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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
SSH SSH '3-DEOXY-D-ARABINO-HEXONIC ACID ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSH
#
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
SSH O1 O OC -0.500 0.000 0.000 0.000
SSH C1 C C 0.000 -1.039 0.595 0.363
SSH O2 O OC -0.500 -1.035 1.277 1.411
SSH C2 C CH1 0.000 -2.296 0.489 -0.462
SSH H2C1 H H 0.000 -2.650 1.496 -0.721
SSH OT O OH1 0.000 -2.020 -0.242 -1.659
SSH HT H H 0.000 -1.708 -1.128 -1.431
SSH C3 C CH2 0.000 -3.375 -0.239 0.343
SSH H3C1 H H 0.000 -3.521 0.269 1.298
SSH H3C2 H H 0.000 -3.059 -1.269 0.524
SSH C4 C CH1 0.000 -4.686 -0.237 -0.445
SSH H4 H H 0.000 -4.516 -0.669 -1.441
SSH O4 O OH1 0.000 -5.158 1.105 -0.581
SSH HA H H 0.000 -5.307 1.484 0.295
SSH C5 C CH1 0.000 -5.730 -1.071 0.301
SSH H5 H H 0.000 -5.901 -0.639 1.297
SSH O5 O OH1 0.000 -5.258 -2.413 0.437
SSH HB H H 0.000 -5.109 -2.792 -0.440
SSH C6 C CH2 0.000 -7.042 -1.070 -0.487
SSH H6C1 H H 0.000 -6.893 -1.578 -1.441
SSH H6C2 H H 0.000 -7.355 -0.039 -0.669
SSH O6 O OH1 0.000 -8.049 -1.749 0.265
SSH H6 H H 0.000 -8.878 -1.747 -0.234
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
SSH O1 n/a C1 START
SSH C1 O1 C2 .
SSH O2 C1 . .
SSH C2 C1 C3 .
SSH H2C1 C2 . .
SSH OT C2 HT .
SSH HT OT . .
SSH C3 C2 C4 .
SSH H3C1 C3 . .
SSH H3C2 C3 . .
SSH C4 C3 C5 .
SSH H4 C4 . .
SSH O4 C4 HA .
SSH HA O4 . .
SSH C5 C4 C6 .
SSH H5 C5 . .
SSH O5 C5 HB .
SSH HB O5 . .
SSH C6 C5 O6 .
SSH H6C1 C6 . .
SSH H6C2 C6 . .
SSH O6 C6 H6 .
SSH H6 O6 . 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
SSH O2 C1 deloc 1.250 0.020
SSH C1 O1 deloc 1.250 0.020
SSH C2 C1 single 1.500 0.020
SSH C3 C2 single 1.524 0.020
SSH OT C2 single 1.432 0.020
SSH H2C1 C2 single 1.099 0.020
SSH C4 C3 single 1.524 0.020
SSH H3C1 C3 single 1.092 0.020
SSH H3C2 C3 single 1.092 0.020
SSH O4 C4 single 1.432 0.020
SSH C5 C4 single 1.524 0.020
SSH H4 C4 single 1.099 0.020
SSH HA O4 single 0.967 0.020
SSH O5 C5 single 1.432 0.020
SSH C6 C5 single 1.524 0.020
SSH H5 C5 single 1.099 0.020
SSH HB O5 single 0.967 0.020
SSH O6 C6 single 1.432 0.020
SSH H6C1 C6 single 1.092 0.020
SSH H6C2 C6 single 1.092 0.020
SSH H6 O6 single 0.967 0.020
SSH HT OT 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
SSH O1 C1 O2 123.000 3.000
SSH O1 C1 C2 118.500 3.000
SSH O2 C1 C2 118.500 3.000
SSH C1 C2 H2C1 108.810 3.000
SSH C1 C2 OT 109.470 3.000
SSH C1 C2 C3 109.470 3.000
SSH H2C1 C2 OT 109.470 3.000
SSH H2C1 C2 C3 108.340 3.000
SSH OT C2 C3 109.470 3.000
SSH C2 OT HT 109.470 3.000
SSH C2 C3 H3C1 109.470 3.000
SSH C2 C3 H3C2 109.470 3.000
SSH C2 C3 C4 111.000 3.000
SSH H3C1 C3 H3C2 107.900 3.000
SSH H3C1 C3 C4 109.470 3.000
SSH H3C2 C3 C4 109.470 3.000
SSH C3 C4 H4 108.340 3.000
SSH C3 C4 O4 109.470 3.000
SSH C3 C4 C5 111.000 3.000
SSH H4 C4 O4 109.470 3.000
SSH H4 C4 C5 108.340 3.000
SSH O4 C4 C5 109.470 3.000
SSH C4 O4 HA 109.470 3.000
SSH C4 C5 H5 108.340 3.000
SSH C4 C5 O5 109.470 3.000
SSH C4 C5 C6 111.000 3.000
SSH H5 C5 O5 109.470 3.000
SSH H5 C5 C6 108.340 3.000
SSH O5 C5 C6 109.470 3.000
SSH C5 O5 HB 109.470 3.000
SSH C5 C6 H6C1 109.470 3.000
SSH C5 C6 H6C2 109.470 3.000
SSH C5 C6 O6 109.470 3.000
SSH H6C1 C6 H6C2 107.900 3.000
SSH H6C1 C6 O6 109.470 3.000
SSH H6C2 C6 O6 109.470 3.000
SSH 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
SSH var_1 O1 C1 C2 C3 114.974 20.000 3
SSH var_2 C1 C2 OT HT 60.006 20.000 1
SSH var_3 C1 C2 C3 C4 174.993 20.000 3
SSH var_4 C2 C3 C4 C5 175.006 20.000 3
SSH var_5 C3 C4 O4 HA -59.989 20.000 1
SSH var_6 C3 C4 C5 C6 -179.966 20.000 3
SSH var_7 C4 C5 O5 HB -60.017 20.000 1
SSH var_8 C4 C5 C6 O6 -174.972 20.000 3
SSH var_9 C5 C6 O6 H6 179.986 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
SSH chir_01 C2 C1 C3 OT positiv
SSH chir_02 C4 C3 O4 C5 positiv
SSH chir_03 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
SSH plan-1 C1 0.020
SSH plan-1 O2 0.000
SSH plan-1 O1 0.000
SSH plan-1 C2 0.000
# ------------------------------------------------------
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