# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:12:07 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: (3S)-3-({[3-({[2-({[5-(methylsulfonyl)thiophen-2-yl]carbonyl}amino)ethyl]disulfanyl}methyl)phenyl]sulfonyl}amino)-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 160  160  '(3S)-3-({[3-({[2-({[5-(methylsulfonyl)thiophen-2-yl]carbonyl}amino)ethyl]disulfanyl}methyl)phenyl]sulfonyl}amino)-4-oxopentanoic acid'  ligand  59  35  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_160
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 160  O35   O  O     0  -0.467   3.5482  -2.2321  -2.3723
 160  C18   C  C     0   0.558   3.8270  -1.8867  -1.2352
 160  C19   C  CR5   0  -0.306   4.9621  -0.9561  -1.0031
 160  S20   S  S2    0   0.339   5.1208   0.0215   0.4004
 160  C21   C  CR5   0  -0.437   6.5778   0.6854  -0.1972
 160  S24   S  S     0   1.215   7.4326   1.9053   0.7309
 160  O33   O  OS    0  -0.652   8.8569   1.7519   0.4646
 160  O34   O  OS    0  -0.663   6.9342   1.8101   2.0991
 160  C25   C  CH3   0  -0.784   6.8843   3.4432   0.0339
 160  C22   C  CR15  0  -0.126   6.9323   0.1857  -1.4164
 160  C23   C  CR15  0  -0.166   5.9903  -0.7550  -1.8839
 160  N17   N  NH1   0  -0.653   3.1650  -2.3057  -0.1460
 160  C16   C  CH2   0  -0.270   2.0041  -3.1651  -0.2247
 160  C15   C  CH2   0  -0.580   0.7409  -2.3747  -0.5346
 160  S14   S  S2    0  -0.027  -0.7464  -3.4173  -0.5602
 160  S13   S  S2    0  -0.018  -0.9850  -3.9060   1.4155
 160  C12   C  CH2   0  -0.675  -1.7995  -2.4153   2.1016
 160  C8    C  CR6   0   0.170  -3.1314  -2.1466   1.4855
 160  C9    C  CR16  0  -0.270  -4.2757  -2.7977   1.9393
 160  C10   C  CR16  0  -0.232  -5.5094  -2.5617   1.3522
 160  C11   C  CR16  0  -0.239  -5.6253  -1.6648   0.3012
 160  C7    C  CR16  0  -0.285  -3.2399  -1.2583   0.4213
 160  C6    C  CR6   0  -0.190  -4.4826  -1.0227  -0.1519
 160  S5    S  S     0   1.377  -4.6199   0.1950  -1.4308
 160  O27   O  OS    0  -0.640  -3.3141   0.3323  -2.0485
 160  O28   O  OS    0  -0.652  -5.7902  -0.1018  -2.2378
 160  N4    N  NC1   0  -0.707  -4.9582   1.6274  -0.6801
 160  C3    C  CH1   0  -0.239  -4.0402   2.1471   0.3162
 160  C2    C  C     0   0.408  -4.3823   1.6718   1.7299
 160  O26   O  O     0  -0.372  -5.4982   1.2968   1.9948
 160  C1    C  CH3   0  -0.769  -3.2666   1.7112   2.7282
 160  C29   C  CH2   0  -0.571  -4.0952   3.6732   0.2820
 160  C30   C  C     0   0.565  -3.5528   4.2176  -1.0159
 160  O31   O  OH1   0  -0.588  -4.1048   5.3813  -1.3276
 160  O32   O  O     0  -0.430  -2.6979   3.6834  -1.6730
 160  H251  H  HCH3  0   0.297   5.8073   3.5284   0.1574
 160  H252  H  HCH3  0   0.317   7.3877   4.2425   0.5775
 160  H253  H  HCH3  0   0.300   7.1515   3.4804  -1.0194
 160  H22   H  HCR5  0   0.303   7.8202   0.4818  -1.9562
 160  H23   H  HCR5  0   0.290   6.0736  -1.2759  -2.8261
 160  H17   H  HNH1  0   0.413   3.4965  -2.0653   0.7743
 160  H161  H  HCH2  0   0.266   1.9050  -3.6637   0.7383
 160  H162  H  HCH2  0   0.262   2.1591  -3.9341  -0.9812
 160  H151  H  HCH2  0   0.299   0.7883  -1.9387  -1.5346
 160  H152  H  HCH2  0   0.281   0.6027  -1.5580   0.1750
 160  H121  H  HCH2  0   0.295  -1.1230  -1.5670   1.9956
 160  H122  H  HCH2  0   0.319  -1.8872  -2.6325   3.1679
 160  H9    H  HCR6  0   0.271  -4.2008  -3.4986   2.7615
 160  H10   H  HCR6  0   0.276  -6.3878  -3.0769   1.7162
 160  H11   H  HCR6  0   0.285  -6.5906  -1.4780  -0.1493
 160  H7    H  HCR6  0   0.285  -2.3556  -0.7609   0.0445
 160  H4    H  HNC1  0   0.411  -5.9340   1.6839  -0.4027
 160  H3    H  HCH1  0   0.302  -3.0231   1.8338   0.0677
 160  H11A  H  HCH3  0   0.277  -3.6426   1.6700   3.7477
 160  H12   H  HCH3  0   0.272  -2.6238   0.8430   2.5607
 160  H13   H  HCH3  0   0.266  -2.6312   2.5881   2.6060
 160  H291  H  HCH2  0   0.294  -5.1163   4.0213   0.4483
 160  H292  H  HCH2  0   0.311  -3.4909   4.1001   1.0883
 160  H31   H  HOH1  0   0.484  -3.7028   5.7364  -2.1353

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
_chem_comp_bond.value_dist_neutron
 160  O35  C18   double    1.221  0.020  1.221
 160  C18  C19   single    1.486  0.020  1.486
 160  C18  N17   single    1.342  0.020  1.342
 160  C19  S20   aromatic  1.718  0.020  1.718
 160  C19  C23   aromatic  1.369  0.020  1.369
 160  S20  C21   aromatic  1.709  0.020  1.709
 160  C21  S24   single    1.755  0.020  1.755
 160  C21  C22   aromatic  1.364  0.020  1.364
 160  S24  O33   double    1.457  0.020  1.457
 160  S24  O34   double    1.459  0.020  1.459
 160  S24  C25   single    1.775  0.020  1.775
 160  C25  H251  single    0.970  0.020  1.090
 160  C25  H252  single    0.970  0.020  1.090
 160  C25  H253  single    0.970  0.020  1.090
 160  C22  C23   aromatic  1.411  0.020  1.411
 160  C22  H22   single    0.930  0.020  1.080
 160  C23  H23   single    0.930  0.020  1.080
 160  N17  C16   single    1.447  0.020  1.447
 160  N17  H17   single    0.860  0.020  1.020
 160  C16  C15   single    1.522  0.020  1.522
 160  C16  H161  single    0.970  0.020  1.090
 160  C16  H162  single    0.970  0.020  1.090
 160  C15  S14   single    1.817  0.020  1.817
 160  C15  H151  single    0.970  0.020  1.090
 160  C15  H152  single    0.970  0.020  1.090
 160  S14  S13   single    2.049  0.020  2.049
 160  S13  C12   single    1.832  0.020  1.832
 160  C12  C8    single    1.492  0.020  1.492
 160  C12  H121  single    0.970  0.020  1.090
 160  C12  H122  single    0.970  0.020  1.090
 160  C8   C9    aromatic  1.393  0.020  1.393
 160  C8   C7    aromatic  1.390  0.020  1.390
 160  C9   C10   aromatic  1.386  0.020  1.386
 160  C9   H9    single    0.930  0.020  1.080
 160  C10  C11   aromatic  1.387  0.020  1.387
 160  C10  H10   single    0.930  0.020  1.080
 160  C11  C6    aromatic  1.387  0.020  1.387
 160  C11  H11   single    0.930  0.020  1.080
 160  C7   C6    aromatic  1.389  0.020  1.389
 160  C7   H7    single    0.930  0.020  1.080
 160  C6   S5    single    1.771  0.020  1.771
 160  S5   O27   double    1.451  0.020  1.451
 160  S5   O28   double    1.452  0.020  1.452
 160  S5   N4    single    1.652  0.020  1.652
 160  N4   C3    single    1.451  0.020  1.451
 160  N4   H4    single    0.890  0.020  1.040
 160  C3   C2    single    1.530  0.020  1.530
 160  C3   C29   single    1.527  0.020  1.527
 160  C3   H3    single    0.970  0.020  1.090
 160  C2   O26   double    1.207  0.020  1.207
 160  C2   C1    single    1.498  0.020  1.498
 160  C1   H11A  single    0.970  0.020  1.090
 160  C1   H12   single    0.970  0.020  1.090
 160  C1   H13   single    0.970  0.020  1.090
 160  C29  C30   single    1.508  0.020  1.508
 160  C29  H291  single    0.970  0.020  1.090
 160  C29  H292  single    0.970  0.020  1.090
 160  C30  O31   single    1.325  0.020  1.325
 160  C30  O32   double    1.203  0.020  1.203
 160  O31  H31   single    0.850  0.020  0.980

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
 160  N17   C18  C19   116.46  3.000
 160  N17   C18  O35   123.72  3.000
 160  C19   C18  O35   119.82  3.000
 160  C23   C19  S20   111.89  3.000
 160  C23   C19  C18   124.42  3.000
 160  S20   C19  C18   123.68  3.000
 160  C21   S20  C19    90.81  3.000
 160  C22   C21  S24   126.90  3.000
 160  C22   C21  S20   113.06  3.000
 160  S24   C21  S20   120.02  3.000
 160  C25   S24  O34   108.61  3.000
 160  C25   S24  O33   108.74  3.000
 160  O34   S24  O33   119.89  3.000
 160  C25   S24  C21   104.13  3.000
 160  O34   S24  C21   106.51  3.000
 160  O33   S24  C21   107.84  3.000
 160  H253  C25  H252  110.16  3.000
 160  H253  C25  H251  110.53  3.000
 160  H252  C25  H251  110.08  3.000
 160  H253  C25  S24   109.51  3.000
 160  H252  C25  S24   107.27  3.000
 160  H251  C25  S24   109.22  3.000
 160  H22   C22  C23   124.46  3.000
 160  H22   C22  C21   124.03  3.000
 160  C23   C22  C21   111.51  3.000
 160  H23   C23  C22   124.00  3.000
 160  H23   C23  C19   123.27  3.000
 160  C22   C23  C19   112.72  3.000
 160  H17   N17  C16   117.11  3.000
 160  H17   N17  C18   120.32  3.000
 160  C16   N17  C18   122.50  3.000
 160  H162  C16  H161  107.68  3.000
 160  H162  C16  C15   110.07  3.000
 160  H161  C16  C15   110.02  3.000
 160  H162  C16  N17   110.05  3.000
 160  H161  C16  N17   107.27  3.000
 160  C15   C16  N17   111.63  3.000
 160  H152  C15  H151  107.60  3.000
 160  H152  C15  S14   109.58  3.000
 160  H151  C15  S14   104.58  3.000
 160  H152  C15  C16   111.19  3.000
 160  H151  C15  C16   110.97  3.000
 160  S14   C15  C16   112.60  3.000
 160  S13   S14  C15   102.63  3.000
 160  C12   S13  S14   102.64  3.000
 160  H122  C12  H121  107.43  3.000
 160  H122  C12  C8    111.56  3.000
 160  H121  C12  C8    111.94  3.000
 160  H122  C12  S13   103.87  3.000
 160  H121  C12  S13   108.72  3.000
 160  C8    C12  S13   112.88  3.000
 160  C7    C8   C9    118.94  3.000
 160  C7    C8   C12   120.05  3.000
 160  C9    C8   C12   120.99  3.000
 160  H9    C9   C10   119.55  3.000
 160  H9    C9   C8    119.55  3.000
 160  C10   C9   C8    120.91  3.000
 160  H10   C10  C11   119.70  3.000
 160  H10   C10  C9    119.94  3.000
 160  C11   C10  C9    120.36  3.000
 160  H11   C11  C6    121.29  3.000
 160  H11   C11  C10   120.13  3.000
 160  C6    C11  C10   118.57  3.000
 160  H7    C7   C6    120.63  3.000
 160  H7    C7   C8    119.76  3.000
 160  C6    C7   C8    119.61  3.000
 160  S5    C6   C7    118.95  3.000
 160  S5    C6   C11   119.37  3.000
 160  C7    C6   C11   121.60  3.000
 160  N4    S5   O28   105.35  3.000
 160  N4    S5   O27   107.20  3.000
 160  O28   S5   O27   120.53  3.000
 160  N4    S5   C6    106.49  3.000
 160  O28   S5   C6    108.85  3.000
 160  O27   S5   C6    107.62  3.000
 160  H4    N4   C3    113.59  3.000
 160  H4    N4   S5    111.65  3.000
 160  C3    N4   S5    119.54  3.000
 160  H3    C3   C29   108.35  3.000
 160  H3    C3   C2    109.21  3.000
 160  C29   C3   C2    108.84  3.000
 160  H3    C3   N4    109.27  3.000
 160  C29   C3   N4    108.64  3.000
 160  C2    C3   N4    112.44  3.000
 160  C1    C2   O26   123.42  3.000
 160  C1    C2   C3    116.18  3.000
 160  O26   C2   C3    120.40  3.000
 160  H13   C1   H12   106.20  3.000
 160  H13   C1   H11A  109.71  3.000
 160  H12   C1   H11A  108.47  3.000
 160  H13   C1   C2    112.38  3.000
 160  H12   C1   C2    108.36  3.000
 160  H11A  C1   C2    111.49  3.000
 160  H292  C29  H291  106.25  3.000
 160  H292  C29  C30   107.13  3.000
 160  H291  C29  C30   110.63  3.000
 160  H292  C29  C3    110.69  3.000
 160  H291  C29  C3    110.42  3.000
 160  C30   C29  C3    111.53  3.000
 160  O32   C30  O31   123.87  3.000
 160  O32   C30  C29   124.41  3.000
 160  O31   C30  C29   111.69  3.000
 160  H31   O31  C30   110.17  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
 160  CONST_01  C22   C21  S20  C19     0.00   0.0  0
 160  CONST_02  C21   C22  C23  C19     0.00   0.0  0
 160  CONST_03  C22   C23  C19  S20     0.00   0.0  0
 160  CONST_04  C23   C22  C21  S20     0.00   0.0  0
 160  CONST_05  C23   C19  S20  C21     0.00   0.0  0
 160  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 160  CONST_07  C11   C6   C7   C8      0.00   0.0  0
 160  CONST_08  C6    C7   C8   C9      0.00   0.0  0
 160  CONST_09  C6    C11  C10  C9      0.00   0.0  0
 160  CONST_10  C7    C8   C9   C10     0.00   0.0  0
 160  CONST_11  C7    C6   C11  C10     0.00   0.0  0
 160  CONST_12  C21   S20  C19  C18   180.00   0.0  0
 160  CONST_13  C22   C23  C19  C18   180.00   0.0  0
 160  CONST_14  S24   C21  S20  C19   180.00   0.0  0
 160  CONST_15  C23   C22  C21  S24   180.00   0.0  0
 160  CONST_16  C10   C9   C8   C12   180.00   0.0  0
 160  CONST_17  C6    C7   C8   C12   180.00   0.0  0
 160  CONST_18  S5    C6   C7   C8    180.00   0.0  0
 160  CONST_19  S5    C6   C11  C10   180.00   0.0  0
 160  CONST_20  H22   C22  C23  C19   180.00   0.0  0
 160  CONST_21  H23   C23  C19  S20   180.00   0.0  0
 160  CONST_22  H10   C10  C9   C8    180.00   0.0  0
 160  CONST_23  H7    C7   C8   C9    180.00   0.0  0
 160  CONST_24  H11   C11  C10  C9    180.00   0.0  0
 160  CONST_25  H9    C9   C10  C11   180.00   0.0  0
 160  CONST_26  C16   N17  C18  C19   180.00   0.0  0
 160  CONST_27  H17   N17  C18  C19     0.00   0.0  0
 160  CONST_28  C16   N17  C18  O35     0.00   0.0  0
 160  CONST_29  H31   O31  C30  C29   180.00   0.0  0
 160  Var_01    S20   C19  C18  O35   157.61  30.0  2
 160  Var_02    O33   S24  C21  S20   148.55  30.0  2
 160  Var_03    C9    C8   C12  S13    83.22  30.0  2
 160  Var_04    O27   S5   C6   C11  -159.09  30.0  2
 160  Var_05    C8    C12  S13  S14    61.99  30.0  3
 160  Var_06    C3    N4   S5   C6     58.30  30.0  3
 160  Var_07    H251  C25  S24  C21    60.69  30.0  3
 160  Var_08    C15   C16  N17  C18   -81.49  30.0  3
 160  Var_09    S14   C15  C16  N17  -177.23  30.0  3
 160  Var_10    O31   C30  C29  C3    151.84  30.0  3
 160  Var_11    H11A  C1   C2   C3    161.88  30.0  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
 160  chir_01  C3  N4  C2  C29  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
 160  plan-1  C18  0.020
 160  plan-1  C19  0.020
 160  plan-1  S20  0.020
 160  plan-1  C21  0.020
 160  plan-1  S24  0.020
 160  plan-1  C22  0.020
 160  plan-1  C23  0.020
 160  plan-1  H22  0.020
 160  plan-1  H23  0.020
 160  plan-2  C12  0.020
 160  plan-2  C8   0.020
 160  plan-2  C9   0.020
 160  plan-2  C10  0.020
 160  plan-2  C11  0.020
 160  plan-2  C7   0.020
 160  plan-2  C6   0.020
 160  plan-2  S5   0.020
 160  plan-2  H9   0.020
 160  plan-2  H10  0.020
 160  plan-2  H11  0.020
 160  plan-2  H7   0.020
 160  plan-3  O35  0.020
 160  plan-3  C18  0.020
 160  plan-3  C19  0.020
 160  plan-3  N17  0.020
 160  plan-3  C16  0.020
 160  plan-3  H17  0.020
 160  plan-4  C3   0.020
 160  plan-4  C2   0.020
 160  plan-4  O26  0.020
 160  plan-4  C1   0.020
 160  plan-5  C29  0.020
 160  plan-5  C30  0.020
 160  plan-5  O31  0.020
 160  plan-5  O32  0.020
 160  plan-5  H31  0.020

