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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
34T 34T '(3R)-8-(dioxidosulfanyl)-3-methyl-1,' non-polymer 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_34T
#
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
34T O2 O OS 0.000 0.000 0.000 0.000
34T S S ST 0.000 -0.284 -1.174 0.749
34T HS H H 0.000 -0.193 -0.863 1.939
34T O1 O OS 0.000 0.434 -2.390 0.589
34T C8 C CR6 0.000 -1.979 -1.554 0.455
34T C7 C CR16 0.000 -2.403 -2.865 0.489
34T H7 H H 0.000 -1.695 -3.658 0.696
34T C6 C CR16 0.000 -3.733 -3.166 0.258
34T H6 H H 0.000 -4.067 -4.196 0.281
34T C5 C CR16 0.000 -4.633 -2.153 -0.001
34T H5 H H 0.000 -5.674 -2.392 -0.180
34T C9 C CR6 0.000 -2.884 -0.524 0.189
34T N N NH1 0.000 -2.391 0.778 0.153
34T HN H H 0.000 -1.415 1.000 0.019
34T C1 C CH2 0.000 -3.432 1.793 0.330
34T H1A H H 0.000 -3.010 2.788 0.173
34T H1 H H 0.000 -3.845 1.729 1.339
34T C4 C CR6 0.000 -4.215 -0.831 -0.035
34T C3 C CH2 0.000 -5.244 0.234 -0.318
34T H3 H H 0.000 -5.856 0.392 0.572
34T H3A H H 0.000 -5.882 -0.090 -1.143
34T C2 C CH1 0.000 -4.543 1.540 -0.696
34T H2 H H 0.000 -4.108 1.452 -1.702
34T C10 C CH3 0.000 -5.548 2.694 -0.666
34T H10B H H 0.000 -6.313 2.516 -1.377
34T H10A H H 0.000 -5.975 2.767 0.300
34T H10 H H 0.000 -5.053 3.601 -0.902
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
34T O2 n/a S START
34T S O2 C8 .
34T HS S . .
34T O1 S . .
34T C8 S C9 .
34T C7 C8 C6 .
34T H7 C7 . .
34T C6 C7 C5 .
34T H6 C6 . .
34T C5 C6 H5 .
34T H5 C5 . .
34T C9 C8 C4 .
34T N C9 C1 .
34T HN N . .
34T C1 N H1 .
34T H1A C1 . .
34T H1 C1 . .
34T C4 C9 C3 .
34T C3 C4 C2 .
34T H3 C3 . .
34T H3A C3 . .
34T C2 C3 C10 .
34T H2 C2 . .
34T C10 C2 H10 .
34T H10B C10 . .
34T H10A C10 . .
34T H10 C10 . END
34T C1 C2 . ADD
34T C4 C5 . 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
34T C8 S single 1.595 0.020
34T HS S single 1.234 0.020
34T S O2 double 1.436 0.020
34T O1 S double 1.436 0.020
34T C1 C2 single 1.524 0.020
34T H1 C1 single 1.092 0.020
34T H1A C1 single 1.092 0.020
34T C10 C2 single 1.524 0.020
34T H2 C2 single 1.099 0.020
34T C2 C3 single 1.524 0.020
34T H3 C3 single 1.092 0.020
34T H3A C3 single 1.092 0.020
34T C3 C4 single 1.511 0.020
34T C4 C5 single 1.390 0.020
34T H5 C5 single 1.083 0.020
34T C5 C6 double 1.390 0.020
34T H6 C6 single 1.083 0.020
34T C6 C7 single 1.390 0.020
34T C7 C8 double 1.390 0.020
34T H7 C7 single 1.083 0.020
34T C9 C8 single 1.487 0.020
34T C4 C9 double 1.487 0.020
34T N C9 single 1.350 0.020
34T H10 C10 single 1.059 0.020
34T H10A C10 single 1.059 0.020
34T H10B C10 single 1.059 0.020
34T C1 N single 1.450 0.020
34T HN N single 1.010 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
34T O2 S HS 109.500 3.000
34T O2 S O1 109.500 3.000
34T O2 S C8 109.500 3.000
34T HS S O1 109.500 3.000
34T HS S C8 109.500 3.000
34T O1 S C8 109.500 3.000
34T S C8 C7 120.000 3.000
34T S C8 C9 120.000 3.000
34T C7 C8 C9 120.000 3.000
34T C8 C7 H7 120.000 3.000
34T C8 C7 C6 120.000 3.000
34T H7 C7 C6 120.000 3.000
34T C7 C6 H6 120.000 3.000
34T C7 C6 C5 120.000 3.000
34T H6 C6 C5 120.000 3.000
34T C6 C5 H5 120.000 3.000
34T C6 C5 C4 120.000 3.000
34T H5 C5 C4 120.000 3.000
34T C8 C9 N 120.000 3.000
34T C8 C9 C4 120.000 3.000
34T N C9 C4 120.000 3.000
34T C9 N HN 120.000 3.000
34T C9 N C1 120.000 3.000
34T HN N C1 118.500 3.000
34T N C1 H1A 109.470 3.000
34T N C1 H1 109.470 3.000
34T N C1 C2 110.000 3.000
34T H1A C1 H1 107.900 3.000
34T H1A C1 C2 109.470 3.000
34T H1 C1 C2 109.470 3.000
34T C9 C4 C3 120.000 3.000
34T C9 C4 C5 120.000 3.000
34T C3 C4 C5 120.000 3.000
34T C4 C3 H3 109.470 3.000
34T C4 C3 H3A 109.470 3.000
34T C4 C3 C2 109.470 3.000
34T H3 C3 H3A 107.900 3.000
34T H3 C3 C2 109.470 3.000
34T H3A C3 C2 109.470 3.000
34T C3 C2 H2 108.340 3.000
34T C3 C2 C10 111.000 3.000
34T C3 C2 C1 109.470 3.000
34T H2 C2 C10 108.340 3.000
34T H2 C2 C1 108.340 3.000
34T C10 C2 C1 111.000 3.000
34T C2 C10 H10B 109.470 3.000
34T C2 C10 H10A 109.470 3.000
34T C2 C10 H10 109.470 3.000
34T H10B C10 H10A 109.470 3.000
34T H10B C10 H10 109.470 3.000
34T H10A C10 H10 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
34T var_1 O2 S C8 C9 -30.154 20.000 1
34T CONST_1 S C8 C7 C6 180.000 0.000 0
34T CONST_2 C8 C7 C6 C5 0.000 0.000 0
34T CONST_3 C7 C6 C5 C4 0.000 0.000 0
34T CONST_4 S C8 C9 C4 180.000 0.000 0
34T var_2 C8 C9 N C1 -150.000 20.000 1
34T var_3 C9 N C1 C2 -60.000 20.000 3
34T var_4 N C1 C2 C3 60.000 20.000 3
34T CONST_5 C8 C9 C4 C3 180.000 0.000 0
34T CONST_6 C9 C4 C5 C6 0.000 0.000 0
34T var_5 C9 C4 C3 C2 30.000 20.000 2
34T var_6 C4 C3 C2 C10 180.000 20.000 3
34T var_7 C3 C2 C10 H10 178.414 20.000 3
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
34T chir_01 S O1 C8 O2 positiv
34T chir_02 C2 C1 C3 C10 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
34T plan-1 C4 0.020
34T plan-1 C3 0.020
34T plan-1 C5 0.020
34T plan-1 C9 0.020
34T plan-1 C6 0.020
34T plan-1 C7 0.020
34T plan-1 C8 0.020
34T plan-1 H5 0.020
34T plan-1 H6 0.020
34T plan-1 H7 0.020
34T plan-1 S 0.020
34T plan-1 N 0.020
34T plan-1 HN 0.020
34T plan-2 N 0.020
34T plan-2 C1 0.020
34T plan-2 C9 0.020
34T plan-2 HN 0.020
# ------------------------------------------------------
|
