# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 03:32:12 2020
#   Inital geometry file: a 226 line input string
#   Ligand name: "(2S)-N-[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-2-[(azanylidene-$l^{4}-azanylidene)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
#
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
 1G1  1G1  "N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form"  peptide  95  46  .  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_1G1
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
 1G1  C12  C  C      0   0.585  10.7887  -138.5043  21.1145
 1G1  O13  O  O      0  -0.471  11.2657  -139.5290  20.6618
 1G1  C8   C  CH1    0  -0.239  11.3652  -137.8157  22.3418
 1G1  N9   N  N      0  -0.352  11.8900  -138.8532  23.2236
 1G1  N10  N  N      1   0.362  11.9031  -138.5897  24.4127
 1G1  N11  N  N     -1  -0.215  11.9511  -138.4579  25.5272
 1G1  C7   C  CH2    0  -0.511  12.4798  -136.8597  21.8721
 1G1  C3   C  CR6    0   0.108  13.1407  -136.1848  23.0379
 1G1  C2   C  CR16   0  -0.295  12.5362  -135.0932  23.6582
 1G1  C1   C  CR16   0  -0.238  13.1055  -134.5119  24.7819
 1G1  C4   C  CR16   0  -0.305  14.3316  -136.6789  23.5629
 1G1  C5   C  CR16   0  -0.235  14.9035  -136.1008  24.6884
 1G1  C6   C  CR16   0  -0.267  14.2905  -135.0174  25.3025
 1G1  N14  N  NH1    0  -0.646   9.7668  -137.8481  20.5433
 1G1  C15  C  CH1    0  -0.183   9.3337  -138.1579  19.2005
 1G1  C25  C  C      0   0.571  10.4903  -137.8944  18.2311
 1G1  O26  O  O      0  -0.472  11.1739  -136.8907  18.3391
 1G1  C16  C  CH2    0  -0.451   8.1359  -137.2734  18.8508
 1G1  C17  C  CH1    0  -0.264   7.5032  -137.5235  17.4810
 1G1  C18  C  CH3    0  -0.649   6.9654  -138.9443  17.3392
 1G1  C19  C  CH3    0  -0.671   6.3855  -136.5090  17.2565
 1G1  N27  N  NH1    0  -0.613  10.6524  -138.8284  17.2835
 1G1  C28  C  CH1    0  -0.253  11.5547  -138.7137  16.1703
 1G1  C33  C  C      0   0.593  10.7539  -138.8318  14.8702
 1G1  O34  O  O      0  -0.471   9.5905  -139.1964  14.8633
 1G1  C29  C  CH2    0  -0.405  12.6647  -139.7725  16.2277
 1G1  C30  C  CH1    0  -0.245  13.5387  -139.7177  17.4812
 1G1  C31  C  CH3    0  -0.651  14.4729  -140.9242  17.5031
 1G1  C32  C  CH3    0  -0.665  14.3418  -138.4237  17.5640
 1G1  O50  O  OS     0  -0.679  15.2568  -139.0367  10.7414
 1G1  S48  S  S      0   1.202  14.1268  -139.0796  11.6690
 1G1  O49  O  OS     0  -0.679  14.1310  -138.0981  12.7636
 1G1  C51  C  CH3    0  -0.809  14.0364  -140.7103  12.3717
 1G1  C46  C  CH2    0  -0.458  11.2895  -139.1620  11.3618
 1G1  C36  C  CH1    0  -0.087  10.8192  -138.2401  12.4886
 1G1  C37  C  CH2    0  -0.535  10.9415  -136.7433  12.1513
 1G1  C38  C  CR6    0   0.128  10.5762  -135.8962  13.3374
 1G1  C43  C  CR16   0  -0.310  11.5667  -135.3031  14.1154
 1G1  C42  C  CR16   0  -0.281  11.2470  -134.6187  15.2783
 1G1  C41  C  CR6    0   0.082   9.9276  -134.5088  15.7058
 1G1  C44  C  CH2    0  -0.345   9.6186  -133.8324  17.0168
 1G1  N45  N  NH2    0  -0.787   8.2849  -133.2635  17.0582
 1G1  C40  C  CR16   0  -0.273   8.9336  -135.0791  14.9158
 1G1  C39  C  CR16   0  -0.275   9.2545  -135.7628  13.7516
 1G1  N35  N  NH1    0  -0.659  11.4515  -138.5201  13.7617
 1G1  H43  H  HCH1   0   0.297  10.5846  -137.2355  22.8461
 1G1  H45  H  HCH2   0   0.269  13.2091  -137.4304  21.2940
 1G1  H46  H  HCH2   0   0.272  12.0363  -136.1254  21.1961
 1G1  H47  H  HCR6   0   0.250  11.6102  -134.6947  23.2588
 1G1  H48  H  HCR6   0   0.255  12.6241  -133.6639  25.2518
 1G1  H49  H  HCR6   0   0.252  14.8155  -137.5252  23.0894
 1G1  H50  H  HCR6   0   0.255  15.8296  -136.4969  25.0848
 1G1  H51  H  HCR6   0   0.255  14.7355  -134.5653  26.1795
 1G1  H42  H  HNH1   0   0.405   9.4762  -136.9668  20.9381
 1G1  H32  H  HCH1   0   0.269   9.0340  -139.2086  19.1623
 1G1  H33  H  HCH2   0   0.244   8.4500  -136.2264  18.9117
 1G1  H34  H  HCH2   0   0.245   7.3740  -137.4182  19.6248
 1G1  H35  H  HCH1   0   0.254   8.2570  -137.3664  16.7021
 1G1  H39  H  HCH3   0   0.218   7.7457  -139.7029  17.4106
 1G1  H40  H  HCH3   0   0.212   6.2212  -139.1606  18.1100
 1G1  H41  H  HCH3   0   0.229   6.4858  -139.0762  16.3683
 1G1  H36  H  HCH3   0   0.221   5.9286  -136.6458  16.2747
 1G1  H37  H  HCH3   0   0.212   5.5993  -136.6196  18.0075
 1G1  H38  H  HCH3   0   0.241   6.7628  -135.4857  17.3053
 1G1  H31  H  HNH1   0   0.395  10.0066  -139.6019  17.2610
 1G1  H21  H  HCH1   0   0.285  11.9890  -137.7113  16.2034
 1G1  H22  H  HCH2   0   0.239  12.2040  -140.7632  16.1493
 1G1  H23  H  HCH2   0   0.215  13.3103  -139.6657  15.3497
 1G1  H24  H  HCH1   0   0.238  12.8856  -139.7748  18.3581
 1G1  H28  H  HCH3   0   0.227  15.0873  -140.9281  18.4049
 1G1  H29  H  HCH3   0   0.225  13.9177  -141.8634  17.4751
 1G1  H30  H  HCH3   0   0.211  15.1473  -140.9100  16.6433
 1G1  H25  H  HCH3   0   0.227  14.9700  -138.4165  18.4566
 1G1  H26  H  HCH3   0   0.208  15.0016  -138.3190  16.6982
 1G1  H27  H  HCH3   0   0.236  13.7008  -137.5440  17.6134
 1G1  H1   H  HCH3   0   0.285  13.1984  -140.7810  13.0607
 1G1  H2   H  HCH3   0   0.304  13.9362  -141.4430  11.5740
 1G1  H3   H  HCH3   0   0.318  14.9717  -140.8723  12.9062
 1G1  H4   H  HCH2   0   0.324  12.7606  -139.6061   9.8652
 1G1  H5   H  HCH2   0   0.322  12.7080  -137.8979  10.2706
 1G1  H6   H  HCH2   0   0.280  10.5597  -139.0834  10.5525
 1G1  H7   H  HCH2   0   0.268  11.2313  -140.1967  11.7053
 1G1  H8   H  HCH1   0   0.273   9.7611  -138.4628  12.6279
 1G1  H9   H  HCH2   0   0.248  11.9618  -136.5070  11.8415
 1G1  H10  H  HCH2   0   0.258  10.2947  -136.5317  11.2957
 1G1  H11  H  HCR6   0   0.239  12.6050  -135.3849  13.8127
 1G1  H12  H  HCR6   0   0.235  12.0397  -134.1684  15.8651
 1G1  H13  H  HCH2   0   0.249   9.6898  -134.5880  17.8043
 1G1  H14  H  HCH2   0   0.211  10.4160  -133.1066  17.2293
 1G1  H15  H  HNH2   0   0.352   8.0771  -132.9602  17.9999
 1G1  H16  H  HNH2   0   0.343   8.2458  -132.4354  16.4772
 1G1  H18  H  HCR6   0   0.249   7.8999  -134.9958  15.2246
 1G1  H19  H  HCR6   0   0.235   8.4615  -136.2139  13.1649
 1G1  H20  H  HNH1   0   0.402  12.3972  -138.1815  13.8685
 1G1  C47  C  CH2    0  -0.643  12.6340  -138.9038  10.6911

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
 1G1  O50  S48  double    1.463  0.020  1.463
 1G1  C47  C46  single    1.525  0.020  1.525
 1G1  C47  S48  single    1.793  0.020  1.793
 1G1  C46  C36  single    1.530  0.020  1.530
 1G1  S48  C51  single    1.778  0.020  1.778
 1G1  S48  O49  double    1.470  0.020  1.470
 1G1  C37  C36  single    1.539  0.020  1.539
 1G1  C37  C38  single    1.503  0.020  1.503
 1G1  C43  C38  aromatic  1.392  0.020  1.392
 1G1  C43  C42  aromatic  1.387  0.020  1.387
 1G1  C36  N35  single    1.449  0.020  1.449
 1G1  C38  C39  aromatic  1.392  0.020  1.392
 1G1  C42  C41  aromatic  1.391  0.020  1.391
 1G1  C39  C40  aromatic  1.388  0.020  1.388
 1G1  C41  C40  aromatic  1.392  0.020  1.392
 1G1  C41  C44  single    1.507  0.020  1.507
 1G1  N35  C33  single    1.346  0.020  1.346
 1G1  C44  N45  single    1.451  0.020  1.451
 1G1  C33  O34  double    1.219  0.020  1.219
 1G1  C33  C28  single    1.531  0.020  1.531
 1G1  C29  C28  single    1.535  0.020  1.535
 1G1  C29  C30  single    1.529  0.020  1.529
 1G1  C28  N27  single    1.438  0.020  1.438
 1G1  C32  C30  single    1.525  0.020  1.525
 1G1  C30  C31  single    1.526  0.020  1.526
 1G1  N27  C25  single    1.340  0.020  1.340
 1G1  O26  C25  double    1.219  0.020  1.219
 1G1  C25  C15  single    1.532  0.020  1.532
 1G1  C19  C17  single    1.526  0.020  1.526
 1G1  C17  C16  single    1.529  0.020  1.529
 1G1  C17  C18  single    1.526  0.020  1.526
 1G1  C16  C15  single    1.529  0.020  1.529
 1G1  C15  N14  single    1.445  0.020  1.445
 1G1  N14  C12  single    1.342  0.020  1.342
 1G1  O13  C12  double    1.218  0.020  1.218
 1G1  C12  C8   single    1.521  0.020  1.521
 1G1  C8   C7   single    1.542  0.020  1.542
 1G1  C8   N9   single    1.459  0.020  1.459
 1G1  C7   C3   single    1.500  0.020  1.500
 1G1  N9   N10  double    1.218  0.020  1.218
 1G1  N10  N11  double    1.123  0.020  1.123
 1G1  C3   C2   aromatic  1.393  0.020  1.393
 1G1  C3   C4   aromatic  1.392  0.020  1.392
 1G1  C2   C1   aromatic  1.387  0.020  1.387
 1G1  C4   C5   aromatic  1.389  0.020  1.389
 1G1  C1   C6   aromatic  1.390  0.020  1.390
 1G1  C5   C6   aromatic  1.388  0.020  1.388
 1G1  C51  H1   single    0.970  0.020  1.090
 1G1  C51  H2   single    0.970  0.020  1.090
 1G1  C51  H3   single    0.970  0.020  1.090
 1G1  C47  H4   single    0.970  0.020  1.090
 1G1  C47  H5   single    0.970  0.020  1.090
 1G1  C46  H6   single    0.970  0.020  1.090
 1G1  C46  H7   single    0.970  0.020  1.090
 1G1  C36  H8   single    0.970  0.020  1.090
 1G1  C37  H9   single    0.970  0.020  1.090
 1G1  C37  H10  single    0.970  0.020  1.090
 1G1  C43  H11  single    0.930  0.020  1.080
 1G1  C42  H12  single    0.930  0.020  1.080
 1G1  C44  H13  single    0.970  0.020  1.090
 1G1  C44  H14  single    0.970  0.020  1.090
 1G1  N45  H15  single    0.890  0.020  1.040
 1G1  N45  H16  single    0.890  0.020  1.040
 1G1  C40  H18  single    0.930  0.020  1.080
 1G1  C39  H19  single    0.930  0.020  1.080
 1G1  N35  H20  single    0.890  0.020  1.040
 1G1  C28  H21  single    0.970  0.020  1.090
 1G1  C29  H22  single    0.970  0.020  1.090
 1G1  C29  H23  single    0.970  0.020  1.090
 1G1  C30  H24  single    0.970  0.020  1.090
 1G1  C32  H25  single    0.970  0.020  1.090
 1G1  C32  H26  single    0.970  0.020  1.090
 1G1  C32  H27  single    0.970  0.020  1.090
 1G1  C31  H28  single    0.970  0.020  1.090
 1G1  C31  H29  single    0.970  0.020  1.090
 1G1  C31  H30  single    0.970  0.020  1.090
 1G1  N27  H31  single    0.860  0.020  1.020
 1G1  C15  H32  single    0.970  0.020  1.090
 1G1  C16  H33  single    0.970  0.020  1.090
 1G1  C16  H34  single    0.970  0.020  1.090
 1G1  C17  H35  single    0.970  0.020  1.090
 1G1  C19  H36  single    0.970  0.020  1.090
 1G1  C19  H37  single    0.970  0.020  1.090
 1G1  C19  H38  single    0.970  0.020  1.090
 1G1  C18  H39  single    0.970  0.020  1.090
 1G1  C18  H40  single    0.970  0.020  1.090
 1G1  C18  H41  single    0.970  0.020  1.090
 1G1  N14  H42  single    0.860  0.020  1.020
 1G1  C8   H43  single    0.970  0.020  1.090
 1G1  C7   H45  single    0.970  0.020  1.090
 1G1  C7   H46  single    0.970  0.020  1.090
 1G1  C2   H47  single    0.930  0.020  1.080
 1G1  C1   H48  single    0.930  0.020  1.080
 1G1  C4   H49  single    0.930  0.020  1.080
 1G1  C5   H50  single    0.930  0.020  1.080
 1G1  C6   H51  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
 1G1  N14  C12  C8   114.25  3.000
 1G1  C8   C12  O13  122.18  3.000
 1G1  N14  C12  O13  123.48  3.000
 1G1  H43  C8   C7   109.09  3.000
 1G1  H43  C8   N9   110.77  3.000
 1G1  C7   C8   N9   111.40  3.000
 1G1  H43  C8   C12  109.95  3.000
 1G1  N9   C8   C12  107.58  3.000
 1G1  C7   C8   C12  108.00  3.000
 1G1  N10  N9   C8   116.10  3.000
 1G1  N11  N10  N9   173.97  3.000
 1G1  H46  C7   H45  107.16  3.000
 1G1  H46  C7   C3   110.93  3.000
 1G1  H45  C7   C3   110.63  3.000
 1G1  H46  C7   C8   108.18  3.000
 1G1  H45  C7   C8   108.68  3.000
 1G1  C3   C7   C8   111.14  3.000
 1G1  C4   C3   C2   118.76  3.000
 1G1  C4   C3   C7   120.68  3.000
 1G1  C2   C3   C7   120.48  3.000
 1G1  H47  C2   C1   119.65  3.000
 1G1  H47  C2   C3   119.63  3.000
 1G1  C1   C2   C3   120.72  3.000
 1G1  H48  C1   C6   120.11  3.000
 1G1  H48  C1   C2   119.83  3.000
 1G1  C6   C1   C2   120.06  3.000
 1G1  H49  C4   C5   119.69  3.000
 1G1  H49  C4   C3   119.62  3.000
 1G1  C5   C4   C3   120.69  3.000
 1G1  H50  C5   C6   120.10  3.000
 1G1  H50  C5   C4   119.80  3.000
 1G1  C6   C5   C4   120.11  3.000
 1G1  H51  C6   C5   120.19  3.000
 1G1  H51  C6   C1   120.15  3.000
 1G1  C5   C6   C1   119.66  3.000
 1G1  H42  N14  C15  117.70  3.000
 1G1  H42  N14  C12  118.69  3.000
 1G1  C15  N14  C12  121.27  3.000
 1G1  H32  C15  C16  109.46  3.000
 1G1  H32  C15  C25  110.49  3.000
 1G1  C16  C15  C25  110.31  3.000
 1G1  H32  C15  N14  108.71  3.000
 1G1  C16  C15  N14  108.87  3.000
 1G1  C25  C15  N14  108.96  3.000
 1G1  N27  C25  O26  124.65  3.000
 1G1  O26  C25  C15  120.58  3.000
 1G1  N27  C25  C15  114.76  3.000
 1G1  H34  C16  H33  106.65  3.000
 1G1  H34  C16  C17  108.87  3.000
 1G1  H33  C16  C17  108.96  3.000
 1G1  H34  C16  C15  107.86  3.000
 1G1  H33  C16  C15  108.40  3.000
 1G1  C17  C16  C15  115.74  3.000
 1G1  H35  C17  C19  107.71  3.000
 1G1  H35  C17  C18  108.06  3.000
 1G1  C19  C17  C18  110.32  3.000
 1G1  H35  C17  C16  109.19  3.000
 1G1  C18  C17  C16  112.41  3.000
 1G1  C19  C17  C16  109.03  3.000
 1G1  H41  C18  H40  107.72  3.000
 1G1  H41  C18  H39  106.78  3.000
 1G1  H40  C18  H39  107.66  3.000
 1G1  H41  C18  C17  110.50  3.000
 1G1  H40  C18  C17  111.02  3.000
 1G1  H39  C18  C17  112.92  3.000
 1G1  H38  C19  H37  108.22  3.000
 1G1  H38  C19  H36  107.60  3.000
 1G1  H37  C19  H36  107.72  3.000
 1G1  H38  C19  C17  111.31  3.000
 1G1  H37  C19  C17  111.01  3.000
 1G1  H36  C19  C17  110.83  3.000
 1G1  H31  N27  C28  116.50  3.000
 1G1  H31  N27  C25  118.24  3.000
 1G1  C28  N27  C25  124.59  3.000
 1G1  H21  C28  C29  110.13  3.000
 1G1  H21  C28  C33  107.71  3.000
 1G1  C29  C28  C33  110.90  3.000
 1G1  H21  C28  N27  107.40  3.000
 1G1  C29  C28  N27  111.71  3.000
 1G1  C33  C28  N27  108.84  3.000
 1G1  N35  C33  O34  123.99  3.000
 1G1  O34  C33  C28  121.79  3.000
 1G1  N35  C33  C28  114.22  3.000
 1G1  H23  C29  H22  106.19  3.000
 1G1  H23  C29  C30  108.47  3.000
 1G1  H22  C29  C30  109.36  3.000
 1G1  H23  C29  C28  109.21  3.000
 1G1  H22  C29  C28  108.48  3.000
 1G1  C30  C29  C28  114.79  3.000
 1G1  H24  C30  C32  108.35  3.000
 1G1  H24  C30  C31  108.20  3.000
 1G1  C32  C30  C31  110.34  3.000
 1G1  H24  C30  C29  108.29  3.000
 1G1  C31  C30  C29  109.47  3.000
 1G1  C32  C30  C29  112.08  3.000
 1G1  H30  C31  H29  107.75  3.000
 1G1  H30  C31  H28  107.62  3.000
 1G1  H29  C31  H28  107.74  3.000
 1G1  H30  C31  C30  110.86  3.000
 1G1  H29  C31  C30  111.63  3.000
 1G1  H28  C31  C30  111.06  3.000
 1G1  H27  C32  H26  108.28  3.000
 1G1  H27  C32  H25  107.23  3.000
 1G1  H26  C32  H25  107.43  3.000
 1G1  H27  C32  C30  112.19  3.000
 1G1  H26  C32  C30  110.85  3.000
 1G1  H25  C32  C30  110.67  3.000
 1G1  C47  S48  C51  105.26  3.000
 1G1  C51  S48  O49  108.55  3.000
 1G1  C47  S48  O49  110.06  3.000
 1G1  O49  S48  O50  116.77  3.000
 1G1  C51  S48  O50  108.47  3.000
 1G1  C47  S48  O50  107.12  3.000
 1G1  H3   C51  H2   109.80  3.000
 1G1  H3   C51  H1   109.94  3.000
 1G1  H2   C51  H1   110.48  3.000
 1G1  H3   C51  S48  106.66  3.000
 1G1  H2   C51  S48  109.43  3.000
 1G1  H1   C51  S48  110.45  3.000
 1G1  H7   C46  H6   105.40  3.000
 1G1  H7   C46  C36  108.85  3.000
 1G1  H6   C46  C36  107.27  3.000
 1G1  H7   C46  C47  110.23  3.000
 1G1  H6   C46  C47  104.54  3.000
 1G1  C36  C46  C47  119.54  3.000
 1G1  H8   C36  N35  105.77  3.000
 1G1  H8   C36  C37  107.68  3.000
 1G1  N35  C36  C37  110.24  3.000
 1G1  H8   C36  C46  105.63  3.000
 1G1  N35  C36  C46  113.36  3.000
 1G1  C37  C36  C46  113.59  3.000
 1G1  H10  C37  H9   106.79  3.000
 1G1  H10  C37  C38  111.40  3.000
 1G1  H9   C37  C38  109.21  3.000
 1G1  H10  C37  C36  108.22  3.000
 1G1  H9   C37  C36  110.29  3.000
 1G1  C38  C37  C36  110.85  3.000
 1G1  C39  C38  C43  117.94  3.000
 1G1  C39  C38  C37  121.33  3.000
 1G1  C43  C38  C37  120.55  3.000
 1G1  H11  C43  C42  119.47  3.000
 1G1  H11  C43  C38  119.54  3.000
 1G1  C42  C43  C38  120.99  3.000
 1G1  H12  C42  C41  119.62  3.000
 1G1  H12  C42  C43  119.36  3.000
 1G1  C41  C42  C43  121.02  3.000
 1G1  C40  C41  C44  122.08  3.000
 1G1  C44  C41  C42  119.81  3.000
 1G1  C40  C41  C42  118.06  3.000
 1G1  H14  C44  H13  105.65  3.000
 1G1  H14  C44  N45  113.74  3.000
 1G1  H13  C44  N45  108.08  3.000
 1G1  H14  C44  C41  108.41  3.000
 1G1  H13  C44  C41  107.63  3.000
 1G1  N45  C44  C41  112.91  3.000
 1G1  H16  N45  H15  106.33  3.000
 1G1  H16  N45  C44  109.87  3.000
 1G1  H15  N45  C44  109.46  3.000
 1G1  H18  C40  C39  119.88  3.000
 1G1  H18  C40  C41  119.26  3.000
 1G1  C39  C40  C41  120.86  3.000
 1G1  H19  C39  C40  119.31  3.000
 1G1  H19  C39  C38  119.58  3.000
 1G1  C40  C39  C38  121.10  3.000
 1G1  H20  N35  C36  115.89  3.000
 1G1  H20  N35  C33  118.40  3.000
 1G1  C36  N35  C33  122.83  3.000
 1G1  H5   C47  H4   107.05  3.000
 1G1  H5   C47  C46  112.64  3.000
 1G1  H4   C47  C46  109.04  3.000
 1G1  H5   C47  S48  104.11  3.000
 1G1  H4   C47  S48  104.65  3.000
 1G1  C46  C47  S48  118.53  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
 1G1  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 1G1  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 1G1  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 1G1  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 1G1  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 1G1  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 1G1  CONST_07  C41  C42  C43  C38     0.00   0.0  0
 1G1  CONST_08  C41  C40  C39  C38     0.00   0.0  0
 1G1  CONST_09  C40  C39  C38  C43     0.00   0.0  0
 1G1  CONST_10  C40  C41  C42  C43     0.00   0.0  0
 1G1  CONST_11  C39  C38  C43  C42     0.00   0.0  0
 1G1  CONST_12  C39  C40  C41  C42     0.00   0.0  0
 1G1  CONST_13  C1   C2   C3   C7    180.00   0.0  0
 1G1  CONST_14  C5   C4   C3   C7    180.00   0.0  0
 1G1  CONST_15  C42  C43  C38  C37   180.00   0.0  0
 1G1  CONST_16  C40  C39  C38  C37   180.00   0.0  0
 1G1  CONST_17  C44  C41  C42  C43   180.00   0.0  0
 1G1  CONST_18  C39  C40  C41  C44   180.00   0.0  0
 1G1  CONST_19  H48  C1   C2   C3    180.00   0.0  0
 1G1  CONST_20  H50  C5   C4   C3    180.00   0.0  0
 1G1  CONST_21  H49  C4   C3   C2    180.00   0.0  0
 1G1  CONST_22  H51  C6   C1   C2    180.00   0.0  0
 1G1  CONST_23  H47  C2   C3   C4    180.00   0.0  0
 1G1  CONST_24  H12  C42  C43  C38   180.00   0.0  0
 1G1  CONST_25  H18  C40  C39  C38   180.00   0.0  0
 1G1  CONST_26  H19  C39  C38  C43   180.00   0.0  0
 1G1  CONST_27  H11  C43  C42  C41   180.00   0.0  0
 1G1  CONST_28  C15  N14  C12  O13     0.00   0.0  0
 1G1  CONST_30  C28  N27  C25  C15   180.00   0.0  0
 1G1  CONST_31  C28  N27  C25  O26     0.00   0.0  0
 1G1  CONST_34  H42  N14  C12  O13   180.00   0.0  0
 1G1  CONST_35  H31  N27  C25  C15     0.00   0.0  0
 1G1  CONST_36  H20  N35  C33  C28     0.00   0.0  0
 1G1  Var_01    C2   C3   C7   C8    -79.50  30.0  2
 1G1  Var_02    C43  C38  C37  C36   102.01  30.0  2
 1G1  Var_03    N45  C44  C41  C42   153.97  30.0  2
 1G1  Var_04    H15  N45  C44  C41   170.81  30.0  3
 1G1  Var_05    C19  C17  C16  C15  -176.58  30.0  1
 1G1  Var_06    C32  C30  C29  C28   -64.67  30.0  3
 1G1  Var_07    C46  C47  S48  O50   169.20  30.0  1
 1G1  Var_08    C36  C46  C47  S48    65.07  30.0  3
 1G1  Var_09    H36  C19  C17  C16   178.62  30.0  3
 1G1  Var_10    H39  C18  C17  C16   -62.79  30.0  3
 1G1  Var_11    H25  C32  C30  C29  -178.98  30.0  3
 1G1  Var_12    H28  C31  C30  C29  -178.17  30.0  3
 1G1  Var_13    H1   C51  S48  O50  -179.42  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
 1G1  chir_01  C8   C12  C7   N9   positiv
 1G1  chir_02  C15  N14  C16  C25  negativ
 1G1  chir_03  C28  N27  C29  C33  negativ
 1G1  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
 1G1  plan-1  C7   0.020
 1G1  plan-1  C3   0.020
 1G1  plan-1  C2   0.020
 1G1  plan-1  C1   0.020
 1G1  plan-1  C4   0.020
 1G1  plan-1  C5   0.020
 1G1  plan-1  C6   0.020
 1G1  plan-1  H47  0.020
 1G1  plan-1  H48  0.020
 1G1  plan-1  H49  0.020
 1G1  plan-1  H50  0.020
 1G1  plan-1  H51  0.020
 1G1  plan-2  C8   0.020
 1G1  plan-2  N9   0.020
 1G1  plan-2  N10  0.020
 1G1  plan-2  N11  0.020
 1G1  plan-3  C37  0.020
 1G1  plan-3  C38  0.020
 1G1  plan-3  C43  0.020
 1G1  plan-3  C42  0.020
 1G1  plan-3  C41  0.020
 1G1  plan-3  C44  0.020
 1G1  plan-3  C40  0.020
 1G1  plan-3  C39  0.020
 1G1  plan-3  H11  0.020
 1G1  plan-3  H12  0.020
 1G1  plan-3  H18  0.020
 1G1  plan-3  H19  0.020
 1G1  plan-4  C12  0.020
 1G1  plan-4  O13  0.020
 1G1  plan-4  C8   0.020
 1G1  plan-4  N14  0.020
 1G1  plan-4  C15  0.020
 1G1  plan-4  H42  0.020
 1G1  plan-5  C15  0.020
 1G1  plan-5  C25  0.020
 1G1  plan-5  O26  0.020
 1G1  plan-5  N27  0.020
 1G1  plan-5  C28  0.020
 1G1  plan-5  H31  0.020
 1G1  plan-6  C28  0.020
 1G1  plan-6  C33  0.020
 1G1  plan-6  O34  0.020
 1G1  plan-6  C36  0.020
 1G1  plan-6  N35  0.020
 1G1  plan-6  H20  0.020

