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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
L2S L2S '1-{[(4-methylphenyl)sulfanyl]acetyl}' non-polymer 36 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L2S
#
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
L2S O1 O O 0.000 0.000 0.000 0.000
L2S C6 C C 0.000 -1.142 0.371 0.170
L2S N1 N N 0.000 -1.408 1.683 0.321
L2S C3 C CH2 0.000 -0.325 2.676 0.285
L2S H13 H H 0.000 0.614 2.190 0.012
L2S H23 H H 0.000 -0.219 3.144 1.266
L2S C2 C CH2 0.000 -0.671 3.744 -0.758
L2S H22 H H 0.000 -0.684 3.293 -1.752
L2S H12 H H 0.000 0.078 4.538 -0.729
L2S C4 C CH2 0.000 -2.787 2.149 0.527
L2S H14 H H 0.000 -2.889 2.572 1.529
L2S H24 H H 0.000 -3.480 1.313 0.414
L2S C5 C CH2 0.000 -3.105 3.223 -0.518
L2S H15 H H 0.000 -4.092 3.646 -0.318
L2S H25 H H 0.000 -3.096 2.777 -1.514
L2S C1 C CH2 0.000 -2.050 4.330 -0.443
L2S H21 H H 0.000 -2.044 4.759 0.561
L2S H11 H H 0.000 -2.290 5.110 -1.170
L2S C7 C CH2 0.000 -2.263 -0.635 0.210
L2S H17 H H 0.000 -2.977 -0.416 -0.586
L2S H27 H H 0.000 -2.768 -0.578 1.177
L2S S1 S S2 0.000 -1.588 -2.303 -0.024
L2S C8 C CR6 0.000 -3.021 -3.325 0.052
L2S C13 C CR16 0.000 -4.272 -2.755 0.259
L2S H113 H H 0.000 -4.367 -1.683 0.378
L2S C12 C CR16 0.000 -5.394 -3.559 0.311
L2S H112 H H 0.000 -6.371 -3.115 0.461
L2S C11 C CR6 0.000 -5.272 -4.929 0.171
L2S C14 C CH3 0.000 -6.498 -5.803 0.236
L2S H314 H H 0.000 -7.337 -5.263 -0.120
L2S H214 H H 0.000 -6.352 -6.663 -0.366
L2S H114 H H 0.000 -6.669 -6.099 1.238
L2S C10 C CR16 0.000 -4.028 -5.499 -0.028
L2S H10 H H 0.000 -3.936 -6.573 -0.137
L2S C9 C CR16 0.000 -2.903 -4.702 -0.088
L2S H9 H H 0.000 -1.929 -5.149 -0.245
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
L2S O1 n/a C6 START
L2S C6 O1 C7 .
L2S N1 C6 C4 .
L2S C3 N1 C2 .
L2S H13 C3 . .
L2S H23 C3 . .
L2S C2 C3 H12 .
L2S H22 C2 . .
L2S H12 C2 . .
L2S C4 N1 C5 .
L2S H14 C4 . .
L2S H24 C4 . .
L2S C5 C4 C1 .
L2S H15 C5 . .
L2S H25 C5 . .
L2S C1 C5 H11 .
L2S H21 C1 . .
L2S H11 C1 . .
L2S C7 C6 S1 .
L2S H17 C7 . .
L2S H27 C7 . .
L2S S1 C7 C8 .
L2S C8 S1 C13 .
L2S C13 C8 C12 .
L2S H113 C13 . .
L2S C12 C13 C11 .
L2S H112 C12 . .
L2S C11 C12 C10 .
L2S C14 C11 H114 .
L2S H314 C14 . .
L2S H214 C14 . .
L2S H114 C14 . .
L2S C10 C11 C9 .
L2S H10 C10 . .
L2S C9 C10 H9 .
L2S H9 C9 . END
L2S C1 C2 . ADD
L2S C8 C9 . 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
L2S C1 C2 single 1.524 0.020
L2S C1 C5 single 1.524 0.020
L2S H11 C1 single 1.092 0.020
L2S H21 C1 single 1.092 0.020
L2S C3 N1 single 1.455 0.020
L2S C4 N1 single 1.455 0.020
L2S N1 C6 single 1.330 0.020
L2S C6 O1 double 1.220 0.020
L2S S1 C7 single 1.762 0.020
L2S C8 S1 single 1.695 0.020
L2S C2 C3 single 1.524 0.020
L2S H12 C2 single 1.092 0.020
L2S H22 C2 single 1.092 0.020
L2S H13 C3 single 1.092 0.020
L2S H23 C3 single 1.092 0.020
L2S C5 C4 single 1.524 0.020
L2S H14 C4 single 1.092 0.020
L2S H24 C4 single 1.092 0.020
L2S H15 C5 single 1.092 0.020
L2S H25 C5 single 1.092 0.020
L2S C7 C6 single 1.510 0.020
L2S H17 C7 single 1.092 0.020
L2S H27 C7 single 1.092 0.020
L2S C8 C9 double 1.390 0.020
L2S C13 C8 single 1.390 0.020
L2S C9 C10 single 1.390 0.020
L2S H9 C9 single 1.083 0.020
L2S C10 C11 double 1.390 0.020
L2S H10 C10 single 1.083 0.020
L2S C11 C12 single 1.390 0.020
L2S C14 C11 single 1.506 0.020
L2S C12 C13 double 1.390 0.020
L2S H112 C12 single 1.083 0.020
L2S H113 C13 single 1.083 0.020
L2S H114 C14 single 1.059 0.020
L2S H214 C14 single 1.059 0.020
L2S H314 C14 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
L2S O1 C6 N1 123.000 3.000
L2S O1 C6 C7 120.500 3.000
L2S N1 C6 C7 116.500 3.000
L2S C6 N1 C3 127.000 3.000
L2S C6 N1 C4 127.000 3.000
L2S C3 N1 C4 120.000 3.000
L2S N1 C3 H13 109.470 3.000
L2S N1 C3 H23 109.470 3.000
L2S N1 C3 C2 105.000 3.000
L2S H13 C3 H23 107.900 3.000
L2S H13 C3 C2 109.470 3.000
L2S H23 C3 C2 109.470 3.000
L2S C3 C2 H22 109.470 3.000
L2S C3 C2 H12 109.470 3.000
L2S C3 C2 C1 111.000 3.000
L2S H22 C2 H12 107.900 3.000
L2S H22 C2 C1 109.470 3.000
L2S H12 C2 C1 109.470 3.000
L2S N1 C4 H14 109.470 3.000
L2S N1 C4 H24 109.470 3.000
L2S N1 C4 C5 105.000 3.000
L2S H14 C4 H24 107.900 3.000
L2S H14 C4 C5 109.470 3.000
L2S H24 C4 C5 109.470 3.000
L2S C4 C5 H15 109.470 3.000
L2S C4 C5 H25 109.470 3.000
L2S C4 C5 C1 111.000 3.000
L2S H15 C5 H25 107.900 3.000
L2S H15 C5 C1 109.470 3.000
L2S H25 C5 C1 109.470 3.000
L2S C5 C1 H21 109.470 3.000
L2S C5 C1 H11 109.470 3.000
L2S C5 C1 C2 111.000 3.000
L2S H21 C1 H11 107.900 3.000
L2S H21 C1 C2 109.470 3.000
L2S H11 C1 C2 109.470 3.000
L2S C6 C7 H17 109.470 3.000
L2S C6 C7 H27 109.470 3.000
L2S C6 C7 S1 109.500 3.000
L2S H17 C7 H27 107.900 3.000
L2S H17 C7 S1 109.500 3.000
L2S H27 C7 S1 109.500 3.000
L2S C7 S1 C8 103.002 3.000
L2S S1 C8 C13 120.000 3.000
L2S S1 C8 C9 120.000 3.000
L2S C13 C8 C9 120.000 3.000
L2S C8 C13 H113 120.000 3.000
L2S C8 C13 C12 120.000 3.000
L2S H113 C13 C12 120.000 3.000
L2S C13 C12 H112 120.000 3.000
L2S C13 C12 C11 120.000 3.000
L2S H112 C12 C11 120.000 3.000
L2S C12 C11 C14 120.000 3.000
L2S C12 C11 C10 120.000 3.000
L2S C14 C11 C10 120.000 3.000
L2S C11 C14 H314 109.470 3.000
L2S C11 C14 H214 109.470 3.000
L2S C11 C14 H114 109.470 3.000
L2S H314 C14 H214 109.470 3.000
L2S H314 C14 H114 109.470 3.000
L2S H214 C14 H114 109.470 3.000
L2S C11 C10 H10 120.000 3.000
L2S C11 C10 C9 120.000 3.000
L2S H10 C10 C9 120.000 3.000
L2S C10 C9 H9 120.000 3.000
L2S C10 C9 C8 120.000 3.000
L2S H9 C9 C8 120.000 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
L2S CONST_1 O1 C6 N1 C4 180.000 0.000 0
L2S var_1 C6 N1 C3 C2 120.000 20.000 1
L2S var_2 N1 C3 C2 C1 60.000 20.000 3
L2S var_3 C6 N1 C4 C5 -120.000 20.000 1
L2S var_4 N1 C4 C5 C1 -60.000 20.000 3
L2S var_5 C4 C5 C1 C2 60.000 20.000 3
L2S var_6 C5 C1 C2 C3 -60.000 20.000 3
L2S var_7 O1 C6 C7 S1 -0.018 20.000 3
L2S var_8 C6 C7 S1 C8 -179.999 20.000 1
L2S var_9 C7 S1 C8 C13 -0.224 20.000 1
L2S CONST_2 S1 C8 C9 C10 180.000 0.000 0
L2S CONST_3 S1 C8 C13 C12 180.000 0.000 0
L2S CONST_4 C8 C13 C12 C11 0.000 0.000 0
L2S CONST_5 C13 C12 C11 C10 0.000 0.000 0
L2S var_10 C12 C11 C14 H114 -90.035 20.000 1
L2S CONST_6 C12 C11 C10 C9 0.000 0.000 0
L2S CONST_7 C11 C10 C9 C8 0.000 0.000 0
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
L2S plan-1 N1 0.020
L2S plan-1 C3 0.020
L2S plan-1 C4 0.020
L2S plan-1 C6 0.020
L2S plan-2 C6 0.020
L2S plan-2 N1 0.020
L2S plan-2 O1 0.020
L2S plan-2 C7 0.020
L2S plan-3 C8 0.020
L2S plan-3 S1 0.020
L2S plan-3 C9 0.020
L2S plan-3 C13 0.020
L2S plan-3 C10 0.020
L2S plan-3 C11 0.020
L2S plan-3 C12 0.020
L2S plan-3 H9 0.020
L2S plan-3 H10 0.020
L2S plan-3 C14 0.020
L2S plan-3 H112 0.020
L2S plan-3 H113 0.020
# ------------------------------------------------------
|
