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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
SLE SLE '2-(THIOMETHYLENE)-4-METHYLPENTANOIC ' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLE
#
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
SLE O2 O OC -0.500 0.000 0.000 0.000
SLE C1 C C 0.000 -0.886 -0.645 0.603
SLE O1 O OC -0.500 -0.605 -1.739 1.142
SLE C2 C CH1 0.000 -2.291 -0.104 0.682
SLE H2 H H 0.000 -2.272 0.986 0.544
SLE CH C CH2 0.000 -3.144 -0.741 -0.415
SLE HH1 H H 0.000 -4.162 -0.349 -0.356
SLE HH2 H H 0.000 -3.164 -1.824 -0.276
SLE S S SH1 0.000 -2.435 -0.350 -2.038
SLE HS H H 0.000 -3.348 -1.005 -2.750
SLE C3 C CH2 0.000 -2.888 -0.434 2.050
SLE H31 H H 0.000 -2.218 -0.076 2.835
SLE H32 H H 0.000 -3.009 -1.516 2.142
SLE C4 C CH1 0.000 -4.250 0.247 2.190
SLE H4 H H 0.000 -4.895 -0.049 1.351
SLE C5 C CH3 0.000 -4.064 1.764 2.180
SLE H53 H H 0.000 -3.711 2.072 1.229
SLE H52 H H 0.000 -4.991 2.236 2.380
SLE H51 H H 0.000 -3.361 2.040 2.922
SLE CM C CH3 0.000 -4.900 -0.178 3.508
SLE HM3 H H 0.000 -5.030 -1.230 3.517
SLE HM2 H H 0.000 -4.279 0.106 4.318
SLE HM1 H H 0.000 -5.844 0.293 3.606
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
SLE O2 n/a C1 START
SLE C1 O2 C2 .
SLE O1 C1 . .
SLE C2 C1 C3 .
SLE H2 C2 . .
SLE CH C2 S .
SLE HH1 CH . .
SLE HH2 CH . .
SLE S CH HS .
SLE HS S . .
SLE C3 C2 C4 .
SLE H31 C3 . .
SLE H32 C3 . .
SLE C4 C3 CM .
SLE H4 C4 . .
SLE C5 C4 H51 .
SLE H53 C5 . .
SLE H52 C5 . .
SLE H51 C5 . .
SLE CM C4 HM1 .
SLE HM3 CM . .
SLE HM2 CM . .
SLE HM1 CM . 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
SLE O1 C1 deloc 1.250 0.020
SLE C1 O2 deloc 1.250 0.020
SLE C2 C1 single 1.500 0.020
SLE CH C2 single 1.524 0.020
SLE C3 C2 single 1.524 0.020
SLE H2 C2 single 1.099 0.020
SLE S CH single 1.810 0.020
SLE HH1 CH single 1.092 0.020
SLE HH2 CH single 1.092 0.020
SLE HS S single 1.330 0.020
SLE C4 C3 single 1.524 0.020
SLE H31 C3 single 1.092 0.020
SLE H32 C3 single 1.092 0.020
SLE CM C4 single 1.524 0.020
SLE C5 C4 single 1.524 0.020
SLE H4 C4 single 1.099 0.020
SLE HM1 CM single 1.059 0.020
SLE HM2 CM single 1.059 0.020
SLE HM3 CM single 1.059 0.020
SLE H51 C5 single 1.059 0.020
SLE H52 C5 single 1.059 0.020
SLE H53 C5 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
SLE O2 C1 O1 123.000 3.000
SLE O2 C1 C2 118.500 3.000
SLE O1 C1 C2 118.500 3.000
SLE C1 C2 H2 108.810 3.000
SLE C1 C2 CH 109.470 3.000
SLE C1 C2 C3 109.470 3.000
SLE H2 C2 CH 108.340 3.000
SLE H2 C2 C3 108.340 3.000
SLE CH C2 C3 109.470 3.000
SLE C2 CH HH1 109.470 3.000
SLE C2 CH HH2 109.470 3.000
SLE C2 CH S 112.500 3.000
SLE HH1 CH HH2 107.900 3.000
SLE HH1 CH S 109.470 3.000
SLE HH2 CH S 109.470 3.000
SLE CH S HS 96.000 3.000
SLE C2 C3 H31 109.470 3.000
SLE C2 C3 H32 109.470 3.000
SLE C2 C3 C4 111.000 3.000
SLE H31 C3 H32 107.900 3.000
SLE H31 C3 C4 109.470 3.000
SLE H32 C3 C4 109.470 3.000
SLE C3 C4 H4 108.340 3.000
SLE C3 C4 C5 111.000 3.000
SLE C3 C4 CM 111.000 3.000
SLE H4 C4 C5 108.340 3.000
SLE H4 C4 CM 108.340 3.000
SLE C5 C4 CM 111.000 3.000
SLE C4 C5 H53 109.470 3.000
SLE C4 C5 H52 109.470 3.000
SLE C4 C5 H51 109.470 3.000
SLE H53 C5 H52 109.470 3.000
SLE H53 C5 H51 109.470 3.000
SLE H52 C5 H51 109.470 3.000
SLE C4 CM HM3 109.470 3.000
SLE C4 CM HM2 109.470 3.000
SLE C4 CM HM1 109.470 3.000
SLE HM3 CM HM2 109.470 3.000
SLE HM3 CM HM1 109.470 3.000
SLE HM2 CM HM1 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
SLE var_1 O2 C1 C2 C3 -143.086 20.000 3
SLE var_2 C1 C2 CH S -59.959 20.000 3
SLE var_3 C2 CH S HS -179.996 20.000 1
SLE var_4 C1 C2 C3 C4 173.684 20.000 3
SLE var_5 C2 C3 C4 CM 175.227 20.000 3
SLE var_6 C3 C4 C5 H51 -53.975 20.000 3
SLE var_7 C3 C4 CM HM1 -179.997 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
SLE chir_01 C2 C1 CH C3 negativ
SLE chir_02 C4 C3 CM C5 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
SLE plan-1 C1 0.020
SLE plan-1 O1 0.000
SLE plan-1 O2 0.000
SLE plan-1 C2 0.000
# ------------------------------------------------------
|
