# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 14:58:03 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[C@@H](CCC4CCCCC4)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
 LBB  LBB  ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide  ligand  72  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LBB
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
 LBB  N1   N  N     0  -0.261   -6.4593   0.9215  -1.1443
 LBB  C2   C  CR16  0  -0.293    1.0782   2.8155  -0.3494
 LBB  O2   O  O     0  -0.483    1.8200  -1.7552  -1.4428
 LBB  N3   N  NH1   0  -0.651    3.4707  -0.7052  -0.3342
 LBB  C4   C  CR6   0  -0.057    1.3875   0.4580  -0.6982
 LBB  N4   N  NH2   0  -0.800    4.1383  -4.1939   0.2208
 LBB  C5   C  CR16  0  -0.302    0.0099   0.3119  -0.8126
 LBB  C6   C  CR6   0   0.332   -0.8308   1.4061  -0.6628
 LBB  C19  C  CH1   0  -0.196    4.3361  -1.8554  -0.3452
 LBB  C28  C  C     0   0.520    3.7896  -2.9505   0.5748
 LBB  O1   O  O     0  -0.484    3.1340  -2.6860   1.5690
 LBB  C20  C  CH2   0  -0.463    5.7443  -1.4534   0.1000
 LBB  C21  C  CH2   0  -0.404    6.4496  -0.5643  -0.9182
 LBB  C22  C  CH1   0  -0.228    7.8617  -0.1491  -0.5074
 LBB  C27  C  CH2   0  -0.421    7.8568   0.8310   0.6676
 LBB  C26  C  CH2   0  -0.429    9.2636   1.2828   1.0494
 LBB  C25  C  CH2   0  -0.429    9.9948   1.8877  -0.1439
 LBB  C24  C  CH2   0  -0.432   10.0166   0.9127  -1.3162
 LBB  C23  C  CH2   0  -0.415    8.6071   0.4664  -1.6923
 LBB  C3   C  CR16  0  -0.290    1.9211   1.7238  -0.4742
 LBB  C1   C  CR6   0   0.065   -0.3040   2.6820  -0.4241
 LBB  C    C  CH3   0  -0.750   -1.2025   3.8693  -0.2552
 LBB  N    N  NH1   0  -0.770   -2.2244   1.2620  -0.7741
 LBB  C7   C  C     0   0.498   -2.9627   0.3007  -0.1567
 LBB  O    O  O     0  -0.464   -2.4752  -0.5629   0.5532
 LBB  C8   C  CR5   0  -0.300   -4.4083   0.3734  -0.3965
 LBB  C10  C  CR15  0   0.083   -5.3392  -0.4280   0.2300
 LBB  N2   N  NR5   0  -0.394   -6.5398  -0.0629  -0.2405
 LBB  C9   C  CR15  0  -0.066   -5.1800   1.1973  -1.2451
 LBB  C11  C  CR6   0   0.281   -7.7915  -0.6377   0.0990
 LBB  C16  C  CR6   0   0.098   -8.8058   0.1606   0.6314
 LBB  C17  C  CH3   0  -0.721   -8.6275   1.6281   0.8815
 LBB  C15  C  CR16  0  -0.311  -10.0059  -0.4709   0.9490
 LBB  C14  C  CR16  0  -0.232  -10.1858  -1.8344   0.7635
 LBB  C13  C  CR16  0  -0.276   -9.1566  -2.6074   0.2472
 LBB  C12  C  CR16  0  -0.267   -7.9565  -2.0026  -0.0922
 LBB  H1   H  HCR6  0   0.261    1.5028   3.7967  -0.1781
 LBB  H2   H  HNH1  0   0.404    3.6796   0.0187   0.3353
 LBB  H3   H  HNH2  0   0.408    4.6590  -4.3818  -0.6183
 LBB  H4   H  HNH2  0   0.404    3.9006  -4.9807   0.8028
 LBB  H5   H  HCR6  0   0.267   -0.4034  -0.6621  -1.0303
 LBB  H6   H  HCH1  0   0.272    4.3927  -2.2431  -1.3670
 LBB  H7   H  HCH2  0   0.244    5.6837  -0.9694   1.0797
 LBB  H8   H  HCH2  0   0.252    6.3343  -2.3616   0.2446
 LBB  H9   H  HCH2  0   0.226    6.4982  -1.1090  -1.8673
 LBB  H10  H  HCH2  0   0.216    5.8584   0.3363  -1.1165
 LBB  H11  H  HCH1  0   0.206    8.4090  -1.0519  -0.2005
 LBB  H12  H  HCH2  0   0.203    7.2602   1.7072   0.3842
 LBB  H13  H  HCH2  0   0.228    7.3634   0.3887   1.5365
 LBB  H14  H  HCH2  0   0.225    9.2141   2.0020   1.8705
 LBB  H15  H  HCH2  0   0.208    9.8318   0.4240   1.4235
 LBB  H16  H  HCH2  0   0.207    9.4888   2.8106  -0.4477
 LBB  H17  H  HCH2  0   0.224   11.0126   2.1700   0.1371
 LBB  H18  H  HCH2  0   0.224   10.5114   1.3646  -2.1794
 LBB  H19  H  HCH2  0   0.207   10.6117   0.0345  -1.0418
 LBB  H20  H  HCH2  0   0.223    8.6479  -0.2513  -2.5168
 LBB  H21  H  HCH2  0   0.204    8.0376   1.3293  -2.0591
 LBB  H22  H  HCR6  0   0.254    2.9903   1.8824  -0.4198
 LBB  H23  H  HCH3  0   0.256   -1.7146   4.1267  -1.1860
 LBB  H24  H  HCH3  0   0.255   -1.9716   3.6851   0.4969
 LBB  H25  H  HCH3  0   0.264   -0.6355   4.7454   0.0529
 LBB  H26  H  HNH1  0   0.412   -2.7154   2.0031  -1.2488
 LBB  H27  H  HCR5  0   0.312   -5.2270  -1.2004   0.9732
 LBB  H28  H  HCR5  0   0.274   -4.8537   1.9651  -1.9316
 LBB  H29  H  HCH3  0   0.257   -8.6645   2.2020  -0.0444
 LBB  H30  H  HCH3  0   0.251   -9.4140   1.9997   1.5361
 LBB  H31  H  HCH3  0   0.246   -7.6687   1.8446   1.3536
 LBB  H32  H  HCR6  0   0.259  -10.8120   0.1189   1.3676
 LBB  H33  H  HCR6  0   0.264  -11.1295  -2.2917   1.0303
 LBB  H34  H  HCR6  0   0.265   -9.2860  -3.6710   0.0996
 LBB  H35  H  HCR6  0   0.277   -7.1484  -2.5868  -0.5142
 LBB  C18  C  C     0   0.556    2.2317  -0.7626  -0.8590

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
 LBB  C27  C26  single    1.526  0.020  1.526
 LBB  C27  C22  single    1.530  0.020  1.530
 LBB  C26  C25  single    1.525  0.020  1.525
 LBB  C21  C22  single    1.528  0.020  1.528
 LBB  C21  C20  single    1.525  0.020  1.525
 LBB  C25  C24  single    1.525  0.020  1.525
 LBB  C22  C23  single    1.529  0.020  1.529
 LBB  O1   C28  double    1.220  0.020  1.220
 LBB  C20  C19  single    1.531  0.020  1.531
 LBB  C23  C24  single    1.526  0.020  1.526
 LBB  C28  C19  single    1.531  0.020  1.531
 LBB  C28  N4   single    1.339  0.020  1.339
 LBB  C19  N3   single    1.439  0.020  1.439
 LBB  N3   C18  single    1.347  0.020  1.347
 LBB  C18  O2   double    1.223  0.020  1.223
 LBB  C18  C4   single    1.493  0.020  1.493
 LBB  C3   C2   aromatic  1.385  0.020  1.385
 LBB  C3   C4   aromatic  1.392  0.020  1.392
 LBB  C2   C1   aromatic  1.391  0.020  1.391
 LBB  C4   C5   aromatic  1.390  0.020  1.390
 LBB  C1   C6   aromatic  1.401  0.020  1.401
 LBB  C1   C    single    1.499  0.020  1.499
 LBB  C5   C6   aromatic  1.388  0.020  1.388
 LBB  C6   N    single    1.405  0.020  1.405
 LBB  N    C7   single    1.360  0.020  1.360
 LBB  C7   O    double    1.220  0.020  1.220
 LBB  C7   C8   single    1.467  0.020  1.467
 LBB  C9   C8   aromatic  1.412  0.020  1.412
 LBB  C9   N1   aromatic  1.313  0.020  1.313
 LBB  C8   C10  aromatic  1.379  0.020  1.379
 LBB  N1   N2   aromatic  1.339  0.020  1.339
 LBB  C10  N2   aromatic  1.340  0.020  1.340
 LBB  N2   C11  single    1.419  0.020  1.419
 LBB  C17  C16  single    1.499  0.020  1.499
 LBB  C11  C16  aromatic  1.396  0.020  1.396
 LBB  C11  C12  aromatic  1.388  0.020  1.388
 LBB  C16  C15  aromatic  1.393  0.020  1.393
 LBB  C12  C13  aromatic  1.386  0.020  1.386
 LBB  C15  C14  aromatic  1.388  0.020  1.388
 LBB  C13  C14  aromatic  1.387  0.020  1.387
 LBB  C2   H1   single    0.930  0.020  1.080
 LBB  N3   H2   single    0.890  0.020  1.040
 LBB  N4   H3   single    0.860  0.020  1.020
 LBB  N4   H4   single    0.860  0.020  1.020
 LBB  C5   H5   single    0.930  0.020  1.080
 LBB  C19  H6   single    0.970  0.020  1.090
 LBB  C20  H7   single    0.970  0.020  1.090
 LBB  C20  H8   single    0.970  0.020  1.090
 LBB  C21  H9   single    0.970  0.020  1.090
 LBB  C21  H10  single    0.970  0.020  1.090
 LBB  C22  H11  single    0.970  0.020  1.090
 LBB  C27  H12  single    0.970  0.020  1.090
 LBB  C27  H13  single    0.970  0.020  1.090
 LBB  C26  H14  single    0.970  0.020  1.090
 LBB  C26  H15  single    0.970  0.020  1.090
 LBB  C25  H16  single    0.970  0.020  1.090
 LBB  C25  H17  single    0.970  0.020  1.090
 LBB  C24  H18  single    0.970  0.020  1.090
 LBB  C24  H19  single    0.970  0.020  1.090
 LBB  C23  H20  single    0.970  0.020  1.090
 LBB  C23  H21  single    0.970  0.020  1.090
 LBB  C3   H22  single    0.930  0.020  1.080
 LBB  C    H23  single    0.970  0.020  1.090
 LBB  C    H24  single    0.970  0.020  1.090
 LBB  C    H25  single    0.970  0.020  1.090
 LBB  N    H26  single    0.860  0.020  1.020
 LBB  C10  H27  single    0.930  0.020  1.080
 LBB  C9   H28  single    0.930  0.020  1.080
 LBB  C17  H29  single    0.970  0.020  1.090
 LBB  C17  H30  single    0.970  0.020  1.090
 LBB  C17  H31  single    0.970  0.020  1.090
 LBB  C15  H32  single    0.930  0.020  1.080
 LBB  C14  H33  single    0.930  0.020  1.080
 LBB  C13  H34  single    0.930  0.020  1.080
 LBB  C12  H35  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
 LBB  C9   N1   N2   105.36  3.000
 LBB  H1   C2   C1   119.03  3.000
 LBB  H1   C2   C3   119.34  3.000
 LBB  C1   C2   C3   121.62  3.000
 LBB  H2   N3   C19  117.02  3.000
 LBB  H2   N3   C18  118.70  3.000
 LBB  C19  N3   C18  121.07  3.000
 LBB  C3   C4   C18  122.97  3.000
 LBB  C3   C4   C5   119.26  3.000
 LBB  C18  C4   C5   117.75  3.000
 LBB  H4   N4   H3   117.29  3.000
 LBB  H4   N4   C28  120.75  3.000
 LBB  H3   N4   C28  121.95  3.000
 LBB  H5   C5   C6   120.05  3.000
 LBB  H5   C5   C4   119.37  3.000
 LBB  C6   C5   C4   120.57  3.000
 LBB  N    C6   C1   118.67  3.000
 LBB  N    C6   C5   120.75  3.000
 LBB  C1   C6   C5   120.57  3.000
 LBB  H6   C19  C20  108.48  3.000
 LBB  H6   C19  C28  109.03  3.000
 LBB  C20  C19  C28  109.97  3.000
 LBB  H6   C19  N3   108.74  3.000
 LBB  C28  C19  N3   110.63  3.000
 LBB  C20  C19  N3   109.94  3.000
 LBB  O1   C28  C19  121.77  3.000
 LBB  C19  C28  N4   114.35  3.000
 LBB  O1   C28  N4   123.83  3.000
 LBB  H8   C20  H7   106.20  3.000
 LBB  H8   C20  C21  108.86  3.000
 LBB  H7   C20  C21  111.44  3.000
 LBB  H8   C20  C19  108.48  3.000
 LBB  H7   C20  C19  109.00  3.000
 LBB  C21  C20  C19  112.62  3.000
 LBB  H10  C21  H9   106.02  3.000
 LBB  H10  C21  C22  108.91  3.000
 LBB  H9   C21  C22  109.09  3.000
 LBB  H10  C21  C20  110.53  3.000
 LBB  H9   C21  C20  108.00  3.000
 LBB  C22  C21  C20  113.98  3.000
 LBB  H11  C22  C23  107.70  3.000
 LBB  H11  C22  C27  108.25  3.000
 LBB  C23  C22  C27  109.80  3.000
 LBB  H11  C22  C21  108.18  3.000
 LBB  C23  C22  C21  110.58  3.000
 LBB  C27  C22  C21  112.18  3.000
 LBB  H13  C27  H12  106.44  3.000
 LBB  H13  C27  C26  109.71  3.000
 LBB  H12  C27  C26  109.24  3.000
 LBB  H13  C27  C22  110.65  3.000
 LBB  H12  C27  C22  108.36  3.000
 LBB  C26  C27  C22  112.26  3.000
 LBB  H15  C26  H14  106.43  3.000
 LBB  H15  C26  C25  109.24  3.000
 LBB  H14  C26  C25  110.41  3.000
 LBB  H15  C26  C27  109.36  3.000
 LBB  H14  C26  C27  109.94  3.000
 LBB  C25  C26  C27  111.33  3.000
 LBB  H17  C25  H16  106.49  3.000
 LBB  H17  C25  C24  110.46  3.000
 LBB  H16  C25  C24  109.39  3.000
 LBB  H17  C25  C26  110.36  3.000
 LBB  H16  C25  C26  109.25  3.000
 LBB  C24  C25  C26  110.78  3.000
 LBB  H19  C24  H18  106.46  3.000
 LBB  H19  C24  C23  109.21  3.000
 LBB  H18  C24  C23  110.16  3.000
 LBB  H19  C24  C25  109.12  3.000
 LBB  H18  C24  C25  110.44  3.000
 LBB  C23  C24  C25  111.31  3.000
 LBB  H21  C23  H20  106.46  3.000
 LBB  H21  C23  C24  109.39  3.000
 LBB  H20  C23  C24  110.08  3.000
 LBB  H21  C23  C22  108.82  3.000
 LBB  H20  C23  C22  109.76  3.000
 LBB  C24  C23  C22  112.15  3.000
 LBB  H22  C3   C4   121.34  3.000
 LBB  H22  C3   C2   118.76  3.000
 LBB  C4   C3   C2   119.88  3.000
 LBB  C    C1   C6   121.02  3.000
 LBB  C    C1   C2   120.91  3.000
 LBB  C6   C1   C2   118.06  3.000
 LBB  H25  C    H24  107.94  3.000
 LBB  H25  C    H23  107.19  3.000
 LBB  H24  C    H23  107.24  3.000
 LBB  H25  C    C1   110.94  3.000
 LBB  H24  C    C1   111.50  3.000
 LBB  H23  C    C1   111.81  3.000
 LBB  H26  N    C7   117.97  3.000
 LBB  H26  N    C6   116.42  3.000
 LBB  C7   N    C6   125.08  3.000
 LBB  C8   C7   O    121.61  3.000
 LBB  C8   C7   N    115.19  3.000
 LBB  O    C7   N    123.20  3.000
 LBB  C9   C8   C10  104.08  3.000
 LBB  C10  C8   C7   124.20  3.000
 LBB  C9   C8   C7   131.72  3.000
 LBB  H27  C10  N2   122.04  3.000
 LBB  H27  C10  C8   131.27  3.000
 LBB  N2   C10  C8   106.67  3.000
 LBB  C11  N2   C10  126.59  3.000
 LBB  C11  N2   N1   120.83  3.000
 LBB  C10  N2   N1   112.55  3.000
 LBB  H28  C9   C8   129.15  3.000
 LBB  H28  C9   N1   119.51  3.000
 LBB  C8   C9   N1   111.34  3.000
 LBB  C12  C11  C16  121.89  3.000
 LBB  C12  C11  N2   118.06  3.000
 LBB  C16  C11  N2   120.04  3.000
 LBB  C15  C16  C17  120.54  3.000
 LBB  C15  C16  C11  116.98  3.000
 LBB  C17  C16  C11  122.47  3.000
 LBB  H31  C17  H30  107.88  3.000
 LBB  H31  C17  H29  107.04  3.000
 LBB  H30  C17  H29  107.86  3.000
 LBB  H31  C17  C16  111.78  3.000
 LBB  H30  C17  C16  110.40  3.000
 LBB  H29  C17  C16  111.69  3.000
 LBB  H32  C15  C14  119.36  3.000
 LBB  H32  C15  C16  118.86  3.000
 LBB  C14  C15  C16  121.78  3.000
 LBB  H33  C14  C13  120.23  3.000
 LBB  H33  C14  C15  119.69  3.000
 LBB  C13  C14  C15  120.08  3.000
 LBB  H34  C13  C12  119.95  3.000
 LBB  H34  C13  C14  120.67  3.000
 LBB  C12  C13  C14  119.38  3.000
 LBB  H35  C12  C13  120.41  3.000
 LBB  H35  C12  C11  119.70  3.000
 LBB  C13  C12  C11  119.88  3.000
 LBB  C4   C18  N3   116.32  3.000
 LBB  C4   C18  O2   121.65  3.000
 LBB  N3   C18  O2   122.03  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
 LBB  CONST_01  C10  C8   C9   N1      0.00   0.0  0
 LBB  CONST_02  C8   C10  N2   N1      0.00   0.0  0
 LBB  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 LBB  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 LBB  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 LBB  CONST_08  C1   C6   C5   C4      0.00   0.0  0
 LBB  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 LBB  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 LBB  CONST_11  N2   N1   C9   C8      0.00   0.0  0
 LBB  CONST_12  C11  N2   C10  C8    180.00   0.0  0
 LBB  CONST_13  C9   N1   N2   C10     0.00   0.0  0
 LBB  CONST_16  C9   C8   C10  N2      0.00   0.0  0
 LBB  CONST_17  C15  C16  C11  N2    180.00   0.0  0
 LBB  CONST_18  C13  C12  C11  N2    180.00   0.0  0
 LBB  CONST_19  C11  N2   N1   C9    180.00   0.0  0
 LBB  CONST_20  C14  C15  C16  C11     0.00   0.0  0
 LBB  CONST_21  C14  C13  C12  C11     0.00   0.0  0
 LBB  CONST_22  C13  C12  C11  C16     0.00   0.0  0
 LBB  CONST_23  C13  C14  C15  C16     0.00   0.0  0
 LBB  CONST_24  C12  C11  C16  C15     0.00   0.0  0
 LBB  CONST_25  C12  C13  C14  C15     0.00   0.0  0
 LBB  CONST_26  C7   C8   C9   N1    180.00   0.0  0
 LBB  CONST_27  C18  C4   C3   C2    180.00   0.0  0
 LBB  CONST_28  N    C6   C1   C2    180.00   0.0  0
 LBB  CONST_29  N    C6   C5   C4    180.00   0.0  0
 LBB  CONST_30  C    C1   C6   C5    180.00   0.0  0
 LBB  CONST_31  C18  C4   C5   C6    180.00   0.0  0
 LBB  CONST_32  C    C1   C2   C3    180.00   0.0  0
 LBB  CONST_33  N2   C10  C8   C7    180.00   0.0  0
 LBB  CONST_34  C17  C16  C11  N2      0.00   0.0  0
 LBB  CONST_35  C12  C11  C16  C17   180.00   0.0  0
 LBB  CONST_36  C14  C15  C16  C17   180.00   0.0  0
 LBB  CONST_37  H27  C10  N2   N1    180.00   0.0  0
 LBB  CONST_38  H1   C2   C3   C4    180.00   0.0  0
 LBB  CONST_39  H22  C3   C4   C5    180.00   0.0  0
 LBB  CONST_40  H5   C5   C4   C3    180.00   0.0  0
 LBB  CONST_41  H28  C9   C8   C10   180.00   0.0  0
 LBB  CONST_42  H35  C12  C11  N2      0.00   0.0  0
 LBB  CONST_43  H32  C15  C16  C11   180.00   0.0  0
 LBB  CONST_44  H34  C13  C12  C11   180.00   0.0  0
 LBB  CONST_45  H33  C14  C15  C16   180.00   0.0  0
 LBB  CONST_46  C8   C7   N    C6    180.00   0.0  0
 LBB  CONST_50  C19  N3   C18  C4    180.00   0.0  0
 LBB  CONST_51  O    C7   N    C6      0.00   0.0  0
 LBB  CONST_53  C19  N3   C18  O2      0.00   0.0  0
 LBB  CONST_54  H3   N4   C28  C19     0.00   0.0  0
 LBB  CONST_55  H4   N4   C28  C19   180.00   0.0  0
 LBB  Var_01    C25  C26  C27  C22    55.67  30.0  1
 LBB  Var_02    C25  C24  C23  C22   -56.01  30.0  1
 LBB  Var_03    C24  C25  C26  C27   -55.16  30.0  1
 LBB  Var_04    C23  C24  C25  C26    55.35  30.0  1
 LBB  Var_05    C3   C4   C18  O2   -157.22  30.0  2
 LBB  Var_06    C9   C8   C7   N       6.03  30.0  2
 LBB  Var_07    H23  C    C1   C2    111.96  30.0  2
 LBB  Var_08    H29  C17  C16  C11    75.46  30.0  2
 LBB  Var_09    C22  C21  C20  C19  -179.74  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
 LBB  chir_01  C19  C20  C28  N3   negativ
 LBB  chir_02  C22  C23  C21  C27  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
 LBB  plan-1  N1   0.020
 LBB  plan-1  C7   0.020
 LBB  plan-1  C8   0.020
 LBB  plan-1  C10  0.020
 LBB  plan-1  N2   0.020
 LBB  plan-1  C9   0.020
 LBB  plan-1  C11  0.020
 LBB  plan-1  H27  0.020
 LBB  plan-1  H28  0.020
 LBB  plan-2  C2   0.020
 LBB  plan-2  C4   0.020
 LBB  plan-2  C5   0.020
 LBB  plan-2  C6   0.020
 LBB  plan-2  C3   0.020
 LBB  plan-2  C1   0.020
 LBB  plan-2  C    0.020
 LBB  plan-2  N    0.020
 LBB  plan-2  H1   0.020
 LBB  plan-2  H5   0.020
 LBB  plan-2  H22  0.020
 LBB  plan-2  C18  0.020
 LBB  plan-3  N2   0.020
 LBB  plan-3  C11  0.020
 LBB  plan-3  C16  0.020
 LBB  plan-3  C17  0.020
 LBB  plan-3  C15  0.020
 LBB  plan-3  C14  0.020
 LBB  plan-3  C13  0.020
 LBB  plan-3  C12  0.020
 LBB  plan-3  H32  0.020
 LBB  plan-3  H33  0.020
 LBB  plan-3  H34  0.020
 LBB  plan-3  H35  0.020
 LBB  plan-4  C6   0.020
 LBB  plan-4  N    0.020
 LBB  plan-4  C7   0.020
 LBB  plan-4  O    0.020
 LBB  plan-4  C8   0.020
 LBB  plan-4  H26  0.020
 LBB  plan-5  O2   0.020
 LBB  plan-5  N3   0.020
 LBB  plan-5  C4   0.020
 LBB  plan-5  C19  0.020
 LBB  plan-5  H2   0.020
 LBB  plan-5  C18  0.020
 LBB  plan-6  N4   0.020
 LBB  plan-6  C19  0.020
 LBB  plan-6  C28  0.020
 LBB  plan-6  O1   0.020
 LBB  plan-6  H3   0.020
 LBB  plan-6  H4   0.020

