# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 11:14:58 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4B1  4B1  N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide  ligand  74  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4B1
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
 4B1  C1   C  CH2    0  -0.459  -1.0104  -2.2829  -0.9244
 4B1  C2   C  CR15   0  -0.091   1.3480  -1.6906   1.1202
 4B1  C3   C  CR6    0   0.151  -0.0251  -2.7626  -1.9621
 4B1  C4   C  CR15   0  -0.117  -0.0419  -1.0017   1.0491
 4B1  N1   N  NR15   0  -0.601   0.0991  -2.3434   2.9774
 4B1  C5   C  CH2    0  -0.312   1.1226  -2.8520   2.0879
 4B1  C6   C  CH2    0  -0.277  -0.8874  -1.6937   2.1369
 4B1  N2   N  N      0  -0.599   2.4111  -0.7756   1.5418
 4B1  N3   N  N      0  -0.578  -0.6346  -1.0142  -0.2881
 4B1  S1   S  S      0   1.391  -1.3453   0.3910  -0.7731
 4B1  C7   C  CR16   0  -0.316   0.8797  -3.7741  -1.6523
 4B1  C8   C  CR16   0  -0.301  -0.0070  -2.2209  -3.2456
 4B1  C9   C  CR16   0  -0.240   1.8114  -4.2100  -2.5858
 4B1  C10  C  CR16   0  -0.248   0.9149  -2.6608  -4.1847
 4B1  C11  C  CR16   0  -0.260   1.8342  -3.6495  -3.8546
 4B1  C12  C  CR16   0  -0.217  -2.4337   1.5721   1.4571
 4B1  C13  C  CR6    0  -0.176  -2.6405   0.6806   0.4136
 4B1  C14  C  CR16   0  -0.236  -3.4272   1.7455   2.4088
 4B1  C15  C  CR16   0  -0.267  -3.8256  -0.0264   0.2902
 4B1  C16  C  CR16   0  -0.251  -4.6156   1.0417   2.3195
 4B1  C17  C  CR6    0   0.278  -4.7961   0.1673   1.2572
 4B1  N4   N  N      1   0.332  -6.0510  -0.5683   1.1449
 4B1  O1   O  O      0  -0.369  -6.2144  -1.2586   0.1684
 4B1  O2   O  O     -1  -0.366  -6.8560  -0.4472   2.0352
 4B1  C18  C  CH2    0  -0.393   2.4634  -0.2782   2.9187
 4B1  S2   S  S      0   1.370   3.6526  -0.5223   0.4960
 4B1  C19  C  CR6    0   0.087   1.5079   0.8477   3.2356
 4B1  C20  C  CR16   0  -0.275   0.5047   0.6754   4.1848
 4B1  C21  C  CR16   0  -0.258   1.6425   2.0910   2.6241
 4B1  C22  C  CR16   0  -0.241  -0.3446   1.7238   4.5165
 4B1  C23  C  CR16   0  -0.249   0.7928   3.1384   2.9455
 4B1  C24  C  CR16   0  -0.277  -0.2036   2.9578   3.8978
 4B1  C25  C  CR6    0  -0.142   2.9829   0.5008  -0.8011
 4B1  C26  C  CR16   0  -0.243   3.0993   1.8799  -0.7066
 4B1  C27  C  CR16   0  -0.220   2.3725  -0.0950  -1.8949
 4B1  C28  C  CR16   0  -0.251   2.5652   2.6798  -1.6994
 4B1  C29  C  CR16   0  -0.250   1.8352   0.7010  -2.8901
 4B1  C30  C  CR6    0   0.285   1.9336   2.0762  -2.7738
 4B1  O3   O  OS     0  -0.639   4.6659   0.2553   1.1900
 4B1  O4   O  OS     0  -0.635   4.0191  -1.7815  -0.1316
 4B1  O5   O  OS     0  -0.613  -0.3924   1.4734  -0.6242
 4B1  O6   O  OS     0  -0.636  -1.9736   0.1420  -2.0595
 4B1  N5   N  N      1   0.329   1.3614   2.9153  -3.8204
 4B1  O7   O  O     -1  -0.370   1.4734   4.1120  -3.7087
 4B1  O8   O  O      0  -0.369   0.8045   2.3684  -4.7413
 4B1  H1   H  HCH2   0   0.295  -2.0035  -2.2043  -1.3658
 4B1  H2   H  HCH2   0   0.284  -1.1028  -3.0376  -0.1430
 4B1  H3   H  HCR5   0   0.314   0.1100   0.0407   1.3189
 4B1  H4   H  HNR5   0   0.365  -0.3089  -3.0660   3.5547
 4B1  H6   H  HCH2   0   0.236   0.7992  -3.7336   1.5137
 4B1  H7   H  HCH2   0   0.263   2.0297  -3.1349   2.6246
 4B1  H8   H  HCH2   0   0.244  -1.4689  -0.9693   2.7104
 4B1  H9   H  HCH2   0   0.235  -1.6005  -2.3962   1.6866
 4B1  H10  H  HCR6   0   0.265   0.8606  -4.2320  -0.6695
 4B1  H11  H  HCR6   0   0.267  -0.7157  -1.4489  -3.5145
 4B1  H12  H  HCR6   0   0.260   2.5134  -4.9901  -2.3218
 4B1  H13  H  HCR6   0   0.263   0.9154  -2.2311  -5.1783
 4B1  H14  H  HCR6   0   0.261   2.5563  -3.9876  -4.5862
 4B1  H15  H  HCR6   0   0.290  -3.2772   2.4398   3.2232
 4B1  H16  H  HCR6   0   0.320  -3.9939  -0.7063  -0.5332
 4B1  H17  H  HCR6   0   0.313  -5.3841   1.1847   3.0647
 4B1  H18  H  HCH2   0   0.290   2.2722  -1.1140   3.5902
 4B1  H19  H  HCH2   0   0.293   3.4803   0.0483   3.1255
 4B1  H20  H  HCR6   0   0.258   0.3792  -0.2943   4.6496
 4B1  H21  H  HCR6   0   0.231   2.4279   2.2502   1.8984
 4B1  H22  H  HCR6   0   0.257  -1.1193   1.5756   5.2578
 4B1  H23  H  HCR6   0   0.256   0.9135   4.0987   2.4609
 4B1  H24  H  HCR6   0   0.259  -0.8658   3.7750   4.1545
 4B1  H25  H  HCR6   0   0.301   3.6177   2.3461   0.1185
 4B1  H26  H  HCR6   0   0.291   2.3184  -1.1703  -1.9941
 4B1  H27  H  HCR6   0   0.308   2.6555   3.7532  -1.6257
 4B1  H28  H  HCR6   0   0.297   1.3617   0.2414  -3.7440
 4B1  H5   H  HCR5   0   0.295   1.6198  -2.0796   0.1423
 4B1  H33  H  HCR6   0   0.306  -1.5104   2.1308   1.5337

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
 4B1  C1   C3   single    1.509  0.020  1.509
 4B1  C1   N3   single    1.468  0.020  1.468
 4B1  C2   C4   single    1.553  0.020  1.553
 4B1  C2   C5   single    1.528  0.020  1.528
 4B1  C2   N2   single    1.465  0.020  1.465
 4B1  C3   C7   aromatic  1.392  0.020  1.392
 4B1  C3   C8   aromatic  1.393  0.020  1.393
 4B1  C4   C6   single    1.542  0.020  1.542
 4B1  C4   N3   single    1.463  0.020  1.463
 4B1  N1   C5   single    1.448  0.020  1.448
 4B1  N1   C6   single    1.450  0.020  1.450
 4B1  N2   C18  single    1.465  0.020  1.465
 4B1  N2   S2   single    1.643  0.020  1.643
 4B1  N3   S1   single    1.648  0.020  1.648
 4B1  S1   C13  single    1.780  0.020  1.780
 4B1  S1   O5   double    1.450  0.020  1.450
 4B1  S1   O6   double    1.453  0.020  1.453
 4B1  C7   C9   aromatic  1.389  0.020  1.389
 4B1  C8   C10  aromatic  1.388  0.020  1.388
 4B1  C9   C11  aromatic  1.387  0.020  1.387
 4B1  C10  C11  aromatic  1.390  0.020  1.390
 4B1  C12  C13  aromatic  1.388  0.020  1.388
 4B1  C12  C14  aromatic  1.387  0.020  1.387
 4B1  C13  C15  aromatic  1.386  0.020  1.386
 4B1  C14  C16  aromatic  1.384  0.020  1.384
 4B1  C15  C17  aromatic  1.384  0.020  1.384
 4B1  C16  C17  aromatic  1.388  0.020  1.388
 4B1  C17  N4   single    1.459  0.020  1.459
 4B1  N4   O1   double    1.207  0.020  1.207
 4B1  N4   O2   single    1.206  0.020  1.206
 4B1  C18  C19  single    1.510  0.020  1.510
 4B1  S2   C25  single    1.783  0.020  1.783
 4B1  S2   O3   double    1.454  0.020  1.454
 4B1  S2   O4   double    1.454  0.020  1.454
 4B1  C19  C20  aromatic  1.392  0.020  1.392
 4B1  C19  C21  aromatic  1.392  0.020  1.392
 4B1  C20  C22  aromatic  1.389  0.020  1.389
 4B1  C21  C23  aromatic  1.386  0.020  1.386
 4B1  C22  C24  aromatic  1.388  0.020  1.388
 4B1  C23  C24  aromatic  1.390  0.020  1.390
 4B1  C25  C26  aromatic  1.387  0.020  1.387
 4B1  C25  C27  aromatic  1.387  0.020  1.387
 4B1  C26  C28  aromatic  1.382  0.020  1.382
 4B1  C27  C29  aromatic  1.383  0.020  1.383
 4B1  C28  C30  aromatic  1.385  0.020  1.385
 4B1  C29  C30  aromatic  1.384  0.020  1.384
 4B1  C30  N5   single    1.458  0.020  1.458
 4B1  N5   O7   single    1.207  0.020  1.207
 4B1  N5   O8   double    1.207  0.020  1.207
 4B1  C1   H1   single    0.970  0.020  1.090
 4B1  C1   H2   single    0.970  0.020  1.090
 4B1  C4   H3   single    0.970  0.020  1.090
 4B1  N1   H4   single    0.890  0.020  1.040
 4B1  C5   H6   single    0.970  0.020  1.090
 4B1  C5   H7   single    0.970  0.020  1.090
 4B1  C6   H8   single    0.970  0.020  1.090
 4B1  C6   H9   single    0.970  0.020  1.090
 4B1  C7   H10  single    0.930  0.020  1.080
 4B1  C8   H11  single    0.930  0.020  1.080
 4B1  C9   H12  single    0.930  0.020  1.080
 4B1  C10  H13  single    0.930  0.020  1.080
 4B1  C11  H14  single    0.930  0.020  1.080
 4B1  C14  H15  single    0.930  0.020  1.080
 4B1  C15  H16  single    0.930  0.020  1.080
 4B1  C16  H17  single    0.930  0.020  1.080
 4B1  C18  H18  single    0.970  0.020  1.090
 4B1  C18  H19  single    0.970  0.020  1.090
 4B1  C20  H20  single    0.930  0.020  1.080
 4B1  C21  H21  single    0.930  0.020  1.080
 4B1  C22  H22  single    0.930  0.020  1.080
 4B1  C23  H23  single    0.930  0.020  1.080
 4B1  C24  H24  single    0.930  0.020  1.080
 4B1  C26  H25  single    0.930  0.020  1.080
 4B1  C27  H26  single    0.930  0.020  1.080
 4B1  C28  H27  single    0.930  0.020  1.080
 4B1  C29  H28  single    0.930  0.020  1.080
 4B1  C2   H5   single    0.970  0.020  1.090
 4B1  C12  H33  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
 4B1  H2   C1   H1   105.25  3.000
 4B1  H2   C1   N3   108.01  3.000
 4B1  H1   C1   N3   110.27  3.000
 4B1  H2   C1   C3   109.15  3.000
 4B1  H1   C1   C3   109.85  3.000
 4B1  N3   C1   C3   113.92  3.000
 4B1  H5   C2   N2   107.52  3.000
 4B1  H5   C2   C5   109.54  3.000
 4B1  N2   C2   C5   113.55  3.000
 4B1  H5   C2   C4   109.96  3.000
 4B1  N2   C2   C4   112.69  3.000
 4B1  C5   C2   C4   103.54  3.000
 4B1  C8   C3   C7   118.63  3.000
 4B1  C8   C3   C1   121.22  3.000
 4B1  C7   C3   C1   120.15  3.000
 4B1  H3   C4   N3   106.95  3.000
 4B1  H3   C4   C6   109.38  3.000
 4B1  N3   C4   C6   114.77  3.000
 4B1  H3   C4   C2   106.79  3.000
 4B1  N3   C4   C2   113.63  3.000
 4B1  C6   C4   C2   105.04  3.000
 4B1  H4   N1   C6   112.13  3.000
 4B1  H4   N1   C5   112.65  3.000
 4B1  C6   N1   C5   106.39  3.000
 4B1  H7   C5   H6   107.05  3.000
 4B1  H7   C5   N1   112.11  3.000
 4B1  H6   C5   N1   113.21  3.000
 4B1  H7   C5   C2   112.69  3.000
 4B1  H6   C5   C2   108.76  3.000
 4B1  N1   C5   C2   103.08  3.000
 4B1  H9   C6   H8   107.11  3.000
 4B1  H9   C6   N1   113.15  3.000
 4B1  H8   C6   N1   110.81  3.000
 4B1  H9   C6   C4   110.73  3.000
 4B1  H8   C6   C4   111.40  3.000
 4B1  N1   C6   C4   103.71  3.000
 4B1  S2   N2   C18  121.26  3.000
 4B1  S2   N2   C2   117.49  3.000
 4B1  C18  N2   C2   120.57  3.000
 4B1  S1   N3   C4   115.89  3.000
 4B1  S1   N3   C1   119.93  3.000
 4B1  C4   N3   C1   120.48  3.000
 4B1  O6   S1   O5   120.20  3.000
 4B1  O6   S1   C13  107.66  3.000
 4B1  O5   S1   C13  106.75  3.000
 4B1  O6   S1   N3   107.52  3.000
 4B1  O5   S1   N3   108.85  3.000
 4B1  C13  S1   N3   104.85  3.000
 4B1  H10  C7   C9   119.23  3.000
 4B1  H10  C7   C3   119.81  3.000
 4B1  C9   C7   C3   120.96  3.000
 4B1  H11  C8   C10  119.56  3.000
 4B1  H11  C8   C3   119.86  3.000
 4B1  C10  C8   C3   120.59  3.000
 4B1  H12  C9   C11  120.24  3.000
 4B1  H12  C9   C7   119.83  3.000
 4B1  C11  C9   C7   119.92  3.000
 4B1  H13  C10  C11  120.00  3.000
 4B1  H13  C10  C8   119.72  3.000
 4B1  C11  C10  C8   120.28  3.000
 4B1  H14  C11  C10  120.21  3.000
 4B1  H14  C11  C9   120.20  3.000
 4B1  C10  C11  C9   119.59  3.000
 4B1  H33  C12  C14  119.88  3.000
 4B1  H33  C12  C13  120.81  3.000
 4B1  C14  C12  C13  119.31  3.000
 4B1  C15  C13  C12  121.48  3.000
 4B1  C15  C13  S1   118.68  3.000
 4B1  C12  C13  S1   119.82  3.000
 4B1  H15  C14  C16  119.64  3.000
 4B1  H15  C14  C12  119.88  3.000
 4B1  C16  C14  C12  120.48  3.000
 4B1  H16  C15  C17  120.75  3.000
 4B1  H16  C15  C13  121.46  3.000
 4B1  C17  C15  C13  117.79  3.000
 4B1  H17  C16  C17  121.27  3.000
 4B1  H17  C16  C14  119.94  3.000
 4B1  C17  C16  C14  118.79  3.000
 4B1  N4   C17  C16  119.24  3.000
 4B1  N4   C17  C15  118.61  3.000
 4B1  C16  C17  C15  122.14  3.000
 4B1  O2   N4   O1   124.35  3.000
 4B1  O2   N4   C17  117.81  3.000
 4B1  O1   N4   C17  117.85  3.000
 4B1  H19  C18  H18  106.10  3.000
 4B1  H19  C18  C19  109.13  3.000
 4B1  H18  C18  C19  109.37  3.000
 4B1  H19  C18  N2   108.30  3.000
 4B1  H18  C18  N2   108.22  3.000
 4B1  C19  C18  N2   115.32  3.000
 4B1  O4   S2   O3   119.58  3.000
 4B1  O4   S2   C25  106.12  3.000
 4B1  O3   S2   C25  107.59  3.000
 4B1  O4   S2   N2   109.38  3.000
 4B1  O3   S2   N2   107.78  3.000
 4B1  C25  S2   N2   105.53  3.000
 4B1  C21  C19  C20  118.68  3.000
 4B1  C21  C19  C18  120.82  3.000
 4B1  C20  C19  C18  120.45  3.000
 4B1  H20  C20  C22  120.16  3.000
 4B1  H20  C20  C19  119.17  3.000
 4B1  C22  C20  C19  120.66  3.000
 4B1  H21  C21  C23  119.31  3.000
 4B1  H21  C21  C19  119.78  3.000
 4B1  C23  C21  C19  120.90  3.000
 4B1  H22  C22  C24  119.99  3.000
 4B1  H22  C22  C20  119.85  3.000
 4B1  C24  C22  C20  120.16  3.000
 4B1  H23  C23  C24  120.12  3.000
 4B1  H23  C23  C21  119.87  3.000
 4B1  C24  C23  C21  120.00  3.000
 4B1  H24  C24  C23  120.18  3.000
 4B1  H24  C24  C22  120.23  3.000
 4B1  C23  C24  C22  119.59  3.000
 4B1  C27  C25  C26  121.17  3.000
 4B1  C27  C25  S2   119.51  3.000
 4B1  C26  C25  S2   119.31  3.000
 4B1  H25  C26  C28  118.97  3.000
 4B1  H25  C26  C25  121.42  3.000
 4B1  C28  C26  C25  119.60  3.000
 4B1  H26  C27  C29  119.14  3.000
 4B1  H26  C27  C25  121.44  3.000
 4B1  C29  C27  C25  119.42  3.000
 4B1  H27  C28  C30  121.64  3.000
 4B1  H27  C28  C26  119.60  3.000
 4B1  C30  C28  C26  118.77  3.000
 4B1  H28  C29  C30  121.40  3.000
 4B1  H28  C29  C27  119.66  3.000
 4B1  C30  C29  C27  118.94  3.000
 4B1  N5   C30  C29  118.92  3.000
 4B1  N5   C30  C28  119.01  3.000
 4B1  C29  C30  C28  122.07  3.000
 4B1  O8   N5   O7   124.23  3.000
 4B1  O8   N5   C30  117.89  3.000
 4B1  O7   N5   C30  117.88  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
 4B1  CONST_01  C11  C9   C7   C3      0.00   0.0  0
 4B1  CONST_02  C11  C10  C8   C3      0.00   0.0  0
 4B1  CONST_03  C10  C8   C3   C7      0.00   0.0  0
 4B1  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 4B1  CONST_05  C9   C7   C3   C8      0.00   0.0  0
 4B1  CONST_06  C9   C11  C10  C8      0.00   0.0  0
 4B1  CONST_07  C17  C15  C13  C12     0.00   0.0  0
 4B1  CONST_08  C17  C16  C14  C12     0.00   0.0  0
 4B1  CONST_09  C16  C14  C12  C13     0.00   0.0  0
 4B1  CONST_10  C16  C17  C15  C13     0.00   0.0  0
 4B1  CONST_11  C15  C13  C12  C14     0.00   0.0  0
 4B1  CONST_12  C15  C17  C16  C14     0.00   0.0  0
 4B1  CONST_13  C24  C22  C20  C19     0.00   0.0  0
 4B1  CONST_14  C24  C23  C21  C19     0.00   0.0  0
 4B1  CONST_15  C23  C21  C19  C20     0.00   0.0  0
 4B1  CONST_16  C23  C24  C22  C20     0.00   0.0  0
 4B1  CONST_17  C22  C20  C19  C21     0.00   0.0  0
 4B1  CONST_18  C22  C24  C23  C21     0.00   0.0  0
 4B1  CONST_19  C30  C28  C26  C25     0.00   0.0  0
 4B1  CONST_20  C30  C29  C27  C25     0.00   0.0  0
 4B1  CONST_21  C29  C27  C25  C26     0.00   0.0  0
 4B1  CONST_22  C29  C30  C28  C26     0.00   0.0  0
 4B1  CONST_23  C28  C26  C25  C27     0.00   0.0  0
 4B1  CONST_24  C28  C30  C29  C27     0.00   0.0  0
 4B1  CONST_25  C9   C7   C3   C1    180.00   0.0  0
 4B1  CONST_26  C10  C8   C3   C1    180.00   0.0  0
 4B1  CONST_27  C14  C12  C13  S1    180.00   0.0  0
 4B1  CONST_28  C17  C15  C13  S1    180.00   0.0  0
 4B1  CONST_29  N4   C17  C15  C13   180.00   0.0  0
 4B1  CONST_30  N4   C17  C16  C14   180.00   0.0  0
 4B1  CONST_31  C22  C20  C19  C18   180.00   0.0  0
 4B1  CONST_32  C23  C21  C19  C18   180.00   0.0  0
 4B1  CONST_33  C28  C26  C25  S2    180.00   0.0  0
 4B1  CONST_34  C29  C27  C25  S2    180.00   0.0  0
 4B1  CONST_35  N5   C30  C28  C26   180.00   0.0  0
 4B1  CONST_36  N5   C30  C29  C27   180.00   0.0  0
 4B1  CONST_37  H12  C9   C7   C3    180.00   0.0  0
 4B1  CONST_38  H13  C10  C8   C3    180.00   0.0  0
 4B1  CONST_39  H11  C8   C3   C7    180.00   0.0  0
 4B1  CONST_40  H14  C11  C9   C7    180.00   0.0  0
 4B1  CONST_41  H10  C7   C3   C8    180.00   0.0  0
 4B1  CONST_42  H16  C15  C13  C12   180.00   0.0  0
 4B1  CONST_43  H17  C16  C14  C12   180.00   0.0  0
 4B1  CONST_44  H15  C14  C12  C13   180.00   0.0  0
 4B1  CONST_45  H33  C12  C13  C15   180.00   0.0  0
 4B1  CONST_46  H22  C22  C20  C19   180.00   0.0  0
 4B1  CONST_47  H23  C23  C21  C19   180.00   0.0  0
 4B1  CONST_48  H21  C21  C19  C20   180.00   0.0  0
 4B1  CONST_49  H24  C24  C22  C20   180.00   0.0  0
 4B1  CONST_50  H20  C20  C19  C21   180.00   0.0  0
 4B1  CONST_51  H27  C28  C26  C25   180.00   0.0  0
 4B1  CONST_52  H28  C29  C27  C25   180.00   0.0  0
 4B1  CONST_53  H26  C27  C25  C26   180.00   0.0  0
 4B1  CONST_54  H25  C26  C25  C27   180.00   0.0  0
 4B1  CONST_55  O1   N4   C17  C15     0.00   0.0  0
 4B1  CONST_56  O2   N4   C17  C15   180.00   0.0  0
 4B1  CONST_57  O1   N4   C17  C16   180.00   0.0  0
 4B1  CONST_58  O2   N4   C17  C16     0.00   0.0  0
 4B1  CONST_59  O7   N5   C30  C28     0.00   0.0  0
 4B1  CONST_60  O8   N5   C30  C28   180.00   0.0  0
 4B1  CONST_61  O7   N5   C30  C29   180.00   0.0  0
 4B1  CONST_62  O8   N5   C30  C29     0.00   0.0  0
 4B1  Var_01    C6   N1   C5   C2     44.10  30.0  1
 4B1  Var_02    C5   N1   C6   C4    -38.42  30.0  1
 4B1  Var_03    C19  C18  N2   C2    -78.84  30.0  3
 4B1  Var_04    C25  S2   N2   C2     73.19  30.0  3
 4B1  Var_05    C4   N3   C1   C3   -101.79  30.0  3
 4B1  Var_06    C13  S1   N3   C4    -60.53  30.0  3
 4B1  Var_07    C20  C19  C18  N2    117.22  30.0  2
 4B1  Var_08    C26  C25  S2   N2     92.88  30.0  2
 4B1  Var_09    C7   C3   C1   N3    101.78  30.0  2
 4B1  Var_10    C12  C13  S1   N3     99.25  30.0  2

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
 4B1  chir_01  C2  C4  C5  N2  positiv
 4B1  chir_02  C4  N3  C2  C6  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
 4B1  plan-1  C1   0.020
 4B1  plan-1  C3   0.020
 4B1  plan-1  C7   0.020
 4B1  plan-1  C8   0.020
 4B1  plan-1  C9   0.020
 4B1  plan-1  C10  0.020
 4B1  plan-1  C11  0.020
 4B1  plan-1  H10  0.020
 4B1  plan-1  H11  0.020
 4B1  plan-1  H12  0.020
 4B1  plan-1  H13  0.020
 4B1  plan-1  H14  0.020
 4B1  plan-2  S1   0.020
 4B1  plan-2  C12  0.020
 4B1  plan-2  C13  0.020
 4B1  plan-2  C14  0.020
 4B1  plan-2  C15  0.020
 4B1  plan-2  C16  0.020
 4B1  plan-2  C17  0.020
 4B1  plan-2  N4   0.020
 4B1  plan-2  H15  0.020
 4B1  plan-2  H16  0.020
 4B1  plan-2  H17  0.020
 4B1  plan-2  H33  0.020
 4B1  plan-3  C18  0.020
 4B1  plan-3  C19  0.020
 4B1  plan-3  C20  0.020
 4B1  plan-3  C21  0.020
 4B1  plan-3  C22  0.020
 4B1  plan-3  C23  0.020
 4B1  plan-3  C24  0.020
 4B1  plan-3  H20  0.020
 4B1  plan-3  H21  0.020
 4B1  plan-3  H22  0.020
 4B1  plan-3  H23  0.020
 4B1  plan-3  H24  0.020
 4B1  plan-4  S2   0.020
 4B1  plan-4  C25  0.020
 4B1  plan-4  C26  0.020
 4B1  plan-4  C27  0.020
 4B1  plan-4  C28  0.020
 4B1  plan-4  C29  0.020
 4B1  plan-4  C30  0.020
 4B1  plan-4  N5   0.020
 4B1  plan-4  H25  0.020
 4B1  plan-4  H26  0.020
 4B1  plan-4  H27  0.020
 4B1  plan-4  H28  0.020
 4B1  plan-5  C17  0.020
 4B1  plan-5  N4   0.020
 4B1  plan-5  O1   0.020
 4B1  plan-5  O2   0.020
 4B1  plan-6  C30  0.020
 4B1  plan-6  N5   0.020
 4B1  plan-6  O7   0.020
 4B1  plan-6  O8   0.020

