# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 10:56:46 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@H](C)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
 5E7  5E7  N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide  ligand  98  49  .  2023-02-02  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5E7
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
 5E7  C01  C  CH3   0  -0.548  -5.2005   3.6316  -1.8232
 5E7  N02  N  N     0  -0.686  -5.2817   2.6324  -0.7595
 5E7  S03  S  S     0   1.330  -5.6250   3.2359   0.7697
 5E7  O04  O  OS    0  -0.649  -5.0010   4.5405   0.9469
 5E7  C05  C  CH3   0  -0.787  -7.3821   3.4609   0.6948
 5E7  O06  O  OS    0  -0.648  -5.3181   2.1831   1.7247
 5E7  C07  C  CR6   0   0.352  -4.3557   1.5539  -0.8036
 5E7  C08  C  CR16  0  -0.279  -3.0178   1.7757  -1.0877
 5E7  C09  C  CR6   0  -0.008  -2.1242   0.7127  -1.1076
 5E7  C10  C  C     0   0.538  -0.6851   1.0419  -1.3495
 5E7  N11  N  NH1   0  -0.641   0.1961   0.2975  -0.6522
 5E7  C12  C  CH1   0  -0.094   1.5725   0.7025  -0.4440
 5E7  C13  C  CH2   0  -0.542   1.7098   1.4027   0.9240
 5E7  C14  C  CR6   0   0.138   0.6876   2.4946   1.0741
 5E7  C15  C  CR16  0  -0.291   0.9175   3.7658   0.5542
 5E7  C16  C  CR16  0  -0.241  -0.0734   4.7371   0.5837
 5E7  C17  C  CR16  0  -0.273  -1.3196   4.4483   1.1261
 5E7  C18  C  CR16  0  -0.231  -1.5553   3.1915   1.6655
 5E7  C19  C  CR16  0  -0.317  -0.5552   2.2287   1.6450
 5E7  C20  C  CH1   0   0.042   2.4875  -0.5034  -0.6203
 5E7  O21  O  OH1   0  -0.681   2.1429  -1.4871   0.3247
 5E7  C22  C  CH2   0  -0.304   3.9681  -0.1620  -0.5118
 5E7  N23  N  NH1   0  -0.608   4.7173  -1.3954  -0.6821
 5E7  C24  C  CH1   0  -0.245   6.1059  -1.3325  -0.2893
 5E7  C25  C  CH1   0   0.041   6.7401  -2.7318  -0.3731
 5E7  O26  O  OH1   0  -0.662   8.1401  -2.6454  -0.2140
 5E7  C27  C  CH3   0  -0.685   6.1124  -3.6997   0.6145
 5E7  C28  C  C     0   0.561   6.9048  -0.3754  -1.1761
 5E7  N29  N  NH1   0  -0.636   7.6633   0.5245  -0.5442
 5E7  C30  C  CH2   0  -0.221   8.5006   1.4776  -1.2429
 5E7  C31  C  CH1   0  -0.298   9.1845   2.4391  -0.2770
 5E7  C32  C  CH3   0  -0.653  10.1351   3.3423  -1.0544
 5E7  C33  C  CH3   0  -0.652   8.1757   3.2687   0.5130
 5E7  O34  O  O     0  -0.509   6.8192  -0.4385  -2.3971
 5E7  O35  O  O     0  -0.470  -0.3681   1.9491  -2.1008
 5E7  C36  C  CR16  0  -0.359  -2.5774  -0.5749  -0.8521
 5E7  C37  C  CR6   0  -0.019  -3.9247  -0.8030  -0.5856
 5E7  C38  C  C     0   0.540  -4.4674  -2.1763  -0.3392
 5E7  N39  N  NH1   0  -0.642  -3.6223  -3.0330   0.2564
 5E7  C40  C  CH1   0  -0.178  -3.9791  -4.4067   0.5843
 5E7  C41  C  CH3   0  -0.645  -4.6801  -4.4963   1.9372
 5E7  C42  C  CR6   0   0.151  -2.7388  -5.2676   0.5091
 5E7  C43  C  CR16  0  -0.321  -2.6060  -6.2179  -0.4979
 5E7  C44  C  CR16  0  -0.238  -1.4663  -7.0073  -0.5846
 5E7  C45  C  CR16  0  -0.267  -0.4386  -6.8484   0.3344
 5E7  C46  C  CR16  0  -0.237  -0.5599  -5.8996   1.3421
 5E7  C47  C  CR16  0  -0.307  -1.7036  -5.1188   1.4307
 5E7  O48  O  O     0  -0.484  -5.6074  -2.4716  -0.6681
 5E7  C49  C  CR16  0  -0.287  -4.8136   0.2638  -0.5768
 5E7  H1   H  HCH3  0   0.251  -4.3230   4.2752  -1.7517
 5E7  H2   H  HCH3  0   0.275  -5.1796   3.1064  -2.7749
 5E7  H3   H  HCH3  0   0.266  -6.0903   4.2588  -1.8182
 5E7  H4   H  HCH3  0   0.295  -7.6352   4.1702  -0.0896
 5E7  H5   H  HCH3  0   0.298  -7.8538   2.5011   0.5028
 5E7  H6   H  HCH3  0   0.309  -7.7012   3.8552   1.6579
 5E7  H7   H  HCR6  0   0.279  -2.6544   2.7788  -1.2690
 5E7  H8   H  HNH1  0   0.396  -0.1743  -0.3511   0.0251
 5E7  H9   H  HCH1  0   0.271   1.8175   1.4194  -1.2290
 5E7  H10  H  HCH2  0   0.255   1.5961   0.6669   1.7232
 5E7  H11  H  HCH2  0   0.260   2.7168   1.8162   1.0089
 5E7  H12  H  HCR6  0   0.241   1.8798   3.9976   0.1119
 5E7  H13  H  HCR6  0   0.250   0.1247   5.7185   0.1714
 5E7  H14  H  HCR6  0   0.249  -2.1040   5.1936   1.1251
 5E7  H15  H  HCR6  0   0.243  -2.5258   2.9515   2.0811
 5E7  H16  H  HCR6  0   0.245  -0.7502   1.2495   2.0683
 5E7  H17  H  HCH1  0   0.217   2.3096  -0.8755  -1.6427
 5E7  H18  H  HOH1  0   0.446   2.8965  -2.0942   0.3488
 5E7  H19  H  HCH2  0   0.222   4.2217   0.6195  -1.2406
 5E7  H20  H  HCH2  0   0.239   4.1972   0.2343   0.4809
 5E7  H21  H  HNH1  0   0.352   4.6591  -1.6937  -1.6504
 5E7  H23  H  HCH1  0   0.253   6.1439  -0.9965   0.7552
 5E7  H24  H  HCH1  0   0.230   6.5867  -3.1057  -1.3908
 5E7  H25  H  HOH1  0   0.444   8.3300  -2.4048   0.6997
 5E7  H26  H  HCH3  0   0.235   5.0366  -3.7693   0.4639
 5E7  H27  H  HCH3  0   0.239   6.5357  -4.6976   0.4966
 5E7  H28  H  HCH3  0   0.223   6.2865  -3.3753   1.6438
 5E7  H29  H  HCH2  0   0.237   9.2562   0.9467  -1.8303
 5E7  H30  H  HCH1  0   0.232   9.7790   1.8460   0.4281
 5E7  H31  H  HCH3  0   0.219   9.5875   3.9736  -1.7584
 5E7  H32  H  HCH3  0   0.234  10.6853   3.9995  -0.3807
 5E7  H33  H  HCH3  0   0.230  10.8651   2.7637  -1.6225
 5E7  H34  H  HCH3  0   0.227   7.5145   2.6530   1.1243
 5E7  H35  H  HCH3  0   0.233   8.6853   3.9609   1.1849
 5E7  H36  H  HCH3  0   0.220   7.5498   3.8580  -0.1608
 5E7  H37  H  HCR6  0   0.271  -1.8887  -1.4092  -0.9127
 5E7  H38  H  HNH1  0   0.406  -2.7693  -2.6740   0.6557
 5E7  H39  H  HCH1  0   0.269  -4.6749  -4.7450  -0.1849
 5E7  H40  H  HCH3  0   0.227  -4.0476  -4.1244   2.7441
 5E7  H41  H  HCH3  0   0.243  -5.5962  -3.9059   1.9284
 5E7  H42  H  HCH3  0   0.239  -4.9437  -5.5299   2.1610
 5E7  H43  H  HCR6  0   0.255  -3.4017  -6.3450  -1.2223
 5E7  H44  H  HCR6  0   0.258  -1.3816  -7.7442  -1.3727
 5E7  H45  H  HCR6  0   0.258   0.4518  -7.4601   0.2679
 5E7  H46  H  HCR6  0   0.258   0.2370  -5.7677   2.0624
 5E7  H47  H  HCR6  0   0.256  -1.7813  -4.3901   2.2295
 5E7  H48  H  HCR6  0   0.272  -5.8656   0.0957  -0.3890
 5E7  H22  H  HNH1  0   0.399   7.7210   0.4858   0.4606
 5E7  H49  H  HCH2  0   0.228   7.8895   2.0466  -1.9506

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
 5E7  C45  C44  aromatic  1.388  0.020  1.388
 5E7  C45  C46  aromatic  1.389  0.020  1.389
 5E7  C44  C43  aromatic  1.389  0.020  1.389
 5E7  C46  C47  aromatic  1.388  0.020  1.388
 5E7  C43  C42  aromatic  1.391  0.020  1.391
 5E7  C47  C42  aromatic  1.394  0.020  1.394
 5E7  C42  C40  single    1.512  0.020  1.512
 5E7  C40  C41  single    1.526  0.020  1.526
 5E7  C40  N39  single    1.457  0.020  1.457
 5E7  N23  C24  single    1.445  0.020  1.445
 5E7  N23  C22  single    1.453  0.020  1.453
 5E7  O21  C20  single    1.407  0.020  1.407
 5E7  N39  C38  single    1.343  0.020  1.343
 5E7  C20  C22  single    1.523  0.020  1.523
 5E7  C20  C12  single    1.524  0.020  1.524
 5E7  C24  C25  single    1.539  0.020  1.539
 5E7  C24  C28  single    1.530  0.020  1.530
 5E7  C15  C16  aromatic  1.388  0.020  1.388
 5E7  C15  C14  aromatic  1.393  0.020  1.393
 5E7  O06  S03  double    1.454  0.020  1.454
 5E7  C13  C12  single    1.543  0.020  1.543
 5E7  C13  C14  single    1.503  0.020  1.503
 5E7  C25  C27  single    1.519  0.020  1.519
 5E7  C25  O26  single    1.412  0.020  1.412
 5E7  C38  O48  double    1.223  0.020  1.223
 5E7  C38  C37  single    1.497  0.020  1.497
 5E7  C12  N11  single    1.450  0.020  1.450
 5E7  N11  C10  single    1.348  0.020  1.348
 5E7  C16  C17  aromatic  1.389  0.020  1.389
 5E7  C14  C19  aromatic  1.393  0.020  1.393
 5E7  C37  C36  aromatic  1.392  0.020  1.392
 5E7  C37  C49  aromatic  1.389  0.020  1.389
 5E7  C36  C09  aromatic  1.389  0.020  1.389
 5E7  C32  C31  single    1.524  0.020  1.524
 5E7  N29  C28  single    1.336  0.020  1.336
 5E7  N29  C30  single    1.448  0.020  1.448
 5E7  C28  O34  double    1.226  0.020  1.226
 5E7  C49  C07  aromatic  1.388  0.020  1.388
 5E7  S03  O04  double    1.457  0.020  1.457
 5E7  S03  N02  single    1.679  0.020  1.679
 5E7  S03  C05  single    1.773  0.020  1.773
 5E7  C09  C10  single    1.496  0.020  1.496
 5E7  C09  C08  aromatic  1.389  0.020  1.389
 5E7  C10  O35  double    1.220  0.020  1.220
 5E7  C07  C08  aromatic  1.386  0.020  1.386
 5E7  C07  N02  single    1.422  0.020  1.422
 5E7  C17  C18  aromatic  1.388  0.020  1.388
 5E7  C19  C18  aromatic  1.388  0.020  1.388
 5E7  C31  C30  single    1.525  0.020  1.525
 5E7  C31  C33  single    1.526  0.020  1.526
 5E7  N02  C01  single    1.462  0.020  1.462
 5E7  C01  H1   single    0.970  0.020  1.090
 5E7  C01  H2   single    0.970  0.020  1.090
 5E7  C01  H3   single    0.970  0.020  1.090
 5E7  C05  H4   single    0.970  0.020  1.090
 5E7  C05  H5   single    0.970  0.020  1.090
 5E7  C05  H6   single    0.970  0.020  1.090
 5E7  C08  H7   single    0.930  0.020  1.080
 5E7  N11  H8   single    0.890  0.020  1.040
 5E7  C12  H9   single    0.970  0.020  1.090
 5E7  C13  H10  single    0.970  0.020  1.090
 5E7  C13  H11  single    0.970  0.020  1.090
 5E7  C15  H12  single    0.930  0.020  1.080
 5E7  C16  H13  single    0.930  0.020  1.080
 5E7  C17  H14  single    0.930  0.020  1.080
 5E7  C18  H15  single    0.930  0.020  1.080
 5E7  C19  H16  single    0.930  0.020  1.080
 5E7  C20  H17  single    0.970  0.020  1.090
 5E7  O21  H18  single    0.850  0.020  0.980
 5E7  C22  H19  single    0.970  0.020  1.090
 5E7  C22  H20  single    0.970  0.020  1.090
 5E7  N23  H21  single    0.890  0.020  1.040
 5E7  C24  H23  single    0.970  0.020  1.090
 5E7  C25  H24  single    0.970  0.020  1.090
 5E7  O26  H25  single    0.850  0.020  0.980
 5E7  C27  H26  single    0.970  0.020  1.090
 5E7  C27  H27  single    0.970  0.020  1.090
 5E7  C27  H28  single    0.970  0.020  1.090
 5E7  C30  H29  single    0.970  0.020  1.090
 5E7  C31  H30  single    0.970  0.020  1.090
 5E7  C32  H31  single    0.970  0.020  1.090
 5E7  C32  H32  single    0.970  0.020  1.090
 5E7  C32  H33  single    0.970  0.020  1.090
 5E7  C33  H34  single    0.970  0.020  1.090
 5E7  C33  H35  single    0.970  0.020  1.090
 5E7  C33  H36  single    0.970  0.020  1.090
 5E7  C36  H37  single    0.930  0.020  1.080
 5E7  N39  H38  single    0.860  0.020  1.020
 5E7  C40  H39  single    0.970  0.020  1.090
 5E7  C41  H40  single    0.970  0.020  1.090
 5E7  C41  H41  single    0.970  0.020  1.090
 5E7  C41  H42  single    0.970  0.020  1.090
 5E7  C43  H43  single    0.930  0.020  1.080
 5E7  C44  H44  single    0.930  0.020  1.080
 5E7  C45  H45  single    0.930  0.020  1.080
 5E7  C46  H46  single    0.930  0.020  1.080
 5E7  C47  H47  single    0.930  0.020  1.080
 5E7  C49  H48  single    0.930  0.020  1.080
 5E7  N29  H22  single    0.860  0.020  1.020
 5E7  C30  H49  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
 5E7  H3   C01  H2   107.34  3.000
 5E7  H3   C01  H1   108.50  3.000
 5E7  H2   C01  H1   109.09  3.000
 5E7  H3   C01  N02  110.19  3.000
 5E7  H2   C01  N02  107.93  3.000
 5E7  H1   C01  N02  113.60  3.000
 5E7  C07  N02  S03  115.71  3.000
 5E7  C07  N02  C01  117.37  3.000
 5E7  S03  N02  C01  115.36  3.000
 5E7  O06  S03  C05  109.20  3.000
 5E7  C05  S03  O04  108.42  3.000
 5E7  O06  S03  O04  118.55  3.000
 5E7  C05  S03  N02  102.11  3.000
 5E7  O04  S03  N02  110.18  3.000
 5E7  O06  S03  N02  107.14  3.000
 5E7  H6   C05  H5   110.43  3.000
 5E7  H6   C05  H4   109.49  3.000
 5E7  H5   C05  H4   110.34  3.000
 5E7  H6   C05  S03  107.41  3.000
 5E7  H5   C05  S03  109.00  3.000
 5E7  H4   C05  S03  110.12  3.000
 5E7  C49  C07  C08  120.06  3.000
 5E7  C08  C07  N02  120.90  3.000
 5E7  C49  C07  N02  119.02  3.000
 5E7  H7   C08  C09  119.41  3.000
 5E7  H7   C08  C07  120.46  3.000
 5E7  C09  C08  C07  120.11  3.000
 5E7  C36  C09  C10  123.21  3.000
 5E7  C10  C09  C08  116.92  3.000
 5E7  C36  C09  C08  119.81  3.000
 5E7  O35  C10  N11  124.02  3.000
 5E7  O35  C10  C09  120.88  3.000
 5E7  N11  C10  C09  115.07  3.000
 5E7  H8   N11  C12  115.59  3.000
 5E7  H8   N11  C10  117.56  3.000
 5E7  C12  N11  C10  122.73  3.000
 5E7  H9   C12  C20  107.57  3.000
 5E7  H9   C12  C13  108.65  3.000
 5E7  C20  C12  C13  114.10  3.000
 5E7  H9   C12  N11  107.06  3.000
 5E7  C13  C12  N11  109.79  3.000
 5E7  C20  C12  N11  109.41  3.000
 5E7  H11  C13  H10  107.10  3.000
 5E7  H11  C13  C14  110.14  3.000
 5E7  H10  C13  C14  110.21  3.000
 5E7  H11  C13  C12  108.83  3.000
 5E7  H10  C13  C12  109.50  3.000
 5E7  C14  C13  C12  110.96  3.000
 5E7  C19  C14  C15  118.33  3.000
 5E7  C19  C14  C13  120.59  3.000
 5E7  C15  C14  C13  120.90  3.000
 5E7  H12  C15  C16  119.52  3.000
 5E7  H12  C15  C14  119.61  3.000
 5E7  C16  C15  C14  120.87  3.000
 5E7  H13  C16  C17  120.07  3.000
 5E7  H13  C16  C15  119.71  3.000
 5E7  C17  C16  C15  120.21  3.000
 5E7  H14  C17  C18  120.07  3.000
 5E7  H14  C17  C16  120.45  3.000
 5E7  C18  C17  C16  119.49  3.000
 5E7  H15  C18  C19  119.84  3.000
 5E7  H15  C18  C17  120.14  3.000
 5E7  C19  C18  C17  120.00  3.000
 5E7  H16  C19  C18  119.40  3.000
 5E7  H16  C19  C14  119.52  3.000
 5E7  C18  C19  C14  121.08  3.000
 5E7  H17  C20  C22  107.37  3.000
 5E7  H17  C20  O21  110.32  3.000
 5E7  C22  C20  O21  110.29  3.000
 5E7  H17  C20  C12  106.11  3.000
 5E7  C22  C20  C12  113.46  3.000
 5E7  O21  C20  C12  109.17  3.000
 5E7  H18  O21  C20  105.34  3.000
 5E7  H20  C22  H19  107.23  3.000
 5E7  H20  C22  N23  107.83  3.000
 5E7  H19  C22  N23  114.03  3.000
 5E7  H20  C22  C20  110.47  3.000
 5E7  H19  C22  C20  109.67  3.000
 5E7  N23  C22  C20  107.61  3.000
 5E7  H21  N23  C24  109.11  3.000
 5E7  H21  N23  C22  109.37  3.000
 5E7  C24  N23  C22  115.26  3.000
 5E7  H23  C24  C28  109.99  3.000
 5E7  H23  C24  C25  108.41  3.000
 5E7  C28  C24  C25  108.79  3.000
 5E7  H23  C24  N23  107.78  3.000
 5E7  C28  C24  N23  111.82  3.000
 5E7  C25  C24  N23  109.99  3.000
 5E7  H24  C25  C27  109.21  3.000
 5E7  H24  C25  O26  105.34  3.000
 5E7  C27  C25  O26  112.06  3.000
 5E7  H24  C25  C24  107.66  3.000
 5E7  O26  C25  C24  110.30  3.000
 5E7  C27  C25  C24  111.96  3.000
 5E7  H25  O26  C25  108.51  3.000
 5E7  H28  C27  H27  108.15  3.000
 5E7  H28  C27  H26  107.86  3.000
 5E7  H27  C27  H26  108.07  3.000
 5E7  H28  C27  C25  110.94  3.000
 5E7  H27  C27  C25  110.64  3.000
 5E7  H26  C27  C25  111.05  3.000
 5E7  O34  C28  N29  123.07  3.000
 5E7  O34  C28  C24  120.58  3.000
 5E7  N29  C28  C24  116.34  3.000
 5E7  H22  N29  C30  118.25  3.000
 5E7  H22  N29  C28  118.59  3.000
 5E7  C30  N29  C28  122.92  3.000
 5E7  H49  C30  H29  106.89  3.000
 5E7  H49  C30  C31  109.40  3.000
 5E7  H29  C30  C31  109.65  3.000
 5E7  H49  C30  N29  109.34  3.000
 5E7  H29  C30  N29  109.80  3.000
 5E7  C31  C30  N29  111.64  3.000
 5E7  H30  C31  C33  108.63  3.000
 5E7  H30  C31  C32  108.08  3.000
 5E7  C33  C31  C32  110.73  3.000
 5E7  H30  C31  C30  108.02  3.000
 5E7  C33  C31  C30  111.97  3.000
 5E7  C32  C31  C30  109.29  3.000
 5E7  H33  C32  H32  107.68  3.000
 5E7  H33  C32  H31  107.83  3.000
 5E7  H32  C32  H31  107.63  3.000
 5E7  H33  C32  C31  111.63  3.000
 5E7  H32  C32  C31  110.90  3.000
 5E7  H31  C32  C31  111.00  3.000
 5E7  H36  C33  H35  107.78  3.000
 5E7  H36  C33  H34  107.63  3.000
 5E7  H35  C33  H34  107.22  3.000
 5E7  H36  C33  C31  110.65  3.000
 5E7  H35  C33  C31  110.79  3.000
 5E7  H34  C33  C31  112.57  3.000
 5E7  H37  C36  C37  119.97  3.000
 5E7  H37  C36  C09  119.75  3.000
 5E7  C37  C36  C09  120.19  3.000
 5E7  C49  C37  C38  118.14  3.000
 5E7  C49  C37  C36  119.66  3.000
 5E7  C38  C37  C36  122.19  3.000
 5E7  O48  C38  N39  123.51  3.000
 5E7  O48  C38  C37  121.02  3.000
 5E7  N39  C38  C37  115.47  3.000
 5E7  H38  N39  C40  117.00  3.000
 5E7  H38  N39  C38  118.76  3.000
 5E7  C40  N39  C38  123.19  3.000
 5E7  H39  C40  C42  108.16  3.000
 5E7  H39  C40  C41  108.29  3.000
 5E7  C42  C40  C41  112.80  3.000
 5E7  H39  C40  N39  106.85  3.000
 5E7  C41  C40  N39  111.56  3.000
 5E7  C42  C40  N39  108.96  3.000
 5E7  H42  C41  H41  108.19  3.000
 5E7  H42  C41  H40  108.16  3.000
 5E7  H41  C41  H40  107.98  3.000
 5E7  H42  C41  C40  110.41  3.000
 5E7  H41  C41  C40  110.31  3.000
 5E7  H40  C41  C40  111.68  3.000
 5E7  C47  C42  C43  118.73  3.000
 5E7  C47  C42  C40  121.04  3.000
 5E7  C43  C42  C40  120.22  3.000
 5E7  H43  C43  C44  119.61  3.000
 5E7  H43  C43  C42  119.61  3.000
 5E7  C44  C43  C42  120.78  3.000
 5E7  H44  C44  C45  120.15  3.000
 5E7  H44  C44  C43  119.77  3.000
 5E7  C45  C44  C43  120.08  3.000
 5E7  H45  C45  C46  120.16  3.000
 5E7  H45  C45  C44  120.25  3.000
 5E7  C46  C45  C44  119.59  3.000
 5E7  H46  C46  C47  119.72  3.000
 5E7  H46  C46  C45  120.11  3.000
 5E7  C47  C46  C45  120.17  3.000
 5E7  H47  C47  C46  118.97  3.000
 5E7  H47  C47  C42  120.38  3.000
 5E7  C46  C47  C42  120.65  3.000
 5E7  H48  C49  C37  120.28  3.000
 5E7  H48  C49  C07  119.58  3.000
 5E7  C37  C49  C07  120.13  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
 5E7  CONST_01  C36  C37  C49  C07     0.00   0.0  0
 5E7  CONST_02  C36  C09  C08  C07     0.00   0.0  0
 5E7  CONST_03  C37  C36  C09  C08     0.00   0.0  0
 5E7  CONST_04  C37  C49  C07  C08     0.00   0.0  0
 5E7  CONST_05  C49  C37  C36  C09     0.00   0.0  0
 5E7  CONST_06  C49  C07  C08  C09     0.00   0.0  0
 5E7  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 5E7  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 5E7  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 5E7  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 5E7  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 5E7  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 5E7  CONST_13  C45  C44  C43  C42     0.00   0.0  0
 5E7  CONST_14  C45  C46  C47  C42     0.00   0.0  0
 5E7  CONST_15  C46  C45  C44  C43     0.00   0.0  0
 5E7  CONST_16  C46  C47  C42  C43     0.00   0.0  0
 5E7  CONST_17  C47  C46  C45  C44     0.00   0.0  0
 5E7  CONST_18  C47  C42  C43  C44     0.00   0.0  0
 5E7  CONST_19  C37  C49  C07  N02   180.00   0.0  0
 5E7  CONST_20  C09  C08  C07  N02   180.00   0.0  0
 5E7  CONST_21  C38  C37  C49  C07   180.00   0.0  0
 5E7  CONST_22  C10  C09  C08  C07   180.00   0.0  0
 5E7  CONST_23  C38  C37  C36  C09   180.00   0.0  0
 5E7  CONST_24  C37  C36  C09  C10   180.00   0.0  0
 5E7  CONST_25  C16  C15  C14  C13   180.00   0.0  0
 5E7  CONST_26  C18  C19  C14  C13   180.00   0.0  0
 5E7  CONST_27  C44  C43  C42  C40   180.00   0.0  0
 5E7  CONST_28  C46  C47  C42  C40   180.00   0.0  0
 5E7  CONST_29  H37  C36  C09  C08   180.00   0.0  0
 5E7  CONST_30  H48  C49  C07  C08   180.00   0.0  0
 5E7  CONST_31  H13  C16  C15  C14   180.00   0.0  0
 5E7  CONST_32  H15  C18  C19  C14   180.00   0.0  0
 5E7  CONST_33  H14  C17  C16  C15   180.00   0.0  0
 5E7  CONST_34  H16  C19  C14  C15   180.00   0.0  0
 5E7  CONST_35  H12  C15  C16  C17   180.00   0.0  0
 5E7  CONST_36  H7   C08  C09  C36   180.00   0.0  0
 5E7  CONST_37  H44  C44  C43  C42   180.00   0.0  0
 5E7  CONST_38  H46  C46  C47  C42   180.00   0.0  0
 5E7  CONST_39  H45  C45  C44  C43   180.00   0.0  0
 5E7  CONST_40  H47  C47  C42  C43   180.00   0.0  0
 5E7  CONST_41  H43  C43  C44  C45   180.00   0.0  0
 5E7  CONST_47  C40  N39  C38  C37   180.00   0.0  0
 5E7  CONST_48  H8   N11  C10  C09     0.00   0.0  0
 5E7  CONST_49  H38  N39  C38  C37     0.00   0.0  0
 5E7  CONST_51  C30  N29  C28  C24   180.00   0.0  0
 5E7  CONST_52  O34  C28  N29  C30     0.00   0.0  0
 5E7  CONST_53  O48  C38  N39  C40     0.00   0.0  0
 5E7  CONST_54  H22  N29  C28  C24     0.00   0.0  0
 5E7  Var_01    N11  C10  C09  C08   142.89  30.0  2
 5E7  Var_02    C15  C14  C13  C12   -83.86  30.0  2
 5E7  Var_03    N39  C38  C37  C36    31.89  30.0  2
 5E7  Var_04    C07  N02  S03  O04   107.50  30.0  3
 5E7  Var_05    H1   C01  N02  C07   -71.49  30.0  3
 5E7  Var_06    C24  N23  C22  C20  -165.47  30.0  2
 5E7  Var_07    C31  C30  N29  C28   176.34  30.0  3
 5E7  Var_08    C32  C31  C30  N29   175.48  30.0  1
 5E7  Var_09    H4   C05  S03  N02   -60.87  30.0  3
 5E7  Var_10    H31  C32  C31  C30    63.95  30.0  3
 5E7  Var_11    H34  C33  C31  C30    60.90  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
 5E7  chir_01  C12  C20  C13  N11  positiv
 5E7  chir_02  C20  O21  C12  C22  negativ
 5E7  chir_03  C24  N23  C25  C28  negativ
 5E7  chir_04  C25  O26  C24  C27  positiv
 5E7  chir_05  C40  C42  C41  N39  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
 5E7  plan-1  C13  0.020
 5E7  plan-1  C14  0.020
 5E7  plan-1  C15  0.020
 5E7  plan-1  C16  0.020
 5E7  plan-1  C17  0.020
 5E7  plan-1  C18  0.020
 5E7  plan-1  C19  0.020
 5E7  plan-1  H12  0.020
 5E7  plan-1  H13  0.020
 5E7  plan-1  H14  0.020
 5E7  plan-1  H15  0.020
 5E7  plan-1  H16  0.020
 5E7  plan-2  N02  0.020
 5E7  plan-2  C07  0.020
 5E7  plan-2  C08  0.020
 5E7  plan-2  C09  0.020
 5E7  plan-2  C10  0.020
 5E7  plan-2  C36  0.020
 5E7  plan-2  C37  0.020
 5E7  plan-2  C38  0.020
 5E7  plan-2  C49  0.020
 5E7  plan-2  H7   0.020
 5E7  plan-2  H37  0.020
 5E7  plan-2  H48  0.020
 5E7  plan-3  C40  0.020
 5E7  plan-3  C42  0.020
 5E7  plan-3  C43  0.020
 5E7  plan-3  C44  0.020
 5E7  plan-3  C45  0.020
 5E7  plan-3  C46  0.020
 5E7  plan-3  C47  0.020
 5E7  plan-3  H43  0.020
 5E7  plan-3  H44  0.020
 5E7  plan-3  H45  0.020
 5E7  plan-3  H46  0.020
 5E7  plan-3  H47  0.020
 5E7  plan-4  C09  0.020
 5E7  plan-4  C10  0.020
 5E7  plan-4  N11  0.020
 5E7  plan-4  C12  0.020
 5E7  plan-4  O35  0.020
 5E7  plan-4  H8   0.020
 5E7  plan-5  C24  0.020
 5E7  plan-5  C28  0.020
 5E7  plan-5  N29  0.020
 5E7  plan-5  C30  0.020
 5E7  plan-5  O34  0.020
 5E7  plan-5  H22  0.020
 5E7  plan-6  C37  0.020
 5E7  plan-6  C38  0.020
 5E7  plan-6  N39  0.020
 5E7  plan-6  C40  0.020
 5E7  plan-6  O48  0.020
 5E7  plan-6  H38  0.020
 5E7  plan-7  C01  0.020
 5E7  plan-7  N02  0.020
 5E7  plan-7  S03  0.020
 5E7  plan-7  C07  0.020

