# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 10:56:54 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=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
 BJS  BJS  2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide  ligand  89  49  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJS
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
 BJS  C34  C   CH2   0  -0.264  -3.8549   3.8099  -1.5756
 BJS  C30  C   CH2   0  -0.299  -3.8518   1.3691  -2.1204
 BJS  C32  C   CH2   0  -0.474  -3.8670   2.3982  -0.9985
 BJS  N5   N   NT    0  -0.457  -6.4879  -2.3405   0.2958
 BJS  C24  C   C     0   0.415  -6.3588  -3.2725   2.5666
 BJS  C20  C   C     0   0.467  -6.9411  -2.2769   1.5565
 BJS  C1   C   CR5   0  -0.219  -4.3756  -1.9194  -0.7544
 BJS  C2   C   CR5   0   0.448  -4.8691  -0.6943  -1.1340
 BJS  C6   C   CH2   0  -0.382  -5.2324  -2.9616  -0.1045
 BJS  C4   C   CH2   0  -0.340  -7.1106  -1.5211  -0.7348
 BJS  C3   C   CH2   0  -0.514  -6.2864  -0.2648  -1.0097
 BJS  C15  C   CR5   0   0.250  -3.0012  -1.8619  -1.0702
 BJS  C38  C   CH2   0  -0.310  -3.3009   4.9045   0.4906
 BJS  C39  C   CH2   0  -0.188  -3.7598   5.9178   1.5166
 BJS  C41  C   CH2   0  -0.162  -4.8406   7.1309  -0.1265
 BJS  C42  C   CH1   0  -0.087  -4.4330   6.1408  -1.2132
 BJS  C49  C   CH3   0  -0.697  -5.5112   6.1510  -2.2894
 BJS  C51  C   CR6   0   0.095  -1.9620  -2.8762  -0.8885
 BJS  C53  C   CR16  0  -0.375  -0.6173  -2.5142  -0.8912
 BJS  C54  C   CR6   0   0.001   0.3940  -3.4606  -0.7288
 BJS  C55  C   CR6   0  -0.136   0.0339  -4.8023  -0.5515
 BJS  C56  C   CR16  0  -0.180  -1.2955  -5.1801  -0.5503
 BJS  C57  C   CR16  0  -0.354  -2.2834  -4.2239  -0.7230
 BJS  C66  C   CSP   0   0.177   1.7565  -3.0658  -0.7459
 BJS  C68  C   CSP   0   0.146   2.9181  -2.7403  -0.7725
 BJS  C70  C   CR6   0  -0.085   4.2948  -2.3912  -0.7990
 BJS  C72  C   CR16  0  -0.318   5.2680  -3.3591  -0.5373
 BJS  C73  C   CR16  0  -0.183   6.6068  -3.0186  -0.5631
 BJS  C74  C   CR6   0  -0.120   6.9759  -1.7132  -0.8560
 BJS  C75  C   CR6   0   0.207   6.0346  -0.7244  -1.1356
 BJS  C76  C   CR16  0  -0.369   4.6946  -1.0863  -1.0914
 BJS  C85  C   CH2   0  -0.348   6.4206   0.6945  -1.4475
 BJS  C89  C   CH2   0  -0.316   7.0284   2.8214  -0.4977
 BJS  C91  C   CR6   0   0.084   7.2442   3.5976   0.7743
 BJS  C93  C   CR16  0  -0.290   6.3563   3.4761   1.8425
 BJS  C94  C   CR16  0  -0.240   6.5421   4.2114   3.0043
 BJS  C95  C   CR16  0  -0.271   7.6202   5.0817   3.1181
 BJS  C96  C   CR16  0  -0.240   8.5113   5.2068   2.0618
 BJS  C97  C   CR16  0  -0.314   8.3239   4.4663   0.9006
 BJS  N13  N   NR5   0  -0.348  -3.8328   0.0074  -1.6305
 BJS  N14  N   N     0  -0.311  -2.6994  -0.6811  -1.5934
 BJS  N28  N   NH2   0  -0.780  -6.0248  -2.7167   3.7295
 BJS  N36  N   NT    0  -0.430  -4.2471   4.8216  -0.6107
 BJS  N87  N   NH1   0  -0.584   6.6588   1.4447  -0.2257
 BJS  O22  O   O     0  -0.476  -7.8444  -1.5436   1.9275
 BJS  O26  O   O     0  -0.464  -6.2914  -4.4625   2.3071
 BJS  O40  O   O2    0  -0.484  -3.9243   7.1918   0.9385
 BJS  CL3  CL  CL    0  -0.117   8.6659  -1.3243  -0.8640
 BJS  CL4  CL  CL    0  -0.110   1.2597  -5.9962  -0.3386
 BJS  H1   H   HCH2  0   0.199  -2.8622   4.0230  -2.0086
 BJS  H2   H   HCH2  0   0.241  -4.5643   3.8334  -2.4046
 BJS  H3   H   HCH2  0   0.260  -4.7259   1.4932  -2.7625
 BJS  H4   H   HCH2  0   0.275  -2.9714   1.4903  -2.7505
 BJS  H5   H   HCH2  0   0.247  -3.0090   2.2236  -0.3461
 BJS  H6   H   HCH2  0   0.240  -4.7673   2.2766  -0.3899
 BJS  H7   H   HCH2  0   0.283  -4.7197  -3.3831   0.7572
 BJS  H8   H   HCH2  0   0.270  -5.4449  -3.7904  -0.7871
 BJS  H9   H   HCH2  0   0.274  -7.1721  -2.1242  -1.6432
 BJS  H10  H   HCH2  0   0.281  -8.1228  -1.2647  -0.4370
 BJS  H11  H   HCH2  0   0.271  -6.4111   0.4613  -0.2012
 BJS  H12  H   HCH2  0   0.275  -6.6473   0.2093  -1.9252
 BJS  H13  H   HCH2  0   0.196  -2.2888   5.1694   0.1375
 BJS  H14  H   HCH2  0   0.246  -3.2227   3.9364   0.9887
 BJS  H15  H   HCH2  0   0.199  -4.7014   5.5764   1.9707
 BJS  H16  H   HCH2  0   0.236  -3.0177   6.0088   2.3112
 BJS  H17  H   HCH2  0   0.234  -4.9047   8.1326  -0.5560
 BJS  H18  H   HCH2  0   0.192  -5.8417   6.8576   0.2423
 BJS  H19  H   HCH1  0   0.198  -3.4873   6.4987  -1.6604
 BJS  H20  H   HCH3  0   0.239  -5.7561   7.1792  -2.5596
 BJS  H21  H   HCH3  0   0.243  -5.1999   5.6526  -3.2056
 BJS  H22  H   HCH3  0   0.228  -6.4223   5.6689  -1.9310
 BJS  H23  H   HCR6  0   0.265  -0.3381  -1.4770  -1.0186
 BJS  H24  H   HCR6  0   0.288  -1.5656  -6.2194  -0.4236
 BJS  H25  H   HCR6  0   0.275  -3.3118  -4.5568  -0.7485
 BJS  H26  H   HCR6  0   0.271   4.9753  -4.3756  -0.3126
 BJS  H27  H   HCR6  0   0.288   7.3610  -3.7656  -0.3571
 BJS  H28  H   HCR6  0   0.267   3.9427  -0.3347  -1.2968
 BJS  H29  H   HCH2  0   0.221   7.2804   0.7058  -2.1318
 BJS  H30  H   HCH2  0   0.254   5.5966   1.1712  -1.9835
 BJS  H31  H   HCH2  0   0.243   6.2115   3.2801  -1.0652
 BJS  H32  H   HCH2  0   0.218   7.9220   2.9071  -1.1339
 BJS  H33  H   HCR6  0   0.246   5.5185   2.7950   1.7639
 BJS  H34  H   HCR6  0   0.253   5.8442   4.1041   3.8250
 BJS  H35  H   HCR6  0   0.253   7.7653   5.6542   4.0253
 BJS  H36  H   HCR6  0   0.254   9.3586   5.8757   2.1417
 BJS  H37  H   HCR6  0   0.249   9.0301   4.5650   0.0843
 BJS  H38  H   HNH2  0   0.413  -5.7130  -3.2900   4.4975
 BJS  H39  H   HNH2  0   0.419  -6.1580  -1.7350   3.9050
 BJS  H41  H   HNH1  0   0.342   7.4097   1.0066   0.2962

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
 BJS  C94  C93  aromatic  1.387  0.020  1.387
 BJS  C94  C95  aromatic  1.390  0.020  1.390
 BJS  C93  C91  aromatic  1.394  0.020  1.394
 BJS  C95  C96  aromatic  1.388  0.020  1.388
 BJS  C91  C89  single    1.506  0.020  1.506
 BJS  C91  C97  aromatic  1.391  0.020  1.391
 BJS  C96  C97  aromatic  1.390  0.020  1.390
 BJS  N87  C89  single    1.451  0.020  1.451
 BJS  N87  C85  single    1.453  0.020  1.453
 BJS  C85  C75  single    1.503  0.020  1.503
 BJS  C75  C76  aromatic  1.389  0.020  1.389
 BJS  C75  C74  aromatic  1.394  0.020  1.394
 BJS  C76  C70  aromatic  1.396  0.020  1.396
 BJS  CL3  C74  single    1.734  0.020  1.734
 BJS  CL4  C55  single    1.724  0.020  1.724
 BJS  C74  C73  aromatic  1.388  0.020  1.388
 BJS  C70  C68  single    1.421  0.020  1.421
 BJS  C70  C72  aromatic  1.397  0.020  1.397
 BJS  C68  C66  triple    1.207  0.020  1.207
 BJS  C73  C72  aromatic  1.382  0.020  1.382
 BJS  C55  C56  aromatic  1.382  0.020  1.382
 BJS  C55  C54  aromatic  1.400  0.020  1.400
 BJS  C66  C54  single    1.419  0.020  1.419
 BJS  C56  C57  aromatic  1.386  0.020  1.386
 BJS  C54  C53  aromatic  1.395  0.020  1.395
 BJS  C57  C51  aromatic  1.395  0.020  1.395
 BJS  C53  C51  aromatic  1.393  0.020  1.393
 BJS  C51  C15  single    1.463  0.020  1.463
 BJS  C39  C38  single    1.513  0.020  1.513
 BJS  C39  O40  single    1.409  0.020  1.409
 BJS  C15  N14  aromatic  1.326  0.020  1.326
 BJS  C15  C1   aromatic  1.411  0.020  1.411
 BJS  C38  N36  single    1.454  0.020  1.454
 BJS  N14  N13  aromatic  1.327  0.020  1.327
 BJS  N28  C24  single    1.331  0.020  1.331
 BJS  O40  C41  single    1.406  0.020  1.406
 BJS  C6   C1   single    1.497  0.020  1.497
 BJS  C6   N5   single    1.457  0.020  1.457
 BJS  C1   C2   aromatic  1.374  0.020  1.374
 BJS  N36  C34  single    1.452  0.020  1.452
 BJS  N36  C42  single    1.462  0.020  1.462
 BJS  C34  C32  single    1.525  0.020  1.525
 BJS  N13  C2   aromatic  1.346  0.020  1.346
 BJS  N13  C30  single    1.447  0.020  1.447
 BJS  C24  O26  double    1.220  0.020  1.220
 BJS  C24  C20  single    1.533  0.020  1.533
 BJS  C41  C42  single    1.526  0.020  1.526
 BJS  C2   C3   single    1.486  0.020  1.486
 BJS  C42  C49  single    1.523  0.020  1.523
 BJS  C32  C30  single    1.522  0.020  1.522
 BJS  N5   C20  single    1.341  0.020  1.341
 BJS  N5   C4   single    1.456  0.020  1.456
 BJS  C20  O22  double    1.221  0.020  1.221
 BJS  C4   C3   single    1.527  0.020  1.527
 BJS  C34  H1   single    0.970  0.020  1.090
 BJS  C34  H2   single    0.970  0.020  1.090
 BJS  C30  H3   single    0.970  0.020  1.090
 BJS  C30  H4   single    0.970  0.020  1.090
 BJS  C32  H5   single    0.970  0.020  1.090
 BJS  C32  H6   single    0.970  0.020  1.090
 BJS  C6   H7   single    0.970  0.020  1.090
 BJS  C6   H8   single    0.970  0.020  1.090
 BJS  C4   H9   single    0.970  0.020  1.090
 BJS  C4   H10  single    0.970  0.020  1.090
 BJS  C3   H11  single    0.970  0.020  1.090
 BJS  C3   H12  single    0.970  0.020  1.090
 BJS  C38  H13  single    0.970  0.020  1.090
 BJS  C38  H14  single    0.970  0.020  1.090
 BJS  C39  H15  single    0.970  0.020  1.090
 BJS  C39  H16  single    0.970  0.020  1.090
 BJS  C41  H17  single    0.970  0.020  1.090
 BJS  C41  H18  single    0.970  0.020  1.090
 BJS  C42  H19  single    0.970  0.020  1.090
 BJS  C49  H20  single    0.970  0.020  1.090
 BJS  C49  H21  single    0.970  0.020  1.090
 BJS  C49  H22  single    0.970  0.020  1.090
 BJS  C53  H23  single    0.930  0.020  1.080
 BJS  C56  H24  single    0.930  0.020  1.080
 BJS  C57  H25  single    0.930  0.020  1.080
 BJS  C72  H26  single    0.930  0.020  1.080
 BJS  C73  H27  single    0.930  0.020  1.080
 BJS  C76  H28  single    0.930  0.020  1.080
 BJS  C85  H29  single    0.970  0.020  1.090
 BJS  C85  H30  single    0.970  0.020  1.090
 BJS  C89  H31  single    0.970  0.020  1.090
 BJS  C89  H32  single    0.970  0.020  1.090
 BJS  C93  H33  single    0.930  0.020  1.080
 BJS  C94  H34  single    0.930  0.020  1.080
 BJS  C95  H35  single    0.930  0.020  1.080
 BJS  C96  H36  single    0.930  0.020  1.080
 BJS  C97  H37  single    0.930  0.020  1.080
 BJS  N28  H38  single    0.860  0.020  1.020
 BJS  N28  H39  single    0.860  0.020  1.020
 BJS  N87  H41  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
 BJS  H2   C34  H1   106.41  3.000
 BJS  H2   C34  N36  108.32  3.000
 BJS  H1   C34  N36  111.66  3.000
 BJS  H2   C34  C32  107.59  3.000
 BJS  H1   C34  C32  109.52  3.000
 BJS  N36  C34  C32  113.04  3.000
 BJS  H4   C30  H3   107.11  3.000
 BJS  H4   C30  N13  106.85  3.000
 BJS  H3   C30  N13  108.46  3.000
 BJS  H4   C30  C32  111.04  3.000
 BJS  H3   C30  C32  110.40  3.000
 BJS  N13  C30  C32  112.75  3.000
 BJS  H6   C32  H5   107.26  3.000
 BJS  H6   C32  C30  110.07  3.000
 BJS  H5   C32  C30  108.93  3.000
 BJS  H6   C32  C34  108.66  3.000
 BJS  H5   C32  C34  111.58  3.000
 BJS  C30  C32  C34  110.29  3.000
 BJS  C4   N5   C6   114.45  3.000
 BJS  C4   N5   C20  119.60  3.000
 BJS  C6   N5   C20  124.73  3.000
 BJS  O26  C24  N28  125.39  3.000
 BJS  O26  C24  C20  120.95  3.000
 BJS  N28  C24  C20  113.55  3.000
 BJS  O22  C20  C24  118.09  3.000
 BJS  O22  C20  N5   124.33  3.000
 BJS  C24  C20  N5   117.40  3.000
 BJS  C15  C1   C6   133.05  3.000
 BJS  C6   C1   C2   122.33  3.000
 BJS  C15  C1   C2   104.57  3.000
 BJS  N13  C2   C3   127.90  3.000
 BJS  C3   C2   C1   125.24  3.000
 BJS  N13  C2   C1   106.86  3.000
 BJS  H8   C6   H7   106.99  3.000
 BJS  H8   C6   C1   111.55  3.000
 BJS  H7   C6   C1   110.11  3.000
 BJS  H8   C6   N5   109.08  3.000
 BJS  H7   C6   N5   110.71  3.000
 BJS  C1   C6   N5   108.40  3.000
 BJS  H10  C4   H9   107.82  3.000
 BJS  H10  C4   C3   110.99  3.000
 BJS  H9   C4   C3   109.56  3.000
 BJS  H10  C4   N5   109.72  3.000
 BJS  H9   C4   N5   107.58  3.000
 BJS  C3   C4   N5   111.06  3.000
 BJS  H12  C3   H11  107.08  3.000
 BJS  H12  C3   C4   109.25  3.000
 BJS  H11  C3   C4   110.57  3.000
 BJS  H12  C3   C2   111.74  3.000
 BJS  H11  C3   C2   111.24  3.000
 BJS  C4   C3   C2   106.97  3.000
 BJS  N14  C15  C51  120.30  3.000
 BJS  N14  C15  C1   110.25  3.000
 BJS  C51  C15  C1   129.45  3.000
 BJS  H14  C38  H13  107.04  3.000
 BJS  H14  C38  N36  109.97  3.000
 BJS  H13  C38  N36  111.58  3.000
 BJS  H14  C38  C39  107.83  3.000
 BJS  H13  C38  C39  109.52  3.000
 BJS  N36  C38  C39  110.75  3.000
 BJS  H16  C39  H15  107.91  3.000
 BJS  H16  C39  O40  107.63  3.000
 BJS  H15  C39  O40  110.50  3.000
 BJS  H16  C39  C38  110.08  3.000
 BJS  H15  C39  C38  109.37  3.000
 BJS  O40  C39  C38  111.27  3.000
 BJS  H18  C41  H17  107.82  3.000
 BJS  H18  C41  O40  110.45  3.000
 BJS  H17  C41  O40  107.24  3.000
 BJS  H18  C41  C42  108.68  3.000
 BJS  H17  C41  C42  109.33  3.000
 BJS  O40  C41  C42  113.17  3.000
 BJS  H19  C42  N36  110.48  3.000
 BJS  H19  C42  C49  108.51  3.000
 BJS  N36  C42  C49  112.78  3.000
 BJS  H19  C42  C41  107.85  3.000
 BJS  C49  C42  C41  108.05  3.000
 BJS  N36  C42  C41  109.03  3.000
 BJS  H22  C49  H21  108.23  3.000
 BJS  H22  C49  H20  108.08  3.000
 BJS  H21  C49  H20  106.70  3.000
 BJS  H22  C49  C42  110.85  3.000
 BJS  H21  C49  C42  112.90  3.000
 BJS  H20  C49  C42  109.89  3.000
 BJS  C57  C51  C53  118.27  3.000
 BJS  C53  C51  C15  120.35  3.000
 BJS  C57  C51  C15  121.38  3.000
 BJS  H23  C53  C54  118.51  3.000
 BJS  H23  C53  C51  119.91  3.000
 BJS  C54  C53  C51  121.58  3.000
 BJS  C66  C54  C55  121.01  3.000
 BJS  C66  C54  C53  120.41  3.000
 BJS  C55  C54  C53  118.58  3.000
 BJS  CL4  C55  C56  119.63  3.000
 BJS  C56  C55  C54  120.62  3.000
 BJS  CL4  C55  C54  119.74  3.000
 BJS  H24  C56  C57  119.99  3.000
 BJS  H24  C56  C55  120.20  3.000
 BJS  C57  C56  C55  119.80  3.000
 BJS  H25  C57  C56  117.94  3.000
 BJS  H25  C57  C51  120.91  3.000
 BJS  C56  C57  C51  121.14  3.000
 BJS  C68  C66  C54  180.00  3.000
 BJS  C70  C68  C66  180.00  3.000
 BJS  C76  C70  C72  119.17  3.000
 BJS  C72  C70  C68  120.08  3.000
 BJS  C76  C70  C68  120.75  3.000
 BJS  H26  C72  C73  119.85  3.000
 BJS  H26  C72  C70  120.10  3.000
 BJS  C73  C72  C70  120.05  3.000
 BJS  H27  C73  C74  120.29  3.000
 BJS  H27  C73  C72  120.14  3.000
 BJS  C74  C73  C72  119.57  3.000
 BJS  CL3  C74  C75  119.88  3.000
 BJS  CL3  C74  C73  118.11  3.000
 BJS  C75  C74  C73  122.01  3.000
 BJS  C85  C75  C76  120.02  3.000
 BJS  C76  C75  C74  117.42  3.000
 BJS  C85  C75  C74  122.54  3.000
 BJS  H28  C76  C75  118.89  3.000
 BJS  H28  C76  C70  119.32  3.000
 BJS  C75  C76  C70  121.78  3.000
 BJS  H30  C85  H29  106.27  3.000
 BJS  H30  C85  N87  108.11  3.000
 BJS  H29  C85  N87  112.95  3.000
 BJS  H30  C85  C75  108.67  3.000
 BJS  H29  C85  C75  109.87  3.000
 BJS  N87  C85  C75  110.79  3.000
 BJS  H32  C89  H31  105.87  3.000
 BJS  H32  C89  N87  112.90  3.000
 BJS  H31  C89  N87  107.72  3.000
 BJS  H32  C89  C91  109.38  3.000
 BJS  H31  C89  C91  109.19  3.000
 BJS  N87  C89  C91  111.55  3.000
 BJS  C97  C91  C93  118.62  3.000
 BJS  C97  C91  C89  120.65  3.000
 BJS  C93  C91  C89  120.73  3.000
 BJS  H33  C93  C94  119.85  3.000
 BJS  H33  C93  C91  119.48  3.000
 BJS  C94  C93  C91  120.67  3.000
 BJS  H34  C94  C95  119.99  3.000
 BJS  H34  C94  C93  119.73  3.000
 BJS  C95  C94  C93  120.28  3.000
 BJS  H35  C95  C96  120.28  3.000
 BJS  H35  C95  C94  120.24  3.000
 BJS  C96  C95  C94  119.48  3.000
 BJS  H36  C96  C97  119.76  3.000
 BJS  H36  C96  C95  120.15  3.000
 BJS  C97  C96  C95  120.09  3.000
 BJS  H37  C97  C96  119.53  3.000
 BJS  H37  C97  C91  119.60  3.000
 BJS  C96  C97  C91  120.87  3.000
 BJS  N14  N13  C2   112.13  3.000
 BJS  C2   N13  C30  127.23  3.000
 BJS  N14  N13  C30  120.60  3.000
 BJS  N13  N14  C15  106.19  3.000
 BJS  H39  N28  H38  117.59  3.000
 BJS  H39  N28  C24  121.77  3.000
 BJS  H38  N28  C24  120.38  3.000
 BJS  C42  N36  C38  110.08  3.000
 BJS  C42  N36  C34  112.90  3.000
 BJS  C38  N36  C34  111.54  3.000
 BJS  H41  N87  C89  108.53  3.000
 BJS  H41  N87  C85  109.33  3.000
 BJS  C89  N87  C85  111.96  3.000
 BJS  C41  O40  C39  110.35  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
 BJS  CONST_03  N13  N14  C15  C1      0.00   0.0  0
 BJS  CONST_04  N14  N13  C2   C1      0.00   0.0  0
 BJS  CONST_05  C51  C15  C1   C2    180.00   0.0  0
 BJS  CONST_06  N14  C15  C1   C2      0.00   0.0  0
 BJS  CONST_07  C15  N14  N13  C2      0.00   0.0  0
 BJS  CONST_08  C56  C57  C51  C15   180.00   0.0  0
 BJS  CONST_09  C54  C53  C51  C15   180.00   0.0  0
 BJS  CONST_10  N13  C2   C1   C15     0.00   0.0  0
 BJS  CONST_11  C55  C56  C57  C51     0.00   0.0  0
 BJS  CONST_12  C55  C54  C53  C51     0.00   0.0  0
 BJS  CONST_13  N13  N14  C15  C51   180.00   0.0  0
 BJS  CONST_14  C56  C55  C54  C53     0.00   0.0  0
 BJS  CONST_15  C56  C57  C51  C53     0.00   0.0  0
 BJS  CONST_17  C57  C56  C55  C54     0.00   0.0  0
 BJS  CONST_18  C57  C51  C53  C54     0.00   0.0  0
 BJS  CONST_20  C74  C75  C76  C70     0.00   0.0  0
 BJS  CONST_21  C74  C73  C72  C70     0.00   0.0  0
 BJS  CONST_22  C75  C76  C70  C72     0.00   0.0  0
 BJS  CONST_23  C75  C74  C73  C72     0.00   0.0  0
 BJS  CONST_24  C76  C75  C74  C73     0.00   0.0  0
 BJS  CONST_25  C76  C70  C72  C73     0.00   0.0  0
 BJS  CONST_26  C95  C94  C93  C91     0.00   0.0  0
 BJS  CONST_27  C95  C96  C97  C91     0.00   0.0  0
 BJS  CONST_28  C96  C95  C94  C93     0.00   0.0  0
 BJS  CONST_29  C96  C97  C91  C93     0.00   0.0  0
 BJS  CONST_30  C97  C91  C93  C94     0.00   0.0  0
 BJS  CONST_31  C97  C96  C95  C94     0.00   0.0  0
 BJS  CONST_32  C51  C15  C1   C6      0.00   0.0  0
 BJS  CONST_33  C15  N14  N13  C30   180.00   0.0  0
 BJS  CONST_34  C1   C2   N13  C30   180.00   0.0  0
 BJS  CONST_35  C3   C2   N13  C30     0.00   0.0  0
 BJS  CONST_36  C66  C54  C53  C51   180.00   0.0  0
 BJS  CONST_37  CL4  C55  C54  C53   180.00   0.0  0
 BJS  CONST_38  C66  C54  C55  C56   180.00   0.0  0
 BJS  CONST_39  CL4  C55  C56  C57   180.00   0.0  0
 BJS  CONST_40  C75  C76  C70  C68   180.00   0.0  0
 BJS  CONST_41  C73  C72  C70  C68   180.00   0.0  0
 BJS  CONST_42  C85  C75  C76  C70   180.00   0.0  0
 BJS  CONST_43  CL3  C74  C73  C72   180.00   0.0  0
 BJS  CONST_44  C85  C75  C74  C73   180.00   0.0  0
 BJS  CONST_45  CL3  C74  C75  C76   180.00   0.0  0
 BJS  CONST_46  C94  C93  C91  C89   180.00   0.0  0
 BJS  CONST_47  C96  C97  C91  C89   180.00   0.0  0
 BJS  CONST_48  H25  C57  C51  C15     0.00   0.0  0
 BJS  CONST_49  H23  C53  C51  C15     0.00   0.0  0
 BJS  CONST_50  H24  C56  C57  C51   180.00   0.0  0
 BJS  CONST_51  H27  C73  C72  C70   180.00   0.0  0
 BJS  CONST_52  H28  C76  C70  C72   180.00   0.0  0
 BJS  CONST_53  H26  C72  C73  C74   180.00   0.0  0
 BJS  CONST_54  H34  C94  C93  C91   180.00   0.0  0
 BJS  CONST_55  H36  C96  C97  C91   180.00   0.0  0
 BJS  CONST_56  H35  C95  C94  C93   180.00   0.0  0
 BJS  CONST_57  H37  C97  C91  C93   180.00   0.0  0
 BJS  CONST_58  H33  C93  C94  C95   180.00   0.0  0
 BJS  CONST_60  C4   N5   C20  C24   180.00   0.0  0
 BJS  CONST_61  O22  C20  N5   C6    180.00   0.0  0
 BJS  CONST_62  O22  C20  N5   C4      0.00   0.0  0
 BJS  CONST_65  H38  N28  C24  C20   180.00   0.0  0
 BJS  CONST_66  H39  N28  C24  C20     0.00   0.0  0
 BJS  Var_01    C15  C1   C6   N5    164.40  30.0  1
 BJS  Var_02    C2   C3   C4   N5     46.35  30.0  1
 BJS  Var_03    C4   N5   C6   C1     47.41  30.0  1
 BJS  Var_04    C4   C3   C2   C1    -14.10  30.0  1
 BJS  Var_05    C3   C4   N5   C6    -68.41  30.0  1
 BJS  Var_06    C42  N36  C38  C39    56.48  30.0  1
 BJS  Var_07    C42  C41  O40  C39   -57.54  30.0  1
 BJS  Var_08    O40  C39  C38  N36   -57.85  30.0  1
 BJS  Var_09    H15  C39  O40  C41   -64.33  30.0  1
 BJS  Var_10    C38  N36  C34  C32    64.22  30.0  1
 BJS  Var_11    N14  N13  C30  C32  -100.29  30.0  2
 BJS  Var_12    N87  C85  C75  C74   -82.42  30.0  2
 BJS  Var_13    N87  C89  C91  C93   -43.90  30.0  2
 BJS  Var_14    N13  C30  C32  C34   178.73  30.0  3
 BJS  Var_15    N36  C34  C32  C30   163.51  30.0  1
 BJS  Var_16    C89  N87  C85  C75  -179.77  30.0  1
 BJS  Var_17    C91  C89  N87  C85   178.78  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
 BJS  chir_01  C42  N36  C41  C49  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
 BJS  plan-1  C15  0.020
 BJS  plan-1  C51  0.020
 BJS  plan-1  C53  0.020
 BJS  plan-1  C54  0.020
 BJS  plan-1  C55  0.020
 BJS  plan-1  C56  0.020
 BJS  plan-1  C57  0.020
 BJS  plan-1  C66  0.020
 BJS  plan-1  C68  0.020
 BJS  plan-1  CL4  0.020
 BJS  plan-1  H23  0.020
 BJS  plan-1  H24  0.020
 BJS  plan-1  H25  0.020
 BJS  plan-2  C30  0.020
 BJS  plan-2  C1   0.020
 BJS  plan-2  C2   0.020
 BJS  plan-2  C6   0.020
 BJS  plan-2  C3   0.020
 BJS  plan-2  C15  0.020
 BJS  plan-2  C51  0.020
 BJS  plan-2  N13  0.020
 BJS  plan-2  N14  0.020
 BJS  plan-3  C66  0.020
 BJS  plan-3  C68  0.020
 BJS  plan-3  C70  0.020
 BJS  plan-3  C72  0.020
 BJS  plan-3  C73  0.020
 BJS  plan-3  C74  0.020
 BJS  plan-3  C75  0.020
 BJS  plan-3  C76  0.020
 BJS  plan-3  C85  0.020
 BJS  plan-3  CL3  0.020
 BJS  plan-3  H26  0.020
 BJS  plan-3  H27  0.020
 BJS  plan-3  H28  0.020
 BJS  plan-4  C89  0.020
 BJS  plan-4  C91  0.020
 BJS  plan-4  C93  0.020
 BJS  plan-4  C94  0.020
 BJS  plan-4  C95  0.020
 BJS  plan-4  C96  0.020
 BJS  plan-4  C97  0.020
 BJS  plan-4  H33  0.020
 BJS  plan-4  H34  0.020
 BJS  plan-4  H35  0.020
 BJS  plan-4  H36  0.020
 BJS  plan-4  H37  0.020
 BJS  plan-5  N5   0.020
 BJS  plan-5  C24  0.020
 BJS  plan-5  C20  0.020
 BJS  plan-5  C6   0.020
 BJS  plan-5  C4   0.020
 BJS  plan-5  N28  0.020
 BJS  plan-5  O22  0.020
 BJS  plan-5  O26  0.020
 BJS  plan-5  H38  0.020
 BJS  plan-5  H39  0.020

