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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
S6P S6P 'D-SORBITOL-6-PHOSPHATE ' non-polymer 29 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S6P
#
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
S6P O3P O OP -0.666 0.000 0.000 0.000
S6P P P P 0.000 -0.784 -0.001 1.294
S6P O1P O OP -0.666 -0.013 0.760 2.350
S6P O2P O OP -0.666 -0.998 -1.426 1.754
S6P O6 O O2 0.000 -2.210 0.708 1.057
S6P C6 C CH2 0.000 -2.838 0.019 -0.028
S6P H61 H H 0.000 -2.965 -1.033 0.234
S6P H62 H H 0.000 -2.212 0.098 -0.919
S6P C5 C CH1 0.000 -4.206 0.646 -0.307
S6P H5 H H 0.000 -4.803 0.647 0.616
S6P O5 O OH1 0.000 -4.030 1.989 -0.761
S6P HO5 H H 0.000 -3.505 1.988 -1.573
S6P C4 C CH1 0.000 -4.929 -0.167 -1.382
S6P H4 H H 0.000 -4.332 -0.168 -2.304
S6P O4 O OH1 0.000 -5.104 -1.511 -0.927
S6P HO4 H H 0.000 -5.629 -1.510 -0.115
S6P C3 C CH1 0.000 -6.297 0.459 -1.660
S6P H3 H H 0.000 -6.160 1.459 -2.095
S6P O3 O OH1 0.000 -7.029 0.567 -0.438
S6P HO3 H H 0.000 -7.149 -0.313 -0.056
S6P C2 C CH1 0.000 -7.070 -0.422 -2.643
S6P H2 H H 0.000 -6.553 -0.432 -3.612
S6P O2 O OH1 0.000 -7.147 -1.754 -2.130
S6P HO2 H H 0.000 -7.603 -1.744 -1.277
S6P C1 C CH2 0.000 -8.483 0.136 -2.825
S6P H11 H H 0.000 -8.423 1.183 -3.131
S6P H12 H H 0.000 -9.027 0.065 -1.881
S6P O1 O OH1 0.000 -9.167 -0.616 -3.829
S6P HO1 H H 0.000 -10.060 -0.263 -3.944
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
S6P O3P n/a P START
S6P P O3P O6 .
S6P O1P P . .
S6P O2P P . .
S6P O6 P C6 .
S6P C6 O6 C5 .
S6P H61 C6 . .
S6P H62 C6 . .
S6P C5 C6 C4 .
S6P H5 C5 . .
S6P O5 C5 HO5 .
S6P HO5 O5 . .
S6P C4 C5 C3 .
S6P H4 C4 . .
S6P O4 C4 HO4 .
S6P HO4 O4 . .
S6P C3 C4 C2 .
S6P H3 C3 . .
S6P O3 C3 HO3 .
S6P HO3 O3 . .
S6P C2 C3 C1 .
S6P H2 C2 . .
S6P O2 C2 HO2 .
S6P HO2 O2 . .
S6P C1 C2 O1 .
S6P H11 C1 . .
S6P H12 C1 . .
S6P O1 C1 HO1 .
S6P HO1 O1 . END
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
S6P C1 C2 single 1.524 0.020
S6P O1 C1 single 1.432 0.020
S6P H11 C1 single 1.092 0.020
S6P H12 C1 single 1.092 0.020
S6P C2 C3 single 1.524 0.020
S6P O2 C2 single 1.432 0.020
S6P H2 C2 single 1.099 0.020
S6P C3 C4 single 1.524 0.020
S6P O3 C3 single 1.432 0.020
S6P H3 C3 single 1.099 0.020
S6P C4 C5 single 1.524 0.020
S6P O4 C4 single 1.432 0.020
S6P H4 C4 single 1.099 0.020
S6P C5 C6 single 1.524 0.020
S6P O5 C5 single 1.432 0.020
S6P H5 C5 single 1.099 0.020
S6P C6 O6 single 1.426 0.020
S6P H61 C6 single 1.092 0.020
S6P H62 C6 single 1.092 0.020
S6P HO1 O1 single 0.967 0.020
S6P HO2 O2 single 0.967 0.020
S6P HO3 O3 single 0.967 0.020
S6P HO4 O4 single 0.967 0.020
S6P HO5 O5 single 0.967 0.020
S6P O6 P single 1.610 0.020
S6P O1P P deloc 1.510 0.020
S6P O2P P deloc 1.510 0.020
S6P P O3P deloc 1.510 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
S6P O3P P O1P 119.900 3.000
S6P O3P P O2P 119.900 3.000
S6P O3P P O6 108.200 3.000
S6P O1P P O2P 119.900 3.000
S6P O1P P O6 108.200 3.000
S6P O2P P O6 108.200 3.000
S6P P O6 C6 120.500 3.000
S6P O6 C6 H61 109.470 3.000
S6P O6 C6 H62 109.470 3.000
S6P O6 C6 C5 109.470 3.000
S6P H61 C6 H62 107.900 3.000
S6P H61 C6 C5 109.470 3.000
S6P H62 C6 C5 109.470 3.000
S6P C6 C5 H5 108.340 3.000
S6P C6 C5 O5 109.470 3.000
S6P C6 C5 C4 111.000 3.000
S6P H5 C5 O5 109.470 3.000
S6P H5 C5 C4 108.340 3.000
S6P O5 C5 C4 109.470 3.000
S6P C5 O5 HO5 109.470 3.000
S6P C5 C4 H4 108.340 3.000
S6P C5 C4 O4 109.470 3.000
S6P C5 C4 C3 111.000 3.000
S6P H4 C4 O4 109.470 3.000
S6P H4 C4 C3 108.340 3.000
S6P O4 C4 C3 109.470 3.000
S6P C4 O4 HO4 109.470 3.000
S6P C4 C3 H3 108.340 3.000
S6P C4 C3 O3 109.470 3.000
S6P C4 C3 C2 111.000 3.000
S6P H3 C3 O3 109.470 3.000
S6P H3 C3 C2 108.340 3.000
S6P O3 C3 C2 109.470 3.000
S6P C3 O3 HO3 109.470 3.000
S6P C3 C2 H2 108.340 3.000
S6P C3 C2 O2 109.470 3.000
S6P C3 C2 C1 111.000 3.000
S6P H2 C2 O2 109.470 3.000
S6P H2 C2 C1 108.340 3.000
S6P O2 C2 C1 109.470 3.000
S6P C2 O2 HO2 109.470 3.000
S6P C2 C1 H11 109.470 3.000
S6P C2 C1 H12 109.470 3.000
S6P C2 C1 O1 109.470 3.000
S6P H11 C1 H12 107.900 3.000
S6P H11 C1 O1 109.470 3.000
S6P H12 C1 O1 109.470 3.000
S6P C1 O1 HO1 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
S6P var_1 O3P P O6 C6 55.017 20.000 1
S6P var_2 P O6 C6 C5 179.993 20.000 1
S6P var_3 O6 C6 C5 C4 -174.987 20.000 3
S6P var_4 C6 C5 O5 HO5 60.061 20.000 1
S6P var_5 C6 C5 C4 C3 180.000 20.000 3
S6P var_6 C5 C4 O4 HO4 60.002 20.000 1
S6P var_7 C5 C4 C3 C2 -174.991 20.000 3
S6P var_8 C4 C3 O3 HO3 -59.976 20.000 1
S6P var_9 C4 C3 C2 C1 174.991 20.000 3
S6P var_10 C3 C2 O2 HO2 60.003 20.000 1
S6P var_11 C3 C2 C1 O1 174.969 20.000 3
S6P var_12 C2 C1 O1 HO1 -179.975 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
S6P chir_01 C2 C1 C3 O2 negativ
S6P chir_02 C3 C2 C4 O3 positiv
S6P chir_03 C4 C3 C5 O4 negativ
S6P chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
