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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
ISX ISX 'GLUCOSE BETA-1,3-ISOFAGAMINE ' non-polymer 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISX
#
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
ISX O6A O OH1 0.000 0.000 0.000 0.000
ISX H6A H H 0.000 0.895 0.300 0.209
ISX C6A C CH2 0.000 -0.359 0.450 -1.307
ISX H6A1 H H 0.000 0.343 0.041 -2.037
ISX H6A2 H H 0.000 -0.321 1.541 -1.339
ISX C5A C CH1 0.000 -1.775 -0.022 -1.639
ISX H5A H H 0.000 -1.811 -1.120 -1.604
ISX C4A C CH1 0.000 -2.154 0.454 -3.043
ISX H4A H H 0.000 -2.141 1.552 -3.074
ISX O4A O OH1 0.000 -1.219 -0.061 -3.992
ISX HD H H 0.000 -1.460 0.242 -4.878
ISX C3A C CH1 0.000 -3.560 -0.052 -3.379
ISX H3A H H 0.000 -3.550 -1.148 -3.452
ISX O3A O OH1 0.000 -3.987 0.507 -4.623
ISX HC H H 0.000 -4.874 0.186 -4.833
ISX C2A C CH1 0.000 -4.517 0.381 -2.263
ISX H2A H H 0.000 -4.606 1.476 -2.259
ISX O2A O OH1 0.000 -5.802 -0.203 -2.480
ISX HB H H 0.000 -6.403 0.071 -1.774
ISX O5A O O2 0.000 -2.689 0.511 -0.684
ISX C1A C CH1 0.000 -3.960 -0.091 -0.918
ISX H1A H H 0.000 -3.848 -1.184 -0.934
ISX O4 O O2 0.000 -4.862 0.278 0.126
ISX C4 C CH1 0.000 -4.291 -0.190 1.350
ISX H4 H H 0.000 -3.195 -0.190 1.267
ISX C5 C CH2 0.000 -4.784 -1.611 1.630
ISX H5C2 H H 0.000 -4.504 -2.261 0.798
ISX H5C1 H H 0.000 -5.871 -1.602 1.734
ISX C3 C CH1 0.000 -4.717 0.728 2.499
ISX H3 H H 0.000 -5.813 0.788 2.534
ISX O3 O OH1 0.000 -4.173 2.034 2.295
ISX HA H H 0.000 -4.500 2.391 1.458
ISX C2 C CH1 0.000 -4.194 0.150 3.817
ISX H2 H H 0.000 -3.095 0.159 3.812
ISX C1 C CH2 0.000 -4.690 -1.288 3.969
ISX H1C1 H H 0.000 -5.782 -1.296 3.952
ISX H1C2 H H 0.000 -4.340 -1.692 4.921
ISX N5 N NH1 0.000 -4.176 -2.111 2.869
ISX H5 H H 0.000 -3.525 -2.878 2.949
ISX C6 C CH2 0.000 -4.706 0.994 4.985
ISX H6C1 H H 0.000 -5.798 0.985 4.989
ISX H6C2 H H 0.000 -4.352 2.021 4.874
ISX O6 O OH1 0.000 -4.220 0.453 6.215
ISX H6 H H 0.000 -4.544 0.987 6.952
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
ISX O6A n/a C6A START
ISX H6A O6A . .
ISX C6A O6A C5A .
ISX H6A1 C6A . .
ISX H6A2 C6A . .
ISX C5A C6A O5A .
ISX H5A C5A . .
ISX C4A C5A C3A .
ISX H4A C4A . .
ISX O4A C4A HD .
ISX HD O4A . .
ISX C3A C4A C2A .
ISX H3A C3A . .
ISX O3A C3A HC .
ISX HC O3A . .
ISX C2A C3A O2A .
ISX H2A C2A . .
ISX O2A C2A HB .
ISX HB O2A . .
ISX O5A C5A C1A .
ISX C1A O5A O4 .
ISX H1A C1A . .
ISX O4 C1A C4 .
ISX C4 O4 C3 .
ISX H4 C4 . .
ISX C5 C4 H5C1 .
ISX H5C2 C5 . .
ISX H5C1 C5 . .
ISX C3 C4 C2 .
ISX H3 C3 . .
ISX O3 C3 HA .
ISX HA O3 . .
ISX C2 C3 C6 .
ISX H2 C2 . .
ISX C1 C2 N5 .
ISX H1C1 C1 . .
ISX H1C2 C1 . .
ISX N5 C1 H5 .
ISX H5 N5 . .
ISX C6 C2 O6 .
ISX H6C1 C6 . .
ISX H6C2 C6 . .
ISX O6 C6 H6 .
ISX H6 O6 . END
ISX C5 N5 . ADD
ISX C1A C2A . 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
ISX O6 C6 single 1.432 0.020
ISX H6 O6 single 0.967 0.020
ISX C5 N5 single 1.450 0.020
ISX C5 C4 single 1.524 0.020
ISX H5C1 C5 single 1.092 0.020
ISX H5C2 C5 single 1.092 0.020
ISX N5 C1 single 1.450 0.020
ISX H5 N5 single 1.010 0.020
ISX C4 O4 single 1.426 0.020
ISX C3 C4 single 1.524 0.020
ISX H4 C4 single 1.099 0.020
ISX O4 C1A single 1.426 0.020
ISX O3 C3 single 1.432 0.020
ISX C2 C3 single 1.524 0.020
ISX H3 C3 single 1.099 0.020
ISX HA O3 single 0.967 0.020
ISX C1 C2 single 1.524 0.020
ISX C6 C2 single 1.524 0.020
ISX H2 C2 single 1.099 0.020
ISX H1C1 C1 single 1.092 0.020
ISX H1C2 C1 single 1.092 0.020
ISX C1A C2A single 1.524 0.020
ISX C1A O5A single 1.426 0.020
ISX H1A C1A single 1.099 0.020
ISX O2A C2A single 1.432 0.020
ISX C2A C3A single 1.524 0.020
ISX H2A C2A single 1.099 0.020
ISX HB O2A single 0.967 0.020
ISX O3A C3A single 1.432 0.020
ISX C3A C4A single 1.524 0.020
ISX H3A C3A single 1.099 0.020
ISX HC O3A single 0.967 0.020
ISX O4A C4A single 1.432 0.020
ISX C4A C5A single 1.524 0.020
ISX H4A C4A single 1.099 0.020
ISX HD O4A single 0.967 0.020
ISX C5A C6A single 1.524 0.020
ISX O5A C5A single 1.426 0.020
ISX H5A C5A single 1.099 0.020
ISX H6C1 C6 single 1.092 0.020
ISX H6C2 C6 single 1.092 0.020
ISX C6A O6A single 1.432 0.020
ISX H6A1 C6A single 1.092 0.020
ISX H6A2 C6A single 1.092 0.020
ISX H6A O6A 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
ISX H6A O6A C6A 109.470 3.000
ISX O6A C6A H6A1 109.470 3.000
ISX O6A C6A H6A2 109.470 3.000
ISX O6A C6A C5A 109.470 3.000
ISX H6A1 C6A H6A2 107.900 3.000
ISX H6A1 C6A C5A 109.470 3.000
ISX H6A2 C6A C5A 109.470 3.000
ISX C6A C5A H5A 108.340 3.000
ISX C6A C5A C4A 111.000 3.000
ISX C6A C5A O5A 109.470 3.000
ISX H5A C5A C4A 108.340 3.000
ISX H5A C5A O5A 109.470 3.000
ISX C4A C5A O5A 109.470 3.000
ISX C5A C4A H4A 108.340 3.000
ISX C5A C4A O4A 109.470 3.000
ISX C5A C4A C3A 111.000 3.000
ISX H4A C4A O4A 109.470 3.000
ISX H4A C4A C3A 108.340 3.000
ISX O4A C4A C3A 109.470 3.000
ISX C4A O4A HD 109.470 3.000
ISX C4A C3A H3A 108.340 3.000
ISX C4A C3A O3A 109.470 3.000
ISX C4A C3A C2A 111.000 3.000
ISX H3A C3A O3A 109.470 3.000
ISX H3A C3A C2A 108.340 3.000
ISX O3A C3A C2A 109.470 3.000
ISX C3A O3A HC 109.470 3.000
ISX C3A C2A H2A 108.340 3.000
ISX C3A C2A O2A 109.470 3.000
ISX C3A C2A C1A 111.000 3.000
ISX H2A C2A O2A 109.470 3.000
ISX H2A C2A C1A 108.340 3.000
ISX O2A C2A C1A 109.470 3.000
ISX C2A O2A HB 109.470 3.000
ISX C5A O5A C1A 111.800 3.000
ISX O5A C1A H1A 109.470 3.000
ISX O5A C1A O4 109.470 3.000
ISX O5A C1A C2A 109.470 3.000
ISX H1A C1A O4 109.470 3.000
ISX H1A C1A C2A 108.340 3.000
ISX O4 C1A C2A 109.470 3.000
ISX C1A O4 C4 111.800 3.000
ISX O4 C4 H4 109.470 3.000
ISX O4 C4 C5 109.470 3.000
ISX O4 C4 C3 109.470 3.000
ISX H4 C4 C5 108.340 3.000
ISX H4 C4 C3 108.340 3.000
ISX C5 C4 C3 111.000 3.000
ISX C4 C5 H5C2 109.470 3.000
ISX C4 C5 H5C1 109.470 3.000
ISX C4 C5 N5 110.000 3.000
ISX H5C2 C5 H5C1 107.900 3.000
ISX H5C2 C5 N5 109.470 3.000
ISX H5C1 C5 N5 109.470 3.000
ISX C4 C3 H3 108.340 3.000
ISX C4 C3 O3 109.470 3.000
ISX C4 C3 C2 111.000 3.000
ISX H3 C3 O3 109.470 3.000
ISX H3 C3 C2 108.340 3.000
ISX O3 C3 C2 109.470 3.000
ISX C3 O3 HA 109.470 3.000
ISX C3 C2 H2 108.340 3.000
ISX C3 C2 C1 111.000 3.000
ISX C3 C2 C6 111.000 3.000
ISX H2 C2 C1 108.340 3.000
ISX H2 C2 C6 108.340 3.000
ISX C1 C2 C6 109.470 3.000
ISX C2 C1 H1C1 109.470 3.000
ISX C2 C1 H1C2 109.470 3.000
ISX C2 C1 N5 110.000 3.000
ISX H1C1 C1 H1C2 107.900 3.000
ISX H1C1 C1 N5 109.470 3.000
ISX H1C2 C1 N5 109.470 3.000
ISX C1 N5 H5 118.500 3.000
ISX C1 N5 C5 120.000 3.000
ISX H5 N5 C5 118.500 3.000
ISX C2 C6 H6C1 109.470 3.000
ISX C2 C6 H6C2 109.470 3.000
ISX C2 C6 O6 109.470 3.000
ISX H6C1 C6 H6C2 107.900 3.000
ISX H6C1 C6 O6 109.470 3.000
ISX H6C2 C6 O6 109.470 3.000
ISX C6 O6 H6 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
ISX var_1 H6A O6A C6A C5A -179.960 20.000 1
ISX var_2 O6A C6A C5A O5A 59.940 20.000 3
ISX var_3 C6A C5A C4A C3A 180.000 20.000 3
ISX var_4 C5A C4A O4A HD 179.996 20.000 1
ISX var_5 C5A C4A C3A C2A 60.000 20.000 3
ISX var_6 C4A C3A O3A HC 179.955 20.000 1
ISX var_7 C4A C3A C2A O2A 180.000 20.000 3
ISX var_8 C3A C2A O2A HB 179.978 20.000 1
ISX var_9 C6A C5A O5A C1A 180.000 20.000 1
ISX var_10 C5A O5A C1A O4 180.000 20.000 1
ISX var_11 O5A C1A C2A C3A 60.000 20.000 3
ISX var_12 O5A C1A O4 C4 -59.713 20.000 1
ISX var_13 C1A O4 C4 C3 150.155 20.000 1
ISX var_14 O4 C4 C5 N5 180.000 20.000 3
ISX var_15 C4 C5 N5 C1 60.000 20.000 3
ISX var_16 O4 C4 C3 C2 180.000 20.000 3
ISX var_17 C4 C3 O3 HA 59.891 20.000 1
ISX var_18 C4 C3 C2 C6 180.000 20.000 3
ISX var_19 C3 C2 C1 N5 60.000 20.000 3
ISX var_20 C2 C1 N5 C5 -60.000 20.000 3
ISX var_21 C3 C2 C6 O6 179.904 20.000 3
ISX var_22 C2 C6 O6 H6 -179.980 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
ISX chir_01 C4 C5 O4 C3 negativ
ISX chir_02 C3 C4 O3 C2 positiv
ISX chir_03 C2 C3 C1 C6 positiv
ISX chir_04 C1A O4 C2A O5A negativ
ISX chir_05 C2A C1A O2A C3A positiv
ISX chir_06 C3A C2A O3A C4A negativ
ISX chir_07 C4A C3A O4A C5A positiv
ISX chir_08 C5A C4A C6A O5A negativ
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
ISX plan-1 N5 0.020
ISX plan-1 C5 0.000
ISX plan-1 C1 0.000
ISX plan-1 H5 0.000
# ------------------------------------------------------
|
