H1 C1 single 1.099 0.020
MDP HO1 O1 single 0.967 0.020
MDP N2 C2 single 1.455 0.020
MDP C2 C3 single 1.524 0.020
MDP H2 C2 single 1.099 0.020
MDP C10 N2 single 1.330 0.020
MDP C11 N2 single 1.455 0.020
MDP O3 C3 single 1.426 0.020
MDP C3 C4 single 1.524 0.020
MDP H3 C3 single 1.099 0.020
MDP C7 O3 single 1.426 0.020
MDP O4 C4 single 1.432 0.020
MDP C4 C5 single 1.524 0.020
MDP H4 C4 single 1.099 0.020
MDP HO4 O4 single 0.967 0.020
MDP C5 O5 single 1.426 0.020
MDP C6 C5 single 1.524 0.020
MDP H5 C5 single 1.099 0.020
MDP O6 C6 single 1.432 0.020
MDP H61 C6 single 1.092 0.020
MDP H62 C6 single 1.092 0.020
MDP HO6 O6 single 0.967 0.020
MDP C8 C7 single 1.500 0.020
MDP C9 C7 single 1.524 0.020
MDP H7 C7 single 1.099 0.020
MDP O8 C8 deloc 1.250 0.020
MDP O9 C8 deloc 1.250 0.020
MDP H91 C9 single 1.059 0.020
MDP H92 C9 single 1.059 0.020
MDP H93 C9 single 1.059 0.020
MDP O10 C10 double 1.220 0.020
MDP O11 C10 single 1.330 0.020
MDP H11 O11 single 0.967 0.020
MDP H111 C11 single 1.059 0.020
MDP H112 C11 single 1.059 0.020
MDP H113 C11 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
MDP H1 C1 O1 109.470 3.000
MDP H1 C1 O5 109.470 3.000
MDP O1 C1 O5 109.470 3.000
MDP H1 C1 C2 108.340 3.000
MDP O1 C1 C2 109.470 3.000
MDP O5 C1 C2 109.470 3.000
MDP C1 O1 HO1 109.470 3.000
MDP C1 O5 C5 111.800 3.000
MDP O5 C5 H5 109.470 3.000
MDP O5 C5 C6 109.470 3.000
MDP O5 C5 C4 109.470 3.000
MDP H5 C5 C6 108.340 3.000
MDP H5 C5 C4 108.340 3.000
MDP C6 C5 C4 111.000 3.000
MDP C5 C6 H61 109.470 3.000
MDP C5 C6 H62 109.470 3.000
MDP C5 C6 O6 109.470 3.000
MDP H61 C6 H62 107.900 3.000
MDP H61 C6 O6 109.470 3.000
MDP H62 C6 O6 109.470 3.000
MDP C6 O6 HO6 109.470 3.000
MDP C5 C4 H4 108.340 3.000
MDP C5 C4 O4 109.470 3.000
MDP C5 C4 C3 111.000 3.000
MDP H4 C4 O4 109.470 3.000
MDP H4 C4 C3 108.340 3.000
MDP O4 C4 C3 109.470 3.000
MDP C4 O4 HO4 109.470 3.000
MDP C4 C3 H3 108.340 3.000
MDP C4 C3 O3 109.470 3.000
MDP C4 C3 C2 111.000 3.000
MDP H3 C3 O3 109.470 3.000
MDP H3 C3 C2 108.340 3.000
MDP O3 C3 C2 109.470 3.000
MDP C3 O3 C7 111.800 3.000
MDP O3 C7 H7 109.470 3.000
MDP O3 C7 C9 109.470 3.000
MDP O3 C7 C8 109.470 3.000
MDP H7 C7 C9 108.340 3.000
MDP H7 C7 C8 108.810 3.000
MDP C9 C7 C8 109.470 3.000
MDP C7 C9 H93 109.470 3.000
MDP C7 C9 H92 109.470 3.000
MDP C7 C9 H91 109.470 3.000
MDP H93 C9 H92 109.470 3.000
MDP H93 C9 H91 109.470 3.000
MDP H92 C9 H91 109.470 3.000
MDP C7 C8 O9 118.500 3.000
MDP C7 C8 O8 118.500 3.000
MDP O9 C8 O8 123.000 3.000
MDP C3 C2 H2 108.340 3.000
MDP C3 C2 N2 105.000 3.000
MDP C3 C2 C1 111.000 3.000
MDP H2 C2 N2 109.470 3.000
MDP H2 C2 C1 108.340 3.000
MDP N2 C2 C1 105.000 3.000
MDP C2 N2 C11 120.000 3.000
MDP C2 N2 C10 121.000 3.000
MDP C11 N2 C10 127.000 3.000
MDP N2 C11 H113 109.470 3.000
MDP N2 C11 H112 109.470 3.000
MDP N2 C11 H111 109.470 3.000
MDP H113 C11 H112 109.470 3.000
MDP H113 C11 H111 109.470 3.000
MDP H112 C11 H111 109.470 3.000
MDP N2 C10 O11 120.000 3.000
MDP N2 C10 O10 123.000 3.000
MDP O11 C10 O10 119.000 3.000
MDP C10 O11 H11 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
MDP var_1 O5 C1 O1 HO1 -60.030 20.000 1
MDP var_2 C1 O5 C5 C4 60.000 20.000 1
MDP var_3 O5 C5 C6 O6 65.025 20.000 3
MDP var_4 C5 C6 O6 HO6 -179.984 20.000 1
MDP var_5 O5 C5 C4 C3 -60.000 20.000 3
MDP var_6 C5 C4 O4 HO4 -60.305 20.000 1
MDP var_7 C5 C4 C3 C2 60.000 20.000 3
MDP var_8 C4 C3 O3 C7 126.733 20.000 1
MDP var_9 C3 O3 C7 C8 152.647 20.000 1
MDP var_10 O3 C7 C9 H91 -175.122 20.000 3
MDP var_11 O3 C7 C8 O8 5.032 20.000 3
MDP var_12 C4 C3 C2 N2 180.000 20.000 3
MDP var_13 C3 C2 C1 O5 60.000 20.000 3
MDP var_14 C3 C2 N2 C10 59.693 20.000 3
MDP var_15 C2 N2 C11 H111 89.962 20.000 1
MDP CONST_1 C2 N2 C10 O10 0.000 0.000 0
MDP var_16 N2 C10 O11 H11 -179.936 20.000 1
MDP 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
MDP chir_01 C1 O1 C2 O5 negativ
MDP chir_02 C2 C1 N2 C3 positiv
MDP chir_03 C3 C2 O3 C4 negativ
MDP chir_04 C4 C3 O4 C5 positiv
MDP chir_05 C5 C4 O5 C6 positiv
MDP 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
MDP plan-1 N2 0.020
MDP plan-1 C2 0.020
MDP plan-1 C10 0.020
MDP plan-1 C11 0.020
MDP plan-2 C8 0.020
MDP plan-2 C7 0.020
MDP plan-2 O8 0.020
MDP plan-2 O9 0.020
MDP plan-3 C10 0.020
MDP plan-3 N2 0.020
MDP plan-3 O10 0.020
MDP plan-3 O11 0.020
# ------------------------------------------------------
|
