# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 19:14:57 2020
#   Inital geometry file: a 244 line input string
#   Ligand name: "(2S)-2-[[(2R)-3-[4-(aminomethyl)phenyl]-2-[[(2S)-2-[(azanylidene-$l^{4}-azanylidene)amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]-4-methyl-pentanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
#
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
 1G6  1G6  "N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form"  peptide  101  51  .  2022-03-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1G6
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
 1G6  C12  C  C      0   0.600  10.0983  -137.4294  20.5417
 1G6  O13  O  O      0  -0.480  11.0486  -138.1527  20.7759
 1G6  C8   C  CH1    0  -0.236   9.9685  -136.0572  21.1901
 1G6  N9   N  N      0  -0.353  10.4608  -136.1737  22.5607
 1G6  N10  N  N      1   0.362  10.0233  -135.3643  23.3584
 1G6  N11  N  N     -1  -0.217   9.6762  -134.6797  24.1790
 1G6  C7   C  CH2    0  -0.507  10.8211  -135.0721  20.3734
 1G6  C3   C  CR6    0   0.102  10.7879  -133.6865  20.9489
 1G6  C2   C  CR16   0  -0.309  11.8587  -133.2059  21.6971
 1G6  C1   C  CR16   0  -0.240  11.8201  -131.9355  22.2576
 1G6  C4   C  CR16   0  -0.286   9.6744  -132.8691  20.7702
 1G6  C5   C  CR16   0  -0.238   9.6305  -131.6008  21.3296
 1G6  C6   C  CR16   0  -0.267  10.7040  -131.1305  22.0764
 1G6  C25  C  C      0   0.574  10.3309  -138.4788  17.7043
 1G6  O26  O  O      0  -0.445  11.0050  -137.4691  17.7638
 1G6  C15  C  CH1    0  -0.216   9.1948  -138.7702  18.6981
 1G6  C16  C  CH2    0  -0.548   9.2645  -140.1810  19.3163
 1G6  C17  C  CR6    0   0.140   8.1562  -140.4072  20.3051
 1G6  C22  C  CR16   0  -0.296   8.3638  -140.2675  21.6741
 1G6  C21  C  CR16   0  -0.278   7.3277  -140.4553  22.5784
 1G6  C20  C  CR6    0   0.073   6.0477  -140.7837  22.1403
 1G6  C23  C  CH2    0  -0.336   4.9013  -140.9482  23.1064
 1G6  N24  N  NH2    0  -0.793   5.3289  -141.5090  24.3755
 1G6  C19  C  CR16   0  -0.294   5.8420  -140.9325  20.7714
 1G6  C18  C  CR16   0  -0.293   6.8781  -140.7442  19.8683
 1G6  N14  N  NH1    0  -0.638   9.1164  -137.7157  19.6730
 1G6  N27  N  NH1    0  -0.642  10.5111  -139.4180  16.7563
 1G6  C28  C  CH1    0  -0.215  11.3972  -139.2001  15.6454
 1G6  C33  C  C      0   0.581  10.8265  -138.1260  14.7085
 1G6  O34  O  O      0  -0.488   9.6565  -137.7847  14.7582
 1G6  C29  C  CH2    0  -0.456  11.6169  -140.5099  14.8834
 1G6  C30  C  CH1    0  -0.229  12.0962  -141.6850  15.7397
 1G6  C31  C  CH3    0  -0.651  12.2395  -142.9202  14.8559
 1G6  C32  C  CH3    0  -0.660  13.4058  -141.3738  16.4550
 1G6  O50  O  OS     0  -0.683  13.9499  -139.2239   9.7110
 1G6  S48  S  S      0   1.202  13.1363  -138.9376  10.8930
 1G6  O49  O  OS     0  -0.677  13.8487  -138.7857  12.1676
 1G6  C51  C  CH3    0  -0.812  11.9230  -140.2266  11.0591
 1G6  C46  C  CH2    0  -0.465  11.0660  -137.0669  11.4853
 1G6  C36  C  CH1    0  -0.065  11.4215  -136.5730  12.8924
 1G6  C37  C  CH2    0  -0.563  12.5530  -135.5423  12.8937
 1G6  C38  C  CR6    0   0.164  12.7320  -134.8937  14.2371
 1G6  C43  C  CR16   0  -0.288  11.8230  -133.9461  14.6993
 1G6  C42  C  CR16   0  -0.280  11.9638  -133.3656  15.9518
 1G6  C41  C  CR6    0   0.083  13.0248  -133.7124  16.7821
 1G6  C44  C  CH2    0  -0.348  13.1729  -133.1386  18.1700
 1G6  N45  N  NH2    0  -0.789  12.4747  -131.8810  18.3459
 1G6  C40  C  CR16   0  -0.283  13.9419  -134.6489  16.3156
 1G6  C39  C  CR16   0  -0.308  13.7953  -135.2347  15.0668
 1G6  N35  N  NH1    0  -0.648  11.7144  -137.6358  13.8302
 1G6  H45  H  HCH1   0   0.294   8.9240  -135.7276  21.1822
 1G6  H47  H  HCH2   0   0.264  11.8464  -135.4456  20.3493
 1G6  H48  H  HCH2   0   0.275  10.4553  -135.0751  19.3444
 1G6  H49  H  HCR6   0   0.253  12.7331  -133.8310  21.8371
 1G6  H53  H  HCR6   0   0.256  12.6622  -131.5751  22.8343
 1G6  H50  H  HCR6   0   0.248   8.8341  -133.2252  20.1846
 1G6  H51  H  HCR6   0   0.255   8.7604  -130.9745  21.1797
 1G6  H52  H  HCR6   0   0.256  10.6702  -130.1400  22.5115
 1G6  H32  H  HCH1   0   0.305   8.2647  -138.7127  18.1246
 1G6  H33  H  HCH2   0   0.256   9.1774  -140.9182  18.5157
 1G6  H34  H  HCH2   0   0.270  10.2351  -140.3387  19.7832
 1G6  H35  H  HCR6   0   0.242   9.3499  -140.0089  22.0414
 1G6  H36  H  HCR6   0   0.243   7.5157  -140.3515  23.6392
 1G6  H37  H  HCH2   0   0.239   4.4733  -139.9611  23.3077
 1G6  H38  H  HCH2   0   0.213   4.1065  -141.5212  22.6100
 1G6  H39  H  HNH2   0   0.353   4.5550  -141.4948  25.0265
 1G6  H40  H  HNH2   0   0.343   5.5746  -142.4830  24.2509
 1G6  H42  H  HCR6   0   0.244   4.8599  -141.2089  20.4046
 1G6  H43  H  HCR6   0   0.244   6.6894  -140.8739  18.8082
 1G6  H44  H  HNH1   0   0.408   8.3796  -137.0409  19.5494
 1G6  H31  H  HNH1   0   0.400   9.8208  -140.1449  16.6546
 1G6  H21  H  HCH1   0   0.277  12.3568  -138.8427  16.0275
 1G6  H22  H  HCH2   0   0.248  10.6858  -140.7910  14.3789
 1G6  H23  H  HCH2   0   0.235  12.3592  -140.3350  14.1000
 1G6  H24  H  HCH1   0   0.222  11.3347  -141.8992  16.4969
 1G6  H28  H  HCH3   0   0.230  12.5478  -143.7892  15.4387
 1G6  H29  H  HCH3   0   0.227  11.2988  -143.1691  14.3617
 1G6  H30  H  HCH3   0   0.214  12.9914  -142.7582  14.0796
 1G6  H25  H  HCH3   0   0.233  13.7475  -142.2364  17.0289
 1G6  H26  H  HCH3   0   0.216  14.1910  -141.1236  15.7369
 1G6  H27  H  HCH3   0   0.232  13.3082  -140.5410  17.1525
 1G6  H1   H  HCH3   0   0.284  11.2745  -140.0363  11.9102
 1G6  H2   H  HCH3   0   0.305  11.3379  -140.2859  10.1437
 1G6  H3   H  HCH3   0   0.317  12.4677  -141.1576  11.2111
 1G6  H4   H  HCH2   0   0.323  11.7701  -137.6385   9.5391
 1G6  H5   H  HCH2   0   0.323  12.9411  -136.6760  10.4252
 1G6  H6   H  HCH2   0   0.279  10.5492  -136.2466  10.9810
 1G6  H7   H  HCH2   0   0.268  10.3272  -137.8673  11.5623
 1G6  H8   H  HCH1   0   0.270  10.5212  -136.0814  13.2633
 1G6  H9   H  HCH2   0   0.251  13.4900  -136.0133  12.5848
 1G6  H10  H  HCH2   0   0.262  12.3230  -134.7880  12.1360
 1G6  H11  H  HCR6   0   0.236  10.9897  -133.6496  14.0706
 1G6  H12  H  HCR6   0   0.241  11.2471  -132.6296  16.2920
 1G6  H13  H  HCH2   0   0.252  12.7429  -133.8562  18.8723
 1G6  H14  H  HCH2   0   0.213  14.2423  -133.0921  18.4184
 1G6  H15  H  HNH2   0   0.355  12.3623  -131.6931  19.3332
 1G6  H16  H  HNH2   0   0.341  13.0267  -131.1220  17.9681
 1G6  H18  H  HCR6   0   0.236  14.7853  -134.9291  16.9375
 1G6  H19  H  HCR6   0   0.235  14.5302  -135.9568  14.7288
 1G6  H20  H  HNH1   0   0.400  12.6605  -137.9838  13.8492
 1G6  C47  C  CH2    0  -0.642  12.1871  -137.4601  10.5319

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
 1G6  O50  S48  double    1.463  0.020  1.463
 1G6  C47  C46  single    1.523  0.020  1.523
 1G6  C47  S48  single    1.793  0.020  1.793
 1G6  C46  C36  single    1.533  0.020  1.533
 1G6  S48  C51  single    1.778  0.020  1.778
 1G6  S48  O49  double    1.468  0.020  1.468
 1G6  C37  C36  single    1.531  0.020  1.531
 1G6  C37  C38  single    1.503  0.020  1.503
 1G6  C39  C38  aromatic  1.391  0.020  1.391
 1G6  C39  C40  aromatic  1.387  0.020  1.387
 1G6  C36  N35  single    1.447  0.020  1.447
 1G6  C38  C43  aromatic  1.392  0.020  1.392
 1G6  C40  C41  aromatic  1.391  0.020  1.391
 1G6  C43  C42  aromatic  1.388  0.020  1.388
 1G6  C41  C42  aromatic  1.391  0.020  1.391
 1G6  C41  C44  single    1.509  0.020  1.509
 1G6  N35  C33  single    1.342  0.020  1.342
 1G6  C44  N45  single    1.449  0.020  1.449
 1G6  C33  O34  double    1.220  0.020  1.220
 1G6  C33  C28  single    1.535  0.020  1.535
 1G6  C29  C28  single    1.531  0.020  1.531
 1G6  C29  C30  single    1.531  0.020  1.531
 1G6  C28  N27  single    1.438  0.020  1.438
 1G6  C32  C30  single    1.524  0.020  1.524
 1G6  C30  C31  single    1.526  0.020  1.526
 1G6  N27  C25  single    1.347  0.020  1.347
 1G6  O26  C25  double    1.216  0.020  1.216
 1G6  C25  C15  single    1.537  0.020  1.537
 1G6  C16  C15  single    1.542  0.020  1.542
 1G6  C16  C17  single    1.502  0.020  1.502
 1G6  C18  C19  aromatic  1.387  0.020  1.387
 1G6  C18  C17  aromatic  1.392  0.020  1.392
 1G6  C15  N14  single    1.438  0.020  1.438
 1G6  C19  C20  aromatic  1.392  0.020  1.392
 1G6  C17  C22  aromatic  1.392  0.020  1.392
 1G6  N14  C12  single    1.342  0.020  1.342
 1G6  O13  C12  double    1.217  0.020  1.217
 1G6  C20  C21  aromatic  1.392  0.020  1.392
 1G6  C20  C23  single    1.508  0.020  1.508
 1G6  C22  C21  aromatic  1.388  0.020  1.388
 1G6  C12  C8   single    1.523  0.020  1.523
 1G6  C23  N24  single    1.452  0.020  1.452
 1G6  C8   C7   single    1.538  0.020  1.538
 1G6  C8   N9   single    1.461  0.020  1.461
 1G6  C7   C3   single    1.501  0.020  1.501
 1G6  N9   N10  double    1.218  0.020  1.218
 1G6  N10  N11  double    1.124  0.020  1.124
 1G6  C3   C4   aromatic  1.393  0.020  1.393
 1G6  C3   C2   aromatic  1.392  0.020  1.392
 1G6  C4   C5   aromatic  1.387  0.020  1.387
 1G6  C2   C1   aromatic  1.389  0.020  1.389
 1G6  C5   C6   aromatic  1.390  0.020  1.390
 1G6  C1   C6   aromatic  1.388  0.020  1.388
 1G6  C51  H1   single    0.970  0.020  1.090
 1G6  C51  H2   single    0.970  0.020  1.090
 1G6  C51  H3   single    0.970  0.020  1.090
 1G6  C47  H4   single    0.970  0.020  1.090
 1G6  C47  H5   single    0.970  0.020  1.090
 1G6  C46  H6   single    0.970  0.020  1.090
 1G6  C46  H7   single    0.970  0.020  1.090
 1G6  C36  H8   single    0.970  0.020  1.090
 1G6  C37  H9   single    0.970  0.020  1.090
 1G6  C37  H10  single    0.970  0.020  1.090
 1G6  C43  H11  single    0.930  0.020  1.080
 1G6  C42  H12  single    0.930  0.020  1.080
 1G6  C44  H13  single    0.970  0.020  1.090
 1G6  C44  H14  single    0.970  0.020  1.090
 1G6  N45  H15  single    0.890  0.020  1.040
 1G6  N45  H16  single    0.890  0.020  1.040
 1G6  C40  H18  single    0.930  0.020  1.080
 1G6  C39  H19  single    0.930  0.020  1.080
 1G6  N35  H20  single    0.860  0.020  1.020
 1G6  C28  H21  single    0.970  0.020  1.090
 1G6  C29  H22  single    0.970  0.020  1.090
 1G6  C29  H23  single    0.970  0.020  1.090
 1G6  C30  H24  single    0.970  0.020  1.090
 1G6  C32  H25  single    0.970  0.020  1.090
 1G6  C32  H26  single    0.970  0.020  1.090
 1G6  C32  H27  single    0.970  0.020  1.090
 1G6  C31  H28  single    0.970  0.020  1.090
 1G6  C31  H29  single    0.970  0.020  1.090
 1G6  C31  H30  single    0.970  0.020  1.090
 1G6  N27  H31  single    0.860  0.020  1.020
 1G6  C15  H32  single    0.970  0.020  1.090
 1G6  C16  H33  single    0.970  0.020  1.090
 1G6  C16  H34  single    0.970  0.020  1.090
 1G6  C22  H35  single    0.930  0.020  1.080
 1G6  C21  H36  single    0.930  0.020  1.080
 1G6  C23  H37  single    0.970  0.020  1.090
 1G6  C23  H38  single    0.970  0.020  1.090
 1G6  N24  H39  single    0.890  0.020  1.040
 1G6  N24  H40  single    0.890  0.020  1.040
 1G6  C19  H42  single    0.930  0.020  1.080
 1G6  C18  H43  single    0.930  0.020  1.080
 1G6  N14  H44  single    0.860  0.020  1.020
 1G6  C8   H45  single    0.970  0.020  1.090
 1G6  C7   H47  single    0.970  0.020  1.090
 1G6  C7   H48  single    0.970  0.020  1.090
 1G6  C2   H49  single    0.930  0.020  1.080
 1G6  C4   H50  single    0.930  0.020  1.080
 1G6  C5   H51  single    0.930  0.020  1.080
 1G6  C6   H52  single    0.930  0.020  1.080
 1G6  C1   H53  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
 1G6  N14  C12  C8   113.91  3.000
 1G6  C8   C12  O13  121.33  3.000
 1G6  N14  C12  O13  124.69  3.000
 1G6  H45  C8   C7   109.40  3.000
 1G6  H45  C8   N9   110.61  3.000
 1G6  C7   C8   N9   111.25  3.000
 1G6  H45  C8   C12  110.45  3.000
 1G6  N9   C8   C12  107.38  3.000
 1G6  C7   C8   C12  107.69  3.000
 1G6  N10  N9   C8   116.13  3.000
 1G6  N11  N10  N9   173.91  3.000
 1G6  H48  C7   H47  107.03  3.000
 1G6  H48  C7   C3   110.89  3.000
 1G6  H47  C7   C3   110.19  3.000
 1G6  H48  C7   C8   108.24  3.000
 1G6  H47  C7   C8   108.26  3.000
 1G6  C3   C7   C8   112.06  3.000
 1G6  C4   C3   C2   118.77  3.000
 1G6  C2   C3   C7   120.53  3.000
 1G6  C4   C3   C7   120.69  3.000
 1G6  H49  C2   C1   119.85  3.000
 1G6  H49  C2   C3   119.40  3.000
 1G6  C1   C2   C3   120.75  3.000
 1G6  H53  C1   C6   120.14  3.000
 1G6  H53  C1   C2   119.86  3.000
 1G6  C6   C1   C2   120.01  3.000
 1G6  H50  C4   C5   119.58  3.000
 1G6  H50  C4   C3   119.74  3.000
 1G6  C5   C4   C3   120.68  3.000
 1G6  H51  C5   C6   119.96  3.000
 1G6  H51  C5   C4   119.91  3.000
 1G6  C6   C5   C4   120.12  3.000
 1G6  H52  C6   C5   120.11  3.000
 1G6  H52  C6   C1   120.22  3.000
 1G6  C5   C6   C1   119.67  3.000
 1G6  N27  C25  C15  114.95  3.000
 1G6  C15  C25  O26  122.38  3.000
 1G6  N27  C25  O26  122.66  3.000
 1G6  H32  C15  N14  105.69  3.000
 1G6  H32  C15  C16  107.26  3.000
 1G6  N14  C15  C16  113.68  3.000
 1G6  H32  C15  C25  106.22  3.000
 1G6  N14  C15  C25  109.85  3.000
 1G6  C16  C15  C25  113.52  3.000
 1G6  H34  C16  H33  106.73  3.000
 1G6  H34  C16  C17  110.71  3.000
 1G6  H33  C16  C17  108.79  3.000
 1G6  H34  C16  C15  110.17  3.000
 1G6  H33  C16  C15  108.68  3.000
 1G6  C17  C16  C15  111.61  3.000
 1G6  C18  C17  C22  118.03  3.000
 1G6  C22  C17  C16  121.49  3.000
 1G6  C18  C17  C16  120.48  3.000
 1G6  H35  C22  C21  119.40  3.000
 1G6  H35  C22  C17  119.54  3.000
 1G6  C21  C22  C17  121.06  3.000
 1G6  H36  C21  C20  119.39  3.000
 1G6  H36  C21  C22  119.73  3.000
 1G6  C20  C21  C22  120.88  3.000
 1G6  C19  C20  C23  120.39  3.000
 1G6  C23  C20  C21  121.53  3.000
 1G6  C19  C20  C21  118.07  3.000
 1G6  H38  C23  H37  105.70  3.000
 1G6  H38  C23  N24  113.99  3.000
 1G6  H37  C23  N24  107.63  3.000
 1G6  H38  C23  C20  108.51  3.000
 1G6  H37  C23  C20  108.47  3.000
 1G6  N24  C23  C20  112.22  3.000
 1G6  H40  N24  H39  106.17  3.000
 1G6  H40  N24  C23  109.61  3.000
 1G6  H39  N24  C23  109.38  3.000
 1G6  H42  C19  C18  119.40  3.000
 1G6  H42  C19  C20  119.59  3.000
 1G6  C18  C19  C20  121.01  3.000
 1G6  H43  C18  C19  119.35  3.000
 1G6  H43  C18  C17  119.70  3.000
 1G6  C19  C18  C17  120.95  3.000
 1G6  H44  N14  C15  116.63  3.000
 1G6  H44  N14  C12  118.16  3.000
 1G6  C15  N14  C12  123.73  3.000
 1G6  H31  N27  C28  116.97  3.000
 1G6  H31  N27  C25  118.85  3.000
 1G6  C28  N27  C25  121.39  3.000
 1G6  H21  C28  C29  109.13  3.000
 1G6  H21  C28  C33  108.12  3.000
 1G6  C29  C28  C33  110.38  3.000
 1G6  H21  C28  N27  108.70  3.000
 1G6  C29  C28  N27  110.08  3.000
 1G6  C33  C28  N27  110.39  3.000
 1G6  N35  C33  O34  124.00  3.000
 1G6  O34  C33  C28  121.83  3.000
 1G6  N35  C33  C28  114.14  3.000
 1G6  H23  C29  H22  106.74  3.000
 1G6  H23  C29  C30  108.12  3.000
 1G6  H22  C29  C30  109.07  3.000
 1G6  H23  C29  C28  108.49  3.000
 1G6  H22  C29  C28  109.07  3.000
 1G6  C30  C29  C28  115.04  3.000
 1G6  H24  C30  C32  108.23  3.000
 1G6  H24  C30  C31  107.91  3.000
 1G6  C32  C30  C31  110.88  3.000
 1G6  H24  C30  C29  108.61  3.000
 1G6  C31  C30  C29  109.08  3.000
 1G6  C32  C30  C29  112.01  3.000
 1G6  H30  C31  H29  107.76  3.000
 1G6  H30  C31  H28  107.65  3.000
 1G6  H29  C31  H28  107.68  3.000
 1G6  H30  C31  C30  110.87  3.000
 1G6  H29  C31  C30  111.47  3.000
 1G6  H28  C31  C30  111.23  3.000
 1G6  H27  C32  H26  108.04  3.000
 1G6  H27  C32  H25  107.18  3.000
 1G6  H26  C32  H25  107.55  3.000
 1G6  H27  C32  C30  112.28  3.000
 1G6  H26  C32  C30  110.83  3.000
 1G6  H25  C32  C30  110.76  3.000
 1G6  C47  S48  C51  104.78  3.000
 1G6  C51  S48  O49  108.97  3.000
 1G6  C47  S48  O49  110.27  3.000
 1G6  O49  S48  O50  116.86  3.000
 1G6  C51  S48  O50  108.25  3.000
 1G6  C47  S48  O50  107.03  3.000
 1G6  H3   C51  H2   109.86  3.000
 1G6  H3   C51  H1   109.80  3.000
 1G6  H2   C51  H1   110.34  3.000
 1G6  H3   C51  S48  106.94  3.000
 1G6  H2   C51  S48  109.14  3.000
 1G6  H1   C51  S48  110.70  3.000
 1G6  H7   C46  H6   105.23  3.000
 1G6  H7   C46  C36  109.16  3.000
 1G6  H6   C46  C36  106.94  3.000
 1G6  H7   C46  C47  110.66  3.000
 1G6  H6   C46  C47  104.66  3.000
 1G6  C36  C46  C47  119.14  3.000
 1G6  H8   C36  N35  106.13  3.000
 1G6  H8   C36  C37  107.84  3.000
 1G6  N35  C36  C37  110.14  3.000
 1G6  H8   C36  C46  105.42  3.000
 1G6  N35  C36  C46  113.90  3.000
 1G6  C37  C36  C46  112.90  3.000
 1G6  H10  C37  H9   106.36  3.000
 1G6  H10  C37  C38  110.29  3.000
 1G6  H9   C37  C38  109.66  3.000
 1G6  H10  C37  C36  107.97  3.000
 1G6  H9   C37  C36  110.07  3.000
 1G6  C38  C37  C36  112.30  3.000
 1G6  C39  C38  C43  117.90  3.000
 1G6  C43  C38  C37  120.86  3.000
 1G6  C39  C38  C37  121.23  3.000
 1G6  H11  C43  C42  119.11  3.000
 1G6  H11  C43  C38  119.68  3.000
 1G6  C42  C43  C38  121.21  3.000
 1G6  H12  C42  C41  119.15  3.000
 1G6  H12  C42  C43  120.07  3.000
 1G6  C41  C42  C43  120.78  3.000
 1G6  C40  C41  C44  119.98  3.000
 1G6  C44  C41  C42  121.93  3.000
 1G6  C40  C41  C42  118.06  3.000
 1G6  H14  C44  H13  105.40  3.000
 1G6  H14  C44  N45  113.87  3.000
 1G6  H13  C44  N45  107.60  3.000
 1G6  H14  C44  C41  108.63  3.000
 1G6  H13  C44  C41  107.63  3.000
 1G6  N45  C44  C41  113.22  3.000
 1G6  H16  N45  H15  106.60  3.000
 1G6  H16  N45  C44  110.05  3.000
 1G6  H15  N45  C44  109.47  3.000
 1G6  H18  C40  C39  119.29  3.000
 1G6  H18  C40  C41  119.61  3.000
 1G6  C39  C40  C41  121.10  3.000
 1G6  H19  C39  C40  119.35  3.000
 1G6  H19  C39  C38  119.70  3.000
 1G6  C40  C39  C38  120.94  3.000
 1G6  H20  N35  C36  117.10  3.000
 1G6  H20  N35  C33  118.86  3.000
 1G6  C36  N35  C33  123.95  3.000
 1G6  H5   C47  H4   106.98  3.000
 1G6  H5   C47  C46  112.56  3.000
 1G6  H4   C47  C46  109.28  3.000
 1G6  H5   C47  S48  104.22  3.000
 1G6  H4   C47  S48  104.52  3.000
 1G6  C46  C47  S48  118.44  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
 1G6  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 1G6  CONST_02  C6   C1   C2   C3      0.00   0.0  0
 1G6  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 1G6  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 1G6  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 1G6  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 1G6  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 1G6  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 1G6  CONST_09  C19  C18  C17  C22     0.00   0.0  0
 1G6  CONST_10  C19  C20  C21  C22     0.00   0.0  0
 1G6  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 1G6  CONST_12  C18  C17  C22  C21     0.00   0.0  0
 1G6  CONST_13  C41  C40  C39  C38     0.00   0.0  0
 1G6  CONST_14  C41  C42  C43  C38     0.00   0.0  0
 1G6  CONST_15  C40  C39  C38  C43     0.00   0.0  0
 1G6  CONST_16  C40  C41  C42  C43     0.00   0.0  0
 1G6  CONST_17  C39  C38  C43  C42     0.00   0.0  0
 1G6  CONST_18  C39  C40  C41  C42     0.00   0.0  0
 1G6  CONST_19  C5   C4   C3   C7    180.00   0.0  0
 1G6  CONST_20  C1   C2   C3   C7    180.00   0.0  0
 1G6  CONST_21  C19  C18  C17  C16   180.00   0.0  0
 1G6  CONST_22  C21  C22  C17  C16   180.00   0.0  0
 1G6  CONST_23  C23  C20  C21  C22   180.00   0.0  0
 1G6  CONST_24  C18  C19  C20  C23   180.00   0.0  0
 1G6  CONST_25  C40  C39  C38  C37   180.00   0.0  0
 1G6  CONST_26  C42  C43  C38  C37   180.00   0.0  0
 1G6  CONST_27  C44  C41  C42  C43   180.00   0.0  0
 1G6  CONST_28  C39  C40  C41  C44   180.00   0.0  0
 1G6  CONST_29  H51  C5   C4   C3    180.00   0.0  0
 1G6  CONST_30  H53  C1   C2   C3    180.00   0.0  0
 1G6  CONST_31  H50  C4   C3   C2    180.00   0.0  0
 1G6  CONST_32  H52  C6   C1   C2    180.00   0.0  0
 1G6  CONST_33  H49  C2   C3   C4    180.00   0.0  0
 1G6  CONST_34  H42  C19  C18  C17   180.00   0.0  0
 1G6  CONST_35  H36  C21  C22  C17   180.00   0.0  0
 1G6  CONST_36  H43  C18  C17  C22   180.00   0.0  0
 1G6  CONST_37  H35  C22  C21  C20   180.00   0.0  0
 1G6  CONST_38  H18  C40  C39  C38   180.00   0.0  0
 1G6  CONST_39  H12  C42  C43  C38   180.00   0.0  0
 1G6  CONST_40  H19  C39  C38  C43   180.00   0.0  0
 1G6  CONST_41  H11  C43  C42  C41   180.00   0.0  0
 1G6  CONST_42  C15  N14  C12  O13     0.00   0.0  0
 1G6  CONST_44  C28  N27  C25  O26     0.00   0.0  0
 1G6  CONST_45  C28  N27  C25  C15   180.00   0.0  0
 1G6  CONST_46  C36  N35  C33  C28   180.00   0.0  0
 1G6  CONST_47  C36  N35  C33  O34     0.00   0.0  0
 1G6  CONST_48  H44  N14  C12  O13   180.00   0.0  0
 1G6  CONST_49  H31  N27  C25  O26   180.00   0.0  0
 1G6  CONST_50  H20  N35  C33  C28     0.00   0.0  0
 1G6  Var_01    C4   C3   C7   C8    -76.15  30.0  2
 1G6  Var_02    C18  C17  C16  C15    80.47  30.0  2
 1G6  Var_03    N24  C23  C20  C21   -34.21  30.0  2
 1G6  Var_04    C39  C38  C37  C36   104.93  30.0  2
 1G6  Var_05    N45  C44  C41  C42   -22.61  30.0  2
 1G6  Var_06    H39  N24  C23  C20   173.08  30.0  3
 1G6  Var_07    H15  N45  C44  C41   162.47  30.0  3
 1G6  Var_08    C32  C30  C29  C28   -58.14  30.0  3
 1G6  Var_09    C46  C47  S48  O50   169.19  30.0  1
 1G6  Var_10    C36  C46  C47  S48    69.09  30.0  3
 1G6  Var_11    H25  C32  C30  C29  -177.89  30.0  3
 1G6  Var_12    H28  C31  C30  C29  -178.07  30.0  3
 1G6  Var_13    H1   C51  S48  O50  -178.23  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
 1G6  chir_01  C8   C12  C7   N9   positiv
 1G6  chir_02  C15  N14  C16  C25  positiv
 1G6  chir_03  C28  N27  C29  C33  negativ
 1G6  chir_04  C36  N35  C46  C37  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
 1G6  plan-1  C7   0.020
 1G6  plan-1  C3   0.020
 1G6  plan-1  C2   0.020
 1G6  plan-1  C1   0.020
 1G6  plan-1  C4   0.020
 1G6  plan-1  C5   0.020
 1G6  plan-1  C6   0.020
 1G6  plan-1  H49  0.020
 1G6  plan-1  H53  0.020
 1G6  plan-1  H50  0.020
 1G6  plan-1  H51  0.020
 1G6  plan-1  H52  0.020
 1G6  plan-2  C8   0.020
 1G6  plan-2  N9   0.020
 1G6  plan-2  N10  0.020
 1G6  plan-2  N11  0.020
 1G6  plan-3  C16  0.020
 1G6  plan-3  C17  0.020
 1G6  plan-3  C22  0.020
 1G6  plan-3  C21  0.020
 1G6  plan-3  C20  0.020
 1G6  plan-3  C23  0.020
 1G6  plan-3  C19  0.020
 1G6  plan-3  C18  0.020
 1G6  plan-3  H35  0.020
 1G6  plan-3  H36  0.020
 1G6  plan-3  H42  0.020
 1G6  plan-3  H43  0.020
 1G6  plan-4  C37  0.020
 1G6  plan-4  C38  0.020
 1G6  plan-4  C43  0.020
 1G6  plan-4  C42  0.020
 1G6  plan-4  C41  0.020
 1G6  plan-4  C44  0.020
 1G6  plan-4  C40  0.020
 1G6  plan-4  C39  0.020
 1G6  plan-4  H11  0.020
 1G6  plan-4  H12  0.020
 1G6  plan-4  H18  0.020
 1G6  plan-4  H19  0.020
 1G6  plan-5  C12  0.020
 1G6  plan-5  O13  0.020
 1G6  plan-5  C8   0.020
 1G6  plan-5  C15  0.020
 1G6  plan-5  N14  0.020
 1G6  plan-5  H44  0.020
 1G6  plan-6  C25  0.020
 1G6  plan-6  O26  0.020
 1G6  plan-6  C15  0.020
 1G6  plan-6  N27  0.020
 1G6  plan-6  C28  0.020
 1G6  plan-6  H31  0.020
 1G6  plan-7  C28  0.020
 1G6  plan-7  C33  0.020
 1G6  plan-7  O34  0.020
 1G6  plan-7  C36  0.020
 1G6  plan-7  N35  0.020
 1G6  plan-7  H20  0.020

