# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:19:11 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(N)cc4
#
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
 6EG  6EG  N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide  ligand  80  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6EG
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
 6EG  C2   C  CH2   0  -0.511   1.6204   1.2480  -0.2702
 6EG  C3   C  CR6   0   0.114   0.9621   2.6015  -0.3513
 6EG  C5   C  CR16  0  -0.240   1.1666   4.9718  -0.8461
 6EG  C7   C  CR16  0  -0.261  -0.9537   4.0786  -0.1787
 6EG  C10  C  C     0   0.582  -2.3632   1.3737  -0.1644
 6EG  C11  C  CH1   0  -0.194  -3.1307   0.2987   0.6135
 6EG  C18  C  CR6   0   0.179  -2.1325  -1.5263  -0.7590
 6EG  C20  C  CR16  0  -0.233  -0.1361  -2.8249  -0.3461
 6EG  C21  C  CR16  0  -0.270   0.2319  -2.7052  -1.6804
 6EG  C22  C  CR16  0  -0.236  -0.5701  -1.9806  -2.5492
 6EG  C    C  CH1   0  -0.088   3.0748  -0.4588  -1.5037
 6EG  N    N  NH1   0  -0.596   4.3074  -0.2348  -0.7612
 6EG  O    O  O     0  -0.460  -2.8091   1.8678  -1.1823
 6EG  C1   C  CH2   0  -0.438   2.2609   0.8308  -1.5979
 6EG  C4   C  CR16  0  -0.316   1.7241   3.7110  -0.7233
 6EG  C6   C  CR16  0  -0.280  -0.1848   5.1558  -0.5804
 6EG  C8   C  CR6   0   0.257  -0.3882   2.8095  -0.0625
 6EG  N9   N  NH1   0  -0.750  -1.1941   1.7429   0.3992
 6EG  N12  N  NH1   0  -0.667  -4.2849   0.8953   1.2465
 6EG  O14  O  O2    0  -0.482  -6.2963   1.7293   1.5496
 6EG  O15  O  O     0  -0.501  -5.7697   0.9546  -0.4937
 6EG  C16  C  CH3   0  -0.415  -7.5938   2.0837   1.0847
 6EG  C17  C  CH1   0  -0.453  -3.4341  -0.9009  -0.2940
 6EG  C19  C  CR16  0  -0.307  -1.3080  -2.2400   0.1098
 6EG  C23  C  CR16  0  -0.312  -1.7423  -1.3951  -2.0880
 6EG  C24  C  CH2   0  -0.327   4.8893  -1.4463  -0.2121
 6EG  C25  C  CR6   0   0.062   6.1286  -1.1448   0.5831
 6EG  C26  C  CR16  0  -0.281   7.1872  -0.4340   0.0181
 6EG  C27  C  CR16  0  -0.311   8.3374  -0.1571   0.7354
 6EG  C28  C  CR6   0   0.283   8.4738  -0.5825   2.0638
 6EG  C29  C  CR16  0  -0.312   7.4142  -1.2925   2.6348
 6EG  C30  C  CR16  0  -0.313   6.2662  -1.5601   1.9024
 6EG  C31  C  CH2   0  -0.157   3.3642  -1.0198  -2.8885
 6EG  O32  O  OH1   0  -0.669   4.0774  -0.0778  -3.6537
 6EG  C33  C  CR6   0   0.196  -4.3407  -1.9223   0.3542
 6EG  C34  C  CR16  0  -0.298  -5.2345  -2.6283  -0.4474
 6EG  C35  C  CR16  0  -0.243  -6.0544  -3.6117   0.0872
 6EG  C36  C  CR16  0  -0.271  -5.9967  -3.9037   1.4438
 6EG  C37  C  CR16  0  -0.244  -5.1157  -3.2016   2.2547
 6EG  C38  C  CR16  0  -0.323  -4.2968  -2.2188   1.7140
 6EG  N39  N  NH2   0  -0.859   9.5980  -0.2606   2.7999
 6EG  H1   H  HCH2  0   0.246   2.3683   1.2818   0.5286
 6EG  H2   H  HCH2  0   0.241   0.9001   0.4811   0.0192
 6EG  H3   H  HCR6  0   0.256   1.7844   5.8101  -1.1407
 6EG  H4   H  HCR6  0   0.262  -1.9967   4.2243   0.0691
 6EG  H5   H  HCH1  0   0.281  -2.5113  -0.0507   1.4425
 6EG  H6   H  HCR6  0   0.255   0.4868  -3.3841   0.3401
 6EG  H7   H  HCR6  0   0.258   1.1391  -3.1753  -2.0380
 6EG  H8   H  HCR6  0   0.254  -0.2892  -1.8755  -3.5894
 6EG  H9   H  HCH1  0   0.204   2.4424  -1.2131  -1.0031
 6EG  H10  H  HNH1  0   0.343   4.1285   0.3992   0.0072
 6EG  H12  H  HCH2  0   0.236   1.4634   0.6885  -2.3321
 6EG  H13  H  HCH2  0   0.235   2.8987   1.6281  -1.9853
 6EG  H14  H  HCR6  0   0.251   2.7806   3.5796  -0.9250
 6EG  H15  H  HCR6  0   0.258  -0.6331   6.1369  -0.6662
 6EG  H16  H  HNH1  0   0.413  -0.8785   1.2417   1.2148
 6EG  H17  H  HNH1  0   0.409  -4.1751   1.1600   2.2121
 6EG  H18  H  HCH3  0   0.234  -8.1475   1.2148   0.7290
 6EG  H19  H  HCH3  0   0.248  -8.1105   2.5080   1.9409
 6EG  H20  H  HCH3  0   0.234  -7.5484   2.8282   0.2900
 6EG  H21  H  HCH1  0   0.289  -3.9449  -0.5284  -1.1818
 6EG  H22  H  HCR6  0   0.250  -1.5828  -2.3660   1.1506
 6EG  H23  H  HCR6  0   0.251  -2.3668  -0.8328  -2.7717
 6EG  H24  H  HCH2  0   0.206   4.1788  -2.0073   0.4164
 6EG  H25  H  HCH2  0   0.230   5.1427  -2.1151  -1.0404
 6EG  H26  H  HCR6  0   0.242   7.1094  -0.0901  -1.0066
 6EG  H27  H  HCR6  0   0.251   9.1430   0.3963   0.2665
 6EG  H28  H  HCR6  0   0.250   7.4889  -1.6338   3.6610
 6EG  H29  H  HCR6  0   0.243   5.4611  -2.1106   2.3762
 6EG  H30  H  HCH2  0   0.201   3.9196  -1.9637  -2.7996
 6EG  H31  H  HCH2  0   0.196   2.4014  -1.2740  -3.3521
 6EG  H32  H  HOH1  0   0.452   4.1443  -0.4155  -4.5508
 6EG  H33  H  HCR6  0   0.246  -5.2897  -2.4038  -1.5063
 6EG  H34  H  HCR6  0   0.254  -6.7422  -4.1458  -0.5556
 6EG  H35  H  HCR6  0   0.254  -6.6358  -4.6682   1.8667
 6EG  H36  H  HCR6  0   0.254  -5.0650  -3.4161   3.3145
 6EG  H37  H  HCR6  0   0.247  -3.6253  -1.6839   2.3744
 6EG  H38  H  HNH2  0   0.376  10.4343  -0.1018   2.2608
 6EG  H39  H  HNH2  0   0.375   9.7807  -0.8603   3.5887
 6EG  C13  C  C     0   0.764  -5.4674   1.1736   0.6583

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
 6EG  C36  C35  aromatic  1.389  0.020  1.389
 6EG  C36  C37  aromatic  1.388  0.020  1.388
 6EG  C35  C34  aromatic  1.387  0.020  1.387
 6EG  C37  C38  aromatic  1.389  0.020  1.389
 6EG  C34  C33  aromatic  1.393  0.020  1.393
 6EG  C38  C33  aromatic  1.392  0.020  1.392
 6EG  C33  C17  single    1.512  0.020  1.512
 6EG  C16  O14  single    1.423  0.020  1.423
 6EG  C22  C23  aromatic  1.389  0.020  1.389
 6EG  C22  C21  aromatic  1.387  0.020  1.387
 6EG  C23  C18  aromatic  1.391  0.020  1.391
 6EG  C21  C20  aromatic  1.389  0.020  1.389
 6EG  O14  C13  single    1.338  0.020  1.338
 6EG  C18  C17  single    1.517  0.020  1.517
 6EG  C18  C19  aromatic  1.394  0.020  1.394
 6EG  C20  C19  aromatic  1.387  0.020  1.387
 6EG  C17  C11  single    1.535  0.020  1.535
 6EG  C13  O15  double    1.211  0.020  1.211
 6EG  C13  N12  single    1.350  0.020  1.350
 6EG  C11  N12  single    1.445  0.020  1.445
 6EG  C11  C10  single    1.533  0.020  1.533
 6EG  C26  C27  aromatic  1.384  0.020  1.384
 6EG  C26  C25  aromatic  1.395  0.020  1.395
 6EG  C27  C28  aromatic  1.401  0.020  1.401
 6EG  C24  C25  single    1.503  0.020  1.503
 6EG  C24  N    single    1.452  0.020  1.452
 6EG  C25  C30  aromatic  1.390  0.020  1.390
 6EG  C28  N39  single    1.382  0.020  1.382
 6EG  C28  C29  aromatic  1.397  0.020  1.397
 6EG  C10  N9   single    1.349  0.020  1.349
 6EG  C10  O    double    1.216  0.020  1.216
 6EG  N9   C8   single    1.414  0.020  1.414
 6EG  C    N    single    1.456  0.020  1.456
 6EG  C    C31  single    1.522  0.020  1.522
 6EG  C    C1   single    1.528  0.020  1.528
 6EG  C31  O32  single    1.408  0.020  1.408
 6EG  C30  C29  aromatic  1.388  0.020  1.388
 6EG  C2   C1   single    1.532  0.020  1.532
 6EG  C2   C3   single    1.507  0.020  1.507
 6EG  C8   C3   aromatic  1.396  0.020  1.396
 6EG  C8   C7   aromatic  1.394  0.020  1.394
 6EG  C3   C4   aromatic  1.396  0.020  1.396
 6EG  C7   C6   aromatic  1.383  0.020  1.383
 6EG  C4   C5   aromatic  1.384  0.020  1.384
 6EG  C6   C5   aromatic  1.389  0.020  1.389
 6EG  C2   H1   single    0.970  0.020  1.090
 6EG  C2   H2   single    0.970  0.020  1.090
 6EG  C5   H3   single    0.930  0.020  1.080
 6EG  C7   H4   single    0.930  0.020  1.080
 6EG  C11  H5   single    0.970  0.020  1.090
 6EG  C20  H6   single    0.930  0.020  1.080
 6EG  C21  H7   single    0.930  0.020  1.080
 6EG  C22  H8   single    0.930  0.020  1.080
 6EG  C    H9   single    0.970  0.020  1.090
 6EG  N    H10  single    0.890  0.020  1.040
 6EG  C1   H12  single    0.970  0.020  1.090
 6EG  C1   H13  single    0.970  0.020  1.090
 6EG  C4   H14  single    0.930  0.020  1.080
 6EG  C6   H15  single    0.930  0.020  1.080
 6EG  N9   H16  single    0.860  0.020  1.020
 6EG  N12  H17  single    0.860  0.020  1.020
 6EG  C16  H18  single    0.970  0.020  1.090
 6EG  C16  H19  single    0.970  0.020  1.090
 6EG  C16  H20  single    0.970  0.020  1.090
 6EG  C17  H21  single    0.970  0.020  1.090
 6EG  C19  H22  single    0.930  0.020  1.080
 6EG  C23  H23  single    0.930  0.020  1.080
 6EG  C24  H24  single    0.970  0.020  1.090
 6EG  C24  H25  single    0.970  0.020  1.090
 6EG  C26  H26  single    0.930  0.020  1.080
 6EG  C27  H27  single    0.930  0.020  1.080
 6EG  C29  H28  single    0.930  0.020  1.080
 6EG  C30  H29  single    0.930  0.020  1.080
 6EG  C31  H30  single    0.970  0.020  1.090
 6EG  C31  H31  single    0.970  0.020  1.090
 6EG  O32  H32  single    0.850  0.020  0.980
 6EG  C34  H33  single    0.930  0.020  1.080
 6EG  C35  H34  single    0.930  0.020  1.080
 6EG  C36  H35  single    0.930  0.020  1.080
 6EG  C37  H36  single    0.930  0.020  1.080
 6EG  C38  H37  single    0.930  0.020  1.080
 6EG  N39  H38  single    0.890  0.020  1.040
 6EG  N39  H39  single    0.890  0.020  1.040

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
 6EG  H2   C2   H1   106.21  3.000
 6EG  H2   C2   C1   108.33  3.000
 6EG  H1   C2   C1   110.80  3.000
 6EG  H2   C2   C3   110.92  3.000
 6EG  H1   C2   C3   108.05  3.000
 6EG  C1   C2   C3   112.37  3.000
 6EG  C8   C3   C4   117.67  3.000
 6EG  C4   C3   C2   119.30  3.000
 6EG  C8   C3   C2   123.02  3.000
 6EG  H3   C5   C6   120.31  3.000
 6EG  H3   C5   C4   119.99  3.000
 6EG  C6   C5   C4   119.70  3.000
 6EG  H4   C7   C8   119.64  3.000
 6EG  H4   C7   C6   119.84  3.000
 6EG  C8   C7   C6   120.51  3.000
 6EG  N9   C10  O    123.79  3.000
 6EG  O    C10  C11  121.73  3.000
 6EG  N9   C10  C11  114.44  3.000
 6EG  H5   C11  C17  108.11  3.000
 6EG  H5   C11  N12  104.63  3.000
 6EG  C17  C11  N12  115.07  3.000
 6EG  H5   C11  C10  109.00  3.000
 6EG  N12  C11  C10  109.43  3.000
 6EG  C17  C11  C10  110.31  3.000
 6EG  C23  C18  C19  118.54  3.000
 6EG  C19  C18  C17  121.83  3.000
 6EG  C23  C18  C17  119.63  3.000
 6EG  H6   C20  C19  119.72  3.000
 6EG  H6   C20  C21  120.06  3.000
 6EG  C19  C20  C21  120.22  3.000
 6EG  H7   C21  C22  120.30  3.000
 6EG  H7   C21  C20  120.13  3.000
 6EG  C22  C21  C20  119.57  3.000
 6EG  H8   C22  C23  119.80  3.000
 6EG  H8   C22  C21  120.18  3.000
 6EG  C23  C22  C21  120.02  3.000
 6EG  H9   C    C31  105.64  3.000
 6EG  H9   C    C1   107.42  3.000
 6EG  C31  C    C1   110.88  3.000
 6EG  H9   C    N    111.01  3.000
 6EG  C1   C    N    110.64  3.000
 6EG  C31  C    N    111.09  3.000
 6EG  H10  N    C24  107.85  3.000
 6EG  H10  N    C    109.50  3.000
 6EG  C24  N    C    113.81  3.000
 6EG  H13  C1   H12  106.43  3.000
 6EG  H13  C1   C    109.09  3.000
 6EG  H12  C1   C    108.67  3.000
 6EG  H13  C1   C2   110.65  3.000
 6EG  H12  C1   C2   108.20  3.000
 6EG  C    C1   C2   113.52  3.000
 6EG  H14  C4   C5   119.12  3.000
 6EG  H14  C4   C3   119.03  3.000
 6EG  C5   C4   C3   121.85  3.000
 6EG  H15  C6   C7   119.92  3.000
 6EG  H15  C6   C5   120.52  3.000
 6EG  C7   C6   C5   119.54  3.000
 6EG  N9   C8   C7   118.85  3.000
 6EG  C7   C8   C3   120.70  3.000
 6EG  N9   C8   C3   120.41  3.000
 6EG  H16  N9   C8   117.43  3.000
 6EG  H16  N9   C10  118.24  3.000
 6EG  C8   N9   C10  124.31  3.000
 6EG  H17  N12  C13  117.33  3.000
 6EG  H17  N12  C11  116.19  3.000
 6EG  C13  N12  C11  126.43  3.000
 6EG  C16  O14  C13  116.79  3.000
 6EG  H20  C16  H19  109.13  3.000
 6EG  H20  C16  H18  109.13  3.000
 6EG  H19  C16  H18  109.09  3.000
 6EG  H20  C16  O14  111.73  3.000
 6EG  H19  C16  O14  105.87  3.000
 6EG  H18  C16  O14  111.79  3.000
 6EG  H21  C17  C33  107.41  3.000
 6EG  H21  C17  C18  107.06  3.000
 6EG  C33  C17  C18  111.56  3.000
 6EG  H21  C17  C11  107.89  3.000
 6EG  C18  C17  C11  109.50  3.000
 6EG  C33  C17  C11  113.15  3.000
 6EG  H22  C19  C20  118.74  3.000
 6EG  H22  C19  C18  120.53  3.000
 6EG  C20  C19  C18  120.71  3.000
 6EG  H23  C23  C22  119.71  3.000
 6EG  H23  C23  C18  119.35  3.000
 6EG  C22  C23  C18  120.93  3.000
 6EG  H25  C24  H24  105.66  3.000
 6EG  H25  C24  C25  109.39  3.000
 6EG  H24  C24  C25  109.38  3.000
 6EG  H25  C24  N    108.46  3.000
 6EG  H24  C24  N    112.47  3.000
 6EG  C25  C24  N    111.29  3.000
 6EG  C30  C25  C26  117.50  3.000
 6EG  C30  C25  C24  121.59  3.000
 6EG  C26  C25  C24  120.91  3.000
 6EG  H26  C26  C27  119.10  3.000
 6EG  H26  C26  C25  119.36  3.000
 6EG  C27  C26  C25  121.53  3.000
 6EG  H27  C27  C28  119.52  3.000
 6EG  H27  C27  C26  119.72  3.000
 6EG  C28  C27  C26  120.77  3.000
 6EG  N39  C28  C29  121.17  3.000
 6EG  C29  C28  C27  117.89  3.000
 6EG  N39  C28  C27  120.89  3.000
 6EG  H28  C29  C30  119.73  3.000
 6EG  H28  C29  C28  119.64  3.000
 6EG  C30  C29  C28  120.63  3.000
 6EG  H29  C30  C29  118.79  3.000
 6EG  H29  C30  C25  119.53  3.000
 6EG  C29  C30  C25  121.68  3.000
 6EG  H31  C31  H30  106.17  3.000
 6EG  H31  C31  O32  111.68  3.000
 6EG  H30  C31  O32  111.27  3.000
 6EG  H31  C31  C    107.62  3.000
 6EG  H30  C31  C    109.83  3.000
 6EG  O32  C31  C    110.14  3.000
 6EG  H32  O32  C31  107.91  3.000
 6EG  C38  C33  C34  118.32  3.000
 6EG  C38  C33  C17  122.94  3.000
 6EG  C34  C33  C17  118.72  3.000
 6EG  H33  C34  C35  119.55  3.000
 6EG  H33  C34  C33  119.34  3.000
 6EG  C35  C34  C33  121.11  3.000
 6EG  H34  C35  C36  120.18  3.000
 6EG  H34  C35  C34  119.77  3.000
 6EG  C36  C35  C34  120.05  3.000
 6EG  H35  C36  C37  120.25  3.000
 6EG  H35  C36  C35  120.37  3.000
 6EG  C37  C36  C35  119.38  3.000
 6EG  H36  C37  C38  119.59  3.000
 6EG  H36  C37  C36  120.09  3.000
 6EG  C38  C37  C36  120.32  3.000
 6EG  H37  C38  C37  118.54  3.000
 6EG  H37  C38  C33  120.65  3.000
 6EG  C37  C38  C33  120.81  3.000
 6EG  H39  N39  H38  111.23  3.000
 6EG  H39  N39  C28  115.21  3.000
 6EG  H38  N39  C28  115.27  3.000
 6EG  O15  C13  O14  123.65  3.000
 6EG  O15  C13  N12  126.59  3.000
 6EG  O14  C13  N12  109.76  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
 6EG  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 6EG  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 6EG  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 6EG  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 6EG  CONST_05  C4   C3   C8   C7      0.00   0.0  0
 6EG  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 6EG  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 6EG  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 6EG  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 6EG  CONST_10  C23  C18  C19  C20     0.00   0.0  0
 6EG  CONST_11  C19  C18  C23  C22     0.00   0.0  0
 6EG  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 6EG  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 6EG  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 6EG  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 6EG  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 6EG  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 6EG  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 6EG  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 6EG  CONST_20  C36  C37  C38  C33     0.00   0.0  0
 6EG  CONST_21  C37  C36  C35  C34     0.00   0.0  0
 6EG  CONST_22  C37  C38  C33  C34     0.00   0.0  0
 6EG  CONST_23  C38  C37  C36  C35     0.00   0.0  0
 6EG  CONST_24  C38  C33  C34  C35     0.00   0.0  0
 6EG  CONST_25  C7   C8   C3   C2    180.00   0.0  0
 6EG  CONST_26  C5   C4   C3   C2    180.00   0.0  0
 6EG  CONST_27  C17  C18  C19  C20   180.00   0.0  0
 6EG  CONST_28  C17  C18  C23  C22   180.00   0.0  0
 6EG  CONST_29  N9   C8   C3   C4    180.00   0.0  0
 6EG  CONST_30  N9   C8   C7   C6    180.00   0.0  0
 6EG  CONST_31  C35  C34  C33  C17   180.00   0.0  0
 6EG  CONST_32  C37  C38  C33  C17   180.00   0.0  0
 6EG  CONST_33  C27  C26  C25  C24   180.00   0.0  0
 6EG  CONST_34  C29  C30  C25  C24   180.00   0.0  0
 6EG  CONST_35  N39  C28  C27  C26   180.00   0.0  0
 6EG  CONST_36  N39  C28  C29  C30   180.00   0.0  0
 6EG  CONST_37  H4   C7   C8   C3    180.00   0.0  0
 6EG  CONST_38  H3   C5   C4   C3    180.00   0.0  0
 6EG  CONST_39  H8   C22  C23  C18   180.00   0.0  0
 6EG  CONST_40  H6   C20  C19  C18   180.00   0.0  0
 6EG  CONST_41  H23  C23  C22  C21   180.00   0.0  0
 6EG  CONST_42  H22  C19  C20  C21   180.00   0.0  0
 6EG  CONST_43  H15  C6   C5   C4    180.00   0.0  0
 6EG  CONST_44  H14  C4   C5   C6    180.00   0.0  0
 6EG  CONST_45  H7   C21  C20  C19   180.00   0.0  0
 6EG  CONST_46  H27  C27  C26  C25   180.00   0.0  0
 6EG  CONST_47  H28  C29  C30  C25   180.00   0.0  0
 6EG  CONST_48  H29  C30  C25  C26   180.00   0.0  0
 6EG  CONST_49  H26  C26  C27  C28   180.00   0.0  0
 6EG  CONST_50  H34  C35  C34  C33   180.00   0.0  0
 6EG  CONST_51  H36  C37  C38  C33   180.00   0.0  0
 6EG  CONST_52  H35  C36  C35  C34   180.00   0.0  0
 6EG  CONST_53  H37  C38  C33  C34   180.00   0.0  0
 6EG  CONST_54  H33  C34  C35  C36   180.00   0.0  0
 6EG  CONST_60  C8   N9   C10  C11   180.00   0.0  0
 6EG  CONST_61  C8   N9   C10  O       0.00   0.0  0
 6EG  Var_01    C34  C33  C17  C18   -89.20  30.0  3
 6EG  Var_02    C33  C17  C18  C19   -55.09  30.0  2
 6EG  Var_03    C26  C25  C24  N     -54.79  30.0  2
 6EG  Var_04    C8   C3   C2   C1    122.51  30.0  2
 6EG  Var_05    C    C1   C2   C3    173.25  30.0  3
 6EG  Var_06    C25  C24  N    C    -177.94  30.0  1
 6EG  Var_07    O14  C13  N12  C11  -179.60  30.0  1
 6EG  Var_08    H18  C16  O14  C13    61.06  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
 6EG  chir_01  C11  C17  N12  C10  positiv
 6EG  chir_02  C    N    C31  C1   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
 6EG  plan-1  C18  0.020
 6EG  plan-1  C20  0.020
 6EG  plan-1  C21  0.020
 6EG  plan-1  C22  0.020
 6EG  plan-1  C17  0.020
 6EG  plan-1  C19  0.020
 6EG  plan-1  C23  0.020
 6EG  plan-1  H6   0.020
 6EG  plan-1  H7   0.020
 6EG  plan-1  H8   0.020
 6EG  plan-1  H22  0.020
 6EG  plan-1  H23  0.020
 6EG  plan-2  C2   0.020
 6EG  plan-2  C3   0.020
 6EG  plan-2  C5   0.020
 6EG  plan-2  C7   0.020
 6EG  plan-2  C4   0.020
 6EG  plan-2  C6   0.020
 6EG  plan-2  C8   0.020
 6EG  plan-2  N9   0.020
 6EG  plan-2  H3   0.020
 6EG  plan-2  H4   0.020
 6EG  plan-2  H14  0.020
 6EG  plan-2  H15  0.020
 6EG  plan-3  C24  0.020
 6EG  plan-3  C25  0.020
 6EG  plan-3  C26  0.020
 6EG  plan-3  C27  0.020
 6EG  plan-3  C28  0.020
 6EG  plan-3  C29  0.020
 6EG  plan-3  C30  0.020
 6EG  plan-3  N39  0.020
 6EG  plan-3  H26  0.020
 6EG  plan-3  H27  0.020
 6EG  plan-3  H28  0.020
 6EG  plan-3  H29  0.020
 6EG  plan-4  C17  0.020
 6EG  plan-4  C33  0.020
 6EG  plan-4  C34  0.020
 6EG  plan-4  C35  0.020
 6EG  plan-4  C36  0.020
 6EG  plan-4  C37  0.020
 6EG  plan-4  C38  0.020
 6EG  plan-4  H33  0.020
 6EG  plan-4  H34  0.020
 6EG  plan-4  H35  0.020
 6EG  plan-4  H36  0.020
 6EG  plan-4  H37  0.020
 6EG  plan-5  C10  0.020
 6EG  plan-5  C11  0.020
 6EG  plan-5  O    0.020
 6EG  plan-5  C8   0.020
 6EG  plan-5  N9   0.020
 6EG  plan-5  H16  0.020
 6EG  plan-6  C28  0.020
 6EG  plan-6  N39  0.020
 6EG  plan-6  H38  0.020
 6EG  plan-6  H39  0.020
 6EG  plan-7  N12  0.020
 6EG  plan-7  O14  0.020
 6EG  plan-7  O15  0.020
 6EG  plan-7  C13  0.020

