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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
H18 H18 '6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PR' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H18
#
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
H18 OS O O 0.000 0.000 0.000 0.000
H18 S4 S S3 0.000 -0.828 0.025 -1.154
H18 CA C CH1 0.000 -0.935 -1.642 -1.857
H18 HA H H 0.000 -1.775 -1.688 -2.564
H18 CF C CH2 0.000 0.367 -1.974 -2.589
H18 HF1 H H 0.000 1.200 -1.927 -1.885
H18 HF2 H H 0.000 0.527 -1.250 -3.390
H18 CE C CH2 0.000 0.276 -3.381 -3.180
H18 HE1 H H 0.000 1.205 -3.616 -3.704
H18 HE2 H H 0.000 -0.558 -3.426 -3.884
H18 CD C CH2 0.000 0.052 -4.395 -2.056
H18 HD1 H H 0.000 0.887 -4.350 -1.354
H18 HD2 H H 0.000 -0.013 -5.399 -2.479
H18 CC C CH2 0.000 -1.251 -4.064 -1.324
H18 HC1 H H 0.000 -1.411 -4.788 -0.523
H18 HC2 H H 0.000 -2.085 -4.110 -2.028
H18 CB C CH2 0.000 -1.160 -2.656 -0.731
H18 HB2 H H 0.000 -0.326 -2.611 -0.028
H18 HB1 H H 0.000 -2.089 -2.421 -0.208
H18 C4 C CR6 0.000 -2.411 0.140 -0.393
H18 C5 C CR6 0.000 -2.607 -0.306 0.872
H18 C11 C CH2 0.000 -1.460 -0.910 1.640
H18 H111 H H 0.000 -0.742 -1.344 0.940
H18 H112 H H 0.000 -1.837 -1.690 2.303
H18 C12 C CH2 0.000 -0.773 0.178 2.468
H18 H121 H H 0.000 -1.492 0.611 3.166
H18 H122 H H 0.000 -0.397 0.958 1.803
H18 C13 C CH3 0.000 0.393 -0.435 3.248
H18 H133 H H 0.000 0.030 -1.192 3.895
H18 H132 H H 0.000 1.092 -0.857 2.571
H18 H131 H H 0.000 0.872 0.317 3.822
H18 C6 C CR6 0.000 -3.881 -0.213 1.470
H18 O2 O O 0.000 -4.036 -0.621 2.608
H18 C3 C CR66 0.000 -3.547 0.721 -1.112
H18 C7 C CR16 0.000 -3.408 1.198 -2.420
H18 H7 H H 0.000 -2.449 1.143 -2.919
H18 C8 C CR6 0.000 -4.487 1.734 -3.065
H18 CL CL CL 0.000 -4.313 2.326 -4.686
H18 C9 C CR16 0.000 -5.721 1.808 -2.433
H18 H9 H H 0.000 -6.567 2.235 -2.957
H18 C10 C CR16 0.000 -5.881 1.345 -1.146
H18 H10 H H 0.000 -6.848 1.408 -0.661
H18 C2 C CR66 0.000 -4.796 0.795 -0.469
H18 N1 N NR16 0.000 -4.928 0.323 0.819
H18 HN1 H H 0.000 -5.851 0.383 1.295
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
H18 OS n/a S4 START
H18 S4 OS C4 .
H18 CA S4 CF .
H18 HA CA . .
H18 CF CA CE .
H18 HF1 CF . .
H18 HF2 CF . .
H18 CE CF CD .
H18 HE1 CE . .
H18 HE2 CE . .
H18 CD CE CC .
H18 HD1 CD . .
H18 HD2 CD . .
H18 CC CD CB .
H18 HC1 CC . .
H18 HC2 CC . .
H18 CB CC HB1 .
H18 HB2 CB . .
H18 HB1 CB . .
H18 C4 S4 C3 .
H18 C5 C4 C6 .
H18 C11 C5 C12 .
H18 H111 C11 . .
H18 H112 C11 . .
H18 C12 C11 C13 .
H18 H121 C12 . .
H18 H122 C12 . .
H18 C13 C12 H131 .
H18 H133 C13 . .
H18 H132 C13 . .
H18 H131 C13 . .
H18 C6 C5 O2 .
H18 O2 C6 . .
H18 C3 C4 C7 .
H18 C7 C3 C8 .
H18 H7 C7 . .
H18 C8 C7 C9 .
H18 CL C8 . .
H18 C9 C8 C10 .
H18 H9 C9 . .
H18 C10 C9 C2 .
H18 H10 C10 . .
H18 C2 C10 N1 .
H18 N1 C2 HN1 .
H18 HN1 N1 . END
H18 CA CB . ADD
H18 N1 C6 . ADD
H18 C2 C3 . 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
H18 CA CB single 1.524 0.020
H18 CF CA single 1.524 0.020
H18 CA S4 single 1.710 0.020
H18 HA CA single 1.099 0.020
H18 CB CC single 1.524 0.020
H18 HB1 CB single 1.092 0.020
H18 HB2 CB single 1.092 0.020
H18 CC CD single 1.524 0.020
H18 HC1 CC single 1.092 0.020
H18 HC2 CC single 1.092 0.020
H18 CD CE single 1.524 0.020
H18 HD1 CD single 1.092 0.020
H18 HD2 CD single 1.092 0.020
H18 CE CF single 1.524 0.020
H18 HE1 CE single 1.092 0.020
H18 HE2 CE single 1.092 0.020
H18 HF1 CF single 1.092 0.020
H18 HF2 CF single 1.092 0.020
H18 N1 C6 single 1.337 0.020
H18 N1 C2 single 1.337 0.020
H18 HN1 N1 single 1.040 0.020
H18 O2 C6 double 1.250 0.020
H18 C6 C5 single 1.487 0.020
H18 C5 C4 double 1.487 0.020
H18 C11 C5 single 1.511 0.020
H18 C4 S4 single 1.640 0.020
H18 C3 C4 single 1.490 0.020
H18 S4 OS double 1.480 0.020
H18 C2 C3 single 1.490 0.020
H18 C2 C10 double 1.390 0.020
H18 C7 C3 double 1.390 0.020
H18 C8 C7 single 1.390 0.020
H18 H7 C7 single 1.083 0.020
H18 C9 C8 double 1.390 0.020
H18 CL C8 single 1.795 0.020
H18 C10 C9 single 1.390 0.020
H18 H9 C9 single 1.083 0.020
H18 H10 C10 single 1.083 0.020
H18 C12 C11 single 1.524 0.020
H18 H111 C11 single 1.092 0.020
H18 H112 C11 single 1.092 0.020
H18 C13 C12 single 1.513 0.020
H18 H121 C12 single 1.092 0.020
H18 H122 C12 single 1.092 0.020
H18 H131 C13 single 1.059 0.020
H18 H132 C13 single 1.059 0.020
H18 H133 C13 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
H18 OS S4 CA 109.459 3.000
H18 OS S4 C4 100.057 3.000
H18 CA S4 C4 100.043 3.000
H18 S4 CA HA 109.500 3.000
H18 S4 CA CF 109.500 3.000
H18 S4 CA CB 109.500 3.000
H18 HA CA CF 108.340 3.000
H18 HA CA CB 108.340 3.000
H18 CF CA CB 109.470 3.000
H18 CA CF HF1 109.470 3.000
H18 CA CF HF2 109.470 3.000
H18 CA CF CE 111.000 3.000
H18 HF1 CF HF2 107.900 3.000
H18 HF1 CF CE 109.470 3.000
H18 HF2 CF CE 109.470 3.000
H18 CF CE HE1 109.470 3.000
H18 CF CE HE2 109.470 3.000
H18 CF CE CD 111.000 3.000
H18 HE1 CE HE2 107.900 3.000
H18 HE1 CE CD 109.470 3.000
H18 HE2 CE CD 109.470 3.000
H18 CE CD HD1 109.470 3.000
H18 CE CD HD2 109.470 3.000
H18 CE CD CC 111.000 3.000
H18 HD1 CD HD2 107.900 3.000
H18 HD1 CD CC 109.470 3.000
H18 HD2 CD CC 109.470 3.000
H18 CD CC HC1 109.470 3.000
H18 CD CC HC2 109.470 3.000
H18 CD CC CB 111.000 3.000
H18 HC1 CC HC2 107.900 3.000
H18 HC1 CC CB 109.470 3.000
H18 HC2 CC CB 109.470 3.000
H18 CC CB HB2 109.470 3.000
H18 CC CB HB1 109.470 3.000
H18 CC CB CA 111.000 3.000
H18 HB2 CB HB1 107.900 3.000
H18 HB2 CB CA 109.470 3.000
H18 HB1 CB CA 109.470 3.000
H18 S4 C4 C5 120.000 3.000
H18 S4 C4 C3 120.000 3.000
H18 C5 C4 C3 120.000 3.000
H18 C4 C5 C11 120.000 3.000
H18 C4 C5 C6 120.000 3.000
H18 C11 C5 C6 120.000 3.000
H18 C5 C11 H111 109.470 3.000
H18 C5 C11 H112 109.470 3.000
H18 C5 C11 C12 109.470 3.000
H18 H111 C11 H112 107.900 3.000
H18 H111 C11 C12 109.470 3.000
H18 H112 C11 C12 109.470 3.000
H18 C11 C12 H121 109.470 3.000
H18 C11 C12 H122 109.470 3.000
H18 C11 C12 C13 111.000 3.000
H18 H121 C12 H122 107.900 3.000
H18 H121 C12 C13 109.470 3.000
H18 H122 C12 C13 109.470 3.000
H18 C12 C13 H133 109.470 3.000
H18 C12 C13 H132 109.470 3.000
H18 C12 C13 H131 109.470 3.000
H18 H133 C13 H132 109.470 3.000
H18 H133 C13 H131 109.470 3.000
H18 H132 C13 H131 109.470 3.000
H18 C5 C6 O2 120.000 3.000
H18 C5 C6 N1 120.000 3.000
H18 O2 C6 N1 120.000 3.000
H18 C4 C3 C7 120.000 3.000
H18 C4 C3 C2 120.000 3.000
H18 C7 C3 C2 120.000 3.000
H18 C3 C7 H7 120.000 3.000
H18 C3 C7 C8 120.000 3.000
H18 H7 C7 C8 120.000 3.000
H18 C7 C8 CL 120.000 3.000
H18 C7 C8 C9 120.000 3.000
H18 CL C8 C9 120.000 3.000
H18 C8 C9 H9 120.000 3.000
H18 C8 C9 C10 120.000 3.000
H18 H9 C9 C10 120.000 3.000
H18 C9 C10 H10 120.000 3.000
H18 C9 C10 C2 120.000 3.000
H18 H10 C10 C2 120.000 3.000
H18 C10 C2 N1 120.000 3.000
H18 C10 C2 C3 120.000 3.000
H18 N1 C2 C3 120.000 3.000
H18 C2 N1 HN1 120.000 3.000
H18 C2 N1 C6 120.000 3.000
H18 HN1 N1 C6 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
H18 var_1 OS S4 CA CF -75.475 20.000 1
H18 var_2 S4 CA CB CC 180.000 20.000 3
H18 var_3 S4 CA CF CE 180.000 20.000 3
H18 var_4 CA CF CE CD -60.000 20.000 3
H18 var_5 CF CE CD CC 60.000 20.000 3
H18 var_6 CE CD CC CB -60.000 20.000 3
H18 var_7 CD CC CB CA 60.000 20.000 3
H18 var_8 OS S4 C4 C3 155.327 20.000 1
H18 CONST_1 S4 C4 C5 C6 180.000 0.000 0
H18 var_9 C4 C5 C11 C12 92.855 20.000 2
H18 var_10 C5 C11 C12 C13 -179.987 20.000 3
H18 var_11 C11 C12 C13 H131 179.963 20.000 3
H18 CONST_2 C4 C5 C6 O2 180.000 0.000 0
H18 CONST_3 S4 C4 C3 C7 0.000 0.000 0
H18 CONST_4 C4 C3 C7 C8 180.000 0.000 0
H18 CONST_5 C3 C7 C8 C9 0.000 0.000 0
H18 CONST_6 C7 C8 C9 C10 0.000 0.000 0
H18 CONST_7 C8 C9 C10 C2 0.000 0.000 0
H18 CONST_8 C9 C10 C2 N1 180.000 0.000 0
H18 CONST_9 C10 C2 C3 C4 180.000 0.000 0
H18 CONST_10 C10 C2 N1 C6 180.000 0.000 0
H18 CONST_11 C2 N1 C6 C5 0.000 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
H18 chir_01 CA CB CF S4 positiv
H18 chir_02 S4 CA C4 OS 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
H18 plan-1 N1 0.020
H18 plan-1 C6 0.020
H18 plan-1 C2 0.020
H18 plan-1 HN1 0.020
H18 plan-1 C5 0.020
H18 plan-1 C4 0.020
H18 plan-1 O2 0.020
H18 plan-1 C11 0.020
H18 plan-1 S4 0.020
H18 plan-1 C3 0.020
H18 plan-1 C10 0.020
H18 plan-1 C7 0.020
H18 plan-1 C8 0.020
H18 plan-1 C9 0.020
H18 plan-1 H7 0.020
H18 plan-1 CL 0.020
H18 plan-1 H9 0.020
H18 plan-1 H10 0.020
# ------------------------------------------------------
|
