# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 15:29:35 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
#
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
 LIW  LIW  4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide  ligand  93  52  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LIW
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
 LIW  C     C  CR16   0  -0.338   3.7690  -3.0299   3.6884
 LIW  C1    C  CR6    0   0.386   3.4859  -1.9178   2.8686
 LIW  C2    C  CR16   0  -0.336   3.0110  -0.7584   3.5198
 LIW  C3    C  CR16   0  -0.240   2.8091  -0.7332   4.8813
 LIW  C4    C  CR6    0  -0.070   3.0758  -1.8445   5.6838
 LIW  C5    C  CR16   0  -0.264   3.5688  -2.9864   5.0515
 LIW  N     N  NT     0  -0.507   3.6359  -1.9684   1.5062
 LIW  C6    C  C      0   0.578   2.7250  -1.7792   7.1104
 LIW  N1    N  NC1    0  -0.848   3.1780  -2.8135   7.9086
 LIW  S     S  S      0   1.399   2.5062  -3.1464   9.4085
 LIW  C7    C  CR6    0  -0.246   0.8082  -3.3324   9.0204
 LIW  C8    C  CH2    0  -0.308   2.9480  -0.9564   0.7137
 LIW  C9    C  CH2    0  -0.296   3.2566  -1.0437  -0.7649
 LIW  N2    N  NT     0  -0.404   3.0839  -2.3943  -1.2503
 LIW  C10   C  CH2    0  -0.298   4.0685  -3.2212  -0.5921
 LIW  C11   C  CH2    0  -0.308   3.8027  -3.2814   0.8979
 LIW  C12   C  CH2    0  -0.372   3.1654  -2.4724  -2.6996
 LIW  O     O  O      0  -0.434   2.0416  -0.8968   7.5903
 LIW  O1    O  OS     0  -0.644   3.0729  -4.4361   9.7584
 LIW  O2    O  OS     0  -0.622   2.6779  -2.0190  10.2987
 LIW  C13   C  CR16   0  -0.270  -0.1079  -2.3940   9.4171
 LIW  C14   C  CR6    0   0.194  -1.4395  -2.5057   9.0242
 LIW  C15   C  CR6    0   0.423  -1.8784  -3.5516   8.1539
 LIW  C16   C  CR16   0  -0.344  -0.8934  -4.5229   7.8297
 LIW  C17   C  CR16   0  -0.196   0.4029  -4.4228   8.2419
 LIW  N3    N  N      1   0.352  -2.3220  -1.4757   9.5010
 LIW  O3    O  O     -1  -0.381  -1.8649  -0.5807  10.1733
 LIW  O4    O  O      0  -0.413  -3.5065  -1.5371   9.2197
 LIW  N4    N  NH1    0  -0.682  -3.1211  -3.6300   7.6608
 LIW  C18   C  CT     0   0.067  -3.6120  -4.3718   6.4858
 LIW  C19   C  CH3    0  -0.687  -5.0211  -3.8296   6.2415
 LIW  C20   C  CH2    0  -0.579  -2.7022  -4.0057   5.2990
 LIW  S1    S  S2     0   0.057  -3.2390  -4.7826   3.7532
 LIW  C21   C  CR6    0  -0.097  -1.9839  -4.2613   2.6283
 LIW  C22   C  CR16   0  -0.251  -0.9434  -3.3999   2.9660
 LIW  C23   C  CR16   0  -0.232   0.0034  -3.0478   2.0133
 LIW  C24   C  CR16   0  -0.286  -0.0716  -3.5329   0.7174
 LIW  C25   C  CR16   0  -0.245  -1.1159  -4.3871   0.3791
 LIW  C26   C  CR16   0  -0.266  -2.0633  -4.7522   1.3221
 LIW  C27   C  CH3    0  -0.645  -3.7059  -5.8769   6.7426
 LIW  C28   C  CR16   0  -0.284   0.6966  -0.2013  -4.5384
 LIW  C29   C  CR16   0  -0.255  -0.4949  -0.8610  -4.2914
 LIW  C30   C  CR16   0  -0.255  -0.4848  -2.0453  -3.5642
 LIW  C31   C  CR16   0  -0.270   0.7159  -2.5418  -3.0878
 LIW  C32   C  CR6    0   0.081   1.9248  -1.8882  -3.3279
 LIW  C33   C  CR6    0   0.028   1.9152  -0.7035  -4.0714
 LIW  C34   C  CR16   0  -0.287   3.2993   1.3599  -3.8794
 LIW  C35   C  CR16   0  -0.243   4.4366   2.1006  -4.1725
 LIW  C36   C  CR16   0  -0.263   5.4378   1.5570  -4.9660
 LIW  C37   C  CR16   0  -0.245   5.2943   0.2688  -5.4658
 LIW  C38   C  CR16   0  -0.294   4.1582  -0.4709  -5.1697
 LIW  C39   C  CR6    0   0.036   3.1489   0.0641  -4.3699
 LIW  H     H  HCR6   0   0.276   4.1239  -3.9587   3.2704
 LIW  H2    H  HCR6   0   0.274   2.7741   0.1352   2.9630
 LIW  H3    H  HCR6   0   0.263   2.4221   0.1731   5.3277
 LIW  H5    H  HCR6   0   0.250   3.7772  -3.8945   5.6029
 LIW  HN1   H  HNC1   0   0.446   3.8121  -3.5201   7.5585
 LIW  H81   H  HCH2   0   0.260   3.2499   0.0360   1.0465
 LIW  H82   H  HCH2   0   0.228   1.8618  -1.0265   0.8523
 LIW  H91   H  HCH2   0   0.256   2.5739  -0.3644  -1.2790
 LIW  H92   H  HCH2   0   0.206   4.2788  -0.6781  -0.9623
 LIW  H101  H  HCH2   0   0.205   5.0943  -2.8601  -0.7780
 LIW  H102  H  HCH2   0   0.254   4.0122  -4.2419  -0.9743
 LIW  H111  H  HCH2   0   0.230   2.9173  -3.9044   1.0775
 LIW  H112  H  HCH2   0   0.257   4.6543  -3.7872   1.3529
 LIW  H121  H  HCH2   0   0.257   3.2374  -3.5282  -2.9748
 LIW  H122  H  HCH2   0   0.229   4.0751  -1.9889  -3.0790
 LIW  H13   H  HCR6   0   0.317   0.1977  -1.5573  10.0273
 LIW  H16   H  HCR6   0   0.297  -1.1695  -5.3854   7.2476
 LIW  H17   H  HCR6   0   0.303   1.1026  -5.1962   7.9536
 LIW  HN4   H  HNH1   0   0.422  -3.7470  -2.9128   7.9947
 LIW  H191  H  HCH3   0   0.259  -5.4949  -4.3407   5.4050
 LIW  H192  H  HCH3   0   0.258  -5.6493  -3.9833   7.1199
 LIW  H193  H  HCH3   0   0.252  -4.9996  -2.7628   6.0126
 LIW  H201  H  HCH2   0   0.295  -2.7097  -2.9206   5.1788
 LIW  H202  H  HCH2   0   0.291  -1.6748  -4.3181   5.4840
 LIW  H22   H  HCR6   0   0.259  -0.8517  -2.9859   3.9593
 LIW  H23   H  HCR6   0   0.255   0.8043  -2.3816   2.3049
 LIW  H24   H  HCR6   0   0.261   0.6746  -3.2497  -0.0162
 LIW  H25   H  HCR6   0   0.259  -1.1946  -4.7776  -0.6277
 LIW  H26   H  HCR6   0   0.265  -2.8680  -5.4213   1.0412
 LIW  H271  H  HCH3   0   0.246  -2.7418  -6.3771   6.8080
 LIW  H272  H  HCH3   0   0.245  -4.2601  -6.3623   5.9396
 LIW  H273  H  HCH3   0   0.252  -4.2431  -6.0601   7.6729
 LIW  H29   H  HCR6   0   0.256  -1.4258  -0.4564  -4.6668
 LIW  H30   H  HCR6   0   0.253  -1.4082  -2.5752  -3.3687
 LIW  H31   H  HCR6   0   0.245   0.7247  -3.4565  -2.5068
 LIW  H34   H  HCR6   0   0.250   2.5238   1.7914  -3.2581
 LIW  H35   H  HCR6   0   0.256   4.5411   3.1036  -3.7792
 LIW  H36   H  HCR6   0   0.256   6.3234   2.1348  -5.1972
 LIW  H37   H  HCR6   0   0.256   6.0664  -0.1613  -6.0907
 LIW  H38   H  HCR6   0   0.256   4.0467  -1.4704  -5.5724
 LIW  H28   H  HCR6   0   0.249   0.6920   0.7176  -5.1122

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
 LIW  C    C1    aromatic  1.410  0.020  1.410
 LIW  C    C5    aromatic  1.378  0.020  1.378
 LIW  C    H     single    0.930  0.020  1.080
 LIW  C1   N     single    1.372  0.020  1.372
 LIW  C1   C2    aromatic  1.412  0.020  1.412
 LIW  C2   C3    aromatic  1.377  0.020  1.377
 LIW  C2   H2    single    0.930  0.020  1.080
 LIW  C3   C4    aromatic  1.396  0.020  1.396
 LIW  C3   H3    single    0.930  0.020  1.080
 LIW  C4   C5    aromatic  1.395  0.020  1.395
 LIW  C4   C6    single    1.471  0.020  1.471
 LIW  C5   H5    single    0.930  0.020  1.080
 LIW  N    C8    single    1.458  0.020  1.458
 LIW  N    C11   single    1.457  0.020  1.457
 LIW  C6   N1    single    1.383  0.020  1.383
 LIW  C6   O     double    1.215  0.020  1.215
 LIW  N1   S     single    1.677  0.020  1.677
 LIW  N1   HN1   single    0.860  0.020  1.020
 LIW  S    O1    double    1.451  0.020  1.451
 LIW  S    C7    single    1.752  0.020  1.752
 LIW  S    O2    double    1.447  0.020  1.447
 LIW  C7   C13   aromatic  1.370  0.020  1.370
 LIW  C7   C17   aromatic  1.400  0.020  1.400
 LIW  C8   C9    single    1.513  0.020  1.513
 LIW  C8   H81   single    0.970  0.020  1.090
 LIW  C8   H82   single    0.970  0.020  1.090
 LIW  C9   N2    single    1.445  0.020  1.445
 LIW  C9   H91   single    0.970  0.020  1.090
 LIW  C9   H92   single    0.970  0.020  1.090
 LIW  N2   C12   single    1.454  0.020  1.454
 LIW  N2   C10   single    1.444  0.020  1.444
 LIW  C10  C11   single    1.515  0.020  1.515
 LIW  C10  H101  single    0.970  0.020  1.090
 LIW  C10  H102  single    0.970  0.020  1.090
 LIW  C11  H111  single    0.970  0.020  1.090
 LIW  C11  H112  single    0.970  0.020  1.090
 LIW  C12  C32   single    1.508  0.020  1.508
 LIW  C12  H121  single    0.970  0.020  1.090
 LIW  C12  H122  single    0.970  0.020  1.090
 LIW  C13  C14   aromatic  1.393  0.020  1.393
 LIW  C13  H13   single    0.930  0.020  1.080
 LIW  C14  N3    single    1.438  0.020  1.438
 LIW  C14  C15   aromatic  1.430  0.020  1.430
 LIW  C15  N4    single    1.339  0.020  1.339
 LIW  C15  C16   aromatic  1.421  0.020  1.421
 LIW  C16  C17   aromatic  1.364  0.020  1.364
 LIW  C16  H16   single    0.930  0.020  1.080
 LIW  C17  H17   single    0.930  0.020  1.080
 LIW  N3   O3    single    1.209  0.020  1.209
 LIW  N3   O4    double    1.219  0.020  1.219
 LIW  N4   C18   single    1.474  0.020  1.474
 LIW  N4   HN4   single    0.860  0.020  1.020
 LIW  C18  C27   single    1.530  0.020  1.530
 LIW  C18  C20   single    1.540  0.020  1.540
 LIW  C18  C19   single    1.529  0.020  1.529
 LIW  C19  H191  single    0.970  0.020  1.090
 LIW  C19  H192  single    0.970  0.020  1.090
 LIW  C19  H193  single    0.970  0.020  1.090
 LIW  C20  S1    single    1.811  0.020  1.811
 LIW  C20  H201  single    0.970  0.020  1.090
 LIW  C20  H202  single    0.970  0.020  1.090
 LIW  S1   C21   single    1.764  0.020  1.764
 LIW  C21  C22   aromatic  1.392  0.020  1.392
 LIW  C21  C26   aromatic  1.398  0.020  1.398
 LIW  C22  C23   aromatic  1.388  0.020  1.388
 LIW  C22  H22   single    0.930  0.020  1.080
 LIW  C23  C24   aromatic  1.386  0.020  1.386
 LIW  C23  H23   single    0.930  0.020  1.080
 LIW  C24  C25   aromatic  1.391  0.020  1.391
 LIW  C24  H24   single    0.930  0.020  1.080
 LIW  C25  C26   aromatic  1.386  0.020  1.386
 LIW  C25  H25   single    0.930  0.020  1.080
 LIW  C26  H26   single    0.930  0.020  1.080
 LIW  C27  H271  single    0.970  0.020  1.090
 LIW  C27  H272  single    0.970  0.020  1.090
 LIW  C27  H273  single    0.970  0.020  1.090
 LIW  C28  C33   aromatic  1.398  0.020  1.398
 LIW  C28  C29   aromatic  1.384  0.020  1.384
 LIW  C28  H28   single    0.930  0.020  1.080
 LIW  C29  C30   aromatic  1.390  0.020  1.390
 LIW  C29  H29   single    0.930  0.020  1.080
 LIW  C30  C31   aromatic  1.384  0.020  1.384
 LIW  C30  H30   single    0.930  0.020  1.080
 LIW  C31  C32   aromatic  1.395  0.020  1.395
 LIW  C31  H31   single    0.930  0.020  1.080
 LIW  C32  C33   aromatic  1.399  0.020  1.399
 LIW  C33  C39   single    1.483  0.020  1.483
 LIW  C34  C35   aromatic  1.389  0.020  1.389
 LIW  C34  C39   aromatic  1.394  0.020  1.394
 LIW  C34  H34   single    0.930  0.020  1.080
 LIW  C35  C36   aromatic  1.388  0.020  1.388
 LIW  C35  H35   single    0.930  0.020  1.080
 LIW  C36  C37   aromatic  1.389  0.020  1.389
 LIW  C36  H36   single    0.930  0.020  1.080
 LIW  C37  C38   aromatic  1.388  0.020  1.388
 LIW  C37  H37   single    0.930  0.020  1.080
 LIW  C38  C39   aromatic  1.395  0.020  1.395
 LIW  C38  H38   single    0.930  0.020  1.080

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
 LIW  H     C    C5    117.27  3.000
 LIW  H     C    C1    121.31  3.000
 LIW  C5    C    C1    121.39  3.000
 LIW  N     C1   C2    121.68  3.000
 LIW  C2    C1   C     116.54  3.000
 LIW  N     C1   C     121.77  3.000
 LIW  H2    C2   C3    117.58  3.000
 LIW  H2    C2   C1    121.05  3.000
 LIW  C3    C2   C1    121.37  3.000
 LIW  H3    C3   C4    119.86  3.000
 LIW  H3    C3   C2    118.42  3.000
 LIW  C4    C3   C2    121.72  3.000
 LIW  C6    C4   C5    124.07  3.000
 LIW  C6    C4   C3    118.47  3.000
 LIW  C5    C4   C3    117.28  3.000
 LIW  H5    C5   C4    121.58  3.000
 LIW  H5    C5   C     116.70  3.000
 LIW  C4    C5   C     121.68  3.000
 LIW  C11   N    C8    116.92  3.000
 LIW  C11   N    C1    117.42  3.000
 LIW  C8    N    C1    117.57  3.000
 LIW  O     C6   N1    119.97  3.000
 LIW  O     C6   C4    123.34  3.000
 LIW  N1    C6   C4    116.66  3.000
 LIW  HN1   N1   S     114.95  3.000
 LIW  HN1   N1   C6    121.86  3.000
 LIW  S     N1   C6    122.25  3.000
 LIW  O2    S    O1    119.85  3.000
 LIW  O2    S    C7    109.52  3.000
 LIW  O1    S    C7    109.72  3.000
 LIW  O2    S    N1    110.37  3.000
 LIW  C7    S    N1    102.19  3.000
 LIW  O1    S    N1    103.63  3.000
 LIW  C17   C7   C13   120.07  3.000
 LIW  C17   C7   S     119.12  3.000
 LIW  C13   C7   S     120.75  3.000
 LIW  H82   C8   H81   107.09  3.000
 LIW  H82   C8   C9    108.77  3.000
 LIW  H81   C8   C9    107.13  3.000
 LIW  H82   C8   N     110.74  3.000
 LIW  H81   C8   N     109.60  3.000
 LIW  C9    C8   N     113.27  3.000
 LIW  H92   C9   H91   106.80  3.000
 LIW  H92   C9   N2    111.11  3.000
 LIW  H91   C9   N2    110.40  3.000
 LIW  H92   C9   C8    110.16  3.000
 LIW  H91   C9   C8    107.26  3.000
 LIW  N2    C9   C8    110.95  3.000
 LIW  C12   N2   C10   112.66  3.000
 LIW  C10   N2   C9    107.49  3.000
 LIW  C12   N2   C9    112.23  3.000
 LIW  H102  C10  H101  107.16  3.000
 LIW  H102  C10  C11   107.35  3.000
 LIW  H101  C10  C11   110.00  3.000
 LIW  H102  C10  N2    109.91  3.000
 LIW  H101  C10  N2    111.69  3.000
 LIW  C11   C10  N2    110.57  3.000
 LIW  H112  C11  H111  107.37  3.000
 LIW  H112  C11  C10   106.97  3.000
 LIW  H111  C11  C10   108.98  3.000
 LIW  H112  C11  N     109.48  3.000
 LIW  H111  C11  N     110.55  3.000
 LIW  C10   C11  N     113.27  3.000
 LIW  H122  C12  H121  106.48  3.000
 LIW  H122  C12  C32   111.53  3.000
 LIW  H121  C12  C32   108.86  3.000
 LIW  H122  C12  N2    111.55  3.000
 LIW  H121  C12  N2    107.85  3.000
 LIW  C32   C12  N2    110.39  3.000
 LIW  H13   C13  C14   119.48  3.000
 LIW  H13   C13  C7    120.34  3.000
 LIW  C14   C13  C7    120.17  3.000
 LIW  N3    C14  C15   122.52  3.000
 LIW  C15   C14  C13   121.59  3.000
 LIW  N3    C14  C13   115.84  3.000
 LIW  N4    C15  C16   121.28  3.000
 LIW  C16   C15  C14   115.23  3.000
 LIW  N4    C15  C14   123.49  3.000
 LIW  H16   C16  C17   117.77  3.000
 LIW  H16   C16  C15   119.56  3.000
 LIW  C17   C16  C15   122.66  3.000
 LIW  H17   C17  C16   118.79  3.000
 LIW  H17   C17  C7    121.18  3.000
 LIW  C16   C17  C7    120.03  3.000
 LIW  O4    N3   O3    122.21  3.000
 LIW  O4    N3   C14   118.93  3.000
 LIW  O3    N3   C14   118.85  3.000
 LIW  HN4   N4   C18   114.53  3.000
 LIW  HN4   N4   C15   114.34  3.000
 LIW  C18   N4   C15   129.21  3.000
 LIW  C27   C18  C20   113.55  3.000
 LIW  C20   C18  C19   109.70  3.000
 LIW  C27   C18  C19   108.61  3.000
 LIW  C19   C18  N4    104.82  3.000
 LIW  C20   C18  N4    107.34  3.000
 LIW  C27   C18  N4    112.45  3.000
 LIW  H193  C19  H192  108.54  3.000
 LIW  H193  C19  H191  107.84  3.000
 LIW  H192  C19  H191  107.57  3.000
 LIW  H193  C19  C18   111.22  3.000
 LIW  H192  C19  C18   110.61  3.000
 LIW  H191  C19  C18   110.93  3.000
 LIW  H202  C20  H201  108.07  3.000
 LIW  H202  C20  S1    107.54  3.000
 LIW  H201  C20  S1    109.28  3.000
 LIW  H202  C20  C18   110.99  3.000
 LIW  H201  C20  C18   108.48  3.000
 LIW  S1    C20  C18   112.38  3.000
 LIW  C21   S1   C20   101.92  3.000
 LIW  C26   C21  C22   119.11  3.000
 LIW  C26   C21  S1    116.85  3.000
 LIW  C22   C21  S1    124.04  3.000
 LIW  H22   C22  C23   118.41  3.000
 LIW  H22   C22  C21   121.58  3.000
 LIW  C23   C22  C21   120.00  3.000
 LIW  H23   C23  C24   120.51  3.000
 LIW  H23   C23  C22   118.43  3.000
 LIW  C24   C23  C22   121.06  3.000
 LIW  H24   C24  C25   120.83  3.000
 LIW  H24   C24  C23   120.28  3.000
 LIW  C25   C24  C23   118.89  3.000
 LIW  H25   C25  C26   119.21  3.000
 LIW  H25   C25  C24   120.15  3.000
 LIW  C26   C25  C24   120.64  3.000
 LIW  H26   C26  C25   119.61  3.000
 LIW  H26   C26  C21   120.09  3.000
 LIW  C25   C26  C21   120.30  3.000
 LIW  H273  C27  H272  107.66  3.000
 LIW  H273  C27  H271  107.95  3.000
 LIW  H272  C27  H271  106.87  3.000
 LIW  H273  C27  C18   109.81  3.000
 LIW  H272  C27  C18   110.23  3.000
 LIW  H271  C27  C18   114.08  3.000
 LIW  H28   C28  C33   119.03  3.000
 LIW  H28   C28  C29   119.68  3.000
 LIW  C33   C28  C29   121.29  3.000
 LIW  H29   C29  C30   120.42  3.000
 LIW  H29   C29  C28   120.02  3.000
 LIW  C30   C29  C28   119.56  3.000
 LIW  H30   C30  C31   120.15  3.000
 LIW  H30   C30  C29   120.36  3.000
 LIW  C31   C30  C29   119.49  3.000
 LIW  H31   C31  C32   118.73  3.000
 LIW  H31   C31  C30   119.63  3.000
 LIW  C32   C31  C30   121.63  3.000
 LIW  C33   C32  C31   118.84  3.000
 LIW  C33   C32  C12   123.72  3.000
 LIW  C31   C32  C12   117.36  3.000
 LIW  C39   C33  C32   122.65  3.000
 LIW  C39   C33  C28   118.15  3.000
 LIW  C32   C33  C28   119.19  3.000
 LIW  H34   C34  C39   119.67  3.000
 LIW  H34   C34  C35   119.66  3.000
 LIW  C39   C34  C35   120.67  3.000
 LIW  H35   C35  C36   120.06  3.000
 LIW  H35   C35  C34   119.78  3.000
 LIW  C36   C35  C34   120.16  3.000
 LIW  H36   C36  C37   120.18  3.000
 LIW  H36   C36  C35   120.20  3.000
 LIW  C37   C36  C35   119.62  3.000
 LIW  H37   C37  C38   119.69  3.000
 LIW  H37   C37  C36   120.17  3.000
 LIW  C38   C37  C36   120.14  3.000
 LIW  H38   C38  C39   119.52  3.000
 LIW  H38   C38  C37   119.78  3.000
 LIW  C39   C38  C37   120.69  3.000
 LIW  C38   C39  C34   118.72  3.000
 LIW  C38   C39  C33   121.26  3.000
 LIW  C34   C39  C33   120.00  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
 LIW  CONST_01  C3    C2   C1   C       0.00   0.0  0
 LIW  CONST_02  C3    C4   C5   C       0.00   0.0  0
 LIW  CONST_03  C4    C5   C    C1      0.00   0.0  0
 LIW  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 LIW  CONST_05  C5    C    C1   C2      0.00   0.0  0
 LIW  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 LIW  CONST_07  C15   C14  C13  C7      0.00   0.0  0
 LIW  CONST_08  C15   C16  C17  C7      0.00   0.0  0
 LIW  CONST_09  C16   C17  C7   C13     0.00   0.0  0
 LIW  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 LIW  CONST_11  C17   C7   C13  C14     0.00   0.0  0
 LIW  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 LIW  CONST_13  C24   C23  C22  C21     0.00   0.0  0
 LIW  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 LIW  CONST_15  C25   C26  C21  C22     0.00   0.0  0
 LIW  CONST_16  C25   C24  C23  C22     0.00   0.0  0
 LIW  CONST_17  C26   C21  C22  C23     0.00   0.0  0
 LIW  CONST_18  C26   C25  C24  C23     0.00   0.0  0
 LIW  CONST_19  C31   C32  C33  C28     0.00   0.0  0
 LIW  CONST_22  C31   C30  C29  C28     0.00   0.0  0
 LIW  CONST_23  C32   C33  C28  C29     0.00   0.0  0
 LIW  CONST_24  C39   C33  C28  C29   180.00   0.0  0
 LIW  CONST_25  C32   C31  C30  C29     0.00   0.0  0
 LIW  CONST_26  C33   C28  C29  C30     0.00   0.0  0
 LIW  CONST_27  C33   C32  C31  C30     0.00   0.0  0
 LIW  CONST_28  C39   C33  C32  C31   180.00   0.0  0
 LIW  CONST_31  C35   C34  C39  C33   180.00   0.0  0
 LIW  CONST_32  C37   C38  C39  C33   180.00   0.0  0
 LIW  CONST_33  C37   C36  C35  C34     0.00   0.0  0
 LIW  CONST_34  C37   C38  C39  C34     0.00   0.0  0
 LIW  CONST_35  C38   C39  C34  C35     0.00   0.0  0
 LIW  CONST_36  C38   C37  C36  C35     0.00   0.0  0
 LIW  CONST_37  C39   C34  C35  C36     0.00   0.0  0
 LIW  CONST_38  C39   C38  C37  C36     0.00   0.0  0
 LIW  CONST_39  N     C1   C2   C3    180.00   0.0  0
 LIW  CONST_40  N     C1   C    C5    180.00   0.0  0
 LIW  CONST_41  C6    C4   C5   C     180.00   0.0  0
 LIW  CONST_42  C6    C4   C3   C2    180.00   0.0  0
 LIW  CONST_43  C14   C13  C7   S     180.00   0.0  0
 LIW  CONST_44  C16   C17  C7   S     180.00   0.0  0
 LIW  CONST_45  N3    C14  C13  C7    180.00   0.0  0
 LIW  CONST_46  C30   C31  C32  C12   180.00   0.0  0
 LIW  CONST_47  C28   C33  C32  C12   180.00   0.0  0
 LIW  CONST_48  C39   C33  C32  C12     0.00   0.0  0
 LIW  CONST_49  N4    C15  C14  C13   180.00   0.0  0
 LIW  CONST_50  N3    C14  C15  C16   180.00   0.0  0
 LIW  CONST_51  N4    C15  C16  C17   180.00   0.0  0
 LIW  CONST_52  C23   C22  C21  S1    180.00   0.0  0
 LIW  CONST_53  C25   C26  C21  S1    180.00   0.0  0
 LIW  CONST_54  H2    C2   C1   C     180.00   0.0  0
 LIW  CONST_55  H5    C5   C    C1    180.00   0.0  0
 LIW  CONST_56  H3    C3   C2   C1    180.00   0.0  0
 LIW  CONST_57  H     C    C1   C2    180.00   0.0  0
 LIW  CONST_58  H16   C16  C17  C7    180.00   0.0  0
 LIW  CONST_59  H17   C17  C7   C13   180.00   0.0  0
 LIW  CONST_60  H13   C13  C14  C15   180.00   0.0  0
 LIW  CONST_61  H23   C23  C22  C21   180.00   0.0  0
 LIW  CONST_62  H25   C25  C26  C21   180.00   0.0  0
 LIW  CONST_63  H26   C26  C21  C22   180.00   0.0  0
 LIW  CONST_64  H24   C24  C23  C22   180.00   0.0  0
 LIW  CONST_65  H22   C22  C23  C24   180.00   0.0  0
 LIW  CONST_66  H30   C30  C29  C28   180.00   0.0  0
 LIW  CONST_67  H31   C31  C30  C29   180.00   0.0  0
 LIW  CONST_68  H28   C28  C29  C30   180.00   0.0  0
 LIW  CONST_69  H29   C29  C30  C31   180.00   0.0  0
 LIW  CONST_70  H34   C34  C39  C33     0.00   0.0  0
 LIW  CONST_71  H38   C38  C39  C33     0.00   0.0  0
 LIW  CONST_72  H36   C36  C35  C34   180.00   0.0  0
 LIW  CONST_73  H37   C37  C36  C35   180.00   0.0  0
 LIW  CONST_74  H35   C35  C36  C37   180.00   0.0  0
 LIW  CONST_75  O3    N3   C14  C13     0.00   0.0  0
 LIW  CONST_76  O4    N3   C14  C13   180.00   0.0  0
 LIW  CONST_78  O3    N3   C14  C15   180.00   0.0  0
 LIW  CONST_79  O4    N3   C14  C15     0.00   0.0  0
 LIW  CONST_81  HN4   N4   C15  C14     0.00   0.0  0
 LIW  CONST_83  HN1   N1   C6   C4      0.00   0.0  0
 LIW  Var_01    C8    N    C1   C     161.43  30.0  2
 LIW  Var_02    C9    C8   N    C1    175.98  30.0  1
 LIW  Var_03    C10   C11  N    C1   -175.47  30.0  1
 LIW  Var_04    N2    C9   C8   N      50.04  30.0  1
 LIW  Var_05    N2    C10  C11  N     -50.89  30.0  1
 LIW  Var_06    C10   N2   C9   C8    -64.69  30.0  1
 LIW  Var_07    C11   C10  N2   C9     64.98  30.0  1
 LIW  Var_08    C32   C12  N2   C9    -72.87  30.0  3
 LIW  Var_09    C31   C32  C12  N2    -64.75  30.0  2
 LIW  Var_10    N1    C6   C4   C3   -170.85  30.0  2
 LIW  Var_11    C13   C7   S    N1   -109.67  30.0  2
 LIW  Var_12    C22   C21  S1   C20    -3.32  30.0  2
 LIW  Var_13    C7    S    N1   C6     54.61  30.0  3
 LIW  Var_14    C27   C18  N4   C15    74.73  30.0  3
 LIW  Var_15    H201  C20  S1   C21    62.45  30.0  3
 LIW  Var_16    S1    C20  C18  N4   -177.06  30.0  3
 LIW  Var_17    H271  C27  C18  N4    -71.52  30.0  3
 LIW  Var_18    H191  C19  C18  N4   -178.04  30.0  3

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
 LIW  plan-1  C    0.020
 LIW  plan-1  C1   0.020
 LIW  plan-1  C2   0.020
 LIW  plan-1  C3   0.020
 LIW  plan-1  C4   0.020
 LIW  plan-1  C5   0.020
 LIW  plan-1  N    0.020
 LIW  plan-1  C6   0.020
 LIW  plan-1  H    0.020
 LIW  plan-1  H2   0.020
 LIW  plan-1  H3   0.020
 LIW  plan-1  H5   0.020
 LIW  plan-2  S    0.020
 LIW  plan-2  C7   0.020
 LIW  plan-2  C13  0.020
 LIW  plan-2  C14  0.020
 LIW  plan-2  C15  0.020
 LIW  plan-2  C16  0.020
 LIW  plan-2  C17  0.020
 LIW  plan-2  N3   0.020
 LIW  plan-2  N4   0.020
 LIW  plan-2  H13  0.020
 LIW  plan-2  H16  0.020
 LIW  plan-2  H17  0.020
 LIW  plan-3  S1   0.020
 LIW  plan-3  C21  0.020
 LIW  plan-3  C22  0.020
 LIW  plan-3  C23  0.020
 LIW  plan-3  C24  0.020
 LIW  plan-3  C25  0.020
 LIW  plan-3  C26  0.020
 LIW  plan-3  H22  0.020
 LIW  plan-3  H23  0.020
 LIW  plan-3  H24  0.020
 LIW  plan-3  H25  0.020
 LIW  plan-3  H26  0.020
 LIW  plan-4  C12  0.020
 LIW  plan-4  C28  0.020
 LIW  plan-4  C29  0.020
 LIW  plan-4  C30  0.020
 LIW  plan-4  C31  0.020
 LIW  plan-4  C32  0.020
 LIW  plan-4  C33  0.020
 LIW  plan-4  C39  0.020
 LIW  plan-4  H29  0.020
 LIW  plan-4  H30  0.020
 LIW  plan-4  H31  0.020
 LIW  plan-4  H28  0.020
 LIW  plan-5  C33  0.020
 LIW  plan-5  C34  0.020
 LIW  plan-5  C35  0.020
 LIW  plan-5  C36  0.020
 LIW  plan-5  C37  0.020
 LIW  plan-5  C38  0.020
 LIW  plan-5  C39  0.020
 LIW  plan-5  H34  0.020
 LIW  plan-5  H35  0.020
 LIW  plan-5  H36  0.020
 LIW  plan-5  H37  0.020
 LIW  plan-5  H38  0.020
 LIW  plan-6  C14  0.020
 LIW  plan-6  N3   0.020
 LIW  plan-6  O3   0.020
 LIW  plan-6  O4   0.020
 LIW  plan-7  C15  0.020
 LIW  plan-7  N4   0.020
 LIW  plan-7  C18  0.020
 LIW  plan-7  HN4  0.020
 LIW  plan-8  C4   0.020
 LIW  plan-8  C6   0.020
 LIW  plan-8  N1   0.020
 LIW  plan-8  S    0.020
 LIW  plan-8  O    0.020
 LIW  plan-8  HN1  0.020

