# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 14:09:28 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: 4-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N
#
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
 672  672  4-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide  ligand  103  49  .  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_672
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
 672  C2    C  CH1   0  -0.329   0.3585   3.5584   2.5044
 672  C4    C  CH3   0  -0.650   0.2588   3.5433   4.0284
 672  C3    C  CR6   0   0.242  -0.6942   2.6936   1.8567
 672  C9    C  CR16  0  -0.414  -1.5061   3.1961   0.8560
 672  C8    C  CR6   0   0.255  -2.4822   2.4346   0.2216
 672  C13   C  CH1   0  -0.330  -3.2821   3.1540  -0.8558
 672  C15   C  CH3   0  -0.637  -4.3212   4.0754  -0.2139
 672  C14   C  CH3   0  -0.657  -2.3860   3.9451  -1.8122
 672  C7    C  CR6   0  -0.438  -2.6487   1.0976   0.6428
 672  S16   S  S     0   1.359  -4.0084   0.1496  -0.0681
 672  N19   N  NC1   0  -0.719  -3.5177  -0.2760  -1.5891
 672  C20   C  CH1   0  -0.233  -2.1708  -0.7799  -1.7770
 672  C23   C  CH2   0  -0.510  -2.1845  -2.1657  -2.4436
 672  C24   C  CR6   0   0.170  -2.8821  -3.1522  -1.5541
 672  C29   C  CR16  0  -0.342  -2.2183  -3.6822  -0.4548
 672  C28   C  CR6   0   0.077  -2.8751  -4.4942   0.4635
 672  C30   C  C     0   0.339  -2.1354  -4.9888   1.6562
 672  N32   N  NH2   0  -0.820  -2.9077  -5.2051   2.7618
 672  N31   N  N     0  -0.656  -0.8790  -5.2009   1.5590
 672  C27   C  CR16  0  -0.307  -4.2131  -4.8157   0.2469
 672  C26   C  CR16  0  -0.227  -4.8738  -4.3207  -0.8671
 672  C25   C  CR16  0  -0.296  -4.2176  -3.4825  -1.7552
 672  C21   C  C     0   0.598  -1.3949   0.2309  -2.6285
 672  N33   N  NT    0  -0.466  -0.0607   0.3105  -2.4881
 672  C38   C  CH2   0  -0.318   0.7071   1.2795  -3.2594
 672  C37   C  CH2   0  -0.325   1.5269   2.1579  -2.3240
 672  N36   N  NT    0  -0.466   2.3631   1.3357  -1.4678
 672  C39   C  C     0   0.600   3.7135   1.3253  -1.6230
 672  C41   C  CH1   0  -0.427   4.5246   0.3831  -0.7473
 672  C46   C  CH2   0  -0.408   5.9148   0.1297  -1.3289
 672  C45   C  CH2   0  -0.315   6.7302  -0.7421  -0.3817
 672  N44   N  NT    0  -0.449   6.8354  -0.1555   0.9424
 672  C47   C  C     0   0.550   7.8602   0.7401   1.1710
 672  N49   N  NH2   0  -0.837   7.8480   1.3165   2.4273
 672  N48   N  N     0  -0.705   8.7220   0.9922   0.2565
 672  C43   C  CH2   0  -0.322   5.5246   0.0474   1.5379
 672  C42   C  CH2   0  -0.433   4.6485   0.9496   0.6747
 672  O40   O  O     0  -0.488   4.2657   2.0802  -2.4093
 672  C35   C  CH2   0  -0.338   1.5809   0.4034  -0.6836
 672  C34   C  CH2   0  -0.306   0.7594  -0.4950  -1.6011
 672  O22   O  O     0  -0.489  -2.0224   0.9149  -3.4261
 672  O18   O  OS    0  -0.614  -4.1983  -1.0683   0.6942
 672  O17   O  OS    0  -0.652  -5.1785   0.9958  -0.2447
 672  C6    C  CR6   0   0.237  -1.7791   0.5230   1.6010
 672  C10   C  CH1   0  -0.351  -1.7487  -0.9326   2.0538
 672  C12   C  CH3   0  -0.681  -0.3257  -1.4725   2.2139
 672  C11   C  CH3   0  -0.630  -2.5301  -1.1104   3.3559
 672  C5    C  CR16  0  -0.404  -0.8399   1.3580   2.1959
 672  C1    C  CH3   0  -0.652   1.7528   3.1326   2.0411
 672  H2    H  HCH1  0   0.247   0.1930   4.5854   2.1661
 672  H41A  H  HCH3  0   0.236   0.9855   4.2329   4.4597
 672  H42   H  HCH3  0   0.236  -0.7325   3.8451   4.3674
 672  H43   H  HCH3  0   0.223   0.4669   2.5522   4.4363
 672  H9    H  HCR6  0   0.250  -1.3736   4.2295   0.5611
 672  H13   H  HCH1  0   0.232  -3.8143   2.4398  -1.4763
 672  H151  H  HCH3  0   0.221  -3.8403   4.8486   0.3888
 672  H152  H  HCH3  0   0.231  -4.9121   4.5741  -0.9837
 672  H153  H  HCH3  0   0.239  -5.0038   3.5235   0.4293
 672  H141  H  HCH3  0   0.241  -1.5949   3.3231  -2.2296
 672  H142  H  HCH3  0   0.238  -2.9877   4.3141  -2.6437
 672  H143  H  HCH3  0   0.223  -1.9252   4.8132  -1.3415
 672  HN19  H  HNC1  0   0.416  -3.7956   0.3899  -2.3054
 672  H20   H  HCH1  0   0.272  -1.7033  -0.8904  -0.7978
 672  H231  H  HCH2  0   0.275  -2.6787  -2.0898  -3.4137
 672  H232  H  HCH2  0   0.274  -1.1560  -2.4835  -2.6339
 672  H29   H  HCR6  0   0.251  -1.1749  -3.4409  -0.2818
 672  H321  H  HNH2  0   0.394  -3.7567  -4.6740   2.8641
 672  H322  H  HNH2  0   0.392  -2.4349  -5.3890   3.6322
 672  HN31  H  H     0   0.322  -0.4843  -5.4918   2.4496
 672  H27   H  HCR6  0   0.257  -4.7408  -5.4682   0.9309
 672  H26   H  HCR6  0   0.256  -5.9090  -4.5854  -1.0387
 672  H25   H  HCR6  0   0.248  -4.7493  -3.0777  -2.6075
 672  H381  H  HCH2  0   0.265   1.3721   0.7481  -3.9468
 672  H382  H  HCH2  0   0.282   0.0325   1.8928  -3.8496
 672  H371  H  HCH2  0   0.281   2.1422   2.8413  -2.9014
 672  H372  H  HCH2  0   0.247   0.8584   2.7564  -1.6961
 672  H41   H  HCH1  0   0.258   4.0166  -0.5858  -0.6849
 672  H461  H  HCH2  0   0.238   5.8341  -0.3649  -2.2998
 672  H462  H  HCH2  0   0.233   6.4407   1.0718  -1.4883
 672  H451  H  HCH2  0   0.234   6.2518  -1.7207  -0.2702
 672  H452  H  HCH2  0   0.255   7.7270  -0.9102  -0.7808
 672  H491  H  HNH2  0   0.385   7.5661   0.7186   3.1892
 672  H492  H  HNH2  0   0.385   8.6913   1.8180   2.6568
 672  HN48  H  H     0   0.316   9.4727   1.5669   0.6219
 672  H431  H  HCH2  0   0.242   5.0476  -0.9318   1.6426
 672  H432  H  HCH2  0   0.258   5.6060   0.4596   2.5402
 672  H421  H  HCH2  0   0.241   5.0834   1.9528   0.6318
 672  H422  H  HCH2  0   0.249   3.6699   1.0534   1.1488
 672  H351  H  HCH2  0   0.281   2.2055  -0.2115  -0.0431
 672  H352  H  HCH2  0   0.265   0.9049   0.9654  -0.0292
 672  H341  H  HCH2  0   0.254   0.1538  -1.1629  -0.9964
 672  H342  H  HCH2  0   0.274   1.4276  -1.1236  -2.1974
 672  H10   H  HCH1  0   0.272  -2.2254  -1.5589   1.3080
 672  H121  H  HCH3  0   0.229   0.1974  -1.0614   3.0781
 672  H122  H  HCH3  0   0.251  -0.3695  -2.5538   2.3489
 672  H123  H  HCH3  0   0.231   0.2926  -1.2845   1.3341
 672  H111  H  HCH3  0   0.218  -2.0597  -0.5626   4.1748
 672  H112  H  HCH3  0   0.235  -3.5571  -0.7631   3.2581
 672  H113  H  HCH3  0   0.224  -2.5585  -2.1655   3.6353
 672  H5    H  HCR6  0   0.248  -0.1891   0.9386   2.9523
 672  H11   H  HCH3  0   0.218   1.9810   2.1165   2.3687
 672  H12   H  HCH3  0   0.234   1.8414   3.1601   0.9538
 672  H13A  H  HCH3  0   0.240   2.5156   3.7923   2.4568

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
 672  C2   C4    single    1.527  0.020  1.527
 672  C2   C3    single    1.508  0.020  1.508
 672  C2   C1    single    1.530  0.020  1.530
 672  C2   H2    single    0.970  0.020  1.090
 672  C4   H41A  single    0.970  0.020  1.090
 672  C4   H42   single    0.970  0.020  1.090
 672  C4   H43   single    0.970  0.020  1.090
 672  C3   C9    aromatic  1.383  0.020  1.383
 672  C3   C5    aromatic  1.386  0.020  1.386
 672  C9   C8    aromatic  1.391  0.020  1.391
 672  C9   H9    single    0.930  0.020  1.080
 672  C8   C13   single    1.523  0.020  1.523
 672  C8   C7    aromatic  1.412  0.020  1.412
 672  C13  C15   single    1.530  0.020  1.530
 672  C13  C14   single    1.531  0.020  1.531
 672  C13  H13   single    0.970  0.020  1.090
 672  C15  H151  single    0.970  0.020  1.090
 672  C15  H152  single    0.970  0.020  1.090
 672  C15  H153  single    0.970  0.020  1.090
 672  C14  H141  single    0.970  0.020  1.090
 672  C14  H142  single    0.970  0.020  1.090
 672  C14  H143  single    0.970  0.020  1.090
 672  C7   S16   single    1.804  0.020  1.804
 672  C7   C6    aromatic  1.416  0.020  1.416
 672  S16  N19   single    1.654  0.020  1.654
 672  S16  O18   double    1.449  0.020  1.449
 672  S16  O17   double    1.455  0.020  1.455
 672  N19  C20   single    1.450  0.020  1.450
 672  N19  HN19  single    0.890  0.020  1.040
 672  C20  C23   single    1.538  0.020  1.538
 672  C20  C21   single    1.533  0.020  1.533
 672  C20  H20   single    0.970  0.020  1.090
 672  C23  C24   single    1.500  0.020  1.500
 672  C23  H231  single    0.970  0.020  1.090
 672  C23  H232  single    0.970  0.020  1.090
 672  C24  C29   aromatic  1.389  0.020  1.389
 672  C24  C25   aromatic  1.390  0.020  1.390
 672  C29  C28   aromatic  1.391  0.020  1.391
 672  C29  H29   single    0.930  0.020  1.080
 672  C28  C30   single    1.488  0.020  1.488
 672  C28  C27   aromatic  1.393  0.020  1.393
 672  C30  N32   single    1.366  0.020  1.366
 672  C30  N31   double    1.278  0.020  1.278
 672  N32  H321  single    0.890  0.020  1.040
 672  N32  H322  single    0.890  0.020  1.040
 672  N31  HN31  single    0.890  0.020  1.040
 672  C27  C26   aromatic  1.387  0.020  1.387
 672  C27  H27   single    0.930  0.020  1.080
 672  C26  C25   aromatic  1.386  0.020  1.386
 672  C26  H26   single    0.930  0.020  1.080
 672  C25  H25   single    0.930  0.020  1.080
 672  C21  N33   single    1.344  0.020  1.344
 672  C21  O22   double    1.224  0.020  1.224
 672  N33  C38   single    1.457  0.020  1.457
 672  N33  C34   single    1.452  0.020  1.452
 672  C38  C37   single    1.523  0.020  1.523
 672  C38  H381  single    0.970  0.020  1.090
 672  C38  H382  single    0.970  0.020  1.090
 672  C37  N36   single    1.452  0.020  1.452
 672  C37  H371  single    0.970  0.020  1.090
 672  C37  H372  single    0.970  0.020  1.090
 672  N36  C39   single    1.359  0.020  1.359
 672  N36  C35   single    1.448  0.020  1.448
 672  C39  C41   single    1.521  0.020  1.521
 672  C39  O40   double    1.222  0.020  1.222
 672  C41  C46   single    1.528  0.020  1.528
 672  C41  C42   single    1.536  0.020  1.536
 672  C41  H41   single    0.970  0.020  1.090
 672  C46  C45   single    1.524  0.020  1.524
 672  C46  H461  single    0.970  0.020  1.090
 672  C46  H462  single    0.970  0.020  1.090
 672  C45  N44   single    1.452  0.020  1.452
 672  C45  H451  single    0.970  0.020  1.090
 672  C45  H452  single    0.970  0.020  1.090
 672  N44  C47   single    1.380  0.020  1.380
 672  N44  C43   single    1.454  0.020  1.454
 672  C47  N49   single    1.382  0.020  1.382
 672  C47  N48   double    1.282  0.020  1.282
 672  N49  H491  single    0.890  0.020  1.040
 672  N49  H492  single    0.890  0.020  1.040
 672  N48  HN48  single    0.890  0.020  1.040
 672  C43  C42   single    1.525  0.020  1.525
 672  C43  H431  single    0.970  0.020  1.090
 672  C43  H432  single    0.970  0.020  1.090
 672  C42  H421  single    0.970  0.020  1.090
 672  C42  H422  single    0.970  0.020  1.090
 672  C35  C34   single    1.524  0.020  1.524
 672  C35  H351  single    0.970  0.020  1.090
 672  C35  H352  single    0.970  0.020  1.090
 672  C34  H341  single    0.970  0.020  1.090
 672  C34  H342  single    0.970  0.020  1.090
 672  C6   C10   single    1.525  0.020  1.525
 672  C6   C5    aromatic  1.390  0.020  1.390
 672  C10  C12   single    1.530  0.020  1.530
 672  C10  C11   single    1.529  0.020  1.529
 672  C10  H10   single    0.970  0.020  1.090
 672  C12  H121  single    0.970  0.020  1.090
 672  C12  H122  single    0.970  0.020  1.090
 672  C12  H123  single    0.970  0.020  1.090
 672  C11  H111  single    0.970  0.020  1.090
 672  C11  H112  single    0.970  0.020  1.090
 672  C11  H113  single    0.970  0.020  1.090
 672  C5   H5    single    0.930  0.020  1.080
 672  C1   H11   single    0.970  0.020  1.090
 672  C1   H12   single    0.970  0.020  1.090
 672  C1   H13A  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
 672  H2    C2   C1    107.79  3.000
 672  H2    C2   C3    107.45  3.000
 672  C1    C2   C3    110.27  3.000
 672  H2    C2   C4    107.93  3.000
 672  C1    C2   C4    111.04  3.000
 672  C3    C2   C4    112.16  3.000
 672  H43   C4   H42   107.96  3.000
 672  H43   C4   H41A  107.41  3.000
 672  H42   C4   H41A  107.93  3.000
 672  H43   C4   C2    111.67  3.000
 672  H42   C4   C2    111.52  3.000
 672  H41A  C4   C2    110.17  3.000
 672  C5    C3   C9    117.74  3.000
 672  C5    C3   C2    121.39  3.000
 672  C9    C3   C2    120.80  3.000
 672  H9    C9   C8    118.95  3.000
 672  H9    C9   C3    118.16  3.000
 672  C8    C9   C3    122.89  3.000
 672  C7    C8   C13   126.63  3.000
 672  C7    C8   C9    117.72  3.000
 672  C13   C8   C9    115.65  3.000
 672  H13   C13  C14   105.66  3.000
 672  H13   C13  C15   107.65  3.000
 672  C14   C13  C15   110.39  3.000
 672  H13   C13  C8    110.56  3.000
 672  C14   C13  C8    112.25  3.000
 672  C15   C13  C8    110.15  3.000
 672  H153  C15  H152  108.00  3.000
 672  H153  C15  H151  108.01  3.000
 672  H152  C15  H151  107.72  3.000
 672  H153  C15  C13   111.62  3.000
 672  H152  C15  C13   110.31  3.000
 672  H151  C15  C13   111.03  3.000
 672  H143  C14  H142  107.04  3.000
 672  H143  C14  H141  108.26  3.000
 672  H142  C14  H141  107.56  3.000
 672  H143  C14  C13   112.91  3.000
 672  H142  C14  C13   109.16  3.000
 672  H141  C14  C13   111.68  3.000
 672  C6    C7   S16   121.09  3.000
 672  C6    C7   C8    120.93  3.000
 672  S16   C7   C8    117.98  3.000
 672  O17   S16  O18   116.56  3.000
 672  O17   S16  N19   106.06  3.000
 672  O18   S16  N19   107.84  3.000
 672  O17   S16  C7    110.39  3.000
 672  O18   S16  C7    109.46  3.000
 672  N19   S16  C7    105.91  3.000
 672  HN19  N19  C20   112.96  3.000
 672  HN19  N19  S16   113.47  3.000
 672  C20   N19  S16   118.95  3.000
 672  H20   C20  C21   110.41  3.000
 672  H20   C20  C23   107.56  3.000
 672  C21   C20  C23   110.98  3.000
 672  H20   C20  N19   108.47  3.000
 672  C21   C20  N19   108.24  3.000
 672  C23   C20  N19   111.16  3.000
 672  H232  C23  H231  106.95  3.000
 672  H232  C23  C24   110.46  3.000
 672  H231  C23  C24   111.23  3.000
 672  H232  C23  C20   109.21  3.000
 672  H231  C23  C20   109.07  3.000
 672  C24   C23  C20   109.86  3.000
 672  C25   C24  C29   118.86  3.000
 672  C25   C24  C23   121.14  3.000
 672  C29   C24  C23   119.85  3.000
 672  H29   C29  C28   118.60  3.000
 672  H29   C29  C24   120.06  3.000
 672  C28   C29  C24   121.31  3.000
 672  C27   C28  C30   121.69  3.000
 672  C27   C28  C29   119.06  3.000
 672  C30   C28  C29   119.25  3.000
 672  N31   C30  N32   126.25  3.000
 672  N31   C30  C28   118.88  3.000
 672  N32   C30  C28   114.85  3.000
 672  H322  N32  H321  113.85  3.000
 672  H322  N32  C30   117.57  3.000
 672  H321  N32  C30   118.40  3.000
 672  HN31  N31  C30   111.26  3.000
 672  H27   C27  C26   119.37  3.000
 672  H27   C27  C28   120.60  3.000
 672  C26   C27  C28   120.02  3.000
 672  H26   C26  C25   119.94  3.000
 672  H26   C26  C27   119.73  3.000
 672  C25   C26  C27   120.33  3.000
 672  H25   C25  C26   119.85  3.000
 672  H25   C25  C24   119.77  3.000
 672  C26   C25  C24   120.38  3.000
 672  O22   C21  N33   122.96  3.000
 672  O22   C21  C20   118.11  3.000
 672  N33   C21  C20   118.92  3.000
 672  C34   N33  C38   113.24  3.000
 672  C34   N33  C21   126.28  3.000
 672  C38   N33  C21   120.47  3.000
 672  H382  C38  H381  108.08  3.000
 672  H382  C38  C37   110.03  3.000
 672  H381  C38  C37   109.81  3.000
 672  H382  C38  N33   109.63  3.000
 672  H381  C38  N33   109.26  3.000
 672  C37   C38  N33   110.01  3.000
 672  H372  C37  H371  107.87  3.000
 672  H372  C37  N36   108.84  3.000
 672  H371  C37  N36   110.10  3.000
 672  H372  C37  C38   109.80  3.000
 672  H371  C37  C38   109.96  3.000
 672  N36   C37  C38   110.22  3.000
 672  C35   N36  C39   126.42  3.000
 672  C35   N36  C37   111.89  3.000
 672  C39   N36  C37   120.61  3.000
 672  O40   C39  C41   120.81  3.000
 672  O40   C39  N36   121.18  3.000
 672  C41   C39  N36   117.97  3.000
 672  H41   C41  C42   108.11  3.000
 672  H41   C41  C46   107.27  3.000
 672  C42   C41  C46   109.89  3.000
 672  H41   C41  C39   109.47  3.000
 672  C42   C41  C39   110.34  3.000
 672  C46   C41  C39   111.64  3.000
 672  H462  C46  H461  107.27  3.000
 672  H462  C46  C45   109.08  3.000
 672  H461  C46  C45   109.44  3.000
 672  H462  C46  C41   110.55  3.000
 672  H461  C46  C41   110.25  3.000
 672  C45   C46  C41   110.19  3.000
 672  H452  C45  H451  107.45  3.000
 672  H452  C45  N44   109.33  3.000
 672  H451  C45  N44   107.44  3.000
 672  H452  C45  C46   110.55  3.000
 672  H451  C45  C46   109.92  3.000
 672  N44   C45  C46   111.99  3.000
 672  C43   N44  C47   120.73  3.000
 672  C43   N44  C45   111.38  3.000
 672  C47   N44  C45   117.84  3.000
 672  N48   C47  N49   124.92  3.000
 672  N48   C47  N44   120.58  3.000
 672  N49   C47  N44   114.49  3.000
 672  H492  N49  H491  110.91  3.000
 672  H492  N49  C47   114.03  3.000
 672  H491  N49  C47   116.22  3.000
 672  HN48  N48  C47   110.63  3.000
 672  H432  C43  H431  106.49  3.000
 672  H432  C43  C42   109.92  3.000
 672  H431  C43  C42   109.46  3.000
 672  H432  C43  N44   111.29  3.000
 672  H431  C43  N44   107.89  3.000
 672  C42   C43  N44   111.63  3.000
 672  H422  C42  H421  106.62  3.000
 672  H422  C42  C43   108.97  3.000
 672  H421  C42  C43   109.65  3.000
 672  H422  C42  C41   111.39  3.000
 672  H421  C42  C41   109.51  3.000
 672  C43   C42  C41   110.62  3.000
 672  H352  C35  H351  107.03  3.000
 672  H352  C35  C34   109.22  3.000
 672  H351  C35  C34   109.35  3.000
 672  H352  C35  N36   109.06  3.000
 672  H351  C35  N36   111.93  3.000
 672  C34   C35  N36   110.16  3.000
 672  H342  C34  H341  106.90  3.000
 672  H342  C34  C35   109.72  3.000
 672  H341  C34  C35   109.14  3.000
 672  H342  C34  N33   109.32  3.000
 672  H341  C34  N33   111.50  3.000
 672  C35   C34  N33   110.19  3.000
 672  C5    C6   C10   115.64  3.000
 672  C5    C6   C7    117.43  3.000
 672  C10   C6   C7    126.92  3.000
 672  H10   C10  C11   107.10  3.000
 672  H10   C10  C12   106.08  3.000
 672  C11   C10  C12   110.18  3.000
 672  H10   C10  C6    109.78  3.000
 672  C11   C10  C6    110.72  3.000
 672  C12   C10  C6    112.73  3.000
 672  H123  C12  H122  107.06  3.000
 672  H123  C12  H121  107.58  3.000
 672  H122  C12  H121  107.15  3.000
 672  H123  C12  C10   112.43  3.000
 672  H122  C12  C10   108.99  3.000
 672  H121  C12  C10   113.32  3.000
 672  H113  C11  H112  107.86  3.000
 672  H113  C11  H111  107.71  3.000
 672  H112  C11  H111  108.29  3.000
 672  H113  C11  C10   110.10  3.000
 672  H112  C11  C10   111.62  3.000
 672  H111  C11  C10   111.12  3.000
 672  H5    C5   C6    118.20  3.000
 672  H5    C5   C3    118.77  3.000
 672  C6    C5   C3    123.03  3.000
 672  H13A  C1   H12   107.92  3.000
 672  H13A  C1   H11   107.60  3.000
 672  H12   C1   H11   107.79  3.000
 672  H13A  C1   C2    110.71  3.000
 672  H12   C1   C2    111.64  3.000
 672  H11   C1   C2    111.02  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
 672  CONST_01  C7    C8   C9   C3      0.00   0.0  0
 672  CONST_02  C7    C6   C5   C3      0.00   0.0  0
 672  CONST_03  C6    C5   C3   C9      0.00   0.0  0
 672  CONST_04  C6    C7   C8   C9      0.00   0.0  0
 672  CONST_05  C5    C3   C9   C8      0.00   0.0  0
 672  CONST_06  C5    C6   C7   C8      0.00   0.0  0
 672  CONST_07  C27   C28  C29  C24     0.00   0.0  0
 672  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 672  CONST_09  C26   C25  C24  C29     0.00   0.0  0
 672  CONST_10  C26   C27  C28  C29     0.00   0.0  0
 672  CONST_11  C25   C24  C29  C28     0.00   0.0  0
 672  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 672  CONST_13  C8    C9   C3   C2    180.00   0.0  0
 672  CONST_14  C6    C5   C3   C2    180.00   0.0  0
 672  CONST_15  C13   C8   C9   C3    180.00   0.0  0
 672  CONST_16  C10   C6   C5   C3    180.00   0.0  0
 672  CONST_17  S16   C7   C8   C9    180.00   0.0  0
 672  CONST_18  C10   C6   C7   C8    180.00   0.0  0
 672  CONST_19  C6    C7   C8   C13   180.00   0.0  0
 672  CONST_20  C5    C6   C7   S16   180.00   0.0  0
 672  CONST_21  C28   C29  C24  C23   180.00   0.0  0
 672  CONST_22  C26   C25  C24  C23   180.00   0.0  0
 672  CONST_23  C30   C28  C29  C24   180.00   0.0  0
 672  CONST_24  C26   C27  C28  C30   180.00   0.0  0
 672  CONST_25  C41   C39  N36  C37   180.00   0.0  0
 672  CONST_26  C35   N36  C39  C41     0.00   0.0  0
 672  CONST_27  H5    C5   C3   C9    180.00   0.0  0
 672  CONST_28  H9    C9   C8   C7    180.00   0.0  0
 672  CONST_29  H26   C26  C25  C24   180.00   0.0  0
 672  CONST_30  H25   C25  C24  C29   180.00   0.0  0
 672  CONST_31  H27   C27  C28  C29   180.00   0.0  0
 672  CONST_32  H29   C29  C28  C27   180.00   0.0  0
 672  CONST_33  C38   N33  C21  C20   180.00   0.0  0
 672  CONST_34  C34   N33  C21  C20     0.00   0.0  0
 672  CONST_35  O22   C21  N33  C38     0.00   0.0  0
 672  CONST_36  O40   C39  N36  C37     0.00   0.0  0
 672  CONST_37  C35   N36  C39  O40   180.00   0.0  0
 672  CONST_38  O22   C21  N33  C34   180.00   0.0  0
 672  CONST_39  N49   C47  N44  C45   180.00   0.0  0
 672  CONST_40  N48   C47  N44  C45     0.00   0.0  0
 672  CONST_44  H322  N32  C30  C28   180.00   0.0  0
 672  CONST_45  HN31  N31  C30  C28   180.00   0.0  0
 672  CONST_47  H492  N49  C47  N44   180.00   0.0  0
 672  CONST_48  HN48  N48  C47  N44   180.00   0.0  0
 672  Var_01    N36   C37  C38  N33    55.18  30.0  1
 672  Var_02    N36   C35  C34  N33   -55.27  30.0  1
 672  Var_03    C35   C34  N33  C38    55.10  30.0  1
 672  Var_04    C35   N36  C37  C38   -58.23  30.0  1
 672  Var_05    C34   N33  C38  C37   -55.07  30.0  1
 672  Var_06    C34   C35  N36  C37    58.12  30.0  1
 672  Var_07    N44   C45  C46  C41   -56.73  30.0  1
 672  Var_08    N44   C43  C42  C41    55.90  30.0  1
 672  Var_09    C43   N44  C45  C46    59.03  30.0  1
 672  Var_10    C42   C43  N44  C45   -58.44  30.0  1
 672  Var_11    C9    C3   C2   C4    128.39  30.0  2
 672  Var_12    C15   C13  C8   C9    -76.77  30.0  2
 672  Var_13    N19   S16  C7   C8     76.78  30.0  2
 672  Var_14    C12   C10  C6   C7    138.58  30.0  2
 672  Var_15    C29   C24  C23  C20   -77.78  30.0  2
 672  Var_16    N32   C30  C28  C29   150.44  30.0  2
 672  Var_17    C20   N19  S16  C7     44.60  30.0  3
 672  Var_18    H41A  C4   C2   C3   -175.91  30.0  3
 672  Var_19    H11   C1   C2   C3    -64.06  30.0  3
 672  Var_20    H151  C15  C13  C8     62.02  30.0  3
 672  Var_21    H141  C14  C13  C8     52.80  30.0  3
 672  Var_22    H121  C12  C10  C6     71.55  30.0  3
 672  Var_23    H111  C11  C10  C6    -64.54  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
 672  chir_01  C20  N19  C23  C21  negativ
 672  chir_02  C41  C39  C46  C42  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
 672  plan-1  C2    0.020
 672  plan-1  C3    0.020
 672  plan-1  C9    0.020
 672  plan-1  C8    0.020
 672  plan-1  C13   0.020
 672  plan-1  C7    0.020
 672  plan-1  S16   0.020
 672  plan-1  C6    0.020
 672  plan-1  C10   0.020
 672  plan-1  C5    0.020
 672  plan-1  H9    0.020
 672  plan-1  H5    0.020
 672  plan-2  C23   0.020
 672  plan-2  C24   0.020
 672  plan-2  C29   0.020
 672  plan-2  C28   0.020
 672  plan-2  C30   0.020
 672  plan-2  C27   0.020
 672  plan-2  C26   0.020
 672  plan-2  C25   0.020
 672  plan-2  H29   0.020
 672  plan-2  H27   0.020
 672  plan-2  H26   0.020
 672  plan-2  H25   0.020
 672  plan-3  C20   0.020
 672  plan-3  C21   0.020
 672  plan-3  N33   0.020
 672  plan-3  C38   0.020
 672  plan-3  C34   0.020
 672  plan-3  O22   0.020
 672  plan-4  C37   0.020
 672  plan-4  N36   0.020
 672  plan-4  C39   0.020
 672  plan-4  C41   0.020
 672  plan-4  O40   0.020
 672  plan-4  C35   0.020
 672  plan-5  C28   0.020
 672  plan-5  C30   0.020
 672  plan-5  N32   0.020
 672  plan-5  N31   0.020
 672  plan-5  H321  0.020
 672  plan-5  H322  0.020
 672  plan-5  HN31  0.020
 672  plan-6  C45   0.020
 672  plan-6  N44   0.020
 672  plan-6  C47   0.020
 672  plan-6  N49   0.020
 672  plan-6  N48   0.020
 672  plan-6  C43   0.020
 672  plan-6  H491  0.020
 672  plan-6  H492  0.020
 672  plan-6  HN48  0.020

