# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 10:45:18 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: ~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BNB  BNB  ~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide  ligand  87  46  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BNB
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
 BNB  C1   C  CR6   0   0.030    1.1113  -3.9104  -1.2059
 BNB  C2   C  CR16  0  -0.305    1.0727  -4.5903  -2.4210
 BNB  C3   C  CR16  0  -0.262   -0.0383  -4.5038  -3.2447
 BNB  C4   C  CR16  0  -0.287   -1.1117  -3.7145  -2.8743
 BNB  C5   C  CR6   0   0.322   -1.0873  -3.0409  -1.6561
 BNB  C6   C  CR6   0   0.024    0.0093  -3.1470  -0.7908
 BNB  C8   C  CH3   0  -0.757   -0.0420  -2.4816   0.5556
 BNB  C9   C  C     0   0.526   -3.4768  -2.5619  -1.3353
 BNB  C12  C  CR16  0  -0.282   -4.1374  -0.1520  -0.8920
 BNB  C19  C  CH2   0  -0.437   -9.6071   1.7816   1.0566
 BNB  C18  C  CH2   0  -0.302   -8.6894   1.1670   0.0128
 BNB  C20  C  CH2   0  -0.444   -9.2464   3.2392   1.3017
 BNB  C21  C  CH2   0  -0.433   -7.7713   3.3529   1.6540
 BNB  C22  C  CH2   0  -0.305   -6.8870   2.6938   0.6033
 BNB  C23  C  CR6   0   0.119    2.3316  -4.0055  -0.3780
 BNB  C16  C  CR16  0  -0.254   -5.7258  -1.8947  -0.5411
 BNB  C15  C  CR16  0  -0.330   -6.6605  -0.9709  -0.1305
 BNB  C24  C  CR16  0  -0.059    2.8850  -5.2015  -0.0721
 BNB  N7   N  NH1   0  -0.771   -2.1616  -2.2114  -1.2869
 BNB  C10  C  CR6   0  -0.087   -4.4355  -1.5127  -0.9158
 BNB  O11  O  O     0  -0.472   -3.8461  -3.6724  -1.6841
 BNB  C13  C  CR16  0  -0.354   -5.0719   0.7872  -0.4963
 BNB  C14  C  CR6   0   0.393   -6.3611   0.4059  -0.0839
 BNB  N17  N  NT    0  -0.512   -7.2850   1.3161   0.3757
 BNB  N25  N  NR6   0  -0.480    4.0361  -5.2599   0.6706
 BNB  C26  C  CR6   0   0.498    4.6518  -4.1422   1.1330
 BNB  C27  C  CR6   0   0.375    3.9653  -2.8861   0.7709
 BNB  N28  N  N     0  -0.432    2.8918  -2.8397   0.0551
 BNB  O29  O  O     0  -0.490    5.6813  -4.1709   1.7988
 BNB  C30  C  CH3   0  -0.523    4.6294  -6.5473   1.0034
 BNB  N31  N  NH1   0  -0.774    4.5767  -1.7813   1.2728
 BNB  C32  C  CR6   0   0.370    4.1973  -0.4506   1.2273
 BNB  C33  C  CR16  0  -0.351    4.9469   0.4464   2.0006
 BNB  C34  C  CR16  0  -0.262    4.6303   1.7887   2.0331
 BNB  C35  C  CR6   0  -0.090    3.5817   2.2906   1.2645
 BNB  C36  C  CR16  0  -0.248    2.8442   1.4008   0.4923
 BNB  C37  C  CR16  0  -0.306    3.1314   0.0448   0.4708
 BNB  C38  C  C     0   0.513    3.1986   3.7274   1.3886
 BNB  N39  N  NT    0  -0.454    2.9643   4.4116   0.2465
 BNB  O40  O  O     0  -0.489    3.0601   4.2207   2.5016
 BNB  C41  C  CH2   0  -0.321    2.4360   5.7641   0.2897
 BNB  C42  C  CH2   0  -0.279    3.4977   6.7761  -0.1032
 BNB  N43  N  NT    0  -0.415    4.0425   6.4579  -1.4086
 BNB  C44  C  CH2   0  -0.268    4.5953   5.1189  -1.4205
 BNB  C45  C  CH2   0  -0.325    3.5430   4.0858  -1.0470
 BNB  C46  C  CH3   0  -0.518    5.0156   7.4396  -1.8311
 BNB  H1   H  HCR6  0   0.253    1.9312  -5.1703  -2.7356
 BNB  H2   H  HCR6  0   0.259   -0.0547  -5.0271  -4.1915
 BNB  H3   H  HCR6  0   0.265   -1.9573  -3.6066  -3.5385
 BNB  H4   H  HCH3  0   0.253    0.2453  -1.4291   0.5056
 BNB  H5   H  HCH3  0   0.245   -1.0490  -2.5256   0.9702
 BNB  H6   H  HCH3  0   0.259    0.6250  -2.9573   1.2695
 BNB  H8   H  HCH2  0   0.237  -10.6395   1.6881   0.7132
 BNB  H9   H  HCH2  0   0.222   -9.5277   1.2121   1.9874
 BNB  H10  H  HCH2  0   0.258   -8.9344   0.1157  -0.1138
 BNB  H11  H  HCH2  0   0.221   -8.8707   1.6499  -0.9589
 BNB  H12  H  HCH2  0   0.215   -9.4523   3.8215   0.3973
 BNB  H13  H  HCH2  0   0.237   -9.8649   3.6618   2.0960
 BNB  H14  H  HCH2  0   0.238   -7.4731   4.3990   1.7500
 BNB  H15  H  HCH2  0   0.222   -7.5837   2.8789   2.6218
 BNB  H16  H  HCH2  0   0.216   -6.9213   3.2770  -0.3294
 BNB  H17  H  HCH2  0   0.253   -5.8575   2.7167   0.9578
 BNB  H18  H  HCR6  0   0.255   -5.9972  -2.9424  -0.5448
 BNB  H19  H  HCR6  0   0.266   -7.6265  -1.3309   0.1950
 BNB  H20  H  HCR6  0   0.309    2.4592  -6.1461  -0.3746
 BNB  H21  H  HNH1  0   0.415   -1.9229  -1.3515  -0.8199
 BNB  H22  H  HCR6  0   0.272   -4.7906   1.8292  -0.5411
 BNB  H23  H  HCH3  0   0.267    5.6422  -6.6126   0.6119
 BNB  H24  H  HCH3  0   0.267    4.6582  -6.6855   2.0823
 BNB  H25  H  HCH3  0   0.264    4.0286  -7.3354   0.5616
 BNB  H26  H  HNH1  0   0.416    5.3992  -1.9848   1.8237
 BNB  H27  H  HCR6  0   0.273    5.7789   0.0794   2.5897
 BNB  H28  H  HCR6  0   0.262    5.2141   2.4538   2.6561
 BNB  H29  H  HCR6  0   0.267    2.0111   1.7589  -0.1007
 BNB  H30  H  HCR6  0   0.292    2.5330  -0.6197  -0.1294
 BNB  H31  H  HCH2  0   0.247    1.6004   5.8225  -0.4142
 BNB  H32  H  HCH2  0   0.264    2.0540   5.9803   1.2835
 BNB  H33  H  HCH2  0   0.243    3.0446   7.7699  -0.1377
 BNB  H34  H  HCH2  0   0.198    4.2818   6.8052   0.6739
 BNB  H36  H  HCH2  0   0.245    4.9653   4.8927  -2.4234
 BNB  H37  H  HCH2  0   0.195    5.4501   5.0213  -0.7275
 BNB  H38  H  HCH2  0   0.274    4.0037   3.1020  -1.0261
 BNB  H39  H  HCH2  0   0.245    2.7518   4.0677  -1.8016
 BNB  H40  H  HCH3  0   0.194    5.8844   7.5053  -1.1578
 BNB  H41  H  HCH3  0   0.234    5.3840   7.1953  -2.8284
 BNB  H42  H  HCH3  0   0.235    4.5538   8.4271  -1.8759
 BNB  H7   H  HCR6  0   0.256   -3.1749   0.2148  -1.2280

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
 BNB  C46  N43  single    1.445  0.020  1.445
 BNB  N43  C42  single    1.450  0.020  1.450
 BNB  N43  C44  single    1.449  0.020  1.449
 BNB  C42  C41  single    1.518  0.020  1.518
 BNB  C44  C45  single    1.521  0.020  1.521
 BNB  C41  N39  single    1.453  0.020  1.453
 BNB  C45  N39  single    1.454  0.020  1.454
 BNB  N39  C38  single    1.352  0.020  1.352
 BNB  C38  O40  double    1.225  0.020  1.225
 BNB  C38  C35  single    1.492  0.020  1.492
 BNB  C36  C35  aromatic  1.390  0.020  1.390
 BNB  C36  C37  aromatic  1.386  0.020  1.386
 BNB  C35  C34  aromatic  1.394  0.020  1.394
 BNB  C37  C32  aromatic  1.398  0.020  1.398
 BNB  C34  C33  aromatic  1.379  0.020  1.379
 BNB  C32  C33  aromatic  1.402  0.020  1.402
 BNB  C32  N31  single    1.384  0.020  1.384
 BNB  N31  C27  single    1.359  0.020  1.359
 BNB  C27  N28  double    1.291  0.020  1.291
 BNB  C27  C26  single    1.477  0.020  1.477
 BNB  O29  C26  double    1.226  0.020  1.226
 BNB  N28  C23  single    1.364  0.020  1.364
 BNB  C26  N25  single    1.357  0.020  1.357
 BNB  C23  C1   single    1.478  0.020  1.478
 BNB  C23  C24  double    1.353  0.020  1.353
 BNB  N25  C24  single    1.371  0.020  1.371
 BNB  N25  C30  single    1.456  0.020  1.456
 BNB  C2   C1   aromatic  1.393  0.020  1.393
 BNB  C2   C3   aromatic  1.386  0.020  1.386
 BNB  C1   C6   aromatic  1.403  0.020  1.403
 BNB  C3   C4   aromatic  1.383  0.020  1.383
 BNB  C6   C8   single    1.503  0.020  1.503
 BNB  C6   C5   aromatic  1.401  0.020  1.401
 BNB  C4   C5   aromatic  1.392  0.020  1.392
 BNB  C5   N7   single    1.407  0.020  1.407
 BNB  N7   C9   single    1.362  0.020  1.362
 BNB  C9   O11  double    1.221  0.020  1.221
 BNB  C9   C10  single    1.482  0.020  1.482
 BNB  C16  C10  aromatic  1.397  0.020  1.397
 BNB  C16  C15  aromatic  1.377  0.020  1.377
 BNB  C10  C12  aromatic  1.393  0.020  1.393
 BNB  C15  C14  aromatic  1.410  0.020  1.410
 BNB  C12  C13  aromatic  1.383  0.020  1.383
 BNB  C14  C13  aromatic  1.406  0.020  1.406
 BNB  C14  N17  single    1.376  0.020  1.376
 BNB  C22  C21  single    1.523  0.020  1.523
 BNB  C22  N17  single    1.452  0.020  1.452
 BNB  C21  C20  single    1.521  0.020  1.521
 BNB  N17  C18  single    1.458  0.020  1.458
 BNB  C20  C19  single    1.521  0.020  1.521
 BNB  C18  C19  single    1.520  0.020  1.520
 BNB  C2   H1   single    0.930  0.020  1.080
 BNB  C3   H2   single    0.930  0.020  1.080
 BNB  C4   H3   single    0.930  0.020  1.080
 BNB  C8   H4   single    0.970  0.020  1.090
 BNB  C8   H5   single    0.970  0.020  1.090
 BNB  C8   H6   single    0.970  0.020  1.090
 BNB  C12  H7   single    0.930  0.020  1.080
 BNB  C19  H8   single    0.970  0.020  1.090
 BNB  C19  H9   single    0.970  0.020  1.090
 BNB  C18  H10  single    0.970  0.020  1.090
 BNB  C18  H11  single    0.970  0.020  1.090
 BNB  C20  H12  single    0.970  0.020  1.090
 BNB  C20  H13  single    0.970  0.020  1.090
 BNB  C21  H14  single    0.970  0.020  1.090
 BNB  C21  H15  single    0.970  0.020  1.090
 BNB  C22  H16  single    0.970  0.020  1.090
 BNB  C22  H17  single    0.970  0.020  1.090
 BNB  C16  H18  single    0.930  0.020  1.080
 BNB  C15  H19  single    0.930  0.020  1.080
 BNB  C24  H20  single    0.930  0.020  1.080
 BNB  N7   H21  single    0.860  0.020  1.020
 BNB  C13  H22  single    0.930  0.020  1.080
 BNB  C30  H23  single    0.970  0.020  1.090
 BNB  C30  H24  single    0.970  0.020  1.090
 BNB  C30  H25  single    0.970  0.020  1.090
 BNB  N31  H26  single    0.860  0.020  1.020
 BNB  C33  H27  single    0.930  0.020  1.080
 BNB  C34  H28  single    0.930  0.020  1.080
 BNB  C36  H29  single    0.930  0.020  1.080
 BNB  C37  H30  single    0.930  0.020  1.080
 BNB  C41  H31  single    0.970  0.020  1.090
 BNB  C41  H32  single    0.970  0.020  1.090
 BNB  C42  H33  single    0.970  0.020  1.090
 BNB  C42  H34  single    0.970  0.020  1.090
 BNB  C44  H36  single    0.970  0.020  1.090
 BNB  C44  H37  single    0.970  0.020  1.090
 BNB  C45  H38  single    0.970  0.020  1.090
 BNB  C45  H39  single    0.970  0.020  1.090
 BNB  C46  H40  single    0.970  0.020  1.090
 BNB  C46  H41  single    0.970  0.020  1.090
 BNB  C46  H42  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
 BNB  C23  C1   C6   121.18  3.000
 BNB  C6   C1   C2   120.11  3.000
 BNB  C23  C1   C2   118.70  3.000
 BNB  H1   C2   C3   119.77  3.000
 BNB  H1   C2   C1   119.53  3.000
 BNB  C3   C2   C1   120.68  3.000
 BNB  H2   C3   C4   119.91  3.000
 BNB  H2   C3   C2   120.14  3.000
 BNB  C4   C3   C2   119.92  3.000
 BNB  H3   C4   C5   120.21  3.000
 BNB  H3   C4   C3   119.99  3.000
 BNB  C5   C4   C3   119.79  3.000
 BNB  N7   C5   C6   118.71  3.000
 BNB  N7   C5   C4   120.11  3.000
 BNB  C6   C5   C4   121.16  3.000
 BNB  C8   C6   C5   119.55  3.000
 BNB  C5   C6   C1   118.24  3.000
 BNB  C8   C6   C1   122.18  3.000
 BNB  H6   C8   H5   107.43  3.000
 BNB  H6   C8   H4   106.89  3.000
 BNB  H5   C8   H4   107.42  3.000
 BNB  H6   C8   C6   111.95  3.000
 BNB  H5   C8   C6   110.76  3.000
 BNB  H4   C8   C6   112.13  3.000
 BNB  O11  C9   C10  121.94  3.000
 BNB  C10  C9   N7   115.62  3.000
 BNB  O11  C9   N7   122.43  3.000
 BNB  H7   C12  C13  117.34  3.000
 BNB  H7   C12  C10  121.02  3.000
 BNB  C13  C12  C10  121.58  3.000
 BNB  H9   C19  H8   106.95  3.000
 BNB  H9   C19  C20  110.15  3.000
 BNB  H8   C19  C20  110.90  3.000
 BNB  H9   C19  C18  109.27  3.000
 BNB  H8   C19  C18  108.68  3.000
 BNB  C20  C19  C18  110.79  3.000
 BNB  H11  C18  H10  106.54  3.000
 BNB  H11  C18  N17  109.49  3.000
 BNB  H10  C18  N17  110.18  3.000
 BNB  H11  C18  C19  109.25  3.000
 BNB  H10  C18  C19  109.58  3.000
 BNB  N17  C18  C19  111.67  3.000
 BNB  H13  C20  H12  106.77  3.000
 BNB  H13  C20  C21  110.61  3.000
 BNB  H12  C20  C21  109.50  3.000
 BNB  H13  C20  C19  110.71  3.000
 BNB  H12  C20  C19  109.37  3.000
 BNB  C21  C20  C19  109.81  3.000
 BNB  H15  C21  H14  106.89  3.000
 BNB  H15  C21  C22  108.85  3.000
 BNB  H14  C21  C22  108.45  3.000
 BNB  H15  C21  C20  109.81  3.000
 BNB  H14  C21  C20  110.91  3.000
 BNB  C22  C21  C20  111.78  3.000
 BNB  H17  C22  H16  107.11  3.000
 BNB  H17  C22  N17  109.27  3.000
 BNB  H16  C22  N17  111.19  3.000
 BNB  H17  C22  C21  108.37  3.000
 BNB  H16  C22  C21  109.70  3.000
 BNB  N17  C22  C21  111.07  3.000
 BNB  N28  C23  C24  121.05  3.000
 BNB  C24  C23  C1   121.43  3.000
 BNB  N28  C23  C1   117.52  3.000
 BNB  H18  C16  C10  119.70  3.000
 BNB  H18  C16  C15  118.71  3.000
 BNB  C10  C16  C15  121.57  3.000
 BNB  H19  C15  C14  120.34  3.000
 BNB  H19  C15  C16  118.22  3.000
 BNB  C14  C15  C16  121.40  3.000
 BNB  H20  C24  N25  116.47  3.000
 BNB  H20  C24  C23  123.29  3.000
 BNB  N25  C24  C23  120.24  3.000
 BNB  H21  N7   C9   117.72  3.000
 BNB  H21  N7   C5   116.37  3.000
 BNB  C9   N7   C5   125.20  3.000
 BNB  C16  C10  C12  117.39  3.000
 BNB  C12  C10  C9   123.92  3.000
 BNB  C16  C10  C9   118.68  3.000
 BNB  H22  C13  C14  120.83  3.000
 BNB  H22  C13  C12  117.86  3.000
 BNB  C14  C13  C12  121.29  3.000
 BNB  N17  C14  C13  122.29  3.000
 BNB  N17  C14  C15  120.96  3.000
 BNB  C13  C14  C15  116.73  3.000
 BNB  C14  N17  C22  119.73  3.000
 BNB  C22  N17  C18  113.58  3.000
 BNB  C14  N17  C18  119.73  3.000
 BNB  C30  N25  C26  117.74  3.000
 BNB  C30  N25  C24  120.24  3.000
 BNB  C26  N25  C24  122.02  3.000
 BNB  O29  C26  C27  122.91  3.000
 BNB  O29  C26  N25  123.13  3.000
 BNB  C27  C26  N25  113.96  3.000
 BNB  N31  C27  N28  123.34  3.000
 BNB  N28  C27  C26  123.58  3.000
 BNB  N31  C27  C26  113.07  3.000
 BNB  C27  N28  C23  119.13  3.000
 BNB  H25  C30  H24  109.04  3.000
 BNB  H25  C30  H23  108.98  3.000
 BNB  H24  C30  H23  108.94  3.000
 BNB  H25  C30  N25  108.87  3.000
 BNB  H24  C30  N25  110.47  3.000
 BNB  H23  C30  N25  110.50  3.000
 BNB  H26  N31  C32  115.75  3.000
 BNB  H26  N31  C27  113.82  3.000
 BNB  C32  N31  C27  130.25  3.000
 BNB  C37  C32  C33  118.66  3.000
 BNB  C33  C32  N31  116.77  3.000
 BNB  C37  C32  N31  124.57  3.000
 BNB  H27  C33  C34  119.54  3.000
 BNB  H27  C33  C32  119.59  3.000
 BNB  C34  C33  C32  120.86  3.000
 BNB  H28  C34  C35  120.13  3.000
 BNB  H28  C34  C33  119.19  3.000
 BNB  C35  C34  C33  120.67  3.000
 BNB  C38  C35  C36  121.76  3.000
 BNB  C36  C35  C34  118.36  3.000
 BNB  C38  C35  C34  119.61  3.000
 BNB  H29  C36  C37  118.30  3.000
 BNB  H29  C36  C35  120.03  3.000
 BNB  C37  C36  C35  121.66  3.000
 BNB  H30  C37  C36  119.81  3.000
 BNB  H30  C37  C32  120.44  3.000
 BNB  C36  C37  C32  119.75  3.000
 BNB  O40  C38  N39  122.96  3.000
 BNB  O40  C38  C35  119.49  3.000
 BNB  N39  C38  C35  117.49  3.000
 BNB  C45  N39  C41  112.32  3.000
 BNB  C45  N39  C38  124.69  3.000
 BNB  C41  N39  C38  120.61  3.000
 BNB  H32  C41  H31  108.01  3.000
 BNB  H32  C41  C42  110.48  3.000
 BNB  H31  C41  C42  109.39  3.000
 BNB  H32  C41  N39  109.90  3.000
 BNB  H31  C41  N39  107.96  3.000
 BNB  C42  C41  N39  111.01  3.000
 BNB  H34  C42  H33  107.01  3.000
 BNB  H34  C42  N43  111.88  3.000
 BNB  H33  C42  N43  109.08  3.000
 BNB  H34  C42  C41  109.39  3.000
 BNB  H33  C42  C41  108.93  3.000
 BNB  N43  C42  C41  110.45  3.000
 BNB  C46  N43  C44  111.62  3.000
 BNB  C44  N43  C42  110.71  3.000
 BNB  C46  N43  C42  111.54  3.000
 BNB  H37  C44  H36  107.19  3.000
 BNB  H37  C44  C45  108.73  3.000
 BNB  H36  C44  C45  108.61  3.000
 BNB  H37  C44  N43  111.82  3.000
 BNB  H36  C44  N43  109.16  3.000
 BNB  C45  C44  N43  111.20  3.000
 BNB  H39  C45  H38  107.76  3.000
 BNB  H39  C45  C44  110.01  3.000
 BNB  H38  C45  C44  109.04  3.000
 BNB  H39  C45  N39  109.25  3.000
 BNB  H38  C45  N39  110.77  3.000
 BNB  C44  C45  N39  109.98  3.000
 BNB  H42  C46  H41  107.94  3.000
 BNB  H42  C46  H40  107.76  3.000
 BNB  H41  C46  H40  107.81  3.000
 BNB  H42  C46  N43  109.99  3.000
 BNB  H41  C46  N43  110.03  3.000
 BNB  H40  C46  N43  113.15  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
 BNB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 BNB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 BNB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 BNB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 BNB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 BNB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 BNB  CONST_07  C15  C16  C10  C12    0.00   0.0  0
 BNB  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 BNB  CONST_09  C13  C12  C10  C16    0.00   0.0  0
 BNB  CONST_10  C13  C14  C15  C16    0.00   0.0  0
 BNB  CONST_11  C14  C15  C16  C10    0.00   0.0  0
 BNB  CONST_12  C14  C13  C12  C10    0.00   0.0  0
 BNB  CONST_13  C35  C36  C37  C32    0.00   0.0  0
 BNB  CONST_14  C35  C34  C33  C32    0.00   0.0  0
 BNB  CONST_15  C36  C35  C34  C33    0.00   0.0  0
 BNB  CONST_16  C36  C37  C32  C33    0.00   0.0  0
 BNB  CONST_17  C37  C36  C35  C34    0.00   0.0  0
 BNB  CONST_18  C37  C32  C33  C34    0.00   0.0  0
 BNB  CONST_19  C23  C1   C2   C3   180.00   0.0  0
 BNB  CONST_20  C23  C1   C6   C5   180.00   0.0  0
 BNB  CONST_21  N17  C14  C13  C12  180.00   0.0  0
 BNB  CONST_22  N17  C14  C15  C16  180.00   0.0  0
 BNB  CONST_23  C26  C27  N28  C23    0.00   0.0  0
 BNB  CONST_24  C27  C26  N25  C24    0.00   0.0  0
 BNB  CONST_25  N7   C5   C6   C1   180.00   0.0  0
 BNB  CONST_26  C8   C6   C1   C2   180.00   0.0  0
 BNB  CONST_27  N7   C5   C4   C3   180.00   0.0  0
 BNB  CONST_28  C8   C6   C5   C4   180.00   0.0  0
 BNB  CONST_29  C23  C1   C6   C8     0.00   0.0  0
 BNB  CONST_30  C15  C16  C10  C9   180.00   0.0  0
 BNB  CONST_31  C13  C12  C10  C9   180.00   0.0  0
 BNB  CONST_32  C36  C37  C32  N31  180.00   0.0  0
 BNB  CONST_33  C34  C33  C32  N31  180.00   0.0  0
 BNB  CONST_34  C38  C35  C34  C33  180.00   0.0  0
 BNB  CONST_35  C38  C35  C36  C37  180.00   0.0  0
 BNB  CONST_36  C41  N39  C38  C35  180.00   0.0  0
 BNB  CONST_38  C32  N31  C27  C26  180.00   0.0  0
 BNB  CONST_39  C37  C32  N31  C27    0.00   0.0  0
 BNB  CONST_40  C33  C32  N31  C27  180.00   0.0  0
 BNB  CONST_41  C32  N31  C27  N28    0.00   0.0  0
 BNB  CONST_42  N31  C27  N28  C23  180.00   0.0  0
 BNB  CONST_43  O29  C26  N25  C24  180.00   0.0  0
 BNB  CONST_44  C30  N25  C26  C27  180.00   0.0  0
 BNB  CONST_45  H2   C3   C2   C1   180.00   0.0  0
 BNB  CONST_46  H3   C4   C3   C2   180.00   0.0  0
 BNB  CONST_47  H1   C2   C3   C4   180.00   0.0  0
 BNB  CONST_48  H18  C16  C10  C12  180.00   0.0  0
 BNB  CONST_49  H7   C12  C10  C16  180.00   0.0  0
 BNB  CONST_50  H22  C13  C14  C15  180.00   0.0  0
 BNB  CONST_51  H19  C15  C16  C10  180.00   0.0  0
 BNB  CONST_52  H29  C36  C37  C32  180.00   0.0  0
 BNB  CONST_53  H28  C34  C33  C32  180.00   0.0  0
 BNB  CONST_54  H30  C37  C32  C33  180.00   0.0  0
 BNB  CONST_55  H27  C33  C34  C35  180.00   0.0  0
 BNB  CONST_56  C10  C9   N7   C5   180.00   0.0  0
 BNB  CONST_57  C41  N39  C38  O40    0.00   0.0  0
 BNB  CONST_61  C30  N25  C26  O29    0.00   0.0  0
 BNB  CONST_63  H26  N31  C32  C33    0.00   0.0  0
 BNB  CONST_64  O11  C9   N7   C5     0.00   0.0  0
 BNB  Var_01    N28  C23  C1   C2   128.45  30.0  3
 BNB  Var_02    C22  C21  C20  C19   53.98  30.0  1
 BNB  Var_03    C14  N17  C18  C19  153.04  30.0  1
 BNB  Var_04    C15  C14  N17  C18  -40.31  30.0  3
 BNB  Var_05    C21  C22  N17  C18   55.29  30.0  1
 BNB  Var_06    C21  C20  C19  C18  -54.03  30.0  1
 BNB  Var_07    N17  C22  C21  C20  -54.23  30.0  1
 BNB  Var_08    N17  C18  C19  C20   55.07  30.0  1
 BNB  Var_09    N43  C42  C41  N39   55.69  30.0  1
 BNB  Var_10    N43  C44  C45  N39  -56.01  30.0  1
 BNB  Var_11    C44  N43  C42  C41  -57.52  30.0  1
 BNB  Var_12    C44  C45  N39  C41   54.64  30.0  1
 BNB  Var_13    C45  C44  N43  C42   58.17  30.0  1
 BNB  Var_14    C45  N39  C41  C42  -55.00  30.0  1
 BNB  Var_15    N39  C38  C35  C34  135.55  30.0  2
 BNB  Var_16    N7   C9   C10  C12   20.72  30.0  2
 BNB  Var_17    H4   C8   C6   C1    97.59  30.0  2
 BNB  Var_18    H23  C30  N25  C24  120.68  30.0  3
 BNB  Var_19    H40  C46  N43  C42   61.25  30.0  3

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
 BNB  plan-1  C1   0.020
 BNB  plan-1  C2   0.020
 BNB  plan-1  C3   0.020
 BNB  plan-1  C4   0.020
 BNB  plan-1  C5   0.020
 BNB  plan-1  C6   0.020
 BNB  plan-1  C8   0.020
 BNB  plan-1  C23  0.020
 BNB  plan-1  N7   0.020
 BNB  plan-1  H1   0.020
 BNB  plan-1  H2   0.020
 BNB  plan-1  H3   0.020
 BNB  plan-2  C9   0.020
 BNB  plan-2  C12  0.020
 BNB  plan-2  C16  0.020
 BNB  plan-2  C15  0.020
 BNB  plan-2  C10  0.020
 BNB  plan-2  C13  0.020
 BNB  plan-2  C14  0.020
 BNB  plan-2  N17  0.020
 BNB  plan-2  H18  0.020
 BNB  plan-2  H19  0.020
 BNB  plan-2  H22  0.020
 BNB  plan-2  H7   0.020
 BNB  plan-3  N31  0.020
 BNB  plan-3  C32  0.020
 BNB  plan-3  C33  0.020
 BNB  plan-3  C34  0.020
 BNB  plan-3  C35  0.020
 BNB  plan-3  C36  0.020
 BNB  plan-3  C37  0.020
 BNB  plan-3  C38  0.020
 BNB  plan-3  H27  0.020
 BNB  plan-3  H28  0.020
 BNB  plan-3  H29  0.020
 BNB  plan-3  H30  0.020
 BNB  plan-4  C35  0.020
 BNB  plan-4  C38  0.020
 BNB  plan-4  N39  0.020
 BNB  plan-4  O40  0.020
 BNB  plan-4  C41  0.020
 BNB  plan-4  C45  0.020
 BNB  plan-5  C1   0.020
 BNB  plan-5  C23  0.020
 BNB  plan-5  C24  0.020
 BNB  plan-5  N25  0.020
 BNB  plan-5  C26  0.020
 BNB  plan-5  C27  0.020
 BNB  plan-5  N28  0.020
 BNB  plan-5  O29  0.020
 BNB  plan-5  C30  0.020
 BNB  plan-5  N31  0.020
 BNB  plan-5  C32  0.020
 BNB  plan-5  H20  0.020
 BNB  plan-5  H26  0.020
 BNB  plan-6  C5   0.020
 BNB  plan-6  C9   0.020
 BNB  plan-6  N7   0.020
 BNB  plan-6  C10  0.020
 BNB  plan-6  O11  0.020
 BNB  plan-6  H21  0.020

