# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 20:35:35 2022
#   Inital geometry file: a 231 line input string
#   Ligand name: (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C3(C)C
#
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
 NB2  NB2  "(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"  ligand  102  46  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NB2
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
 NB2  C1   C  CH1   0  -0.161  -13.2003  -38.8459  -15.6951
 NB2  C10  C  CH2   0  -0.289   -9.2958  -40.9660  -19.3927
 NB2  C11  C  CR15  0  -0.260   -8.5630  -39.6686  -19.1705
 NB2  C12  C  CR15  0  -0.269   -8.9536  -39.1392  -17.8213
 NB2  C13  C  C     0   0.572  -10.4607  -42.4198  -17.6953
 NB2  C14  C  CH1   0  -0.165  -10.4292  -43.6197  -18.6439
 NB2  C17  C  CT    0  -0.098  -11.8290  -43.9958  -19.1928
 NB2  C2   C  C1    0  -0.003  -13.0879  -37.7472  -14.6720
 NB2  C21  C  CT    0  -0.002   -7.5399  -39.5850  -18.0734
 NB2  C22  C  CH3   0  -0.656   -6.5383  -38.4606  -18.2114
 NB2  C23  C  CH3   0  -0.689   -6.9414  -40.8107  -17.4225
 NB2  C24  C  CT    0   0.115   -6.5509  -46.1936  -17.0291
 NB2  C25  C  CH2   0  -0.415   -5.5697  -45.0270  -16.7946
 NB2  C26  C  CH2   0  -0.433   -5.8263  -44.3066  -15.4786
 NB2  C27  C  CH2   0  -0.429   -5.7303  -45.2723  -14.3040
 NB2  C28  C  CH2   0  -0.431   -6.6685  -46.4571  -14.4914
 NB2  C29  C  CH2   0  -0.462   -6.4489  -47.1523  -15.8324
 NB2  C30  C  CH2   0  -0.618   -6.1105  -46.8729  -18.3410
 NB2  C32  C  CT    0  -0.269   -6.7641  -48.6006  -20.5688
 NB2  C33  C  CH3   0  -0.651   -5.2819  -48.5095  -20.9125
 NB2  C34  C  CH3   0  -0.645   -7.5743  -47.5284  -21.2886
 NB2  C35  C  CH3   0  -0.643   -7.3094  -49.9895  -20.8965
 NB2  C38  C  CH2   0  -0.469  -15.1291  -40.6101  -17.4888
 NB2  C39  C  CH2   0  -0.266  -15.8826  -41.8710  -17.9180
 NB2  C4   C  CH2   0  -0.427  -14.1722  -39.9187  -15.1936
 NB2  C41  C  CR5   0   0.567  -15.3057  -42.1354  -15.6552
 NB2  C43  C  CH3   0  -0.661  -12.7963  -44.4961  -18.1179
 NB2  C44  C  CH3   0  -0.665  -12.4337  -42.7668  -19.8754
 NB2  C45  C  CH3   0  -0.638  -11.6400  -45.0989  -20.2369
 NB2  C5   C  CR15  0  -0.433  -14.4161  -41.0277  -16.2028
 NB2  C8   C  CR15  0  -0.198   -9.9301  -40.1123  -17.2018
 NB2  N16  N  NH1   0  -0.678   -9.7891  -44.7203  -17.9620
 NB2  N20  N  NH1   0  -0.691   -7.9272  -45.7247  -17.0861
 NB2  N3   N  NH1   0  -0.637  -11.8835  -39.3928  -15.9533
 NB2  N40  N  NR15  0  -0.630  -16.1061  -42.5413  -16.6552
 NB2  N46  N  N     0  -0.534  -13.6542  -36.6336  -14.8434
 NB2  N9   N  NR5   0  -0.476   -9.9284  -41.2548  -18.1066
 NB2  O15  O  O     0  -0.490  -10.9339  -42.5373  -16.5698
 NB2  O19  O  O     0  -0.528   -7.7375  -44.2823  -18.8403
 NB2  O36  O  OS    0  -0.683   -6.2814  -49.5115  -18.0922
 NB2  O37  O  OS    0  -0.677   -8.4087  -48.2513  -18.4905
 NB2  O42  O  O     0  -0.485  -15.2847  -42.5842  -14.5214
 NB2  O7   O  O     0  -0.478  -11.8563  -39.1137  -18.2041
 NB2  S31  S  S     0   1.227   -6.9736  -48.4009  -18.7574
 NB2  H1   H  HCH1  0   0.276  -13.5713  -38.4080  -16.6216
 NB2  H2   H  HCH2  0   0.260  -10.0401  -40.8411  -20.1824
 NB2  H3   H  HCH2  0   0.259   -8.6254  -41.7760  -19.6817
 NB2  H4   H  HCR5  0   0.263   -8.4678  -39.0111  -20.0262
 NB2  H5   H  HCR5  0   0.270   -9.1360  -38.0830  -17.6597
 NB2  H6   H  HCH1  0   0.276   -9.8205  -43.3897  -19.5157
 NB2  H7   H  H     0   0.229  -12.5096  -38.0051  -13.7786
 NB2  H8   H  HCH3  0   0.229   -6.1512  -38.1643  -17.2344
 NB2  H9   H  HCH3  0   0.229   -5.6904  -38.7722  -18.8246
 NB2  H10  H  HCH3  0   0.229   -6.9771  -37.5764  -18.6762
 NB2  H11  H  HCH3  0   0.231   -6.5966  -40.5693  -16.4151
 NB2  H12  H  HCH3  0   0.241   -7.6219  -41.6553  -17.3422
 NB2  H13  H  HCH3  0   0.232   -6.0728  -41.1476  -17.9921
 NB2  H14  H  HCH2  0   0.226   -4.5588  -45.4464  -16.7778
 NB2  H15  H  HCH2  0   0.252   -5.6081  -44.3329  -17.6325
 NB2  H16  H  HCH2  0   0.231   -5.1006  -43.4979  -15.3665
 NB2  H17  H  HCH2  0   0.218   -6.8132  -43.8350  -15.4950
 NB2  H18  H  HCH2  0   0.211   -4.7002  -45.6360  -14.2234
 NB2  H19  H  HCH2  0   0.229   -5.9543  -44.7602  -13.3656
 NB2  H20  H  HCH2  0   0.219   -7.7058  -46.1207  -14.4033
 NB2  H21  H  HCH2  0   0.236   -6.5207  -47.1865  -13.6919
 NB2  H22  H  HCH2  0   0.247   -7.1617  -47.9738  -15.9383
 NB2  H23  H  HCH2  0   0.244   -5.4520  -47.6005  -15.8483
 NB2  H24  H  HCH2  0   0.308   -5.0543  -47.1391  -18.2857
 NB2  H25  H  HCH2  0   0.315   -6.2384  -46.1793  -19.1715
 NB2  H26  H  HCH3  0   0.251   -4.6873  -49.2303  -20.3520
 NB2  H27  H  HCH3  0   0.260   -5.1599  -48.7332  -21.9731
 NB2  H28  H  HCH3  0   0.253   -4.8782  -47.5115  -20.7433
 NB2  H29  H  HCH3  0   0.246   -7.2577  -46.5160  -21.0376
 NB2  H30  H  HCH3  0   0.255   -7.4303  -47.6537  -22.3625
 NB2  H31  H  HCH3  0   0.252   -8.6399  -47.6188  -21.0837
 NB2  H32  H  HCH3  0   0.251   -6.7267  -50.7811  -20.4281
 NB2  H33  H  HCH3  0   0.248   -8.3535  -50.1005  -20.6039
 NB2  H34  H  HCH3  0   0.257   -7.2532  -50.1296  -21.9764
 NB2  H35  H  HCH2  0   0.256  -14.4505  -40.2544  -18.2609
 NB2  H36  H  HCH2  0   0.246  -15.8414  -39.8088  -17.2742
 NB2  H37  H  HCH2  0   0.250  -16.8249  -41.6478  -18.4175
 NB2  H38  H  HCH2  0   0.240  -15.2822  -42.4885  -18.5923
 NB2  H39  H  HCH2  0   0.246  -13.7903  -40.3453  -14.2612
 NB2  H40  H  HCH2  0   0.252  -15.1213  -39.4320  -14.9507
 NB2  H41  H  HCH3  0   0.245  -13.0122  -43.7377  -17.3678
 NB2  H42  H  HCH3  0   0.228  -13.7421  -44.7752  -18.5867
 NB2  H43  H  HCH3  0   0.225  -12.4221  -45.3842  -17.6047
 NB2  H44  H  HCH3  0   0.237  -12.6387  -41.9590  -19.1693
 NB2  H45  H  HCH3  0   0.234  -11.7772  -42.3750  -20.6557
 NB2  H46  H  HCH3  0   0.239  -13.3815  -43.0310  -20.3473
 NB2  H47  H  HCH3  0   0.230  -11.2198  -46.0040  -19.7967
 NB2  H48  H  HCH3  0   0.229  -12.6008  -45.3613  -20.6830
 NB2  H49  H  HCH3  0   0.225  -10.9770  -44.7771  -21.0433
 NB2  H50  H  HCR5  0   0.292  -13.4613  -41.5092  -16.4510
 NB2  H51  H  HCR5  0   0.279   -9.6158  -40.4323  -16.2045
 NB2  H52  H  HNH1  0   0.391  -10.2602  -45.0516  -17.1333
 NB2  H53  H  HNH1  0   0.393   -8.5950  -46.2912  -16.5868
 NB2  H54  H  HNH1  0   0.405  -11.4000  -39.8176  -15.1759
 NB2  H55  H  HNR5  0   0.394  -16.7067  -43.3462  -16.5646
 NB2  H56  H  H     0   0.347  -13.4973  -36.0255  -14.0441
 NB2  C6   C  C     0   0.582  -11.3280  -39.4929  -17.1705
 NB2  C18  C  C     0   0.755   -8.4286  -44.8711  -18.0143

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
 NB2  C34  C32  single  1.525  0.020  1.525
 NB2  C35  C32  single  1.528  0.020  1.528
 NB2  C33  C32  single  1.524  0.020  1.524
 NB2  C32  S31  single  1.834  0.020  1.834
 NB2  C45  C17  single  1.531  0.020  1.531
 NB2  C44  C17  single  1.530  0.020  1.530
 NB2  C10  C11  single  1.507  0.020  1.507
 NB2  C10  N9   single  1.462  0.020  1.462
 NB2  C17  C14  single  1.550  0.020  1.550
 NB2  C17  C43  single  1.530  0.020  1.530
 NB2  S31  O37  double  1.467  0.020  1.467
 NB2  S31  O36  double  1.468  0.020  1.468
 NB2  S31  C30  single  1.804  0.020  1.804
 NB2  O19  C18  double  1.227  0.020  1.227
 NB2  C11  C21  single  1.502  0.020  1.502
 NB2  C11  C12  single  1.501  0.020  1.501
 NB2  C14  N16  single  1.444  0.020  1.444
 NB2  C14  C13  single  1.530  0.020  1.530
 NB2  C30  C24  single  1.542  0.020  1.542
 NB2  O7   C6   double  1.221  0.020  1.221
 NB2  C18  N16  single  1.370  0.020  1.370
 NB2  C18  N20  single  1.357  0.020  1.357
 NB2  N9   C13  single  1.345  0.020  1.345
 NB2  N9   C8   single  1.457  0.020  1.457
 NB2  C22  C21  single  1.512  0.020  1.512
 NB2  C21  C12  single  1.504  0.020  1.504
 NB2  C21  C23  single  1.511  0.020  1.511
 NB2  C13  O15  double  1.227  0.020  1.227
 NB2  C12  C8   single  1.511  0.020  1.511
 NB2  C6   C8   single  1.529  0.020  1.529
 NB2  C6   N3   single  1.342  0.020  1.342
 NB2  C38  C39  single  1.530  0.020  1.530
 NB2  C38  C5   single  1.529  0.020  1.529
 NB2  N20  C24  single  1.455  0.020  1.455
 NB2  C39  N40  single  1.447  0.020  1.447
 NB2  C24  C25  single  1.542  0.020  1.542
 NB2  C24  C29  single  1.537  0.020  1.537
 NB2  C25  C26  single  1.522  0.020  1.522
 NB2  C1   N3   single  1.449  0.020  1.449
 NB2  C1   C2   single  1.506  0.020  1.506
 NB2  C1   C4   single  1.532  0.020  1.532
 NB2  N46  C2   double  1.261  0.020  1.261
 NB2  C5   C4   single  1.519  0.020  1.519
 NB2  C5   C41  single  1.523  0.020  1.523
 NB2  C29  C28  single  1.526  0.020  1.526
 NB2  N40  C41  single  1.344  0.020  1.344
 NB2  C26  C27  single  1.524  0.020  1.524
 NB2  C41  O42  double  1.220  0.020  1.220
 NB2  C28  C27  single  1.523  0.020  1.523
 NB2  C1   H1   single  0.970  0.020  1.090
 NB2  C10  H2   single  0.970  0.020  1.090
 NB2  C10  H3   single  0.970  0.020  1.090
 NB2  C11  H4   single  0.970  0.020  1.090
 NB2  C12  H5   single  0.970  0.020  1.090
 NB2  C14  H6   single  0.970  0.020  1.090
 NB2  C2   H7   single  0.930  0.020  1.080
 NB2  C22  H8   single  0.970  0.020  1.090
 NB2  C22  H9   single  0.970  0.020  1.090
 NB2  C22  H10  single  0.970  0.020  1.090
 NB2  C23  H11  single  0.970  0.020  1.090
 NB2  C23  H12  single  0.970  0.020  1.090
 NB2  C23  H13  single  0.970  0.020  1.090
 NB2  C25  H14  single  0.970  0.020  1.090
 NB2  C25  H15  single  0.970  0.020  1.090
 NB2  C26  H16  single  0.970  0.020  1.090
 NB2  C26  H17  single  0.970  0.020  1.090
 NB2  C27  H18  single  0.970  0.020  1.090
 NB2  C27  H19  single  0.970  0.020  1.090
 NB2  C28  H20  single  0.970  0.020  1.090
 NB2  C28  H21  single  0.970  0.020  1.090
 NB2  C29  H22  single  0.970  0.020  1.090
 NB2  C29  H23  single  0.970  0.020  1.090
 NB2  C30  H24  single  0.970  0.020  1.090
 NB2  C30  H25  single  0.970  0.020  1.090
 NB2  C33  H26  single  0.970  0.020  1.090
 NB2  C33  H27  single  0.970  0.020  1.090
 NB2  C33  H28  single  0.970  0.020  1.090
 NB2  C34  H29  single  0.970  0.020  1.090
 NB2  C34  H30  single  0.970  0.020  1.090
 NB2  C34  H31  single  0.970  0.020  1.090
 NB2  C35  H32  single  0.970  0.020  1.090
 NB2  C35  H33  single  0.970  0.020  1.090
 NB2  C35  H34  single  0.970  0.020  1.090
 NB2  C38  H35  single  0.970  0.020  1.090
 NB2  C38  H36  single  0.970  0.020  1.090
 NB2  C39  H37  single  0.970  0.020  1.090
 NB2  C39  H38  single  0.970  0.020  1.090
 NB2  C4   H39  single  0.970  0.020  1.090
 NB2  C4   H40  single  0.970  0.020  1.090
 NB2  C43  H41  single  0.970  0.020  1.090
 NB2  C43  H42  single  0.970  0.020  1.090
 NB2  C43  H43  single  0.970  0.020  1.090
 NB2  C44  H44  single  0.970  0.020  1.090
 NB2  C44  H45  single  0.970  0.020  1.090
 NB2  C44  H46  single  0.970  0.020  1.090
 NB2  C45  H47  single  0.970  0.020  1.090
 NB2  C45  H48  single  0.970  0.020  1.090
 NB2  C45  H49  single  0.970  0.020  1.090
 NB2  C5   H50  single  0.970  0.020  1.090
 NB2  C8   H51  single  0.970  0.020  1.090
 NB2  N16  H52  single  0.890  0.020  1.040
 NB2  N20  H53  single  0.890  0.020  1.040
 NB2  N3   H54  single  0.860  0.020  1.020
 NB2  N40  H55  single  0.860  0.020  1.020
 NB2  N46  H56  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
 NB2  H1   C1   N3   108.04  3.000
 NB2  H1   C1   C4   110.10  3.000
 NB2  N3   C1   C4   111.75  3.000
 NB2  H1   C1   C2   108.06  3.000
 NB2  C4   C1   C2   109.62  3.000
 NB2  N3   C1   C2   109.19  3.000
 NB2  H3   C10  H2   108.20  3.000
 NB2  H3   C10  N9   110.64  3.000
 NB2  H2   C10  N9   111.33  3.000
 NB2  H3   C10  C11  112.32  3.000
 NB2  H2   C10  C11  109.85  3.000
 NB2  N9   C10  C11  104.53  3.000
 NB2  H4   C11  C21  118.90  3.000
 NB2  H4   C11  C12  121.26  3.000
 NB2  C21  C11  C12   60.08  3.000
 NB2  H4   C11  C10  116.67  3.000
 NB2  C12  C11  C10  108.04  3.000
 NB2  C21  C11  C10  119.13  3.000
 NB2  H5   C12  C8   117.23  3.000
 NB2  H5   C12  C21  118.17  3.000
 NB2  C8   C12  C21  119.03  3.000
 NB2  H5   C12  C11  121.43  3.000
 NB2  C8   C12  C11  108.03  3.000
 NB2  C21  C12  C11   60.01  3.000
 NB2  O15  C13  N9   121.08  3.000
 NB2  O15  C13  C14  120.11  3.000
 NB2  N9   C13  C14  118.78  3.000
 NB2  H6   C14  N16  106.95  3.000
 NB2  H6   C14  C17  105.84  3.000
 NB2  N16  C14  C17  112.49  3.000
 NB2  H6   C14  C13  110.03  3.000
 NB2  N16  C14  C13  108.30  3.000
 NB2  C17  C14  C13  113.04  3.000
 NB2  C45  C17  C44  108.86  3.000
 NB2  C44  C17  C43  109.04  3.000
 NB2  C45  C17  C43  108.76  3.000
 NB2  C43  C17  C14  113.67  3.000
 NB2  C44  C17  C14  108.66  3.000
 NB2  C45  C17  C14  107.75  3.000
 NB2  H7   C2   N46  123.78  3.000
 NB2  H7   C2   C1   114.96  3.000
 NB2  N46  C2   C1   121.23  3.000
 NB2  C23  C21  C22  112.34  3.000
 NB2  C23  C21  C12  122.73  3.000
 NB2  C22  C21  C12  114.68  3.000
 NB2  C23  C21  C11  122.62  3.000
 NB2  C12  C21  C11   59.91  3.000
 NB2  C22  C21  C11  115.19  3.000
 NB2  H10  C22  H9   107.72  3.000
 NB2  H10  C22  H8   107.69  3.000
 NB2  H9   C22  H8   107.74  3.000
 NB2  H10  C22  C21  112.03  3.000
 NB2  H9   C22  C21  110.69  3.000
 NB2  H8   C22  C21  110.79  3.000
 NB2  H13  C23  H12  107.26  3.000
 NB2  H13  C23  H11  107.36  3.000
 NB2  H12  C23  H11  107.53  3.000
 NB2  H13  C23  C21  109.91  3.000
 NB2  H12  C23  C21  114.44  3.000
 NB2  H11  C23  C21  110.07  3.000
 NB2  N20  C24  C30  112.27  3.000
 NB2  N20  C24  C29  107.12  3.000
 NB2  C30  C24  C29  111.64  3.000
 NB2  C29  C24  C25  108.13  3.000
 NB2  N20  C24  C25  111.34  3.000
 NB2  C30  C24  C25  106.32  3.000
 NB2  H15  C25  H14  106.78  3.000
 NB2  H15  C25  C26  110.96  3.000
 NB2  H14  C25  C26  108.89  3.000
 NB2  H15  C25  C24  110.04  3.000
 NB2  H14  C25  C24  107.46  3.000
 NB2  C26  C25  C24  112.47  3.000
 NB2  H17  C26  H16  106.36  3.000
 NB2  H17  C26  C27  109.98  3.000
 NB2  H16  C26  C27  110.38  3.000
 NB2  H17  C26  C25  110.07  3.000
 NB2  H16  C26  C25  109.09  3.000
 NB2  C27  C26  C25  110.85  3.000
 NB2  H19  C27  H18  106.58  3.000
 NB2  H19  C27  C28  110.13  3.000
 NB2  H18  C27  C28  109.28  3.000
 NB2  H19  C27  C26  110.62  3.000
 NB2  H18  C27  C26  109.05  3.000
 NB2  C28  C27  C26  111.06  3.000
 NB2  H21  C28  H20  105.95  3.000
 NB2  H21  C28  C29  108.63  3.000
 NB2  H20  C28  C29  110.31  3.000
 NB2  H21  C28  C27  110.25  3.000
 NB2  H20  C28  C27  109.57  3.000
 NB2  C29  C28  C27  111.95  3.000
 NB2  H23  C29  H22  106.57  3.000
 NB2  H23  C29  C28  109.31  3.000
 NB2  H22  C29  C28  109.49  3.000
 NB2  H23  C29  C24  107.76  3.000
 NB2  H22  C29  C24  110.50  3.000
 NB2  C28  C29  C24  112.99  3.000
 NB2  H25  C30  H24  107.92  3.000
 NB2  H25  C30  S31  107.89  3.000
 NB2  H24  C30  S31  105.57  3.000
 NB2  H25  C30  C24  109.54  3.000
 NB2  H24  C30  C24  109.94  3.000
 NB2  S31  C30  C24  115.66  3.000
 NB2  S31  C32  C35  105.67  3.000
 NB2  S31  C32  C34  109.21  3.000
 NB2  C35  C32  C34  110.39  3.000
 NB2  S31  C32  C33  109.10  3.000
 NB2  C35  C32  C33  110.68  3.000
 NB2  C34  C32  C33  111.61  3.000
 NB2  H28  C33  H27  107.30  3.000
 NB2  H28  C33  H26  108.89  3.000
 NB2  H27  C33  H26  107.67  3.000
 NB2  H28  C33  C32  112.33  3.000
 NB2  H27  C33  C32  108.41  3.000
 NB2  H26  C33  C32  112.03  3.000
 NB2  H31  C34  H30  107.76  3.000
 NB2  H31  C34  H29  108.54  3.000
 NB2  H30  C34  H29  107.16  3.000
 NB2  H31  C34  C32  111.89  3.000
 NB2  H30  C34  C32  108.29  3.000
 NB2  H29  C34  C32  112.96  3.000
 NB2  H34  C35  H33  107.59  3.000
 NB2  H34  C35  H32  107.76  3.000
 NB2  H33  C35  H32  108.85  3.000
 NB2  H34  C35  C32  108.11  3.000
 NB2  H33  C35  C32  112.14  3.000
 NB2  H32  C35  C32  112.19  3.000
 NB2  H36  C38  H35  107.83  3.000
 NB2  H36  C38  C5   109.81  3.000
 NB2  H35  C38  C5   113.30  3.000
 NB2  H36  C38  C39  109.76  3.000
 NB2  H35  C38  C39  112.18  3.000
 NB2  C5   C38  C39  103.92  3.000
 NB2  H38  C39  H37  107.93  3.000
 NB2  H38  C39  N40  111.18  3.000
 NB2  H37  C39  N40  111.18  3.000
 NB2  H38  C39  C38  111.58  3.000
 NB2  H37  C39  C38  112.68  3.000
 NB2  N40  C39  C38  102.29  3.000
 NB2  H40  C4   H39  106.69  3.000
 NB2  H40  C4   C5   109.45  3.000
 NB2  H39  C4   C5   109.73  3.000
 NB2  H40  C4   C1   108.15  3.000
 NB2  H39  C4   C1   109.30  3.000
 NB2  C5   C4   C1   113.30  3.000
 NB2  O42  C41  N40  126.23  3.000
 NB2  O42  C41  C5   126.30  3.000
 NB2  N40  C41  C5   107.46  3.000
 NB2  H43  C43  H42  106.90  3.000
 NB2  H43  C43  H41  108.11  3.000
 NB2  H42  C43  H41  107.59  3.000
 NB2  H43  C43  C17  112.31  3.000
 NB2  H42  C43  C17  109.24  3.000
 NB2  H41  C43  C17  112.44  3.000
 NB2  H46  C44  H45  107.45  3.000
 NB2  H46  C44  H44  107.20  3.000
 NB2  H45  C44  H44  108.01  3.000
 NB2  H46  C44  C17  109.98  3.000
 NB2  H45  C44  C17  111.66  3.000
 NB2  H44  C44  C17  112.31  3.000
 NB2  H49  C45  H48  107.67  3.000
 NB2  H49  C45  H47  107.97  3.000
 NB2  H48  C45  H47  107.74  3.000
 NB2  H49  C45  C17  111.48  3.000
 NB2  H48  C45  C17  110.08  3.000
 NB2  H47  C45  C17  111.74  3.000
 NB2  H50  C5   C41  105.69  3.000
 NB2  H50  C5   C4   109.31  3.000
 NB2  C41  C5   C4   112.70  3.000
 NB2  H50  C5   C38  109.59  3.000
 NB2  C41  C5   C38  103.23  3.000
 NB2  C4   C5   C38  115.74  3.000
 NB2  H51  C8   N9   109.66  3.000
 NB2  H51  C8   C6   111.25  3.000
 NB2  N9   C8   C6   109.35  3.000
 NB2  H51  C8   C12  112.12  3.000
 NB2  C6   C8   C12  109.77  3.000
 NB2  N9   C8   C12  104.45  3.000
 NB2  H52  N16  C18  117.31  3.000
 NB2  H52  N16  C14  115.53  3.000
 NB2  C18  N16  C14  120.40  3.000
 NB2  H53  N20  C24  115.22  3.000
 NB2  H53  N20  C18  116.59  3.000
 NB2  C24  N20  C18  125.37  3.000
 NB2  H54  N3   C6   117.97  3.000
 NB2  H54  N3   C1   117.19  3.000
 NB2  C6   N3   C1   124.47  3.000
 NB2  H55  N40  C41  121.94  3.000
 NB2  H55  N40  C39  122.69  3.000
 NB2  C41  N40  C39  114.68  3.000
 NB2  H56  N46  C2   110.62  3.000
 NB2  C8   N9   C13  119.25  3.000
 NB2  C8   N9   C10  113.06  3.000
 NB2  C13  N9   C10  127.67  3.000
 NB2  O37  S31  O36  117.12  3.000
 NB2  O36  S31  C32  108.14  3.000
 NB2  O37  S31  C32  107.60  3.000
 NB2  O36  S31  C30  108.10  3.000
 NB2  O37  S31  C30  109.85  3.000
 NB2  C32  S31  C30  105.40  3.000
 NB2  O7   C6   N3   124.44  3.000
 NB2  N3   C6   C8   115.29  3.000
 NB2  O7   C6   C8   120.26  3.000
 NB2  O19  C18  N20  123.65  3.000
 NB2  N20  C18  N16  114.21  3.000
 NB2  O19  C18  N16  122.15  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
 NB2  CONST_01  C5   C41  N40  C39     0.00   0.0  0
 NB2  CONST_02  O42  C41  N40  C39   180.00   0.0  0
 NB2  CONST_03  H55  N40  C41  C5    180.00   0.0  0
 NB2  CONST_04  C14  C13  N9   C10     0.00   0.0  0
 NB2  CONST_05  O15  C13  N9   C10   180.00   0.0  0
 NB2  CONST_06  C8   N9   C13  C14   180.00   0.0  0
 NB2  CONST_07  O15  C13  N9   C8      0.00   0.0  0
 NB2  CONST_08  H55  N40  C41  O42     0.00   0.0  0
 NB2  CONST_09  C8   C6   N3   C1    180.00   0.0  0
 NB2  CONST_10  O19  C18  N20  C24     0.00   0.0  0
 NB2  CONST_11  N16  C18  N20  C24   180.00   0.0  0
 NB2  CONST_12  H54  N3   C6   C8      0.00   0.0  0
 NB2  CONST_13  O7   C6   N3   C1      0.00   0.0  0
 NB2  CONST_16  H52  N16  C18  O19   180.00   0.0  0
 NB2  CONST_17  H53  N20  C18  O19   180.00   0.0  0
 NB2  CONST_18  H54  N3   C6   O7    180.00   0.0  0
 NB2  CONST_19  H53  N20  C18  N16     0.00   0.0  0
 NB2  CONST_20  H52  N16  C18  N20     0.00   0.0  0
 NB2  Var_01    C12  C21  C11  C10   -95.07  30.0  1
 NB2  Var_02    C8   C12  C11  C10     0.12  30.0  1
 NB2  Var_03    C8   N9   C10  C11    13.95  30.0  1
 NB2  Var_04    C8   C12  C21  C11    95.07  30.0  1
 NB2  Var_05    N9   C10  C11  C12    -8.09  30.0  1
 NB2  Var_06    N9   C10  C11  C21    57.14  30.0  1
 NB2  Var_07    C27  C26  C25  C24    57.96  30.0  1
 NB2  Var_08    C27  C28  C29  C24   -54.60  30.0  1
 NB2  Var_09    C28  C27  C26  C25   -55.12  30.0  1
 NB2  Var_10    C29  C28  C27  C26    53.57  30.0  1
 NB2  Var_11    C41  N40  C39  C38   -18.92  30.0  1
 NB2  Var_12    N40  C39  C38  C5     27.67  30.0  1
 NB2  Var_13    C22  C21  C11  C10   159.82  30.0  1
 NB2  Var_14    C23  C21  C11  C10    16.71  30.0  1
 NB2  Var_15    C13  N9   C10  C11  -164.93  30.0  1
 NB2  Var_16    C22  C21  C12  C11   105.97  30.0  1
 NB2  Var_17    C23  C21  C12  C11  -111.60  30.0  1
 NB2  Var_18    C8   C12  C21  C22  -158.96  30.0  1
 NB2  Var_19    C8   C12  C21  C23   -16.53  30.0  1
 NB2  Var_20    H5   C12  C11  C10  -139.60  30.0  1
 NB2  Var_21    H5   C12  C21  C11  -111.96  30.0  1
 NB2  Var_22    H2   C10  C11  C12   111.45  30.0  1
 NB2  Var_23    H3   C10  C11  C12  -128.08  30.0  1
 NB2  Var_24    H4   C11  C21  C12   111.48  30.0  1
 NB2  Var_25    H2   C10  C11  C21   176.67  30.0  1
 NB2  Var_26    H3   C10  C11  C21   -62.86  30.0  1
 NB2  Var_27    H16  C26  C25  C24   179.71  30.0  1
 NB2  Var_28    H17  C26  C25  C24   -63.94  30.0  1
 NB2  Var_29    H20  C28  C29  C24    67.69  30.0  1
 NB2  Var_30    H21  C28  C29  C24  -176.59  30.0  1
 NB2  Var_31    H18  C27  C26  C25    65.36  30.0  1
 NB2  Var_32    H19  C27  C26  C25  -177.74  30.0  1
 NB2  Var_33    H20  C28  C27  C26   -69.14  30.0  1
 NB2  Var_34    H21  C28  C27  C26   174.63  30.0  1
 NB2  Var_35    H14  C25  C26  C27   -61.04  30.0  1
 NB2  Var_36    H15  C25  C26  C27  -178.28  30.0  1
 NB2  Var_37    H22  C29  C28  C27  -178.22  30.0  1
 NB2  Var_38    H23  C29  C28  C27    65.38  30.0  1
 NB2  Var_39    H16  C26  C27  C28  -176.11  30.0  1
 NB2  Var_40    H17  C26  C27  C28    66.83  30.0  1
 NB2  Var_41    H18  C27  C28  C29   -66.78  30.0  1
 NB2  Var_42    H19  C27  C28  C29   176.47  30.0  1
 NB2  Var_43    H55  N40  C39  C38   170.40  30.0  1
 NB2  Var_44    H37  C39  N40  C41  -139.43  30.0  1
 NB2  Var_45    H38  C39  N40  C41   100.30  30.0  1
 NB2  Var_46    H37  C39  C38  C5    147.14  30.0  1
 NB2  Var_47    H38  C39  C38  C5    -91.26  30.0  1
 NB2  Var_48    H2   C10  N9   C8   -104.59  30.0  1
 NB2  Var_49    H3   C10  N9   C8    135.06  30.0  1
 NB2  Var_50    H4   C11  C12  C8    138.70  30.0  1
 NB2  Var_51    H35  C38  C39  N40   150.43  30.0  1
 NB2  Var_52    H36  C38  C39  N40   -89.72  30.0  1
 NB2  Var_53    H4   C11  C10  N9   -148.83  30.0  1
 NB2  Var_54    H8   C22  C21  C11   153.77  30.0  3
 NB2  Var_55    H9   C22  C21  C11   -86.77  30.0  3
 NB2  Var_56    H10  C22  C21  C11    33.48  30.0  3
 NB2  Var_57    H11  C23  C21  C11  -154.86  30.0  3
 NB2  Var_58    H12  C23  C21  C11   -33.64  30.0  3
 NB2  Var_59    H13  C23  C21  C11    87.10  30.0  3
 NB2  Var_60    H8   C22  C21  C12    86.94  30.0  3
 NB2  Var_61    H9   C22  C21  C12  -153.60  30.0  3
 NB2  Var_62    H10  C22  C21  C12   -33.34  30.0  3
 NB2  Var_63    H11  C23  C21  C12   -82.09  30.0  3
 NB2  Var_64    H12  C23  C21  C12    39.13  30.0  3
 NB2  Var_65    H13  C23  C21  C12   159.87  30.0  3
 NB2  Var_66    H2   C10  N9   C13    76.53  30.0  1
 NB2  Var_67    H3   C10  N9   C13   -43.82  30.0  1
 NB2  Var_68    H4   C11  C21  C22     6.36  30.0  1
 NB2  Var_69    H5   C12  C21  C22    -5.98  30.0  1
 NB2  Var_70    H4   C11  C21  C23  -136.75  30.0  1
 NB2  Var_71    H5   C12  C21  C23   136.44  30.0  1
 NB2  Var_72    C32  S31  C30  C24   158.04  30.0  1
 NB2  Var_73    O37  S31  C30  C24    42.38  30.0  1
 NB2  Var_74    O36  S31  C30  C24   -86.52  30.0  1
 NB2  Var_75    H11  C23  C21  C22    61.11  30.0  3
 NB2  Var_76    H12  C23  C21  C22  -177.68  30.0  3
 NB2  Var_77    H13  C23  C21  C22   -56.93  30.0  3
 NB2  Var_78    H8   C22  C21  C23   -59.37  30.0  3
 NB2  Var_79    H9   C22  C21  C23    60.09  30.0  3
 NB2  Var_80    H10  C22  C21  C23  -179.66  30.0  3
 NB2  Var_81    C34  C32  S31  C30   -69.43  30.0  3
 NB2  Var_82    C35  C32  S31  C30   171.83  30.0  3
 NB2  Var_83    C33  C32  S31  C30    52.80  30.0  3
 NB2  Var_84    O37  S31  C32  C33   169.99  30.0  3
 NB2  Var_85    O36  S31  C32  C33   -62.62  30.0  3
 NB2  Var_86    O37  S31  C32  C34    47.76  30.0  3
 NB2  Var_87    O36  S31  C32  C34   175.15  30.0  3
 NB2  Var_88    O37  S31  C32  C35   -70.98  30.0  3
 NB2  Var_89    O36  S31  C32  C35    56.40  30.0  3
 NB2  Var_90    H56  N46  C2   C1    178.20   0.0  2
 NB2  Var_91    H47  C45  C17  C14    62.94  30.0  3
 NB2  Var_92    H48  C45  C17  C14  -177.39  30.0  3
 NB2  Var_93    H49  C45  C17  C14   -57.98  30.0  3
 NB2  Var_94    H44  C44  C17  C14   -65.72  30.0  3
 NB2  Var_95    H45  C44  C17  C14    55.79  30.0  3
 NB2  Var_96    H46  C44  C17  C14   174.99  30.0  3
 NB2  Var_97    H41  C43  C17  C14    62.78  30.0  3
 NB2  Var_98    H42  C43  C17  C14  -177.85  30.0  3
 NB2  Var_99    H43  C43  C17  C14   -59.42  30.0  3
 NB2  Var_100   H24  C30  S31  C32   -80.19  30.0  3
 NB2  Var_101   H25  C30  S31  C32    35.00  30.0  3
 NB2  Var_102   H29  C34  C32  C33   -59.87  30.0  3
 NB2  Var_103   H30  C34  C32  C33    58.66  30.0  3
 NB2  Var_104   H31  C34  C32  C33   177.28  30.0  3
 NB2  Var_105   H32  C35  C32  C33    53.67  30.0  3
 NB2  Var_106   H33  C35  C32  C33   176.53  30.0  3
 NB2  Var_107   H34  C35  C32  C33   -65.02  30.0  3
 NB2  Var_108   H32  C35  C32  C34   177.74  30.0  3
 NB2  Var_109   H33  C35  C32  C34   -59.39  30.0  3
 NB2  Var_110   H34  C35  C32  C34    59.05  30.0  3
 NB2  Var_111   H26  C33  C32  C34   176.25  30.0  3
 NB2  Var_112   H27  C33  C32  C34   -65.08  30.0  3
 NB2  Var_113   H28  C33  C32  C34    53.31  30.0  3
 NB2  Var_114   H29  C34  C32  C35   176.60  30.0  3
 NB2  Var_115   H30  C34  C32  C35   -64.87  30.0  3
 NB2  Var_116   H31  C34  C32  C35    53.75  30.0  3
 NB2  Var_117   H26  C33  C32  C35   -60.38  30.0  3
 NB2  Var_118   H27  C33  C32  C35    58.29  30.0  3
 NB2  Var_119   H28  C33  C32  C35   176.68  30.0  3
 NB2  Var_120   H47  C45  C17  C43   -60.70  30.0  3
 NB2  Var_121   H48  C45  C17  C43    58.97  30.0  3
 NB2  Var_122   H49  C45  C17  C43   178.38  30.0  3
 NB2  Var_123   H44  C44  C17  C43    58.67  30.0  3
 NB2  Var_124   H45  C44  C17  C43  -179.82  30.0  3
 NB2  Var_125   H46  C44  C17  C43   -60.62  30.0  3
 NB2  Var_126   H47  C45  C17  C44  -179.39  30.0  3
 NB2  Var_127   H48  C45  C17  C44   -59.72  30.0  3
 NB2  Var_128   H49  C45  C17  C44    59.69  30.0  3
 NB2  Var_129   H41  C43  C17  C44   -58.61  30.0  3
 NB2  Var_130   H42  C43  C17  C44    60.76  30.0  3
 NB2  Var_131   H43  C43  C17  C44   179.19  30.0  3
 NB2  Var_132   H44  C44  C17  C45   177.18  30.0  3
 NB2  Var_133   H45  C44  C17  C45   -61.30  30.0  3
 NB2  Var_134   H46  C44  C17  C45    57.89  30.0  3
 NB2  Var_135   H41  C43  C17  C45  -177.19  30.0  3
 NB2  Var_136   H42  C43  C17  C45   -57.82  30.0  3
 NB2  Var_137   H43  C43  C17  C45    60.61  30.0  3
 NB2  Var_138   H24  C30  S31  O36    35.26  30.0  3
 NB2  Var_139   H25  C30  S31  O36   150.45  30.0  3
 NB2  Var_140   H24  C30  S31  O37   164.16  30.0  3
 NB2  Var_141   H25  C30  S31  O37   -80.65  30.0  3
 NB2  Var_142   H29  C34  C32  S31    60.84  30.0  3
 NB2  Var_143   H30  C34  C32  S31   179.37  30.0  3
 NB2  Var_144   H31  C34  C32  S31   -62.01  30.0  3
 NB2  Var_145   H32  C35  C32  S31   -64.30  30.0  3
 NB2  Var_146   H33  C35  C32  S31    58.56  30.0  3
 NB2  Var_147   H34  C35  C32  S31   177.01  30.0  3
 NB2  Var_148   H26  C33  C32  S31    55.48  30.0  3
 NB2  Var_149   H27  C33  C32  S31   174.15  30.0  3
 NB2  Var_150   H28  C33  C32  S31   -67.46  30.0  3
 NB2  Var_151   H56  N46  C2   H7     -0.08   0.0  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
 NB2  chir_01  C1   N3   C2   C4   positiv
 NB2  chir_04  C14  C17  N16  C13  positiv
 NB2  chir_05  C24  C30  C25  C29  positiv
 NB2  chir_06  C5   C38  C4   C41  negativ
 NB2  chir_07  C8   N9   C12  C6   negativ
 NB2  chir_08  C11  C10  C21  C12  both
 NB2  chir_09  C12  C8   C21  C11  both

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
 NB2  plan-1  C10  0.020
 NB2  plan-1  C13  0.020
 NB2  plan-1  C14  0.020
 NB2  plan-1  C8   0.020
 NB2  plan-1  N9   0.020
 NB2  plan-1  O15  0.020
 NB2  plan-2  C1   0.020
 NB2  plan-2  C2   0.020
 NB2  plan-2  N46  0.020
 NB2  plan-2  H7   0.020
 NB2  plan-2  H56  0.020
 NB2  plan-3  C1   0.020
 NB2  plan-3  C8   0.020
 NB2  plan-3  N3   0.020
 NB2  plan-3  O7   0.020
 NB2  plan-3  H54  0.020
 NB2  plan-3  C6   0.020
 NB2  plan-4  C14  0.020
 NB2  plan-4  C24  0.020
 NB2  plan-4  N16  0.020
 NB2  plan-4  N20  0.020
 NB2  plan-4  O19  0.020
 NB2  plan-4  H52  0.020
 NB2  plan-4  H53  0.020
 NB2  plan-4  C18  0.020
 NB2  plan-5  C39  0.020
 NB2  plan-5  C41  0.020
 NB2  plan-5  C5   0.020
 NB2  plan-5  N40  0.020
 NB2  plan-5  O42  0.020
 NB2  plan-5  H55  0.020

