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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
WIA WIA 'METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WIA
#
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
WIA S1 S S1 0.000 0.000 0.000 0.000
WIA C6 C C1 0.000 -1.254 0.844 0.519
WIA H6 H H 0.000 -1.185 1.399 1.439
WIA C5 C CH1 0.000 -2.533 0.863 -0.278
WIA H5 H H 0.000 -2.763 1.896 -0.575
WIA C4 C CH1 0.000 -3.673 0.314 0.582
WIA H4 H H 0.000 -3.777 0.925 1.489
WIA O4 O OH1 0.000 -3.391 -1.038 0.946
WIA HC H H 0.000 -2.566 -1.069 1.449
WIA C3 C CH1 0.000 -4.976 0.367 -0.225
WIA H3 H H 0.000 -5.249 1.415 -0.415
WIA O3 O OH1 0.000 -6.020 -0.275 0.508
WIA HB H H 0.000 -6.840 -0.241 -0.004
WIA C2 C CH1 0.000 -4.756 -0.356 -1.557
WIA H2 H H 0.000 -4.585 -1.425 -1.370
WIA O2 O OH1 0.000 -5.909 -0.193 -2.386
WIA HA H H 0.000 -5.768 -0.651 -3.226
WIA O5 O O2 0.000 -2.377 0.058 -1.444
WIA C1 C CH1 0.000 -3.534 0.243 -2.255
WIA H1 H H 0.000 -3.697 1.318 -2.417
WIA O1 O O2 0.000 -3.340 -0.403 -3.514
WIA CM C CH3 0.000 -2.193 0.200 -4.117
WIA HMC3 H H 0.000 -2.366 1.236 -4.249
WIA HMC2 H H 0.000 -1.350 0.060 -3.491
WIA HMC1 H H 0.000 -2.011 -0.251 -5.058
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
WIA S1 n/a C6 START
WIA C6 S1 C5 .
WIA H6 C6 . .
WIA C5 C6 O5 .
WIA H5 C5 . .
WIA C4 C5 C3 .
WIA H4 C4 . .
WIA O4 C4 HC .
WIA HC O4 . .
WIA C3 C4 C2 .
WIA H3 C3 . .
WIA O3 C3 HB .
WIA HB O3 . .
WIA C2 C3 O2 .
WIA H2 C2 . .
WIA O2 C2 HA .
WIA HA O2 . .
WIA O5 C5 C1 .
WIA C1 O5 O1 .
WIA H1 C1 . .
WIA O1 C1 CM .
WIA CM O1 HMC1 .
WIA HMC3 CM . .
WIA HMC2 CM . .
WIA HMC1 CM . END
WIA 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
WIA O1 C1 single 1.426 0.020
WIA C1 C2 single 1.524 0.020
WIA C1 O5 single 1.426 0.020
WIA H1 C1 single 1.099 0.020
WIA CM O1 single 1.426 0.020
WIA HMC1 CM single 1.059 0.020
WIA HMC2 CM single 1.059 0.020
WIA HMC3 CM single 1.059 0.020
WIA O2 C2 single 1.432 0.020
WIA C2 C3 single 1.524 0.020
WIA H2 C2 single 1.099 0.020
WIA HA O2 single 0.967 0.020
WIA O3 C3 single 1.432 0.020
WIA C3 C4 single 1.524 0.020
WIA H3 C3 single 1.099 0.020
WIA HB O3 single 0.967 0.020
WIA O4 C4 single 1.432 0.020
WIA C4 C5 single 1.524 0.020
WIA H4 C4 single 1.099 0.020
WIA HC O4 single 0.967 0.020
WIA O5 C5 single 1.426 0.020
WIA C5 C6 single 1.510 0.020
WIA H5 C5 single 1.099 0.020
WIA C6 S1 double 1.565 0.020
WIA H6 C6 single 1.077 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
WIA S1 C6 H6 120.000 3.000
WIA S1 C6 C5 120.000 3.000
WIA H6 C6 C5 120.000 3.000
WIA C6 C5 H5 108.810 3.000
WIA C6 C5 C4 109.470 3.000
WIA C6 C5 O5 109.500 3.000
WIA H5 C5 C4 108.340 3.000
WIA H5 C5 O5 109.470 3.000
WIA C4 C5 O5 109.470 3.000
WIA C5 C4 H4 108.340 3.000
WIA C5 C4 O4 109.470 3.000
WIA C5 C4 C3 111.000 3.000
WIA H4 C4 O4 109.470 3.000
WIA H4 C4 C3 108.340 3.000
WIA O4 C4 C3 109.470 3.000
WIA C4 O4 HC 109.470 3.000
WIA C4 C3 H3 108.340 3.000
WIA C4 C3 O3 109.470 3.000
WIA C4 C3 C2 111.000 3.000
WIA H3 C3 O3 109.470 3.000
WIA H3 C3 C2 108.340 3.000
WIA O3 C3 C2 109.470 3.000
WIA C3 O3 HB 109.470 3.000
WIA C3 C2 H2 108.340 3.000
WIA C3 C2 O2 109.470 3.000
WIA C3 C2 C1 111.000 3.000
WIA H2 C2 O2 109.470 3.000
WIA H2 C2 C1 108.340 3.000
WIA O2 C2 C1 109.470 3.000
WIA C2 O2 HA 109.470 3.000
WIA C5 O5 C1 111.800 3.000
WIA O5 C1 H1 109.470 3.000
WIA O5 C1 O1 109.470 3.000
WIA O5 C1 C2 109.470 3.000
WIA H1 C1 O1 109.470 3.000
WIA H1 C1 C2 108.340 3.000
WIA O1 C1 C2 109.470 3.000
WIA C1 O1 CM 111.800 3.000
WIA O1 CM HMC3 109.470 3.000
WIA O1 CM HMC2 109.470 3.000
WIA O1 CM HMC1 109.470 3.000
WIA HMC3 CM HMC2 109.470 3.000
WIA HMC3 CM HMC1 109.470 3.000
WIA HMC2 CM HMC1 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
WIA var_1 S1 C6 C5 O5 0.071 20.000 1
WIA var_2 C6 C5 C4 C3 180.000 20.000 3
WIA var_3 C5 C4 O4 HC 60.028 20.000 1
WIA var_4 C5 C4 C3 C2 60.000 20.000 3
WIA var_5 C4 C3 O3 HB -179.935 20.000 1
WIA var_6 C4 C3 C2 O2 180.000 20.000 3
WIA var_7 C3 C2 O2 HA -180.000 20.000 1
WIA var_8 C6 C5 O5 C1 180.000 20.000 1
WIA var_9 C5 O5 C1 O1 180.000 20.000 1
WIA var_10 O5 C1 C2 C3 60.000 20.000 3
WIA var_11 O5 C1 O1 CM -59.842 20.000 1
WIA var_12 C1 O1 CM HMC1 -179.981 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
WIA chir_01 C1 O1 C2 O5 negativ
WIA chir_02 C2 C1 O2 C3 positiv
WIA chir_03 C3 C2 O3 C4 negativ
WIA chir_04 C4 C3 O4 C5 negativ
WIA 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
WIA plan-1 C6 0.020
WIA plan-1 C5 0.000
WIA plan-1 S1 0.000
WIA plan-1 H6 0.000
# ------------------------------------------------------
|
