# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 01:24:16 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)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
 4EB  4EB  N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide  ligand  66  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4EB
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
 4EB  C1   C  CH3    0  -0.724  -10.9799   3.4776   1.4701
 4EB  C2   C  CR6    0   0.106   -9.7662   2.8719   0.8276
 4EB  C3   C  CR16   0  -0.311   -8.9481   1.9844   1.5137
 4EB  C4   C  CR16   0  -0.235   -7.8149   1.4449   0.9185
 4EB  C5   C  CR6    0  -0.163   -7.4753   1.7874  -0.3849
 4EB  S6   S  S2     0   0.041   -6.0633   1.1487  -1.2288
 4EB  C7   C  CH2    0  -0.625   -5.2314   0.1509   0.0276
 4EB  C8   C  CH2    0  -0.259   -3.9625  -0.3999  -0.6040
 4EB  N9   N  NH1    0  -0.673   -3.2620  -1.2076   0.3705
 4EB  C10  C  CR6    0   0.435   -2.1156  -1.8429   0.1287
 4EB  C11  C  CR16   0  -0.370   -1.5224  -1.7483  -1.1589
 4EB  C12  C  CR16   0  -0.194   -0.3485  -2.3718  -1.4674
 4EB  C13  C  CR6    0  -0.239    0.3181  -3.1314  -0.4970
 4EB  C14  C  CR16   0  -0.268   -0.2105  -3.2603   0.7632
 4EB  C15  C  CR6    0   0.211   -1.4113  -2.6363   1.0836
 4EB  N16  N  N      1   0.352   -1.8953  -2.8335   2.4206
 4EB  O17  O  O     -1  -0.415   -2.9382  -2.2974   2.7510
 4EB  O18  O  O      0  -0.384   -1.2545  -3.5258   3.1778
 4EB  S19  S  S      0   1.397    1.8352  -3.9038  -0.9016
 4EB  O20  O  OS     0  -0.639    1.8080  -4.3003  -2.2965
 4EB  O21  O  OS     0  -0.622    2.1773  -4.8644   0.1246
 4EB  N22  N  NC1    0  -0.835    2.9628  -2.6580  -0.8714
 4EB  C23  C  C      0   0.585    3.2642  -1.9523   0.2689
 4EB  O24  O  O      0  -0.426    2.7005  -2.1827   1.3171
 4EB  C25  C  CR6    0  -0.049    4.2954  -0.8953   0.1246
 4EB  C26  C  CR16   0  -0.241    4.3395   0.1079   1.0910
 4EB  C27  C  CR16   0  -0.298    5.2807   1.1168   1.0121
 4EB  C28  C  CR6    0   0.099    6.2155   1.1478  -0.0253
 4EB  C29  C  CR16   0  -0.295    6.1749   0.1312  -0.9804
 4EB  C30  C  CR16   0  -0.263    5.2289  -0.8762  -0.9094
 4EB  C31  C  CR6    0   0.077    7.2203   2.2236  -0.1097
 4EB  C32  C  CR16   0  -0.288    8.5128   1.9605  -0.5667
 4EB  C33  C  CR16   0  -0.397    9.4628   2.9655  -0.6532
 4EB  C34  C  CR6    0   0.522    9.1064   4.2467  -0.2787
 4EB  F35  F  F      0  -0.312   10.0198   5.2253  -0.3598
 4EB  C36  C  CR16   0  -0.397    7.8382   4.5496   0.1780
 4EB  C37  C  CR16   0  -0.288    6.9021   3.5311   0.2612
 4EB  C38  C  CR6    0   0.128   -8.2854   2.6812  -1.1043
 4EB  C39  C  CH3    0  -0.741   -7.9485   3.0674  -2.5139
 4EB  C40  C  CR16   0  -0.347   -9.4116   3.2003  -0.4801
 4EB  H4   H  HCH3   0   0.247  -10.7895   4.5073   1.7800
 4EB  H5   H  HCH3   0   0.243  -11.8274   3.5004   0.7846
 4EB  H6   H  HCH3   0   0.243  -11.2805   2.9213   2.3572
 4EB  H1   H  HCR6   0   0.249   -9.1907   1.6994   2.5304
 4EB  H2   H  HCR6   0   0.265   -7.2109   0.7546   1.4909
 4EB  H10  H  HCH2   0   0.293   -4.9857   0.7698   0.8923
 4EB  H11  H  HCH2   0   0.292   -5.8776  -0.6671   0.3513
 4EB  H12  H  HCH2   0   0.266   -4.2186  -0.9994  -1.4822
 4EB  H13  H  HCH2   0   0.265   -3.3286   0.4251  -0.9422
 4EB  H14  H  HNH1   0   0.425   -3.6472  -1.2813   1.2986
 4EB  H16  H  HCR6   0   0.309   -2.0110  -1.1666  -1.9257
 4EB  H15  H  HCR6   0   0.301    0.0526  -2.2664  -2.4666
 4EB  H17  H  HCR6   0   0.317    0.2977  -3.8501   1.5111
 4EB  H18  H  HNC1   0   0.449    3.3045  -2.3675  -1.7792
 4EB  H22  H  HCR6   0   0.270    3.6329   0.1043   1.9098
 4EB  H21  H  HCR6   0   0.266    5.2992   1.8767   1.7824
 4EB  H20  H  HCR6   0   0.269    6.8758   0.1291  -1.8046
 4EB  H19  H  HCR6   0   0.267    5.2506  -1.6488  -1.6669
 4EB  H26  H  HCR6   0   0.270    8.7982   0.9533  -0.8409
 4EB  H25  H  HCR6   0   0.285   10.4654   2.7511  -0.9988
 4EB  H24  H  HCR6   0   0.285    7.5799   5.5628   0.4557
 4EB  H23  H  HCR6   0   0.270    5.9029   3.7722   0.6001
 4EB  H7   H  HCH3   0   0.249   -7.9343   2.1998  -3.1777
 4EB  H8   H  HCH3   0   0.258   -8.6753   3.7745  -2.9101
 4EB  H9   H  HCH3   0   0.249   -6.9628   3.5344  -2.5779
 4EB  H3   H  HCR6   0   0.243  -10.0373   3.8878  -1.0398

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
 4EB  C1   C2   single    1.501  0.020  1.501
 4EB  C1   H4   single    0.970  0.020  1.090
 4EB  C1   H5   single    0.970  0.020  1.090
 4EB  C1   H6   single    0.970  0.020  1.090
 4EB  C2   C3   aromatic  1.388  0.020  1.388
 4EB  C2   C40  aromatic  1.394  0.020  1.394
 4EB  C3   C4   aromatic  1.389  0.020  1.389
 4EB  C3   H1   single    0.930  0.020  1.080
 4EB  C4   C5   aromatic  1.390  0.020  1.390
 4EB  C4   H2   single    0.930  0.020  1.080
 4EB  C5   S6   single    1.765  0.020  1.765
 4EB  C5   C38  aromatic  1.405  0.020  1.405
 4EB  S6   C7   single    1.807  0.020  1.807
 4EB  C7   C8   single    1.521  0.020  1.521
 4EB  C7   H10  single    0.970  0.020  1.090
 4EB  C7   H11  single    0.970  0.020  1.090
 4EB  C8   N9   single    1.447  0.020  1.447
 4EB  C8   H12  single    0.970  0.020  1.090
 4EB  C8   H13  single    0.970  0.020  1.090
 4EB  N9   C10  single    1.333  0.020  1.333
 4EB  N9   H14  single    0.860  0.020  1.020
 4EB  C10  C11  aromatic  1.421  0.020  1.421
 4EB  C10  C15  aromatic  1.427  0.020  1.427
 4EB  C11  C12  aromatic  1.365  0.020  1.365
 4EB  C11  H16  single    0.930  0.020  1.080
 4EB  C12  C13  aromatic  1.401  0.020  1.401
 4EB  C12  H15  single    0.930  0.020  1.080
 4EB  C13  C14  aromatic  1.373  0.020  1.373
 4EB  C13  S19  single    1.750  0.020  1.750
 4EB  C14  C15  aromatic  1.391  0.020  1.391
 4EB  C14  H17  single    0.930  0.020  1.080
 4EB  C15  N16  single    1.436  0.020  1.436
 4EB  N16  O17  single    1.218  0.020  1.218
 4EB  N16  O18  double    1.210  0.020  1.210
 4EB  S19  O20  double    1.450  0.020  1.450
 4EB  S19  O21  double    1.447  0.020  1.447
 4EB  S19  N22  single    1.681  0.020  1.681
 4EB  N22  C23  single    1.374  0.020  1.374
 4EB  N22  H18  single    0.860  0.020  1.020
 4EB  C23  O24  double    1.212  0.020  1.212
 4EB  C23  C25  single    1.484  0.020  1.484
 4EB  C25  C26  aromatic  1.394  0.020  1.394
 4EB  C25  C30  aromatic  1.393  0.020  1.393
 4EB  C26  C27  aromatic  1.382  0.020  1.382
 4EB  C26  H22  single    0.930  0.020  1.080
 4EB  C27  C28  aromatic  1.397  0.020  1.397
 4EB  C27  H21  single    0.930  0.020  1.080
 4EB  C28  C29  aromatic  1.395  0.020  1.395
 4EB  C28  C31  single    1.474  0.020  1.474
 4EB  C29  C30  aromatic  1.384  0.020  1.384
 4EB  C29  H20  single    0.930  0.020  1.080
 4EB  C30  H19  single    0.930  0.020  1.080
 4EB  C31  C32  aromatic  1.396  0.020  1.396
 4EB  C31  C37  aromatic  1.396  0.020  1.396
 4EB  C32  C33  aromatic  1.386  0.020  1.386
 4EB  C32  H26  single    0.930  0.020  1.080
 4EB  C33  C34  aromatic  1.382  0.020  1.382
 4EB  C33  H25  single    0.930  0.020  1.080
 4EB  C34  F35  single    1.341  0.020  1.341
 4EB  C34  C36  aromatic  1.382  0.020  1.382
 4EB  C36  C37  aromatic  1.386  0.020  1.386
 4EB  C36  H24  single    0.930  0.020  1.080
 4EB  C37  H23  single    0.930  0.020  1.080
 4EB  C38  C39  single    1.500  0.020  1.500
 4EB  C38  C40  aromatic  1.388  0.020  1.388
 4EB  C39  H7   single    0.970  0.020  1.090
 4EB  C39  H8   single    0.970  0.020  1.090
 4EB  C39  H9   single    0.970  0.020  1.090
 4EB  C40  H3   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
 4EB  H6   C1   H5   107.95  3.000
 4EB  H6   C1   H4   107.37  3.000
 4EB  H5   C1   H4   107.12  3.000
 4EB  H6   C1   C2   111.44  3.000
 4EB  H5   C1   C2   111.59  3.000
 4EB  H4   C1   C2   111.16  3.000
 4EB  C40  C2   C3   117.66  3.000
 4EB  C40  C2   C1   120.80  3.000
 4EB  C3   C2   C1   121.53  3.000
 4EB  H1   C3   C4   118.86  3.000
 4EB  H1   C3   C2   120.00  3.000
 4EB  C4   C3   C2   121.15  3.000
 4EB  H2   C4   C5   121.15  3.000
 4EB  H2   C4   C3   118.48  3.000
 4EB  C5   C4   C3   120.37  3.000
 4EB  C38  C5   S6   116.54  3.000
 4EB  C38  C5   C4   119.75  3.000
 4EB  S6   C5   C4   123.70  3.000
 4EB  C7   S6   C5   103.63  3.000
 4EB  H11  C7   H10  108.86  3.000
 4EB  H11  C7   C8   110.23  3.000
 4EB  H10  C7   C8   110.28  3.000
 4EB  H11  C7   S6   110.33  3.000
 4EB  H10  C7   S6   109.96  3.000
 4EB  C8   C7   S6   107.18  3.000
 4EB  H13  C8   H12  107.51  3.000
 4EB  H13  C8   N9   110.41  3.000
 4EB  H12  C8   N9   110.38  3.000
 4EB  H13  C8   C7   109.80  3.000
 4EB  H12  C8   C7   109.67  3.000
 4EB  N9   C8   C7   109.06  3.000
 4EB  H14  N9   C10  117.45  3.000
 4EB  H14  N9   C8   118.44  3.000
 4EB  C10  N9   C8   124.09  3.000
 4EB  C15  C10  C11  115.93  3.000
 4EB  C15  C10  N9   124.62  3.000
 4EB  C11  C10  N9   119.46  3.000
 4EB  H16  C11  C12  118.37  3.000
 4EB  H16  C11  C10  119.38  3.000
 4EB  C12  C11  C10  122.25  3.000
 4EB  H15  C12  C13  121.07  3.000
 4EB  H15  C12  C11  118.89  3.000
 4EB  C13  C12  C11  120.04  3.000
 4EB  S19  C13  C14  120.31  3.000
 4EB  S19  C13  C12  119.45  3.000
 4EB  C14  C13  C12  120.24  3.000
 4EB  H17  C14  C15  119.47  3.000
 4EB  H17  C14  C13  120.40  3.000
 4EB  C15  C14  C13  120.12  3.000
 4EB  N16  C15  C14  116.36  3.000
 4EB  N16  C15  C10  122.21  3.000
 4EB  C14  C15  C10  121.43  3.000
 4EB  O18  N16  O17  122.39  3.000
 4EB  O18  N16  C15  118.88  3.000
 4EB  O17  N16  C15  118.73  3.000
 4EB  N22  S19  O21  108.72  3.000
 4EB  N22  S19  O20  103.44  3.000
 4EB  O21  S19  O20  120.34  3.000
 4EB  N22  S19  C13  104.50  3.000
 4EB  O21  S19  C13  109.52  3.000
 4EB  O20  S19  C13  109.07  3.000
 4EB  H18  N22  C23  121.50  3.000
 4EB  H18  N22  S19  115.03  3.000
 4EB  C23  N22  S19  122.87  3.000
 4EB  C25  C23  O24  122.87  3.000
 4EB  C25  C23  N22  115.95  3.000
 4EB  O24  C23  N22  121.18  3.000
 4EB  C30  C25  C26  118.92  3.000
 4EB  C30  C25  C23  123.20  3.000
 4EB  C26  C25  C23  117.86  3.000
 4EB  H22  C26  C27  119.38  3.000
 4EB  H22  C26  C25  120.13  3.000
 4EB  C27  C26  C25  120.50  3.000
 4EB  H21  C27  C28  120.11  3.000
 4EB  H21  C27  C26  118.93  3.000
 4EB  C28  C27  C26  120.96  3.000
 4EB  C31  C28  C29  120.81  3.000
 4EB  C31  C28  C27  120.99  3.000
 4EB  C29  C28  C27  118.21  3.000
 4EB  H20  C29  C30  118.72  3.000
 4EB  H20  C29  C28  120.26  3.000
 4EB  C30  C29  C28  121.01  3.000
 4EB  H19  C30  C29  118.04  3.000
 4EB  H19  C30  C25  121.54  3.000
 4EB  C29  C30  C25  120.41  3.000
 4EB  C37  C31  C32  118.33  3.000
 4EB  C37  C31  C28  120.85  3.000
 4EB  C32  C31  C28  120.81  3.000
 4EB  H26  C32  C33  118.58  3.000
 4EB  H26  C32  C31  120.17  3.000
 4EB  C33  C32  C31  121.24  3.000
 4EB  H25  C33  C34  120.63  3.000
 4EB  H25  C33  C32  120.76  3.000
 4EB  C34  C33  C32  118.60  3.000
 4EB  C36  C34  F35  119.03  3.000
 4EB  C36  C34  C33  121.99  3.000
 4EB  F35  C34  C33  118.98  3.000
 4EB  H24  C36  C37  120.77  3.000
 4EB  H24  C36  C34  120.62  3.000
 4EB  C37  C36  C34  118.60  3.000
 4EB  H23  C37  C36  118.60  3.000
 4EB  H23  C37  C31  120.16  3.000
 4EB  C36  C37  C31  121.23  3.000
 4EB  C40  C38  C39  120.57  3.000
 4EB  C40  C38  C5   118.39  3.000
 4EB  C39  C38  C5   121.04  3.000
 4EB  H9   C39  H8   107.66  3.000
 4EB  H9   C39  H7   106.98  3.000
 4EB  H8   C39  H7   107.66  3.000
 4EB  H9   C39  C38  111.58  3.000
 4EB  H8   C39  C38  111.05  3.000
 4EB  H7   C39  C38  111.68  3.000
 4EB  H3   C40  C38  118.21  3.000
 4EB  H3   C40  C2   119.11  3.000
 4EB  C38  C40  C2   122.68  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
 4EB  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 4EB  CONST_02  C5   C38  C40  C2      0.00   0.0  0
 4EB  CONST_03  C38  C40  C2   C3      0.00   0.0  0
 4EB  CONST_04  C38  C5   C4   C3      0.00   0.0  0
 4EB  CONST_05  C40  C2   C3   C4      0.00   0.0  0
 4EB  CONST_06  C40  C38  C5   C4      0.00   0.0  0
 4EB  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 4EB  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 4EB  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 4EB  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 4EB  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 4EB  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 4EB  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 4EB  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 4EB  CONST_15  C29  C30  C25  C26     0.00   0.0  0
 4EB  CONST_16  C29  C28  C27  C26     0.00   0.0  0
 4EB  CONST_17  C31  C28  C27  C26   180.00   0.0  0
 4EB  CONST_18  C30  C25  C26  C27     0.00   0.0  0
 4EB  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 4EB  CONST_22  C33  C32  C31  C28   180.00   0.0  0
 4EB  CONST_23  C36  C37  C31  C28   180.00   0.0  0
 4EB  CONST_26  C31  C28  C29  C30   180.00   0.0  0
 4EB  CONST_27  C34  C33  C32  C31     0.00   0.0  0
 4EB  CONST_28  C34  C36  C37  C31     0.00   0.0  0
 4EB  CONST_29  C36  C37  C31  C32     0.00   0.0  0
 4EB  CONST_30  C36  C34  C33  C32     0.00   0.0  0
 4EB  CONST_31  C37  C31  C32  C33     0.00   0.0  0
 4EB  CONST_32  C37  C36  C34  C33     0.00   0.0  0
 4EB  CONST_33  C4   C3   C2   C1    180.00   0.0  0
 4EB  CONST_34  C38  C40  C2   C1    180.00   0.0  0
 4EB  CONST_35  C39  C38  C40  C2    180.00   0.0  0
 4EB  CONST_36  S6   C5   C4   C3    180.00   0.0  0
 4EB  CONST_37  C39  C38  C5   C4    180.00   0.0  0
 4EB  CONST_38  C40  C38  C5   S6    180.00   0.0  0
 4EB  CONST_39  C12  C11  C10  N9    180.00   0.0  0
 4EB  CONST_40  C14  C15  C10  N9    180.00   0.0  0
 4EB  CONST_41  N16  C15  C10  C11   180.00   0.0  0
 4EB  CONST_42  S19  C13  C12  C11   180.00   0.0  0
 4EB  CONST_43  N16  C15  C14  C13   180.00   0.0  0
 4EB  CONST_44  S19  C13  C14  C15   180.00   0.0  0
 4EB  CONST_45  C27  C26  C25  C23   180.00   0.0  0
 4EB  CONST_46  C29  C30  C25  C23   180.00   0.0  0
 4EB  CONST_47  F35  C34  C33  C32   180.00   0.0  0
 4EB  CONST_48  C37  C36  C34  F35   180.00   0.0  0
 4EB  CONST_49  H2   C4   C3   C2    180.00   0.0  0
 4EB  CONST_50  H3   C40  C2   C3    180.00   0.0  0
 4EB  CONST_51  H1   C3   C4   C5    180.00   0.0  0
 4EB  CONST_52  H15  C12  C11  C10   180.00   0.0  0
 4EB  CONST_53  H17  C14  C15  C10   180.00   0.0  0
 4EB  CONST_54  H16  C11  C12  C13   180.00   0.0  0
 4EB  CONST_55  H21  C27  C26  C25   180.00   0.0  0
 4EB  CONST_56  H20  C29  C30  C25   180.00   0.0  0
 4EB  CONST_57  H19  C30  C25  C26   180.00   0.0  0
 4EB  CONST_58  H22  C26  C27  C28   180.00   0.0  0
 4EB  CONST_59  H26  C32  C31  C28     0.00   0.0  0
 4EB  CONST_60  H23  C37  C31  C28     0.00   0.0  0
 4EB  CONST_61  H25  C33  C32  C31   180.00   0.0  0
 4EB  CONST_62  H24  C36  C37  C31   180.00   0.0  0
 4EB  CONST_63  C11  C10  N9   C8      0.00   0.0  0
 4EB  CONST_64  C15  C10  N9   C8    180.00   0.0  0
 4EB  CONST_65  O17  N16  C15  C10     0.00   0.0  0
 4EB  CONST_66  O18  N16  C15  C10   180.00   0.0  0
 4EB  CONST_67  O17  N16  C15  C14   180.00   0.0  0
 4EB  CONST_68  O18  N16  C15  C14     0.00   0.0  0
 4EB  CONST_69  H14  N9   C10  C11   180.00   0.0  0
 4EB  CONST_70  C25  C23  N22  S19   180.00   0.0  0
 4EB  CONST_71  H18  N22  C23  C25     0.00   0.0  0
 4EB  CONST_72  O24  C23  N22  S19     0.00   0.0  0
 4EB  Var_01    C38  C5   S6   C7    176.32  30.0  2
 4EB  Var_02    O20  S19  C13  C12   -33.35  30.0  2
 4EB  Var_03    C26  C25  C23  N22   160.07  30.0  2
 4EB  Var_04    H4   C1   C2   C3    102.42  30.0  2
 4EB  Var_05    H7   C39  C38  C5     60.49  30.0  2
 4EB  Var_06    C8   C7   S6   C5   -177.85  30.0  3
 4EB  Var_07    C10  N9   C8   C7    179.48  30.0  3
 4EB  Var_08    C23  N22  S19  C13    63.40  30.0  3
 4EB  Var_09    N9   C8   C7   S6    179.98  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
 4EB  plan-1  C1   0.020
 4EB  plan-1  C2   0.020
 4EB  plan-1  C3   0.020
 4EB  plan-1  C4   0.020
 4EB  plan-1  C5   0.020
 4EB  plan-1  S6   0.020
 4EB  plan-1  C38  0.020
 4EB  plan-1  C39  0.020
 4EB  plan-1  C40  0.020
 4EB  plan-1  H1   0.020
 4EB  plan-1  H2   0.020
 4EB  plan-1  H3   0.020
 4EB  plan-2  N9   0.020
 4EB  plan-2  C10  0.020
 4EB  plan-2  C11  0.020
 4EB  plan-2  C12  0.020
 4EB  plan-2  C13  0.020
 4EB  plan-2  C14  0.020
 4EB  plan-2  C15  0.020
 4EB  plan-2  N16  0.020
 4EB  plan-2  S19  0.020
 4EB  plan-2  H16  0.020
 4EB  plan-2  H15  0.020
 4EB  plan-2  H17  0.020
 4EB  plan-3  C23  0.020
 4EB  plan-3  C25  0.020
 4EB  plan-3  C26  0.020
 4EB  plan-3  C27  0.020
 4EB  plan-3  C28  0.020
 4EB  plan-3  C29  0.020
 4EB  plan-3  C30  0.020
 4EB  plan-3  C31  0.020
 4EB  plan-3  H22  0.020
 4EB  plan-3  H21  0.020
 4EB  plan-3  H20  0.020
 4EB  plan-3  H19  0.020
 4EB  plan-4  C28  0.020
 4EB  plan-4  C31  0.020
 4EB  plan-4  C32  0.020
 4EB  plan-4  C33  0.020
 4EB  plan-4  C34  0.020
 4EB  plan-4  F35  0.020
 4EB  plan-4  C36  0.020
 4EB  plan-4  C37  0.020
 4EB  plan-4  H26  0.020
 4EB  plan-4  H25  0.020
 4EB  plan-4  H24  0.020
 4EB  plan-4  H23  0.020
 4EB  plan-5  S19  0.020
 4EB  plan-5  N22  0.020
 4EB  plan-5  C23  0.020
 4EB  plan-5  O24  0.020
 4EB  plan-5  C25  0.020
 4EB  plan-5  H18  0.020
 4EB  plan-6  C8   0.020
 4EB  plan-6  N9   0.020
 4EB  plan-6  C10  0.020
 4EB  plan-6  H14  0.020
 4EB  plan-7  C15  0.020
 4EB  plan-7  N16  0.020
 4EB  plan-7  O17  0.020
 4EB  plan-7  O18  0.020

