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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
AAL AAL '3,6-ANHYDRO-L-GALACTOSE ' pyranose 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAL
#
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
AAL C1 C CH1 0.000 0.000 0.000 0.000
AAL H1 H H 0.000 0.065 0.798 -0.753
AAL O1 O OH1 0.000 1.319 -0.395 0.383
AAL HO1 H H 0.000 1.784 0.363 0.763
AAL O5 O O2 0.000 -0.698 0.491 1.147
AAL C5 C CH1 0.000 -2.071 0.831 0.875
AAL H5 H H 0.000 -2.546 1.428 1.666
AAL C4 C CH1 0.000 -2.794 -0.516 0.583
AAL H4 H H 0.000 -2.507 -1.290 1.309
AAL O4 O OH1 0.000 -4.213 -0.346 0.535
AAL HO4 H H 0.000 -4.616 -0.157 1.393
AAL C6 C CH2 0.000 -2.095 1.506 -0.518
AAL H61 H H 0.000 -1.172 2.062 -0.692
AAL H62 H H 0.000 -2.948 2.184 -0.601
AAL O3 O O2 0.000 -2.217 0.462 -1.492
AAL C3 C CH1 0.000 -2.210 -0.816 -0.824
AAL H3 H H 0.000 -2.776 -1.586 -1.367
AAL C2 C CH1 0.000 -0.734 -1.201 -0.600
AAL H2 H H 0.000 -0.273 -1.474 -1.560
AAL O2 O OH1 0.000 -0.660 -2.308 0.302
AAL HO2 H H 0.000 0.267 -2.539 0.451
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
AAL C1 n/a O5 START
AAL H1 C1 . .
AAL O1 C1 HO1 .
AAL HO1 O1 . .
AAL O5 C1 . END
AAL C5 O5 C6 .
AAL H5 C5 . .
AAL C4 C5 O4 .
AAL H4 C4 . .
AAL O4 C4 . .
AAL HO4 O4 . .
AAL C6 C5 O3 .
AAL H61 C6 . .
AAL H62 C6 . .
AAL O3 C6 C3 .
AAL C3 O3 C2 .
AAL H3 C3 . .
AAL C2 C3 O2 .
AAL H2 C2 . .
AAL O2 C2 HO2 .
AAL HO2 O2 . .
AAL C1 C2 . ADD
AAL C3 C4 . 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
AAL C1 C2 single 1.524 0.020
AAL O1 C1 single 1.432 0.020
AAL O5 C1 single 1.426 0.020
AAL H1 C1 single 1.099 0.020
AAL C2 C3 single 1.524 0.020
AAL O2 C2 single 1.432 0.020
AAL H2 C2 single 1.099 0.020
AAL C3 C4 single 1.524 0.020
AAL C3 O3 single 1.426 0.020
AAL H3 C3 single 1.099 0.020
AAL C4 C5 single 1.524 0.020
AAL O4 C4 single 1.432 0.020
AAL H4 C4 single 1.099 0.020
AAL C6 C5 single 1.524 0.020
AAL C5 O5 single 1.426 0.020
AAL H5 C5 single 1.099 0.020
AAL O3 C6 single 1.426 0.020
AAL H61 C6 single 1.092 0.020
AAL H62 C6 single 1.092 0.020
AAL HO1 O1 single 0.967 0.020
AAL HO2 O2 single 0.967 0.020
AAL HO4 O4 single 0.967 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
AAL H1 C1 O1 109.470 3.000
AAL H1 C1 O5 109.470 3.000
AAL O1 C1 O5 109.470 3.000
AAL H1 C1 C2 108.340 3.000
AAL O1 C1 C2 109.470 3.000
AAL O5 C1 C2 109.470 3.000
AAL C1 O1 HO1 109.470 3.000
AAL C1 O5 C5 111.800 3.000
AAL O5 C5 H5 109.470 3.000
AAL O5 C5 C4 109.470 3.000
AAL O5 C5 C6 109.470 3.000
AAL H5 C5 C4 108.340 3.000
AAL H5 C5 C6 108.340 3.000
AAL C4 C5 C6 111.000 3.000
AAL C5 C4 H4 108.340 3.000
AAL C5 C4 O4 109.470 3.000
AAL C5 C4 C3 111.000 3.000
AAL H4 C4 O4 109.470 3.000
AAL H4 C4 C3 108.340 3.000
AAL O4 C4 C3 109.470 3.000
AAL C4 O4 HO4 109.470 3.000
AAL C5 C6 H61 109.470 3.000
AAL C5 C6 H62 109.470 3.000
AAL C5 C6 O3 109.470 3.000
AAL H61 C6 H62 107.900 3.000
AAL H61 C6 O3 109.470 3.000
AAL H62 C6 O3 109.470 3.000
AAL C6 O3 C3 111.800 3.000
AAL O3 C3 H3 109.470 3.000
AAL O3 C3 C2 109.470 3.000
AAL O3 C3 C4 109.470 3.000
AAL H3 C3 C2 108.340 3.000
AAL H3 C3 C4 108.340 3.000
AAL C2 C3 C4 111.000 3.000
AAL C3 C2 H2 108.340 3.000
AAL C3 C2 O2 109.470 3.000
AAL C3 C2 C1 111.000 3.000
AAL H2 C2 O2 109.470 3.000
AAL H2 C2 C1 108.340 3.000
AAL O2 C2 C1 109.470 3.000
AAL C2 O2 HO2 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
AAL var_1 O5 C1 O1 HO1 -58.943 20.000 1
AAL var_2 C1 O5 C5 C6 -30.000 20.000 1
AAL var_3 O5 C5 C4 O4 180.000 20.000 3
AAL var_4 O5 C5 C6 O3 86.972 20.000 3
AAL var_5 C5 C6 O3 C3 -2.506 20.000 1
AAL var_6 C6 O3 C3 C2 -83.997 20.000 1
AAL var_7 O3 C3 C4 C5 -30.000 20.000 3
AAL var_8 O3 C3 C2 O2 180.000 20.000 3
AAL var_9 C3 C2 C1 O5 60.000 20.000 3
AAL var_10 C3 C2 O2 HO2 -179.162 20.000 1
AAL 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
AAL chir_01 C1 C2 O1 O5 positiv
AAL chir_02 C2 C1 C3 O2 positiv
AAL chir_03 C3 C2 C4 O3 negativ
AAL chir_04 C4 C3 C5 O4 negativ
AAL chir_05 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
