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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
STS STS '2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STS
#
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
STS S10 S SH1 0.000 0.000 0.000 0.000
STS H10 H H 0.000 0.655 1.129 0.257
STS C2 C CH2 0.000 -1.663 0.714 0.124
STS H21 H H 0.000 -1.775 1.507 -0.618
STS H22 H H 0.000 -1.807 1.130 1.124
STS C1 C CH1 0.000 -2.706 -0.377 -0.131
STS H1 H H 0.000 -2.503 -0.860 -1.097
STS C3 C CH2 0.000 -2.638 -1.420 0.986
STS H31 H H 0.000 -2.928 -0.959 1.932
STS H32 H H 0.000 -1.617 -1.801 1.065
STS C4 C CR6 0.000 -3.576 -2.556 0.670
STS C9 C CR16 0.000 -4.904 -2.482 1.049
STS H9 H H 0.000 -5.269 -1.609 1.576
STS C8 C CR16 0.000 -5.765 -3.523 0.756
STS H8 H H 0.000 -6.806 -3.462 1.047
STS C7 C CR16 0.000 -5.297 -4.641 0.092
STS H7 H H 0.000 -5.972 -5.457 -0.134
STS C6 C CR16 0.000 -3.969 -4.718 -0.282
STS H6 H H 0.000 -3.602 -5.594 -0.803
STS C5 C CR16 0.000 -3.108 -3.675 0.007
STS H5 H H 0.000 -2.067 -3.735 -0.285
STS C11 C CR5 0.000 -4.081 0.240 -0.158
STS N12 N NR15 0.000 -4.481 1.288 0.614
STS H12 H H 0.000 -3.902 1.794 1.315
STS C14 C CR56 0.000 -5.792 1.553 0.298
STS C16 C CR16 0.000 -6.744 2.473 0.722
STS H16 H H 0.000 -6.503 3.205 1.483
STS C19 C CR16 0.000 -8.000 2.437 0.157
STS H19 H H 0.000 -8.749 3.150 0.481
STS N18 N NR16 1.000 -8.310 1.550 -0.774
STS H18 H H 0.000 -9.270 1.557 -1.175
STS C17 C CR16 0.000 -7.446 0.657 -1.211
STS H17 H H 0.000 -7.743 -0.052 -1.974
STS C15 C CR56 0.000 -6.152 0.620 -0.695
STS N13 N NRD5 0.000 -5.057 -0.147 -0.927
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
STS S10 n/a C2 START
STS H10 S10 . .
STS C2 S10 C1 .
STS H21 C2 . .
STS H22 C2 . .
STS C1 C2 C11 .
STS H1 C1 . .
STS C3 C1 C4 .
STS H31 C3 . .
STS H32 C3 . .
STS C4 C3 C9 .
STS C9 C4 C8 .
STS H9 C9 . .
STS C8 C9 C7 .
STS H8 C8 . .
STS C7 C8 C6 .
STS H7 C7 . .
STS C6 C7 C5 .
STS H6 C6 . .
STS C5 C6 H5 .
STS H5 C5 . .
STS C11 C1 N12 .
STS N12 C11 C14 .
STS H12 N12 . .
STS C14 N12 C16 .
STS C16 C14 C19 .
STS H16 C16 . .
STS C19 C16 N18 .
STS H19 C19 . .
STS N18 C19 C17 .
STS H18 N18 . .
STS C17 N18 C15 .
STS H17 C17 . .
STS C15 C17 N13 .
STS N13 C15 . END
STS C11 N13 . ADD
STS C15 C14 . ADD
STS 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
STS C2 S10 single 1.810 0.020
STS H10 S10 single 1.330 0.020
STS C1 C2 single 1.524 0.020
STS H21 C2 single 1.092 0.020
STS H22 C2 single 1.092 0.020
STS C11 C1 single 1.480 0.020
STS C3 C1 single 1.524 0.020
STS H1 C1 single 1.099 0.020
STS C11 N13 double 1.350 0.020
STS N12 C11 single 1.340 0.020
STS N13 C15 single 1.350 0.020
STS C15 C14 double 1.490 0.020
STS C15 C17 single 1.390 0.020
STS C14 N12 single 1.340 0.020
STS C16 C14 single 1.390 0.020
STS H12 N12 single 1.040 0.020
STS C19 C16 double 1.390 0.020
STS H16 C16 single 1.083 0.020
STS N18 C19 single 1.337 0.020
STS H19 C19 single 1.083 0.020
STS C17 N18 double 1.337 0.020
STS H18 N18 single 1.040 0.020
STS H17 C17 single 1.083 0.020
STS C4 C3 single 1.511 0.020
STS H31 C3 single 1.092 0.020
STS H32 C3 single 1.092 0.020
STS C4 C5 double 1.390 0.020
STS C9 C4 single 1.390 0.020
STS C5 C6 single 1.390 0.020
STS H5 C5 single 1.083 0.020
STS C6 C7 double 1.390 0.020
STS H6 C6 single 1.083 0.020
STS C7 C8 single 1.390 0.020
STS H7 C7 single 1.083 0.020
STS C8 C9 double 1.390 0.020
STS H8 C8 single 1.083 0.020
STS H9 C9 single 1.083 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
STS H10 S10 C2 96.000 3.000
STS S10 C2 H21 109.470 3.000
STS S10 C2 H22 109.470 3.000
STS S10 C2 C1 112.500 3.000
STS H21 C2 H22 107.900 3.000
STS H21 C2 C1 109.470 3.000
STS H22 C2 C1 109.470 3.000
STS C2 C1 H1 108.340 3.000
STS C2 C1 C3 109.470 3.000
STS C2 C1 C11 109.470 3.000
STS H1 C1 C3 108.340 3.000
STS H1 C1 C11 109.470 3.000
STS C3 C1 C11 109.470 3.000
STS C1 C3 H31 109.470 3.000
STS C1 C3 H32 109.470 3.000
STS C1 C3 C4 109.470 3.000
STS H31 C3 H32 107.900 3.000
STS H31 C3 C4 109.470 3.000
STS H32 C3 C4 109.470 3.000
STS C3 C4 C9 120.000 3.000
STS C3 C4 C5 120.000 3.000
STS C9 C4 C5 120.000 3.000
STS C4 C9 H9 120.000 3.000
STS C4 C9 C8 120.000 3.000
STS H9 C9 C8 120.000 3.000
STS C9 C8 H8 120.000 3.000
STS C9 C8 C7 120.000 3.000
STS H8 C8 C7 120.000 3.000
STS C8 C7 H7 120.000 3.000
STS C8 C7 C6 120.000 3.000
STS H7 C7 C6 120.000 3.000
STS C7 C6 H6 120.000 3.000
STS C7 C6 C5 120.000 3.000
STS H6 C6 C5 120.000 3.000
STS C6 C5 H5 120.000 3.000
STS C6 C5 C4 120.000 3.000
STS H5 C5 C4 120.000 3.000
STS C1 C11 N12 126.000 3.000
STS C1 C11 N13 126.000 3.000
STS N12 C11 N13 108.000 3.000
STS C11 N12 H12 126.000 3.000
STS C11 N12 C14 108.000 3.000
STS H12 N12 C14 126.000 3.000
STS N12 C14 C16 132.000 3.000
STS N12 C14 C15 108.000 3.000
STS C16 C14 C15 120.000 3.000
STS C14 C16 H16 120.000 3.000
STS C14 C16 C19 120.000 3.000
STS H16 C16 C19 120.000 3.000
STS C16 C19 H19 120.000 3.000
STS C16 C19 N18 120.000 3.000
STS H19 C19 N18 120.000 3.000
STS C19 N18 H18 120.000 3.000
STS C19 N18 C17 120.000 3.000
STS H18 N18 C17 120.000 3.000
STS N18 C17 H17 120.000 3.000
STS N18 C17 C15 120.000 3.000
STS H17 C17 C15 120.000 3.000
STS C17 C15 N13 132.000 3.000
STS C17 C15 C14 120.000 3.000
STS N13 C15 C14 108.000 3.000
STS C15 N13 C11 108.000 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
STS var_1 H10 S10 C2 C1 -179.981 20.000 1
STS var_2 S10 C2 C1 C11 -174.655 20.000 3
STS var_3 C2 C1 C3 C4 -174.914 20.000 3
STS var_4 C1 C3 C4 C9 -86.773 20.000 2
STS CONST_1 C3 C4 C5 C6 180.000 0.000 0
STS CONST_2 C3 C4 C9 C8 180.000 0.000 0
STS CONST_3 C4 C9 C8 C7 0.000 0.000 0
STS CONST_4 C9 C8 C7 C6 0.000 0.000 0
STS CONST_5 C8 C7 C6 C5 0.000 0.000 0
STS CONST_6 C7 C6 C5 C4 0.000 0.000 0
STS var_5 C2 C1 C11 N12 -34.992 20.000 1
STS CONST_7 C1 C11 N13 C15 180.000 0.000 0
STS CONST_8 C1 C11 N12 C14 180.000 0.000 0
STS CONST_9 C11 N12 C14 C16 180.000 0.000 0
STS CONST_10 N12 C14 C16 C19 180.000 0.000 0
STS CONST_11 C14 C16 C19 N18 0.000 0.000 0
STS CONST_12 C16 C19 N18 C17 0.000 0.000 0
STS CONST_13 C19 N18 C17 C15 0.000 0.000 0
STS CONST_14 N18 C17 C15 N13 180.000 0.000 0
STS CONST_15 C17 C15 C14 N12 180.000 0.000 0
STS CONST_16 C17 C15 N13 C11 180.000 0.000 0
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
STS chir_01 C1 C2 C11 C3 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
STS plan-1 C11 0.020
STS plan-1 C1 0.020
STS plan-1 N13 0.020
STS plan-1 N12 0.020
STS plan-1 C15 0.020
STS plan-1 C14 0.020
STS plan-1 C17 0.020
STS plan-1 C16 0.020
STS plan-1 C19 0.020
STS plan-1 N18 0.020
STS plan-1 H12 0.020
STS plan-1 H16 0.020
STS plan-1 H19 0.020
STS plan-1 H18 0.020
STS plan-1 H17 0.020
STS plan-2 C4 0.020
STS plan-2 C3 0.020
STS plan-2 C5 0.020
STS plan-2 C9 0.020
STS plan-2 C6 0.020
STS plan-2 C7 0.020
STS plan-2 C8 0.020
STS plan-2 H5 0.020
STS plan-2 H6 0.020
STS plan-2 H7 0.020
STS plan-2 H8 0.020
STS plan-2 H9 0.020
# ------------------------------------------------------
|
