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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
RAO RAO '1-O-METHYL-ALPHA-RHAMNOSE ' pyranose 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAO
#
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
RAO C1 C CH1 0.000 0.000 0.000 0.000
RAO HC1 H H 0.000 0.717 -0.375 0.743
RAO O1 O O2 0.000 0.225 1.394 -0.215
RAO C7 C CH3 0.000 1.565 1.528 -0.691
RAO HC73 H H 0.000 2.238 1.145 0.033
RAO HC72 H H 0.000 1.675 0.987 -1.595
RAO HC71 H H 0.000 1.779 2.551 -0.864
RAO O5 O O2 0.000 0.178 -0.703 -1.227
RAO C5 C CH1 0.000 -0.642 -0.070 -2.209
RAO HC5 H H 0.000 -0.426 1.008 -2.225
RAO C6 C CH3 0.000 -0.341 -0.669 -3.585
RAO HC63 H H 0.000 -0.546 -1.708 -3.571
RAO HC62 H H 0.000 -0.948 -0.200 -4.316
RAO HC61 H H 0.000 0.679 -0.515 -3.823
RAO C4 C CH1 0.000 -2.117 -0.288 -1.872
RAO HC4 H H 0.000 -2.330 -1.365 -1.832
RAO C3 C CH1 0.000 -2.416 0.344 -0.508
RAO HC3 H H 0.000 -2.304 1.435 -0.575
RAO O3 O OH1 0.000 -3.751 0.021 -0.113
RAO HO3 H H 0.000 -3.937 0.421 0.747
RAO C2 C CH1 0.000 -1.424 -0.212 0.517
RAO HC2 H H 0.000 -1.550 0.315 1.473
RAO O2 O OH1 0.000 -1.663 -1.608 0.705
RAO HO2 H H 0.000 -1.036 -1.958 1.352
RAO O4 O OH1 0.000 -2.932 0.324 -2.873
RAO HO4 H H 0.000 -2.706 -0.098 -3.714
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
RAO C1 n/a O5 START
RAO HC1 C1 . .
RAO O1 C1 C7 .
RAO C7 O1 HC71 .
RAO HC73 C7 . .
RAO HC72 C7 . .
RAO HC71 C7 . .
RAO O5 C1 . END
RAO C5 O5 C4 .
RAO HC5 C5 . .
RAO C6 C5 HC61 .
RAO HC63 C6 . .
RAO HC62 C6 . .
RAO HC61 C6 . .
RAO C4 C5 O4 .
RAO HC4 C4 . .
RAO C3 C4 C2 .
RAO HC3 C3 . .
RAO O3 C3 HO3 .
RAO HO3 O3 . .
RAO C2 C3 O2 .
RAO HC2 C2 . .
RAO O2 C2 HO2 .
RAO HO2 O2 . .
RAO O4 C4 . .
RAO HO4 O4 . .
RAO 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
RAO O1 C1 single 1.426 0.020
RAO C1 C2 single 1.524 0.020
RAO O5 C1 single 1.426 0.020
RAO HC1 C1 single 1.099 0.020
RAO C7 O1 single 1.426 0.020
RAO HC71 C7 single 1.059 0.020
RAO HC72 C7 single 1.059 0.020
RAO HC73 C7 single 1.059 0.020
RAO O2 C2 single 1.432 0.020
RAO HO2 O2 single 0.967 0.020
RAO C2 C3 single 1.524 0.020
RAO HC2 C2 single 1.099 0.020
RAO O3 C3 single 1.432 0.020
RAO C3 C4 single 1.524 0.020
RAO HC3 C3 single 1.099 0.020
RAO HO3 O3 single 0.967 0.020
RAO O4 C4 single 1.432 0.020
RAO C4 C5 single 1.524 0.020
RAO HC4 C4 single 1.099 0.020
RAO HO4 O4 single 0.967 0.020
RAO C5 O5 single 1.426 0.020
RAO C6 C5 single 1.524 0.020
RAO HC5 C5 single 1.099 0.020
RAO HC61 C6 single 1.059 0.020
RAO HC62 C6 single 1.059 0.020
RAO HC63 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
RAO HC1 C1 O1 109.470 3.000
RAO HC1 C1 O5 109.470 3.000
RAO O1 C1 O5 109.470 3.000
RAO HC1 C1 C2 108.340 3.000
RAO O1 C1 C2 109.470 3.000
RAO O5 C1 C2 109.470 3.000
RAO C1 O1 C7 111.800 3.000
RAO O1 C7 HC73 109.470 3.000
RAO O1 C7 HC72 109.470 3.000
RAO O1 C7 HC71 109.470 3.000
RAO HC73 C7 HC72 109.470 3.000
RAO HC73 C7 HC71 109.470 3.000
RAO HC72 C7 HC71 109.470 3.000
RAO C1 O5 C5 111.800 3.000
RAO O5 C5 HC5 109.470 3.000
RAO O5 C5 C6 109.470 3.000
RAO O5 C5 C4 109.470 3.000
RAO HC5 C5 C6 108.340 3.000
RAO HC5 C5 C4 108.340 3.000
RAO C6 C5 C4 111.000 3.000
RAO C5 C6 HC63 109.470 3.000
RAO C5 C6 HC62 109.470 3.000
RAO C5 C6 HC61 109.470 3.000
RAO HC63 C6 HC62 109.470 3.000
RAO HC63 C6 HC61 109.470 3.000
RAO HC62 C6 HC61 109.470 3.000
RAO C5 C4 HC4 108.340 3.000
RAO C5 C4 C3 111.000 3.000
RAO C5 C4 O4 109.470 3.000
RAO HC4 C4 C3 108.340 3.000
RAO HC4 C4 O4 109.470 3.000
RAO C3 C4 O4 109.470 3.000
RAO C4 C3 HC3 108.340 3.000
RAO C4 C3 O3 109.470 3.000
RAO C4 C3 C2 111.000 3.000
RAO HC3 C3 O3 109.470 3.000
RAO HC3 C3 C2 108.340 3.000
RAO O3 C3 C2 109.470 3.000
RAO C3 O3 HO3 109.470 3.000
RAO C3 C2 HC2 108.340 3.000
RAO C3 C2 O2 109.470 3.000
RAO C3 C2 C1 111.000 3.000
RAO HC2 C2 O2 109.470 3.000
RAO HC2 C2 C1 108.340 3.000
RAO O2 C2 C1 109.470 3.000
RAO C2 O2 HO2 109.470 3.000
RAO C4 O4 HO4 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
RAO var_1 O5 C1 O1 C7 -59.813 20.000 1
RAO var_2 C1 O1 C7 HC71 -179.946 20.000 1
RAO var_3 C1 O5 C5 C4 -60.000 20.000 1
RAO var_4 O5 C5 C6 HC61 -59.989 20.000 3
RAO var_5 O5 C5 C4 O4 180.000 20.000 3
RAO var_6 C5 C4 C3 C2 -60.000 20.000 3
RAO var_7 C4 C3 O3 HO3 -179.987 20.000 1
RAO var_8 C4 C3 C2 O2 -60.000 20.000 3
RAO var_9 C3 C2 C1 O5 -60.000 20.000 3
RAO var_10 C3 C2 O2 HO2 179.949 20.000 1
RAO 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
RAO chir_01 C1 O1 C2 O5 negativ
RAO chir_02 C2 C1 O2 C3 positiv
RAO chir_03 C3 C2 O3 C4 positiv
RAO chir_04 C4 C3 O4 C5 negativ
RAO chir_05 C5 C4 O5 C6 negativ
# ------------------------------------------------------
|
