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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
OX2 OX2 '2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1' pyranose 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OX2
#
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
OX2 C1 C CH1 0.000 0.000 0.000 0.000
OX2 H1 H H 0.000 0.194 0.041 -1.081
OX2 C7 C CR5 0.000 1.294 0.191 0.748
OX2 N2 N NRD5 0.000 1.417 0.472 2.015
OX2 O7 O O2 0.000 2.531 0.104 0.232
OX2 C8 C CR5 0.000 3.381 0.344 1.245
OX2 N1 N NRD5 0.000 2.666 0.558 2.313
OX2 C9 C CH3 0.000 4.886 0.358 1.163
OX2 H93 H H 0.000 5.293 0.060 2.094
OX2 H92 H H 0.000 5.205 -0.313 0.408
OX2 H91 H H 0.000 5.217 1.336 0.929
OX2 O5 O O2 0.000 -0.914 1.035 0.358
OX2 C5 C CH1 0.000 -2.048 0.925 -0.498
OX2 H5 H H 0.000 -1.715 0.905 -1.545
OX2 C4 C CH1 0.000 -2.813 -0.363 -0.183
OX2 H4 H H 0.000 -3.127 -0.355 0.870
OX2 O4 O OH1 0.000 -3.964 -0.453 -1.024
OX2 HO4 H H 0.000 -4.446 -1.267 -0.824
OX2 C3 C CH1 0.000 -1.895 -1.563 -0.435
OX2 H3 H H 0.000 -1.665 -1.633 -1.508
OX2 O3 O OH1 0.000 -2.544 -2.761 -0.005
OX2 HO3 H H 0.000 -1.962 -3.517 -0.165
OX2 C2 C CH1 0.000 -0.598 -1.363 0.358
OX2 H2 H H 0.000 -0.816 -1.398 1.435
OX2 O2 O OH1 0.000 0.331 -2.396 0.024
OX2 HO2 H H 0.000 1.148 -2.268 0.524
OX2 C6 C CH2 0.000 -2.968 2.128 -0.281
OX2 H61 H H 0.000 -3.228 2.201 0.777
OX2 H62 H H 0.000 -3.879 2.000 -0.870
OX2 O6 O OH1 0.000 -2.298 3.321 -0.692
OX2 HO6 H H 0.000 -2.911 4.053 -0.539
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
OX2 C1 n/a O5 START
OX2 H1 C1 . .
OX2 C7 C1 O7 .
OX2 N2 C7 . .
OX2 O7 C7 C8 .
OX2 C8 O7 C9 .
OX2 N1 C8 . .
OX2 C9 C8 H91 .
OX2 H93 C9 . .
OX2 H92 C9 . .
OX2 H91 C9 . .
OX2 O5 C1 . END
OX2 C5 O5 C6 .
OX2 H5 C5 . .
OX2 C4 C5 C3 .
OX2 H4 C4 . .
OX2 O4 C4 HO4 .
OX2 HO4 O4 . .
OX2 C3 C4 C2 .
OX2 H3 C3 . .
OX2 O3 C3 HO3 .
OX2 HO3 O3 . .
OX2 C2 C3 O2 .
OX2 H2 C2 . .
OX2 O2 C2 HO2 .
OX2 HO2 O2 . .
OX2 C6 C5 O6 .
OX2 H61 C6 . .
OX2 H62 C6 . .
OX2 O6 C6 . .
OX2 HO6 O6 . .
OX2 C1 C2 . ADD
OX2 N1 N2 . 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
OX2 C1 C2 single 1.524 0.020
OX2 O5 C1 single 1.426 0.020
OX2 C7 C1 single 1.480 0.020
OX2 H1 C1 single 1.099 0.020
OX2 O2 C2 single 1.432 0.020
OX2 C2 C3 single 1.524 0.020
OX2 H2 C2 single 1.099 0.020
OX2 HO2 O2 single 0.967 0.020
OX2 O3 C3 single 1.432 0.020
OX2 C3 C4 single 1.524 0.020
OX2 H3 C3 single 1.099 0.020
OX2 HO3 O3 single 0.967 0.020
OX2 O4 C4 single 1.432 0.020
OX2 C4 C5 single 1.524 0.020
OX2 H4 C4 single 1.099 0.020
OX2 HO4 O4 single 0.967 0.020
OX2 C5 O5 single 1.426 0.020
OX2 C6 C5 single 1.524 0.020
OX2 H5 C5 single 1.099 0.020
OX2 O6 C6 single 1.432 0.020
OX2 H61 C6 single 1.092 0.020
OX2 H62 C6 single 1.092 0.020
OX2 HO6 O6 single 0.967 0.020
OX2 N1 N2 single 1.404 0.020
OX2 N1 C8 double 1.350 0.020
OX2 N2 C7 double 1.350 0.020
OX2 O7 C7 single 1.370 0.020
OX2 C8 O7 single 1.370 0.020
OX2 C9 C8 single 1.506 0.020
OX2 H91 C9 single 1.059 0.020
OX2 H92 C9 single 1.059 0.020
OX2 H93 C9 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
OX2 H1 C1 C7 109.470 3.000
OX2 H1 C1 O5 109.470 3.000
OX2 C7 C1 O5 109.500 3.000
OX2 H1 C1 C2 108.340 3.000
OX2 C7 C1 C2 109.470 3.000
OX2 O5 C1 C2 109.470 3.000
OX2 C1 C7 N2 126.000 3.000
OX2 C1 C7 O7 108.000 3.000
OX2 N2 C7 O7 108.000 3.000
OX2 C7 N2 N1 108.000 3.000
OX2 C7 O7 C8 108.000 3.000
OX2 O7 C8 N1 108.000 3.000
OX2 O7 C8 C9 108.000 3.000
OX2 N1 C8 C9 126.000 3.000
OX2 C8 N1 N2 108.000 3.000
OX2 C8 C9 H93 109.470 3.000
OX2 C8 C9 H92 109.470 3.000
OX2 C8 C9 H91 109.470 3.000
OX2 H93 C9 H92 109.470 3.000
OX2 H93 C9 H91 109.470 3.000
OX2 H92 C9 H91 109.470 3.000
OX2 C1 O5 C5 111.800 3.000
OX2 O5 C5 H5 109.470 3.000
OX2 O5 C5 C4 109.470 3.000
OX2 O5 C5 C6 109.470 3.000
OX2 H5 C5 C4 108.340 3.000
OX2 H5 C5 C6 108.340 3.000
OX2 C4 C5 C6 111.000 3.000
OX2 C5 C4 H4 108.340 3.000
OX2 C5 C4 O4 109.470 3.000
OX2 C5 C4 C3 111.000 3.000
OX2 H4 C4 O4 109.470 3.000
OX2 H4 C4 C3 108.340 3.000
OX2 O4 C4 C3 109.470 3.000
OX2 C4 O4 HO4 109.470 3.000
OX2 C4 C3 H3 108.340 3.000
OX2 C4 C3 O3 109.470 3.000
OX2 C4 C3 C2 111.000 3.000
OX2 H3 C3 O3 109.470 3.000
OX2 H3 C3 C2 108.340 3.000
OX2 O3 C3 C2 109.470 3.000
OX2 C3 O3 HO3 109.470 3.000
OX2 C3 C2 H2 108.340 3.000
OX2 C3 C2 O2 109.470 3.000
OX2 C3 C2 C1 111.000 3.000
OX2 H2 C2 O2 109.470 3.000
OX2 H2 C2 C1 108.340 3.000
OX2 O2 C2 C1 109.470 3.000
OX2 C2 O2 HO2 109.470 3.000
OX2 C5 C6 H61 109.470 3.000
OX2 C5 C6 H62 109.470 3.000
OX2 C5 C6 O6 109.470 3.000
OX2 H61 C6 H62 107.900 3.000
OX2 H61 C6 O6 109.470 3.000
OX2 H62 C6 O6 109.470 3.000
OX2 C6 O6 HO6 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
OX2 var_1 O5 C1 C7 O7 -134.841 20.000 1
OX2 CONST_1 C1 C7 N2 N1 180.000 0.000 0
OX2 CONST_2 C1 C7 O7 C8 180.000 0.000 0
OX2 CONST_3 C7 O7 C8 C9 180.000 0.000 0
OX2 CONST_4 O7 C8 N1 N2 0.000 0.000 0
OX2 CONST_5 C8 N1 N2 C7 0.000 0.000 0
OX2 var_2 O7 C8 C9 H91 89.923 20.000 1
OX2 var_3 C1 O5 C5 C6 180.000 20.000 1
OX2 var_4 O5 C5 C4 C3 -60.000 20.000 3
OX2 var_5 C5 C4 O4 HO4 -179.996 20.000 1
OX2 var_6 C5 C4 C3 C2 60.000 20.000 3
OX2 var_7 C4 C3 O3 HO3 179.992 20.000 1
OX2 var_8 C4 C3 C2 O2 180.000 20.000 3
OX2 var_9 C3 C2 C1 O5 60.000 20.000 3
OX2 var_10 C3 C2 O2 HO2 180.000 20.000 1
OX2 var_11 O5 C5 C6 O6 64.945 20.000 3
OX2 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
OX2 chir_01 C1 C2 O5 C7 negativ
OX2 chir_02 C2 C1 O2 C3 positiv
OX2 chir_03 C3 C2 O3 C4 negativ
OX2 chir_04 C4 C3 O4 C5 positiv
OX2 chir_05 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
OX2 plan-1 N1 0.020
OX2 plan-1 N2 0.020
OX2 plan-1 C8 0.020
OX2 plan-1 C7 0.020
OX2 plan-1 O7 0.020
OX2 plan-1 C1 0.020
OX2 plan-1 C9 0.020
# ------------------------------------------------------
|
