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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
2GL 2GL '4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALAC' pyranose 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2GL
#
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
2GL C1 C CH1 0.000 0.000 0.000 0.000
2GL H1 H H 0.000 0.993 -0.344 0.323
2GL O1 O OH1 0.000 -0.320 -0.635 -1.237
2GL HO1 H H 0.000 0.034 -0.110 -1.968
2GL O5 O O2 0.000 0.045 1.417 -0.174
2GL C5 C CH1 0.000 0.360 2.159 1.009
2GL H5 H H 0.000 0.179 3.215 0.764
2GL C6 C CH3 0.000 1.846 2.051 1.351
2GL H63 H H 0.000 2.409 2.646 0.678
2GL H62 H H 0.000 2.007 2.392 2.341
2GL H61 H H 0.000 2.156 1.041 1.271
2GL C4 C CH1 0.000 -0.613 1.812 2.147
2GL H4 H H 0.000 -1.603 2.170 1.832
2GL C3 C CH1 0.000 -0.750 0.308 2.387
2GL H3 H H 0.000 -1.591 0.129 3.072
2GL O3 O OH1 0.000 0.443 -0.209 2.970
2GL HO3 H H 0.000 0.363 -1.167 3.065
2GL C2 C CH2 0.000 -1.024 -0.401 1.065
2GL H22 H H 0.000 -2.027 -0.131 0.727
2GL H21 H H 0.000 -0.975 -1.479 1.232
2GL O4 O O2 -0.500 -0.253 2.579 3.351
2GL CO4 C C 0.000 -0.188 3.827 3.291
2GL CME C CH3 0.000 0.194 4.377 4.632
2GL HM43 H H 0.000 0.227 5.434 4.583
2GL HM42 H H 0.000 -0.523 4.079 5.352
2GL HM41 H H 0.000 1.147 4.006 4.907
2GL OC4 O O -0.500 -0.402 4.532 2.280
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
2GL C1 n/a O5 START
2GL H1 C1 . .
2GL O1 C1 HO1 .
2GL HO1 O1 . .
2GL O5 C1 . END
2GL C5 O5 C4 .
2GL H5 C5 . .
2GL C6 C5 H61 .
2GL H63 C6 . .
2GL H62 C6 . .
2GL H61 C6 . .
2GL C4 C5 O4 .
2GL H4 C4 . .
2GL C3 C4 C2 .
2GL H3 C3 . .
2GL O3 C3 HO3 .
2GL HO3 O3 . .
2GL C2 C3 H21 .
2GL H22 C2 . .
2GL H21 C2 . .
2GL O4 C4 CO4 .
2GL CO4 O4 OC4 .
2GL CME CO4 HM41 .
2GL HM43 CME . .
2GL HM42 CME . .
2GL HM41 CME . .
2GL OC4 CO4 . .
2GL 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
2GL O1 C1 single 1.432 0.020
2GL HO1 O1 single 0.967 0.020
2GL C1 C2 single 1.524 0.020
2GL O5 C1 single 1.426 0.020
2GL H1 C1 single 1.099 0.020
2GL C2 C3 single 1.524 0.020
2GL H21 C2 single 1.092 0.020
2GL H22 C2 single 1.092 0.020
2GL O3 C3 single 1.432 0.020
2GL C3 C4 single 1.524 0.020
2GL H3 C3 single 1.099 0.020
2GL HO3 O3 single 0.967 0.020
2GL O4 C4 single 1.426 0.020
2GL C4 C5 single 1.524 0.020
2GL H4 C4 single 1.099 0.020
2GL CO4 O4 deloc 1.454 0.020
2GL CME CO4 single 1.500 0.020
2GL HM41 CME single 1.059 0.020
2GL HM42 CME single 1.059 0.020
2GL HM43 CME single 1.059 0.020
2GL OC4 CO4 deloc 1.220 0.020
2GL C5 O5 single 1.426 0.020
2GL C6 C5 single 1.524 0.020
2GL H5 C5 single 1.099 0.020
2GL H61 C6 single 1.059 0.020
2GL H62 C6 single 1.059 0.020
2GL H63 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
2GL H1 C1 O1 109.470 3.000
2GL H1 C1 O5 109.470 3.000
2GL O1 C1 O5 109.470 3.000
2GL H1 C1 C2 108.340 3.000
2GL O1 C1 C2 109.470 3.000
2GL O5 C1 C2 109.470 3.000
2GL C1 O1 HO1 109.470 3.000
2GL C1 O5 C5 111.800 3.000
2GL O5 C5 H5 109.470 3.000
2GL O5 C5 C6 109.470 3.000
2GL O5 C5 C4 109.470 3.000
2GL H5 C5 C6 108.340 3.000
2GL H5 C5 C4 108.340 3.000
2GL C6 C5 C4 111.000 3.000
2GL C5 C6 H63 109.470 3.000
2GL C5 C6 H62 109.470 3.000
2GL C5 C6 H61 109.470 3.000
2GL H63 C6 H62 109.470 3.000
2GL H63 C6 H61 109.470 3.000
2GL H62 C6 H61 109.470 3.000
2GL C5 C4 H4 108.340 3.000
2GL C5 C4 C3 111.000 3.000
2GL C5 C4 O4 109.470 3.000
2GL H4 C4 C3 108.340 3.000
2GL H4 C4 O4 109.470 3.000
2GL C3 C4 O4 109.470 3.000
2GL C4 C3 H3 108.340 3.000
2GL C4 C3 O3 109.470 3.000
2GL C4 C3 C2 111.000 3.000
2GL H3 C3 O3 109.470 3.000
2GL H3 C3 C2 108.340 3.000
2GL O3 C3 C2 109.470 3.000
2GL C3 O3 HO3 109.470 3.000
2GL C3 C2 H22 109.470 3.000
2GL C3 C2 H21 109.470 3.000
2GL C3 C2 C1 111.000 3.000
2GL H22 C2 H21 107.900 3.000
2GL H22 C2 C1 109.470 3.000
2GL H21 C2 C1 109.470 3.000
2GL C4 O4 CO4 111.800 3.000
2GL O4 CO4 CME 120.000 3.000
2GL O4 CO4 OC4 119.000 3.000
2GL CME CO4 OC4 123.000 3.000
2GL CO4 CME HM43 109.470 3.000
2GL CO4 CME HM42 109.470 3.000
2GL CO4 CME HM41 109.470 3.000
2GL HM43 CME HM42 109.470 3.000
2GL HM43 CME HM41 109.470 3.000
2GL HM42 CME HM41 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
2GL var_1 O5 C1 O1 HO1 31.476 20.000 1
2GL var_2 C1 O5 C5 C4 -60.000 20.000 1
2GL var_3 O5 C5 C6 H61 -45.735 20.000 3
2GL var_4 O5 C5 C4 O4 180.000 20.000 3
2GL var_5 C5 C4 C3 C2 -60.000 20.000 3
2GL var_6 C4 C3 O3 HO3 -176.455 20.000 1
2GL var_7 C4 C3 C2 C1 60.000 20.000 3
2GL var_8 C3 C2 C1 O5 -60.000 20.000 3
2GL var_9 C5 C4 O4 CO4 56.039 20.000 1
2GL var_10 C4 O4 CO4 OC4 0.002 20.000 1
2GL var_11 O4 CO4 CME HM41 61.261 20.000 1
2GL var_1 C5 O5 C1 C2 60.000 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
2GL chir_01 C1 O1 C2 O5 positiv
2GL chir_02 C3 C2 O3 C4 negativ
2GL chir_03 C4 C3 O4 C5 negativ
2GL chir_04 C5 C4 O5 C6 positiv
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
2GL plan-1 CO4 0.020
2GL plan-1 O4 0.000
2GL plan-1 CME 0.000
2GL plan-1 OC4 0.000
# ------------------------------------------------------
|
