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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
GXL GXL 'ALPHA-L-GALACTOPYRANOSE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GXL
#
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
GXL O6 O OH1 0.000 0.000 0.000 0.000
GXL H6 H H 0.000 0.686 0.127 0.669
GXL C6 C CH2 0.000 -1.275 -0.087 0.638
GXL H6C1 H H 0.000 -1.468 0.836 1.190
GXL H6C2 H H 0.000 -1.278 -0.931 1.330
GXL C5 C CH1 0.000 -2.362 -0.288 -0.419
GXL H5 H H 0.000 -2.165 -1.216 -0.974
GXL O5 O O2 0.000 -2.355 0.814 -1.322
GXL C1 C CH1 0.000 -3.250 0.506 -2.387
GXL H1 H H 0.000 -3.165 1.272 -3.170
GXL O1 O OH1 0.000 -2.916 -0.771 -2.934
GXL HB H H 0.000 -2.010 -0.750 -3.271
GXL C4 C CH1 0.000 -3.727 -0.385 0.267
GXL H4 H H 0.000 -3.722 -1.223 0.978
GXL O4 O OH1 0.000 -4.003 0.831 0.964
GXL HD H H 0.000 -4.868 0.767 1.392
GXL C3 C CH1 0.000 -4.804 -0.622 -0.796
GXL H3 H H 0.000 -4.655 -1.607 -1.260
GXL O3 O OH1 0.000 -6.098 -0.567 -0.193
GXL HC H H 0.000 -6.775 -0.704 -0.870
GXL C2 C CH1 0.000 -4.688 0.472 -1.863
GXL HA H H 0.000 -4.940 1.446 -1.420
GXL O2 O OH1 0.000 -5.583 0.190 -2.939
GXL H2 H H 0.000 -5.502 0.878 -3.613
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
GXL O6 n/a C6 START
GXL H6 O6 . .
GXL C6 O6 C5 .
GXL H6C1 C6 . .
GXL H6C2 C6 . .
GXL C5 C6 C4 .
GXL H5 C5 . .
GXL O5 C5 C1 .
GXL C1 O5 O1 .
GXL H1 C1 . .
GXL O1 C1 HB .
GXL HB O1 . .
GXL C4 C5 C3 .
GXL H4 C4 . .
GXL O4 C4 HD .
GXL HD O4 . .
GXL C3 C4 C2 .
GXL H3 C3 . .
GXL O3 C3 HC .
GXL HC O3 . .
GXL C2 C3 O2 .
GXL HA C2 . .
GXL O2 C2 H2 .
GXL H2 O2 . END
GXL 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
GXL C1 C2 single 1.524 0.020
GXL O1 C1 single 1.432 0.020
GXL C1 O5 single 1.426 0.020
GXL H1 C1 single 1.099 0.020
GXL C2 C3 single 1.524 0.020
GXL O2 C2 single 1.432 0.020
GXL HA C2 single 1.099 0.020
GXL C3 C4 single 1.524 0.020
GXL O3 C3 single 1.432 0.020
GXL H3 C3 single 1.099 0.020
GXL C4 C5 single 1.524 0.020
GXL O4 C4 single 1.432 0.020
GXL H4 C4 single 1.099 0.020
GXL C5 C6 single 1.524 0.020
GXL O5 C5 single 1.426 0.020
GXL H5 C5 single 1.099 0.020
GXL C6 O6 single 1.432 0.020
GXL H6C1 C6 single 1.092 0.020
GXL H6C2 C6 single 1.092 0.020
GXL HB O1 single 0.967 0.020
GXL H2 O2 single 0.967 0.020
GXL HC O3 single 0.967 0.020
GXL HD O4 single 0.967 0.020
GXL H6 O6 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
GXL H6 O6 C6 109.470 3.000
GXL O6 C6 H6C1 109.470 3.000
GXL O6 C6 H6C2 109.470 3.000
GXL O6 C6 C5 109.470 3.000
GXL H6C1 C6 H6C2 107.900 3.000
GXL H6C1 C6 C5 109.470 3.000
GXL H6C2 C6 C5 109.470 3.000
GXL C6 C5 H5 108.340 3.000
GXL C6 C5 O5 109.470 3.000
GXL C6 C5 C4 111.000 3.000
GXL H5 C5 O5 109.470 3.000
GXL H5 C5 C4 108.340 3.000
GXL O5 C5 C4 109.470 3.000
GXL C5 O5 C1 111.800 3.000
GXL O5 C1 H1 109.470 3.000
GXL O5 C1 O1 109.470 3.000
GXL O5 C1 C2 109.470 3.000
GXL H1 C1 O1 109.470 3.000
GXL H1 C1 C2 108.340 3.000
GXL O1 C1 C2 109.470 3.000
GXL C1 O1 HB 109.470 3.000
GXL C5 C4 H4 108.340 3.000
GXL C5 C4 O4 109.470 3.000
GXL C5 C4 C3 111.000 3.000
GXL H4 C4 O4 109.470 3.000
GXL H4 C4 C3 108.340 3.000
GXL O4 C4 C3 109.470 3.000
GXL C4 O4 HD 109.470 3.000
GXL C4 C3 H3 108.340 3.000
GXL C4 C3 O3 109.470 3.000
GXL C4 C3 C2 111.000 3.000
GXL H3 C3 O3 109.470 3.000
GXL H3 C3 C2 108.340 3.000
GXL O3 C3 C2 109.470 3.000
GXL C3 O3 HC 109.470 3.000
GXL C3 C2 HA 108.340 3.000
GXL C3 C2 O2 109.470 3.000
GXL C3 C2 C1 111.000 3.000
GXL HA C2 O2 109.470 3.000
GXL HA C2 C1 108.340 3.000
GXL O2 C2 C1 109.470 3.000
GXL C2 O2 H2 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
GXL var_1 H6 O6 C6 C5 179.993 20.000 1
GXL var_2 O6 C6 C5 C4 179.811 20.000 3
GXL var_3 C6 C5 O5 C1 180.000 20.000 1
GXL var_4 C5 O5 C1 O1 -60.000 20.000 1
GXL var_5 O5 C1 C2 C3 -60.000 20.000 3
GXL var_6 O5 C1 O1 HB -60.039 20.000 1
GXL var_7 C6 C5 C4 C3 180.000 20.000 3
GXL var_8 C5 C4 O4 HD 179.672 20.000 1
GXL var_9 C5 C4 C3 C2 -60.000 20.000 3
GXL var_10 C4 C3 O3 HC 179.182 20.000 1
GXL var_11 C4 C3 C2 O2 180.000 20.000 3
GXL var_12 C3 C2 O2 H2 -179.592 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
GXL chir_01 C1 C2 O1 O5 positiv
GXL chir_02 C2 C1 C3 O2 positiv
GXL chir_03 C3 C2 C4 O3 negativ
GXL chir_04 C4 C3 C5 O4 negativ
GXL chir_05 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
