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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
AXR AXR 'methyl alpha-D-arabinofuranoside ' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXR
#
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
AXR O2 O OH1 0.000 0.000 0.000 0.000
AXR HO2 H H 0.000 0.650 -0.552 0.455
AXR C2 C CH1 0.000 -1.208 0.038 0.763
AXR H2 H H 0.000 -1.015 0.395 1.784
AXR C1 C CH1 0.000 -1.893 -1.353 0.783
AXR H1 H H 0.000 -1.772 -1.858 -0.185
AXR O1 O O2 0.000 -1.367 -2.157 1.841
AXR C6 C CH3 0.000 -1.859 -3.499 1.849
AXR H6B H H 0.000 -2.913 -3.489 1.959
AXR H6A H H 0.000 -1.604 -3.975 0.938
AXR H6 H H 0.000 -1.426 -4.030 2.657
AXR O4 O O2 0.000 -3.282 -1.040 1.024
AXR C3 C CH1 0.000 -2.276 0.915 0.064
AXR H3 H H 0.000 -2.043 1.027 -1.004
AXR O3 O OH1 0.000 -2.362 2.194 0.694
AXR HO3 H H 0.000 -1.531 2.672 0.567
AXR C4 C CH1 0.000 -3.589 0.131 0.250
AXR H4 H H 0.000 -4.323 0.751 0.785
AXR C5 C CH2 0.000 -4.149 -0.278 -1.114
AXR H5 H H 0.000 -3.462 -0.978 -1.593
AXR H5A H H 0.000 -4.260 0.609 -1.742
AXR O5 O OH1 0.000 -5.423 -0.902 -0.939
AXR HO5 H H 0.000 -5.776 -1.160 -1.801
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
AXR O2 n/a C2 START
AXR HO2 O2 . .
AXR C2 O2 C3 .
AXR H2 C2 . .
AXR C1 C2 O4 .
AXR H1 C1 . .
AXR O1 C1 C6 .
AXR C6 O1 H6 .
AXR H6B C6 . .
AXR H6A C6 . .
AXR H6 C6 . .
AXR O4 C1 . .
AXR C3 C2 C4 .
AXR H3 C3 . .
AXR O3 C3 HO3 .
AXR HO3 O3 . .
AXR C4 C3 C5 .
AXR H4 C4 . .
AXR C5 C4 O5 .
AXR H5 C5 . .
AXR H5A C5 . .
AXR O5 C5 HO5 .
AXR HO5 O5 . END
AXR C4 O4 . 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
AXR O5 C5 single 1.432 0.020
AXR HO5 O5 single 0.967 0.020
AXR C5 C4 single 1.524 0.020
AXR H5 C5 single 1.092 0.020
AXR H5A C5 single 1.092 0.020
AXR C4 C3 single 1.524 0.020
AXR C4 O4 single 1.426 0.020
AXR H4 C4 single 1.099 0.020
AXR O4 C1 single 1.426 0.020
AXR O3 C3 single 1.432 0.020
AXR C3 C2 single 1.524 0.020
AXR H3 C3 single 1.099 0.020
AXR HO3 O3 single 0.967 0.020
AXR C2 O2 single 1.432 0.020
AXR C1 C2 single 1.524 0.020
AXR H2 C2 single 1.099 0.020
AXR HO2 O2 single 0.967 0.020
AXR O1 C1 single 1.426 0.020
AXR H1 C1 single 1.099 0.020
AXR C6 O1 single 1.426 0.020
AXR H6 C6 single 1.059 0.020
AXR H6A C6 single 1.059 0.020
AXR H6B 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
AXR HO2 O2 C2 109.470 3.000
AXR O2 C2 H2 109.470 3.000
AXR O2 C2 C1 109.470 3.000
AXR O2 C2 C3 109.470 3.000
AXR H2 C2 C1 108.340 3.000
AXR H2 C2 C3 108.340 3.000
AXR C1 C2 C3 111.000 3.000
AXR C2 C1 H1 108.340 3.000
AXR C2 C1 O1 109.470 3.000
AXR C2 C1 O4 109.470 3.000
AXR H1 C1 O1 109.470 3.000
AXR H1 C1 O4 109.470 3.000
AXR O1 C1 O4 109.470 3.000
AXR C1 O1 C6 111.800 3.000
AXR O1 C6 H6B 109.470 3.000
AXR O1 C6 H6A 109.470 3.000
AXR O1 C6 H6 109.470 3.000
AXR H6B C6 H6A 109.470 3.000
AXR H6B C6 H6 109.470 3.000
AXR H6A C6 H6 109.470 3.000
AXR C1 O4 C4 111.800 3.000
AXR C2 C3 H3 108.340 3.000
AXR C2 C3 O3 109.470 3.000
AXR C2 C3 C4 111.000 3.000
AXR H3 C3 O3 109.470 3.000
AXR H3 C3 C4 108.340 3.000
AXR O3 C3 C4 109.470 3.000
AXR C3 O3 HO3 109.470 3.000
AXR C3 C4 H4 108.340 3.000
AXR C3 C4 C5 111.000 3.000
AXR C3 C4 O4 109.470 3.000
AXR H4 C4 C5 108.340 3.000
AXR H4 C4 O4 109.470 3.000
AXR C5 C4 O4 109.470 3.000
AXR C4 C5 H5 109.470 3.000
AXR C4 C5 H5A 109.470 3.000
AXR C4 C5 O5 109.470 3.000
AXR H5 C5 H5A 107.900 3.000
AXR H5 C5 O5 109.470 3.000
AXR H5A C5 O5 109.470 3.000
AXR C5 O5 HO5 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
AXR var_1 HO2 O2 C2 C3 -179.987 20.000 1
AXR var_2 O2 C2 C1 O4 -150.000 20.000 3
AXR var_3 C2 C1 O1 C6 -174.500 20.000 1
AXR var_4 C1 O1 C6 H6 -179.982 20.000 1
AXR var_5 C2 C1 O4 C4 30.000 20.000 1
AXR var_6 O2 C2 C3 C4 150.000 20.000 3
AXR var_7 C2 C3 O3 HO3 65.226 20.000 1
AXR var_8 C2 C3 C4 C5 -120.000 20.000 3
AXR var_9 C3 C4 O4 C1 -30.000 20.000 1
AXR var_10 C3 C4 C5 O5 -175.036 20.000 3
AXR var_11 C4 C5 O5 HO5 179.983 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
AXR chir_01 C4 C5 O4 C3 negativ
AXR chir_02 C3 C4 O3 C2 negativ
AXR chir_03 C2 C3 O2 C1 positiv
AXR chir_04 C1 O4 C2 O1 negativ
# ------------------------------------------------------
|
