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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
MXZ MXZ '6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPY' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXZ
#
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
MXZ O4 O OH1 0.000 0.000 0.000 0.000
MXZ HB H H 0.000 0.859 0.264 0.357
MXZ C4 C CH1 0.000 -1.011 0.876 0.499
MXZ H4 H H 0.000 -0.789 1.907 0.189
MXZ C3 C CH1 0.000 -2.376 0.456 -0.057
MXZ H3 H H 0.000 -3.136 1.192 0.239
MXZ O3 O OH1 0.000 -2.310 0.382 -1.482
MXZ HA H H 0.000 -2.071 1.248 -1.839
MXZ C2 C CH1 0.000 -2.738 -0.917 0.521
MXZ H2 H H 0.000 -2.038 -1.673 0.138
MXZ O2 O O2 0.000 -4.069 -1.262 0.135
MXZ CM C CH3 0.000 -4.120 -2.686 0.050
MXZ HMC3 H H 0.000 -3.422 -3.022 -0.673
MXZ HMC2 H H 0.000 -3.881 -3.105 0.993
MXZ HMC1 H H 0.000 -5.094 -2.989 -0.234
MXZ C5 C CH1 0.000 -1.047 0.799 2.027
MXZ H5 H H 0.000 -1.840 1.458 2.407
MXZ C6 C CH3 0.000 0.302 1.249 2.590
MXZ H6C3 H H 0.000 1.068 0.614 2.226
MXZ H6C2 H H 0.000 0.497 2.246 2.288
MXZ H6C1 H H 0.000 0.278 1.201 3.648
MXZ O5 O O2 0.000 -1.309 -0.542 2.435
MXZ C1 C CH1 0.000 -2.644 -0.859 2.046
MXZ H1C1 H H 0.000 -2.925 -1.834 2.467
MXZ O1 O OH1 0.000 -3.532 0.145 2.539
MXZ H1 H H 0.000 -3.473 0.181 3.503
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
MXZ O4 n/a C4 START
MXZ HB O4 . .
MXZ C4 O4 C5 .
MXZ H4 C4 . .
MXZ C3 C4 C2 .
MXZ H3 C3 . .
MXZ O3 C3 HA .
MXZ HA O3 . .
MXZ C2 C3 O2 .
MXZ H2 C2 . .
MXZ O2 C2 CM .
MXZ CM O2 HMC1 .
MXZ HMC3 CM . .
MXZ HMC2 CM . .
MXZ HMC1 CM . .
MXZ C5 C4 O5 .
MXZ H5 C5 . .
MXZ C6 C5 H6C1 .
MXZ H6C3 C6 . .
MXZ H6C2 C6 . .
MXZ H6C1 C6 . .
MXZ O5 C5 C1 .
MXZ C1 O5 O1 .
MXZ H1C1 C1 . .
MXZ O1 C1 H1 .
MXZ H1 O1 . END
MXZ 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
MXZ C1 C2 single 1.524 0.020
MXZ O1 C1 single 1.432 0.020
MXZ C1 O5 single 1.426 0.020
MXZ H1C1 C1 single 1.099 0.020
MXZ C2 C3 single 1.524 0.020
MXZ O2 C2 single 1.426 0.020
MXZ H2 C2 single 1.099 0.020
MXZ C3 C4 single 1.524 0.020
MXZ O3 C3 single 1.432 0.020
MXZ H3 C3 single 1.099 0.020
MXZ C5 C4 single 1.524 0.020
MXZ C4 O4 single 1.432 0.020
MXZ H4 C4 single 1.099 0.020
MXZ O5 C5 single 1.426 0.020
MXZ C6 C5 single 1.524 0.020
MXZ H5 C5 single 1.099 0.020
MXZ H1 O1 single 0.967 0.020
MXZ CM O2 single 1.426 0.020
MXZ HA O3 single 0.967 0.020
MXZ HB O4 single 0.967 0.020
MXZ HMC1 CM single 1.059 0.020
MXZ HMC2 CM single 1.059 0.020
MXZ HMC3 CM single 1.059 0.020
MXZ H6C1 C6 single 1.059 0.020
MXZ H6C2 C6 single 1.059 0.020
MXZ H6C3 C6 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
MXZ HB O4 C4 109.470 3.000
MXZ O4 C4 H4 109.470 3.000
MXZ O4 C4 C3 109.470 3.000
MXZ O4 C4 C5 109.470 3.000
MXZ H4 C4 C3 108.340 3.000
MXZ H4 C4 C5 108.340 3.000
MXZ C3 C4 C5 111.000 3.000
MXZ C4 C3 H3 108.340 3.000
MXZ C4 C3 O3 109.470 3.000
MXZ C4 C3 C2 111.000 3.000
MXZ H3 C3 O3 109.470 3.000
MXZ H3 C3 C2 108.340 3.000
MXZ O3 C3 C2 109.470 3.000
MXZ C3 O3 HA 109.470 3.000
MXZ C3 C2 H2 108.340 3.000
MXZ C3 C2 O2 109.470 3.000
MXZ C3 C2 C1 111.000 3.000
MXZ H2 C2 O2 109.470 3.000
MXZ H2 C2 C1 108.340 3.000
MXZ O2 C2 C1 109.470 3.000
MXZ C2 O2 CM 111.800 3.000
MXZ O2 CM HMC3 109.470 3.000
MXZ O2 CM HMC2 109.470 3.000
MXZ O2 CM HMC1 109.470 3.000
MXZ HMC3 CM HMC2 109.470 3.000
MXZ HMC3 CM HMC1 109.470 3.000
MXZ HMC2 CM HMC1 109.470 3.000
MXZ C4 C5 H5 108.340 3.000
MXZ C4 C5 C6 111.000 3.000
MXZ C4 C5 O5 109.470 3.000
MXZ H5 C5 C6 108.340 3.000
MXZ H5 C5 O5 109.470 3.000
MXZ C6 C5 O5 109.470 3.000
MXZ C5 C6 H6C3 109.470 3.000
MXZ C5 C6 H6C2 109.470 3.000
MXZ C5 C6 H6C1 109.470 3.000
MXZ H6C3 C6 H6C2 109.470 3.000
MXZ H6C3 C6 H6C1 109.470 3.000
MXZ H6C2 C6 H6C1 109.470 3.000
MXZ C5 O5 C1 111.800 3.000
MXZ O5 C1 H1C1 109.470 3.000
MXZ O5 C1 O1 109.470 3.000
MXZ O5 C1 C2 109.470 3.000
MXZ H1C1 C1 O1 109.470 3.000
MXZ H1C1 C1 C2 108.340 3.000
MXZ O1 C1 C2 109.470 3.000
MXZ C1 O1 H1 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
MXZ var_1 HB O4 C4 C5 -59.960 20.000 1
MXZ var_2 O4 C4 C3 C2 60.000 20.000 3
MXZ var_3 C4 C3 O3 HA -60.023 20.000 1
MXZ var_4 C4 C3 C2 O2 180.000 20.000 3
MXZ var_5 C3 C2 O2 CM 150.170 20.000 1
MXZ var_6 C2 O2 CM HMC1 179.940 20.000 1
MXZ var_7 O4 C4 C5 O5 -60.000 20.000 3
MXZ var_8 C4 C5 C6 H6C1 179.730 20.000 3
MXZ var_9 C4 C5 O5 C1 -60.000 20.000 1
MXZ var_10 C5 O5 C1 O1 -60.000 20.000 1
MXZ var_11 O5 C1 C2 C3 -60.000 20.000 3
MXZ var_12 O5 C1 O1 H1 -59.751 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
MXZ chir_01 C1 C2 O1 O5 positiv
MXZ chir_02 C2 C1 C3 O2 positiv
MXZ chir_03 C3 C2 C4 O3 negativ
MXZ chir_04 C4 C3 C5 O4 negativ
MXZ chir_05 C5 C4 O5 C6 negativ
# ------------------------------------------------------
|
