# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 07:34:44 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]5NCCN(Cc6ccccc6)C5=O
#
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
 8W4  8W4  N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide  ligand  90  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8W4
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
 8W4  C21   C  CR16  0  -0.317   -0.1080  -1.5608   3.3003
 8W4  C23   C  CR16  0  -0.272    0.6912  -3.8151   3.5546
 8W4  C31   C  CH2   0  -0.281   -6.4394  -1.2712  -1.6104
 8W4  C30   C  CH2   0  -0.339   -5.6958  -1.9698  -0.4926
 8W4  C28   C  CH1   0  -0.272   -4.2157  -0.1489  -0.1381
 8W4  C11   C  CH3   0  -0.659    3.4670   1.1909   4.5120
 8W4  C16   C  C     0   0.545    0.5675  -0.9678  -0.1813
 8W4  C15   C  CR6   0  -0.046    1.9292  -0.3765  -0.0130
 8W4  C13   C  CR56  0   0.066    3.5551   0.9020   1.2081
 8W4  C12   C  CR56  0   0.401    4.5071   0.5950   0.2150
 8W4  C20   C  CR6   0   0.155   -1.1782  -2.0019   2.5276
 8W4  C19   C  CH2   0  -0.545   -2.1483  -1.0279   1.9247
 8W4  C18   C  CH1   0  -0.065   -1.8047  -0.7304   0.4578
 8W4  C24   C  CR16  0  -0.241   -0.3783  -4.2686   2.7921
 8W4  C26   C  CH1   0   0.020   -2.7447   0.3082  -0.1841
 8W4  S02   S  S     0   1.380    5.7986   0.6415  -2.7869
 8W4  C03   C  CT    0  -0.335    6.5667   1.9281  -1.6779
 8W4  C04   C  CH3   0  -0.633    5.6405   3.1339  -1.5802
 8W4  C05   C  CH3   0  -0.636    7.8964   2.3311  -2.3114
 8W4  C06   C  CH2   0  -0.294    6.8458   1.3164  -0.2980
 8W4  N07   N  NR5   0  -0.536    5.6759   1.2103   0.5406
 8W4  C08   C  CR15  0  -0.086    5.4798   1.9059   1.7146
 8W4  C09   C  CR5   0   0.016    4.2080   1.7365   2.1729
 8W4  C14   C  CR16  0  -0.437    2.2595   0.4054   1.0846
 8W4  N17   N  NH1   0  -0.653   -0.4446  -0.2549   0.3455
 8W4  C22   C  CR16  0  -0.240    0.8229  -2.4568   3.8090
 8W4  C25   C  CR16  0  -0.293   -1.3023  -3.3674   2.2828
 8W4  O27   O  OH1   0  -0.657   -2.5416   1.5712   0.4001
 8W4  N29   N  NH1   0  -0.582   -4.3097  -1.5606  -0.4371
 8W4  N32   N  NT    0  -0.463   -6.1303   0.1500  -1.6572
 8W4  C33   C  CH2   0  -0.411   -7.0023   0.9332  -2.5203
 8W4  C34   C  CR6   0   0.135   -8.3317   1.2287  -1.8734
 8W4  C35   C  CR16  0  -0.310   -9.4839   0.5635  -2.2799
 8W4  C36   C  CR16  0  -0.244  -10.7064   0.8191  -1.6690
 8W4  C37   C  CR16  0  -0.266  -10.7877   1.7481  -0.6421
 8W4  C38   C  CR16  0  -0.242   -9.6421   2.4208  -0.2310
 8W4  C39   C  CR16  0  -0.295   -8.4241   2.1628  -0.8419
 8W4  C40   C  C     0   0.599   -5.1221   0.7505  -0.9907
 8W4  O41   O  O     0  -0.499   -4.9442   1.9608  -1.0344
 8W4  O42   O  O     0  -0.487    0.4107  -2.0249  -0.7779
 8W4  C43   C  CR16  0  -0.365    2.8997  -0.6817  -0.9835
 8W4  C44   C  CR6   0   0.306    4.1869  -0.1986  -0.8872
 8W4  N45   N  N     0  -0.680    5.1778  -0.5670  -1.8343
 8W4  C46   C  CH3   0  -0.527    5.9396  -1.7853  -1.5669
 8W4  O47   O  OS    0  -0.651    6.8527   0.0197  -3.5769
 8W4  H211  H  HCR6  0   0.242   -0.0067  -0.5025   3.5128
 8W4  H231  H  HCR6  0   0.252    1.4141  -4.5163   3.9514
 8W4  H311  H  HCH2  0   0.242   -6.1843  -1.7215  -2.5761
 8W4  H312  H  HCH2  0   0.251   -7.5171  -1.3942  -1.4749
 8W4  H302  H  HCH2  0   0.243   -6.1568  -1.7419   0.4720
 8W4  H301  H  HCH2  0   0.261   -5.7628  -3.0488  -0.6345
 8W4  H281  H  HCH1  0   0.275   -4.5754  -0.0161   0.8937
 8W4  H102  H  HCH2  0   0.235    2.6323   2.7026   3.2238
 8W4  H101  H  HCH2  0   0.245    4.2320   3.0802   3.8164
 8W4  H113  H  HCH3  0   0.227    4.4408   0.7931   4.7986
 8W4  H112  H  HCH3  0   0.233    2.9886   1.5915   5.4060
 8W4  H111  H  HCH3  0   0.218    2.8608   0.3535   4.1616
 8W4  H192  H  HCH2  0   0.269   -3.1600  -1.4344   1.9668
 8W4  H191  H  HCH2  0   0.242   -2.1430  -0.1029   2.5083
 8W4  H181  H  HCH1  0   0.266   -1.8654  -1.6576  -0.1082
 8W4  H241  H  HCR6  0   0.251   -0.4932  -5.3268   2.5938
 8W4  H261  H  HCH1  0   0.255   -2.4395   0.4084  -1.2319
 8W4  H043  H  HCH3  0   0.256    4.6390   2.8869  -1.2343
 8W4  H041  H  HCH3  0   0.254    6.0739   3.8435  -0.8737
 8W4  H042  H  HCH3  0   0.261    5.5531   3.6382  -2.5403
 8W4  H051  H  HCH3  0   0.260    7.7724   2.6721  -3.3382
 8W4  H053  H  HCH3  0   0.258    8.3047   3.1624  -1.7356
 8W4  H052  H  HCH3  0   0.257    8.6237   1.5215  -2.2997
 8W4  H062  H  HCH2  0   0.287    7.3593   0.3560  -0.3847
 8W4  H061  H  HCH2  0   0.300    7.5438   1.9796   0.2131
 8W4  H081  H  HCR5  0   0.294    6.2889   2.4779   2.1433
 8W4  H141  H  HCR6  0   0.241    1.5308   0.6164   1.8572
 8W4  H171  H  HNH1  0   0.394   -0.2477   0.6548   0.7309
 8W4  H221  H  HCR6  0   0.249    1.6501  -2.0950   4.4071
 8W4  H251  H  HCR6  0   0.240   -2.1341  -3.7289   1.6885
 8W4  H271  H  HOH1  0   0.448   -3.0256   1.6194   1.2306
 8W4  H291  H  HNH1  0   0.355   -3.8595  -1.7627  -1.3239
 8W4  H332  H  HCH2  0   0.277   -6.4959   1.8567  -2.7932
 8W4  H331  H  HCH2  0   0.268   -7.1565   0.3649  -3.4409
 8W4  H351  H  HCR6  0   0.254   -9.4258  -0.1634  -3.0818
 8W4  H361  H  HCR6  0   0.256  -11.5923   0.2889  -1.9946
 8W4  H371  H  HCR6  0   0.256  -11.7378   1.9489  -0.1639
 8W4  H381  H  HCR6  0   0.255   -9.6988   3.1501   0.5668
 8W4  H391  H  HCR6  0   0.252   -7.5372   2.6945  -0.5192
 8W4  H431  H  HCR6  0   0.262    2.6397  -1.3106  -1.8249
 8W4  H463  H  HCH3  0   0.238    6.6651  -1.6692  -0.7596
 8W4  H462  H  HCH3  0   0.269    5.2288  -2.5569  -1.2792
 8W4  H461  H  HCH3  0   0.269    6.4500  -2.1204  -2.4640
 8W4  O01   O  OS    0  -0.645    4.6787   1.2642  -3.4751
 8W4  C10   C  CH2   0  -0.531    3.6123   2.2657   3.4357

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
 8W4  C11  C10   single    1.528  0.020  1.528
 8W4  C22  C23   aromatic  1.388  0.020  1.388
 8W4  C22  C21   aromatic  1.389  0.020  1.389
 8W4  C23  C24   aromatic  1.390  0.020  1.390
 8W4  C21  C20   aromatic  1.392  0.020  1.392
 8W4  C10  C09   single    1.493  0.020  1.493
 8W4  C24  C25   aromatic  1.388  0.020  1.388
 8W4  C20  C25   aromatic  1.393  0.020  1.393
 8W4  C20  C19   single    1.501  0.020  1.501
 8W4  C09  C08   aromatic  1.362  0.020  1.362
 8W4  C09  C13   aromatic  1.433  0.020  1.433
 8W4  C19  C18   single    1.536  0.020  1.536
 8W4  C08  N07   aromatic  1.379  0.020  1.379
 8W4  C13  C14   aromatic  1.393  0.020  1.393
 8W4  C13  C12   aromatic  1.410  0.020  1.410
 8W4  C14  C15   aromatic  1.388  0.020  1.388
 8W4  C18  N17   single    1.445  0.020  1.445
 8W4  C18  C26   single    1.541  0.020  1.541
 8W4  N07  C12   aromatic  1.360  0.020  1.360
 8W4  N07  C06   single    1.443  0.020  1.443
 8W4  N17  C16   single    1.345  0.020  1.345
 8W4  O27  C26   single    1.406  0.020  1.406
 8W4  C12  C44   aromatic  1.395  0.020  1.395
 8W4  C26  C28   single    1.541  0.020  1.541
 8W4  C06  C03   single    1.535  0.020  1.535
 8W4  C15  C16   single    1.494  0.020  1.494
 8W4  C15  C43   aromatic  1.406  0.020  1.406
 8W4  C16  O42   double    1.224  0.020  1.224
 8W4  C04  C03   single    1.524  0.020  1.524
 8W4  O01  S02   double    1.455  0.020  1.455
 8W4  C44  C43   aromatic  1.378  0.020  1.378
 8W4  C44  N45   single    1.419  0.020  1.419
 8W4  C03  S02   single    1.864  0.020  1.864
 8W4  C03  C05   single    1.527  0.020  1.527
 8W4  C28  N29   single    1.446  0.020  1.446
 8W4  C28  C40   single    1.535  0.020  1.535
 8W4  N29  C30   single    1.446  0.020  1.446
 8W4  S02  N45   single    1.659  0.020  1.659
 8W4  S02  O47   double    1.457  0.020  1.457
 8W4  O41  C40   double    1.224  0.020  1.224
 8W4  N45  C46   single    1.462  0.020  1.462
 8W4  C40  N32   single    1.350  0.020  1.350
 8W4  C36  C35   aromatic  1.390  0.020  1.390
 8W4  C36  C37   aromatic  1.387  0.020  1.387
 8W4  C35  C34   aromatic  1.391  0.020  1.391
 8W4  C30  C31   single    1.513  0.020  1.513
 8W4  C37  C38   aromatic  1.391  0.020  1.391
 8W4  N32  C31   single    1.455  0.020  1.455
 8W4  N32  C33   single    1.456  0.020  1.456
 8W4  C34  C33   single    1.508  0.020  1.508
 8W4  C34  C39   aromatic  1.395  0.020  1.395
 8W4  C38  C39   aromatic  1.387  0.020  1.387
 8W4  C21  H211  single    0.930  0.020  1.080
 8W4  C23  H231  single    0.930  0.020  1.080
 8W4  C31  H311  single    0.970  0.020  1.090
 8W4  C31  H312  single    0.970  0.020  1.090
 8W4  C30  H302  single    0.970  0.020  1.090
 8W4  C30  H301  single    0.970  0.020  1.090
 8W4  C28  H281  single    0.970  0.020  1.090
 8W4  C10  H102  single    0.970  0.020  1.090
 8W4  C10  H101  single    0.970  0.020  1.090
 8W4  C11  H113  single    0.970  0.020  1.090
 8W4  C11  H112  single    0.970  0.020  1.090
 8W4  C11  H111  single    0.970  0.020  1.090
 8W4  C19  H192  single    0.970  0.020  1.090
 8W4  C19  H191  single    0.970  0.020  1.090
 8W4  C18  H181  single    0.970  0.020  1.090
 8W4  C24  H241  single    0.930  0.020  1.080
 8W4  C26  H261  single    0.970  0.020  1.090
 8W4  C04  H043  single    0.970  0.020  1.090
 8W4  C04  H041  single    0.970  0.020  1.090
 8W4  C04  H042  single    0.970  0.020  1.090
 8W4  C05  H051  single    0.970  0.020  1.090
 8W4  C05  H053  single    0.970  0.020  1.090
 8W4  C05  H052  single    0.970  0.020  1.090
 8W4  C06  H062  single    0.970  0.020  1.090
 8W4  C06  H061  single    0.970  0.020  1.090
 8W4  C08  H081  single    0.930  0.020  1.080
 8W4  C14  H141  single    0.930  0.020  1.080
 8W4  N17  H171  single    0.860  0.020  1.020
 8W4  C22  H221  single    0.930  0.020  1.080
 8W4  C25  H251  single    0.930  0.020  1.080
 8W4  O27  H271  single    0.850  0.020  0.980
 8W4  N29  H291  single    0.890  0.020  1.040
 8W4  C33  H332  single    0.970  0.020  1.090
 8W4  C33  H331  single    0.970  0.020  1.090
 8W4  C35  H351  single    0.930  0.020  1.080
 8W4  C36  H361  single    0.930  0.020  1.080
 8W4  C37  H371  single    0.930  0.020  1.080
 8W4  C38  H381  single    0.930  0.020  1.080
 8W4  C39  H391  single    0.930  0.020  1.080
 8W4  C43  H431  single    0.930  0.020  1.080
 8W4  C46  H463  single    0.970  0.020  1.090
 8W4  C46  H462  single    0.970  0.020  1.090
 8W4  C46  H461  single    0.970  0.020  1.090

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
 8W4  H211  C21  C22   119.70  3.000
 8W4  H211  C21  C20   119.34  3.000
 8W4  C22   C21  C20   120.96  3.000
 8W4  H231  C23  C22   120.22  3.000
 8W4  H231  C23  C24   120.25  3.000
 8W4  C22   C23  C24   119.53  3.000
 8W4  H312  C31  H311  107.01  3.000
 8W4  H312  C31  N32   108.87  3.000
 8W4  H311  C31  N32   108.88  3.000
 8W4  H312  C31  C30   109.93  3.000
 8W4  H311  C31  C30   110.29  3.000
 8W4  N32   C31  C30   111.73  3.000
 8W4  H301  C30  H302  107.17  3.000
 8W4  H301  C30  N29   110.11  3.000
 8W4  H302  C30  N29   108.14  3.000
 8W4  H301  C30  C31   109.30  3.000
 8W4  H302  C30  C31   110.39  3.000
 8W4  N29   C30  C31   111.63  3.000
 8W4  H281  C28  C40   104.89  3.000
 8W4  H281  C28  N29   106.88  3.000
 8W4  C40   C28  N29   114.75  3.000
 8W4  H281  C28  C26   107.70  3.000
 8W4  C40   C28  C26   111.91  3.000
 8W4  N29   C28  C26   110.21  3.000
 8W4  H111  C11  H112  107.54  3.000
 8W4  H111  C11  H113  107.49  3.000
 8W4  H112  C11  H113  108.08  3.000
 8W4  H111  C11  C10   111.49  3.000
 8W4  H112  C11  C10   111.15  3.000
 8W4  H113  C11  C10   110.91  3.000
 8W4  O42   C16  N17   123.51  3.000
 8W4  O42   C16  C15   120.90  3.000
 8W4  N17   C16  C15   115.59  3.000
 8W4  C43   C15  C14   120.27  3.000
 8W4  C43   C15  C16   117.74  3.000
 8W4  C14   C15  C16   121.94  3.000
 8W4  C14   C13  C09   133.71  3.000
 8W4  C14   C13  C12   119.22  3.000
 8W4  C09   C13  C12   107.07  3.000
 8W4  C44   C12  N07   130.05  3.000
 8W4  C44   C12  C13   121.69  3.000
 8W4  N07   C12  C13   108.25  3.000
 8W4  C25   C20  C19   120.53  3.000
 8W4  C19   C20  C21   120.95  3.000
 8W4  C25   C20  C21   118.47  3.000
 8W4  H191  C19  H192  107.40  3.000
 8W4  H191  C19  C18   110.17  3.000
 8W4  H192  C19  C18   108.45  3.000
 8W4  H191  C19  C20   109.34  3.000
 8W4  H192  C19  C20   110.00  3.000
 8W4  C18   C19  C20   111.40  3.000
 8W4  H181  C18  N17   107.00  3.000
 8W4  H181  C18  C26   108.89  3.000
 8W4  N17   C18  C26   108.66  3.000
 8W4  H181  C18  C19   108.62  3.000
 8W4  C26   C18  C19   113.08  3.000
 8W4  N17   C18  C19   110.39  3.000
 8W4  H241  C24  C25   119.80  3.000
 8W4  H241  C24  C23   120.08  3.000
 8W4  C25   C24  C23   120.13  3.000
 8W4  H261  C26  O27   105.95  3.000
 8W4  H261  C26  C18   106.86  3.000
 8W4  O27   C26  C18   110.14  3.000
 8W4  H261  C26  C28   108.75  3.000
 8W4  O27   C26  C28   113.07  3.000
 8W4  C18   C26  C28   111.71  3.000
 8W4  O47   S02  N45   105.74  3.000
 8W4  O47   S02  C03   108.61  3.000
 8W4  N45   S02  C03   108.38  3.000
 8W4  O47   S02  O01   118.90  3.000
 8W4  N45   S02  O01   107.18  3.000
 8W4  C03   S02  O01   107.66  3.000
 8W4  C06   C03  C05   108.65  3.000
 8W4  C05   C03  C04   110.31  3.000
 8W4  C06   C03  C04   111.61  3.000
 8W4  C05   C03  S02   107.11  3.000
 8W4  C04   C03  S02   109.51  3.000
 8W4  C06   C03  S02   109.55  3.000
 8W4  H042  C04  H041  107.57  3.000
 8W4  H042  C04  H043  108.17  3.000
 8W4  H041  C04  H043  107.91  3.000
 8W4  H042  C04  C03   111.04  3.000
 8W4  H041  C04  C03   108.35  3.000
 8W4  H043  C04  C03   113.60  3.000
 8W4  H052  C05  H053  108.13  3.000
 8W4  H052  C05  H051  108.61  3.000
 8W4  H053  C05  H051  107.56  3.000
 8W4  H052  C05  C03   112.41  3.000
 8W4  H053  C05  C03   107.95  3.000
 8W4  H051  C05  C03   112.00  3.000
 8W4  H061  C06  H062  105.73  3.000
 8W4  H061  C06  N07   106.94  3.000
 8W4  H062  C06  N07   111.25  3.000
 8W4  H061  C06  C03   107.19  3.000
 8W4  H062  C06  C03   111.37  3.000
 8W4  N07   C06  C03   113.85  3.000
 8W4  C08   N07  C06   124.96  3.000
 8W4  C06   N07  C12   126.20  3.000
 8W4  C08   N07  C12   108.05  3.000
 8W4  H081  C08  C09   129.19  3.000
 8W4  H081  C08  N07   119.92  3.000
 8W4  C09   C08  N07   110.89  3.000
 8W4  C08   C09  C13   105.74  3.000
 8W4  C13   C09  C10   126.45  3.000
 8W4  C08   C09  C10   127.79  3.000
 8W4  H141  C14  C13   119.55  3.000
 8W4  H141  C14  C15   120.93  3.000
 8W4  C13   C14  C15   119.50  3.000
 8W4  H171  N17  C18   116.83  3.000
 8W4  H171  N17  C16   118.76  3.000
 8W4  C18   N17  C16   124.34  3.000
 8W4  H221  C22  C23   120.04  3.000
 8W4  H221  C22  C21   119.92  3.000
 8W4  C23   C22  C21   120.04  3.000
 8W4  H251  C25  C24   119.70  3.000
 8W4  H251  C25  C20   119.44  3.000
 8W4  C24   C25  C20   120.86  3.000
 8W4  H271  O27  C26   109.31  3.000
 8W4  H291  N29  C28   110.26  3.000
 8W4  H291  N29  C30   109.59  3.000
 8W4  C28   N29  C30   110.27  3.000
 8W4  C40   N32  C33   120.06  3.000
 8W4  C33   N32  C31   114.67  3.000
 8W4  C40   N32  C31   125.26  3.000
 8W4  H331  C33  H332  107.20  3.000
 8W4  H331  C33  C34   109.81  3.000
 8W4  H332  C33  C34   110.59  3.000
 8W4  H331  C33  N32   107.71  3.000
 8W4  H332  C33  N32   109.07  3.000
 8W4  C34   C33  N32   112.29  3.000
 8W4  C39   C34  C35   118.79  3.000
 8W4  C39   C34  C33   120.46  3.000
 8W4  C35   C34  C33   120.74  3.000
 8W4  H351  C35  C36   119.70  3.000
 8W4  H351  C35  C34   119.51  3.000
 8W4  C36   C35  C34   120.80  3.000
 8W4  H361  C36  C37   120.18  3.000
 8W4  H361  C36  C35   119.83  3.000
 8W4  C37   C36  C35   119.99  3.000
 8W4  H371  C37  C38   120.18  3.000
 8W4  H371  C37  C36   120.19  3.000
 8W4  C38   C37  C36   119.64  3.000
 8W4  H381  C38  C39   119.74  3.000
 8W4  H381  C38  C37   120.04  3.000
 8W4  C39   C38  C37   120.22  3.000
 8W4  H391  C39  C38   119.78  3.000
 8W4  H391  C39  C34   119.66  3.000
 8W4  C38   C39  C34   120.57  3.000
 8W4  O41   C40  N32   122.06  3.000
 8W4  N32   C40  C28   117.04  3.000
 8W4  O41   C40  C28   120.88  3.000
 8W4  H431  C43  C44   118.84  3.000
 8W4  H431  C43  C15   119.80  3.000
 8W4  C44   C43  C15   121.35  3.000
 8W4  N45   C44  C43   120.96  3.000
 8W4  N45   C44  C12   120.96  3.000
 8W4  C43   C44  C12   117.97  3.000
 8W4  C46   N45  C44   117.27  3.000
 8W4  C46   N45  S02   121.14  3.000
 8W4  C44   N45  S02   117.08  3.000
 8W4  H461  C46  H462  107.87  3.000
 8W4  H461  C46  H463  109.37  3.000
 8W4  H462  C46  H463  108.31  3.000
 8W4  H461  C46  N45   110.57  3.000
 8W4  H462  C46  N45   107.40  3.000
 8W4  H463  C46  N45   113.15  3.000
 8W4  H101  C10  H102  106.15  3.000
 8W4  H101  C10  C09   109.44  3.000
 8W4  H102  C10  C09   109.58  3.000
 8W4  H101  C10  C11   109.46  3.000
 8W4  H102  C10  C11   109.41  3.000
 8W4  C09   C10  C11   112.60  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
 8W4  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 8W4  CONST_02  C24   C25  C20  C21     0.00   0.0  0
 8W4  CONST_03  C20   C21  C22  C23     0.00   0.0  0
 8W4  CONST_04  C20   C25  C24  C23     0.00   0.0  0
 8W4  CONST_05  C09   C13  C14  C15   180.00   0.0  0
 8W4  CONST_06  C12   C13  C14  C15     0.00   0.0  0
 8W4  CONST_07  C12   C44  C43  C15     0.00   0.0  0
 8W4  CONST_08  N07   C08  C09  C13     0.00   0.0  0
 8W4  CONST_09  C43   C15  C14  C13     0.00   0.0  0
 8W4  CONST_10  C08   N07  C12  C13     0.00   0.0  0
 8W4  CONST_11  C43   C44  C12  C13     0.00   0.0  0
 8W4  CONST_12  C08   C09  C13  C12     0.00   0.0  0
 8W4  CONST_13  C09   C08  N07  C12     0.00   0.0  0
 8W4  CONST_14  C09   C13  C12  N07     0.00   0.0  0
 8W4  CONST_15  C14   C13  C12  N07   180.00   0.0  0
 8W4  CONST_16  C43   C44  C12  N07   180.00   0.0  0
 8W4  CONST_17  C14   C13  C09  C08   180.00   0.0  0
 8W4  CONST_18  C44   C12  N07  C08   180.00   0.0  0
 8W4  CONST_19  C44   C12  C13  C09   180.00   0.0  0
 8W4  CONST_20  C44   C12  C13  C14     0.00   0.0  0
 8W4  CONST_21  C44   C43  C15  C14     0.00   0.0  0
 8W4  CONST_22  C25   C24  C23  C22     0.00   0.0  0
 8W4  CONST_23  C25   C20  C21  C22     0.00   0.0  0
 8W4  CONST_24  C37   C36  C35  C34     0.00   0.0  0
 8W4  CONST_25  C37   C38  C39  C34     0.00   0.0  0
 8W4  CONST_26  C38   C37  C36  C35     0.00   0.0  0
 8W4  CONST_27  C38   C39  C34  C35     0.00   0.0  0
 8W4  CONST_28  C39   C34  C35  C36     0.00   0.0  0
 8W4  CONST_29  C39   C38  C37  C36     0.00   0.0  0
 8W4  CONST_30  C28   C40  N32  C31     0.00   0.0  0
 8W4  CONST_31  N07   C08  C09  C10   180.00   0.0  0
 8W4  CONST_32  C14   C13  C09  C10     0.00   0.0  0
 8W4  CONST_33  C12   C13  C09  C10   180.00   0.0  0
 8W4  CONST_34  C13   C14  C15  C16   180.00   0.0  0
 8W4  CONST_35  C44   C43  C15  C16   180.00   0.0  0
 8W4  CONST_36  C22   C21  C20  C19   180.00   0.0  0
 8W4  CONST_37  C24   C25  C20  C19   180.00   0.0  0
 8W4  CONST_38  C36   C35  C34  C33   180.00   0.0  0
 8W4  CONST_39  C38   C39  C34  C33   180.00   0.0  0
 8W4  CONST_40  O41   C40  N32  C31   180.00   0.0  0
 8W4  CONST_41  C33   N32  C40  C28   180.00   0.0  0
 8W4  CONST_42  H231  C23  C22  C21   180.00   0.0  0
 8W4  CONST_43  H251  C25  C20  C21   180.00   0.0  0
 8W4  CONST_44  H211  C21  C22  C23   180.00   0.0  0
 8W4  CONST_45  H081  C08  C09  C13   180.00   0.0  0
 8W4  CONST_46  H141  C14  C13  C12   180.00   0.0  0
 8W4  CONST_47  H431  C43  C44  C12   180.00   0.0  0
 8W4  CONST_48  H221  C22  C21  C20   180.00   0.0  0
 8W4  CONST_49  H241  C24  C25  C20   180.00   0.0  0
 8W4  CONST_50  H361  C36  C35  C34   180.00   0.0  0
 8W4  CONST_51  H381  C38  C39  C34   180.00   0.0  0
 8W4  CONST_52  H371  C37  C36  C35   180.00   0.0  0
 8W4  CONST_53  H391  C39  C34  C35   180.00   0.0  0
 8W4  CONST_54  H351  C35  C36  C37   180.00   0.0  0
 8W4  CONST_55  O41   C40  N32  C33     0.00   0.0  0
 8W4  CONST_56  C18   N17  C16  C15   180.00   0.0  0
 8W4  CONST_57  H171  N17  C16  C15     0.00   0.0  0
 8W4  CONST_58  O42   C16  N17  C18     0.00   0.0  0
 8W4  Var_01    C28   N29  C30  C31    63.17  30.0  1
 8W4  Var_02    C40   N32  C31  C30    12.61  30.0  1
 8W4  Var_03    C03   C06  N07  C12    54.38  30.0  1
 8W4  Var_04    S02   N45  C44  C12   -68.42  30.0  1
 8W4  Var_05    N07   C06  C03  S02   -78.33  30.0  1
 8W4  Var_06    C44   N45  S02  C03    59.25  30.0  1
 8W4  Var_07    N45   S02  C03  C06    19.34  30.0  1
 8W4  Var_08    N32   C31  C30  N29   -44.58  30.0  1
 8W4  Var_09    C34   C33  N32  C31    78.48  30.0  3
 8W4  Var_10    C35   C34  C33  N32  -105.92  30.0  2
 8W4  Var_11    C18   C19  C20  C21    97.87  30.0  2
 8W4  Var_12    C08   C09  C10  C11  -104.10  30.0  2
 8W4  Var_13    N17   C16  C15  C14    30.75  30.0  2
 8W4  Var_14    H043  C04  C03  S02    56.20  30.0  3
 8W4  Var_15    H051  C05  C03  S02    55.51  30.0  3
 8W4  Var_16    H463  C46  N45  S02    82.35  30.0  3
 8W4  Var_17    H113  C11  C10  C09    62.34  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
 8W4  chir_01  C28  C26  N29  C40  positiv
 8W4  chir_02  C18  N17  C26  C19  positiv
 8W4  chir_03  C26  O27  C18  C28  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
 8W4  plan-1  C21   0.020
 8W4  plan-1  C23   0.020
 8W4  plan-1  C20   0.020
 8W4  plan-1  C19   0.020
 8W4  plan-1  C24   0.020
 8W4  plan-1  C22   0.020
 8W4  plan-1  C25   0.020
 8W4  plan-1  H211  0.020
 8W4  plan-1  H231  0.020
 8W4  plan-1  H241  0.020
 8W4  plan-1  H221  0.020
 8W4  plan-1  H251  0.020
 8W4  plan-2  C16   0.020
 8W4  plan-2  C15   0.020
 8W4  plan-2  C13   0.020
 8W4  plan-2  C12   0.020
 8W4  plan-2  C06   0.020
 8W4  plan-2  N07   0.020
 8W4  plan-2  C08   0.020
 8W4  plan-2  C09   0.020
 8W4  plan-2  C14   0.020
 8W4  plan-2  C43   0.020
 8W4  plan-2  C44   0.020
 8W4  plan-2  N45   0.020
 8W4  plan-2  H081  0.020
 8W4  plan-2  H141  0.020
 8W4  plan-2  H431  0.020
 8W4  plan-2  C10   0.020
 8W4  plan-3  C33   0.020
 8W4  plan-3  C34   0.020
 8W4  plan-3  C35   0.020
 8W4  plan-3  C36   0.020
 8W4  plan-3  C37   0.020
 8W4  plan-3  C38   0.020
 8W4  plan-3  C39   0.020
 8W4  plan-3  H351  0.020
 8W4  plan-3  H361  0.020
 8W4  plan-3  H371  0.020
 8W4  plan-3  H381  0.020
 8W4  plan-3  H391  0.020
 8W4  plan-4  C16   0.020
 8W4  plan-4  C15   0.020
 8W4  plan-4  C18   0.020
 8W4  plan-4  N17   0.020
 8W4  plan-4  O42   0.020
 8W4  plan-4  H171  0.020
 8W4  plan-5  C31   0.020
 8W4  plan-5  C28   0.020
 8W4  plan-5  N32   0.020
 8W4  plan-5  C33   0.020
 8W4  plan-5  C40   0.020
 8W4  plan-5  O41   0.020
 8W4  plan-6  S02   0.020
 8W4  plan-6  C44   0.020
 8W4  plan-6  N45   0.020
 8W4  plan-6  C46   0.020

