# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 19:43:16 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-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)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
 LB8  LB8  ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide  ligand  72  40  .  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_LB8
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
 LB8  N1   N  N     0  -0.246   -5.9153   0.7748  -1.5221
 LB8  C2   C  CR16  0  -0.293    1.5770   2.8105  -0.6115
 LB8  O2   O  O     0  -0.483    2.2941  -1.6940  -1.9218
 LB8  N3   N  NH1   0  -0.650    3.9090  -0.7456  -0.6763
 LB8  C4   C  CR6   0  -0.054    1.8518   0.4587  -1.0177
 LB8  N4   N  NH2   0  -0.800    4.5766  -4.2673  -0.6008
 LB8  C5   C  CR16  0  -0.303    0.4702   0.3252  -1.0937
 LB8  C6   C  CR6   0   0.334   -0.3537   1.4234  -0.8893
 LB8  C19  C  CH1   0  -0.187    4.7986  -1.8712  -0.7935
 LB8  C28  C  C     0   0.520    4.2272  -3.0908  -0.0667
 LB8  O1   O  O     0  -0.486    3.5595  -2.9747   0.9479
 LB8  C20  C  CH2   0  -0.469    6.1631  -1.5160  -0.1988
 LB8  C21  C  CH2   0  -0.404    6.8663  -0.3958  -0.9588
 LB8  C22  C  CH1   0  -0.226    8.2563  -0.0567  -0.4239
 LB8  C27  C  CH2   0  -0.424    8.2169   0.5097   0.9966
 LB8  C26  C  CH2   0  -0.427    9.6052   0.8960   1.4985
 LB8  C25  C  CH2   0  -0.429   10.2953   1.8715   0.5514
 LB8  C24  C  CH2   0  -0.432   10.3526   1.3052  -0.8633
 LB8  C23  C  CH2   0  -0.413    8.9624   0.9246  -1.3612
 LB8  C3   C  CR16  0  -0.287    2.4049   1.7133  -0.7806
 LB8  C1   C  CR6   0   0.066    0.1924   2.6909  -0.6469
 LB8  C    C  CH3   0  -0.753   -0.6870   3.8858  -0.4358
 LB8  N    N  NH1   0  -0.759   -1.7528   1.2964  -0.9415
 LB8  C7   C  C     0   0.490   -2.4712   0.3205  -0.3284
 LB8  O    O  O     0  -0.446   -1.9791  -0.5882   0.3117
 LB8  C8   C  CR5   0  -0.325   -3.9304   0.4439  -0.5258
 LB8  C16  C  CR5   0   0.184   -4.9360   0.0656   0.3412
 LB8  C17  C  CT    0   1.087   -4.8309  -0.3977   1.7584
 LB8  F2   F  F     0  -0.307   -4.6755  -1.7219   1.8407
 LB8  F1   F  F     0  -0.294   -3.7925   0.1720   2.3646
 LB8  F    F  F     0  -0.300   -5.9183  -0.0818   2.4649
 LB8  N2   N  NR5   0  -0.452   -6.1031   0.2803  -0.3027
 LB8  C9   C  CR15  0  -0.039   -4.6146   0.8856  -1.6710
 LB8  C10  C  CR6   0   0.301   -7.4339   0.0191   0.1292
 LB8  C15  C  CR16  0  -0.264   -7.8229  -1.2820   0.4070
 LB8  C14  C  CR16  0  -0.257   -9.1277  -1.5226   0.8116
 LB8  C13  C  CR16  0  -0.240  -10.0292  -0.4725   0.9229
 LB8  C12  C  CR16  0  -0.258   -9.6283   0.8242   0.6273
 LB8  C11  C  CR16  0  -0.256   -8.3242   1.0771   0.2296
 LB8  H1   H  HCR6  0   0.262    2.0154   3.7849  -0.4365
 LB8  H2   H  HNH1  0   0.405    4.0999  -0.0738   0.0503
 LB8  H3   H  HNH2  0   0.408    5.0963  -4.3282  -1.4594
 LB8  H4   H  HNH2  0   0.403    4.3224  -5.1323  -0.1523
 LB8  H5   H  HCR6  0   0.270    0.0423  -0.6407  -1.3200
 LB8  H6   H  HCH1  0   0.271    4.9286  -2.1086  -1.8537
 LB8  H7   H  HCH2  0   0.244    6.0257  -1.2540   0.8543
 LB8  H8   H  HCH2  0   0.252    6.7903  -2.4109  -0.2147
 LB8  H9   H  HCH2  0   0.227    6.9554  -0.6928  -2.0093
 LB8  H10  H  HCH2  0   0.214    6.2541   0.5125  -0.9506
 LB8  H11  H  HCH1  0   0.206    8.8480  -0.9830  -0.4019
 LB8  H12  H  HCH2  0   0.204    7.5643   1.3916   1.0069
 LB8  H13  H  HCH2  0   0.229    7.7698  -0.2119   1.6852
 LB8  H14  H  HCH2  0   0.224    9.5340   1.3238   2.5017
 LB8  H15  H  HCH2  0   0.207   10.2170  -0.0082   1.5893
 LB8  H16  H  HCH2  0   0.206    9.7445   2.8186   0.5380
 LB8  H17  H  HCH2  0   0.224   11.3013   2.1022   0.9112
 LB8  H18  H  HCH2  0   0.224   10.8108   2.0270  -1.5442
 LB8  H19  H  HCH2  0   0.207   10.9965   0.4190  -0.8715
 LB8  H20  H  HCH2  0   0.223    9.0249   0.4944  -2.3652
 LB8  H21  H  HCH2  0   0.203    8.3511   1.8312  -1.4506
 LB8  H22  H  HCR6  0   0.257    3.4773   1.8573  -0.7559
 LB8  H23  H  HCH3  0   0.257   -1.2153   4.1657  -1.3511
 LB8  H24  H  HCH3  0   0.256   -1.4427   3.6994   0.3290
 LB8  H25  H  HCH3  0   0.265   -0.1016   4.7489  -0.1250
 LB8  H26  H  HNH1  0   0.421   -2.2641   2.0809  -1.3165
 LB8  H27  H  HCR5  0   0.292   -4.2006   1.2507  -2.5987
 LB8  H28  H  HCR6  0   0.281   -7.1232  -2.1004   0.2973
 LB8  H29  H  HCR6  0   0.271   -9.4404  -2.5342   1.0319
 LB8  H30  H  HCR6  0   0.269  -11.0466  -0.6659   1.2358
 LB8  H31  H  HCR6  0   0.270  -10.3292   1.6434   0.7126
 LB8  H32  H  HCR6  0   0.279   -7.9988   2.0845   0.0070
 LB8  C18  C  C     0   0.549    2.6894  -0.7553  -1.2450

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
 LB8  C27  C26  single    1.526  0.020  1.526
 LB8  C27  C22  single    1.530  0.020  1.530
 LB8  C21  C22  single    1.527  0.020  1.527
 LB8  C21  C20  single    1.525  0.020  1.525
 LB8  C26  C25  single    1.525  0.020  1.525
 LB8  C25  C24  single    1.525  0.020  1.525
 LB8  C22  C23  single    1.530  0.020  1.530
 LB8  C20  C19  single    1.530  0.020  1.530
 LB8  C23  C24  single    1.525  0.020  1.525
 LB8  O1   C28  double    1.220  0.020  1.220
 LB8  C28  C19  single    1.530  0.020  1.530
 LB8  C28  N4   single    1.338  0.020  1.338
 LB8  C19  N3   single    1.439  0.020  1.439
 LB8  N3   C18  single    1.346  0.020  1.346
 LB8  C18  O2   double    1.223  0.020  1.223
 LB8  C18  C4   single    1.492  0.020  1.492
 LB8  C3   C4   aromatic  1.391  0.020  1.391
 LB8  C3   C2   aromatic  1.385  0.020  1.385
 LB8  C4   C5   aromatic  1.390  0.020  1.390
 LB8  C2   C1   aromatic  1.390  0.020  1.390
 LB8  C5   C6   aromatic  1.388  0.020  1.388
 LB8  C1   C6   aromatic  1.401  0.020  1.401
 LB8  C1   C    single    1.499  0.020  1.499
 LB8  C6   N    single    1.406  0.020  1.406
 LB8  N    C7   single    1.358  0.020  1.358
 LB8  C7   O    double    1.216  0.020  1.216
 LB8  C7   C8   single    1.478  0.020  1.478
 LB8  C9   C8   aromatic  1.405  0.020  1.405
 LB8  C9   N1   aromatic  1.314  0.020  1.314
 LB8  C8   C16  aromatic  1.381  0.020  1.381
 LB8  N1   N2   aromatic  1.329  0.020  1.329
 LB8  C16  N2   aromatic  1.350  0.020  1.350
 LB8  C16  C17  single    1.495  0.020  1.495
 LB8  F1   C17  single    1.331  0.020  1.331
 LB8  F    C17  single    1.335  0.020  1.335
 LB8  N2   C10  single    1.423  0.020  1.423
 LB8  C17  F2   single    1.336  0.020  1.336
 LB8  C10  C11  aromatic  1.386  0.020  1.386
 LB8  C10  C15  aromatic  1.386  0.020  1.386
 LB8  C11  C12  aromatic  1.387  0.020  1.387
 LB8  C15  C14  aromatic  1.387  0.020  1.387
 LB8  C12  C13  aromatic  1.389  0.020  1.389
 LB8  C14  C13  aromatic  1.388  0.020  1.388
 LB8  C2   H1   single    0.930  0.020  1.080
 LB8  N3   H2   single    0.860  0.020  1.020
 LB8  N4   H3   single    0.860  0.020  1.020
 LB8  N4   H4   single    0.860  0.020  1.020
 LB8  C5   H5   single    0.930  0.020  1.080
 LB8  C19  H6   single    0.970  0.020  1.090
 LB8  C20  H7   single    0.970  0.020  1.090
 LB8  C20  H8   single    0.970  0.020  1.090
 LB8  C21  H9   single    0.970  0.020  1.090
 LB8  C21  H10  single    0.970  0.020  1.090
 LB8  C22  H11  single    0.970  0.020  1.090
 LB8  C27  H12  single    0.970  0.020  1.090
 LB8  C27  H13  single    0.970  0.020  1.090
 LB8  C26  H14  single    0.970  0.020  1.090
 LB8  C26  H15  single    0.970  0.020  1.090
 LB8  C25  H16  single    0.970  0.020  1.090
 LB8  C25  H17  single    0.970  0.020  1.090
 LB8  C24  H18  single    0.970  0.020  1.090
 LB8  C24  H19  single    0.970  0.020  1.090
 LB8  C23  H20  single    0.970  0.020  1.090
 LB8  C23  H21  single    0.970  0.020  1.090
 LB8  C3   H22  single    0.930  0.020  1.080
 LB8  C    H23  single    0.970  0.020  1.090
 LB8  C    H24  single    0.970  0.020  1.090
 LB8  C    H25  single    0.970  0.020  1.090
 LB8  N    H26  single    0.860  0.020  1.020
 LB8  C9   H27  single    0.930  0.020  1.080
 LB8  C15  H28  single    0.930  0.020  1.080
 LB8  C14  H29  single    0.930  0.020  1.080
 LB8  C13  H30  single    0.930  0.020  1.080
 LB8  C12  H31  single    0.930  0.020  1.080
 LB8  C11  H32  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
 LB8  C9   N1   N2   105.98  3.000
 LB8  H1   C2   C1   119.00  3.000
 LB8  H1   C2   C3   119.39  3.000
 LB8  C1   C2   C3   121.61  3.000
 LB8  H2   N3   C19  117.57  3.000
 LB8  H2   N3   C18  118.76  3.000
 LB8  C19  N3   C18  121.33  3.000
 LB8  C3   C4   C18  122.44  3.000
 LB8  C3   C4   C5   119.40  3.000
 LB8  C18  C4   C5   118.12  3.000
 LB8  H4   N4   H3   117.31  3.000
 LB8  H4   N4   C28  120.75  3.000
 LB8  H3   N4   C28  121.94  3.000
 LB8  H5   C5   C6   120.20  3.000
 LB8  H5   C5   C4   119.41  3.000
 LB8  C6   C5   C4   120.39  3.000
 LB8  N    C6   C1   118.42  3.000
 LB8  N    C6   C5   120.92  3.000
 LB8  C1   C6   C5   120.65  3.000
 LB8  H6   C19  C20  108.72  3.000
 LB8  H6   C19  C28  109.37  3.000
 LB8  C20  C19  C28  109.47  3.000
 LB8  H6   C19  N3   108.78  3.000
 LB8  C28  C19  N3   110.72  3.000
 LB8  C20  C19  N3   109.75  3.000
 LB8  O1   C28  C19  121.56  3.000
 LB8  C19  C28  N4   114.42  3.000
 LB8  O1   C28  N4   123.95  3.000
 LB8  H8   C20  H7   106.38  3.000
 LB8  H8   C20  C21  109.24  3.000
 LB8  H7   C20  C21  111.20  3.000
 LB8  H8   C20  C19  108.42  3.000
 LB8  H7   C20  C19  108.53  3.000
 LB8  C21  C20  C19  112.83  3.000
 LB8  H10  C21  H9   106.11  3.000
 LB8  H10  C21  C22  108.77  3.000
 LB8  H9   C21  C22  108.78  3.000
 LB8  H10  C21  C20  110.34  3.000
 LB8  H9   C21  C20  108.44  3.000
 LB8  C22  C21  C20  114.08  3.000
 LB8  H11  C22  C23  107.72  3.000
 LB8  H11  C22  C27  107.89  3.000
 LB8  C23  C22  C27  110.08  3.000
 LB8  H11  C22  C21  108.04  3.000
 LB8  C23  C22  C21  110.36  3.000
 LB8  C27  C22  C21  112.58  3.000
 LB8  H13  C27  H12  106.35  3.000
 LB8  H13  C27  C26  109.40  3.000
 LB8  H12  C27  C26  109.54  3.000
 LB8  H13  C27  C22  110.55  3.000
 LB8  H12  C27  C22  108.77  3.000
 LB8  C26  C27  C22  112.06  3.000
 LB8  H15  C26  H14  106.46  3.000
 LB8  H15  C26  C25  109.07  3.000
 LB8  H14  C26  C25  110.44  3.000
 LB8  H15  C26  C27  109.05  3.000
 LB8  H14  C26  C27  109.98  3.000
 LB8  C25  C26  C27  111.68  3.000
 LB8  H17  C25  H16  106.51  3.000
 LB8  H17  C25  C24  110.44  3.000
 LB8  H16  C25  C24  109.18  3.000
 LB8  H17  C25  C26  110.31  3.000
 LB8  H16  C25  C26  109.45  3.000
 LB8  C24  C25  C26  110.84  3.000
 LB8  H19  C24  H18  106.45  3.000
 LB8  H19  C24  C23  109.36  3.000
 LB8  H18  C24  C23  110.09  3.000
 LB8  H19  C24  C25  109.24  3.000
 LB8  H18  C24  C25  110.40  3.000
 LB8  C23  C24  C25  111.19  3.000
 LB8  H21  C23  H20  106.38  3.000
 LB8  H21  C23  C24  109.17  3.000
 LB8  H20  C23  C24  110.23  3.000
 LB8  H21  C23  C22  108.83  3.000
 LB8  H20  C23  C22  109.66  3.000
 LB8  C24  C23  C22  112.38  3.000
 LB8  H22  C3   C4   121.18  3.000
 LB8  H22  C3   C2   118.95  3.000
 LB8  C4   C3   C2   119.84  3.000
 LB8  C    C1   C6   121.13  3.000
 LB8  C    C1   C2   120.82  3.000
 LB8  C6   C1   C2   118.05  3.000
 LB8  H25  C    H24  107.93  3.000
 LB8  H25  C    H23  107.22  3.000
 LB8  H24  C    H23  107.21  3.000
 LB8  H25  C    C1   110.91  3.000
 LB8  H24  C    C1   111.65  3.000
 LB8  H23  C    C1   111.70  3.000
 LB8  H26  N    C7   117.29  3.000
 LB8  H26  N    C6   116.62  3.000
 LB8  C7   N    C6   125.07  3.000
 LB8  C8   C7   O    122.18  3.000
 LB8  C8   C7   N    113.71  3.000
 LB8  O    C7   N    124.11  3.000
 LB8  C9   C8   C16  104.08  3.000
 LB8  C16  C8   C7   127.77  3.000
 LB8  C9   C8   C7   128.01  3.000
 LB8  N2   C16  C17  124.21  3.000
 LB8  C17  C16  C8   128.99  3.000
 LB8  N2   C16  C8   106.65  3.000
 LB8  F    C17  F1   107.06  3.000
 LB8  F    C17  F2   107.26  3.000
 LB8  F1   C17  F2   107.79  3.000
 LB8  F2   C17  C16  111.95  3.000
 LB8  F    C17  C16  111.79  3.000
 LB8  F1   C17  C16  110.74  3.000
 LB8  C10  N2   C16  129.37  3.000
 LB8  C10  N2   N1   118.60  3.000
 LB8  C16  N2   N1   112.00  3.000
 LB8  H27  C9   C8   128.32  3.000
 LB8  H27  C9   N1   120.37  3.000
 LB8  C8   C9   N1   111.29  3.000
 LB8  C11  C10  C15  121.44  3.000
 LB8  C15  C10  N2   119.70  3.000
 LB8  C11  C10  N2   118.84  3.000
 LB8  H28  C15  C14  120.43  3.000
 LB8  H28  C15  C10  120.54  3.000
 LB8  C14  C15  C10  119.03  3.000
 LB8  H29  C14  C13  120.22  3.000
 LB8  H29  C14  C15  119.58  3.000
 LB8  C13  C14  C15  120.19  3.000
 LB8  H30  C13  C12  119.99  3.000
 LB8  H30  C13  C14  119.91  3.000
 LB8  C12  C13  C14  120.10  3.000
 LB8  H31  C12  C11  119.60  3.000
 LB8  H31  C12  C13  120.21  3.000
 LB8  C11  C12  C13  120.18  3.000
 LB8  H32  C11  C12  120.78  3.000
 LB8  H32  C11  C10  120.17  3.000
 LB8  C12  C11  C10  119.05  3.000
 LB8  C4   C18  N3   116.00  3.000
 LB8  C4   C18  O2   121.83  3.000
 LB8  N3   C18  O2   122.16  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
 LB8  CONST_01  C16  C8   C9   N1      0.00   0.0  0
 LB8  CONST_02  C8   C16  N2   N1      0.00   0.0  0
 LB8  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 LB8  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 LB8  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 LB8  CONST_08  C1   C6   C5   C4      0.00   0.0  0
 LB8  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 LB8  CONST_10  C3   C2   C1   C6      0.00   0.0  0
 LB8  CONST_11  N2   N1   C9   C8      0.00   0.0  0
 LB8  CONST_12  C10  N2   C16  C8    180.00   0.0  0
 LB8  CONST_13  C9   N1   N2   C16     0.00   0.0  0
 LB8  CONST_16  C9   C8   C16  N2      0.00   0.0  0
 LB8  CONST_17  C12  C11  C10  N2    180.00   0.0  0
 LB8  CONST_18  C14  C15  C10  N2    180.00   0.0  0
 LB8  CONST_19  C10  N2   N1   C9    180.00   0.0  0
 LB8  CONST_20  C13  C12  C11  C10     0.00   0.0  0
 LB8  CONST_21  C13  C14  C15  C10     0.00   0.0  0
 LB8  CONST_22  C12  C11  C10  C15     0.00   0.0  0
 LB8  CONST_23  C12  C13  C14  C15     0.00   0.0  0
 LB8  CONST_24  C11  C10  C15  C14     0.00   0.0  0
 LB8  CONST_25  C11  C12  C13  C14     0.00   0.0  0
 LB8  CONST_26  C7   C8   C9   N1    180.00   0.0  0
 LB8  CONST_27  C17  C16  N2   N1    180.00   0.0  0
 LB8  CONST_28  C18  C4   C3   C2    180.00   0.0  0
 LB8  CONST_29  N    C6   C1   C2    180.00   0.0  0
 LB8  CONST_30  N    C6   C5   C4    180.00   0.0  0
 LB8  CONST_31  C    C1   C6   C5    180.00   0.0  0
 LB8  CONST_32  C18  C4   C5   C6    180.00   0.0  0
 LB8  CONST_33  C    C1   C2   C3    180.00   0.0  0
 LB8  CONST_34  N2   C16  C8   C7    180.00   0.0  0
 LB8  CONST_35  C9   C8   C16  C17   180.00   0.0  0
 LB8  CONST_36  C10  N2   C16  C17     0.00   0.0  0
 LB8  CONST_37  H1   C2   C3   C4    180.00   0.0  0
 LB8  CONST_38  H22  C3   C4   C5    180.00   0.0  0
 LB8  CONST_39  H5   C5   C4   C3    180.00   0.0  0
 LB8  CONST_40  H27  C9   C8   C16   180.00   0.0  0
 LB8  CONST_41  H32  C11  C10  N2      0.00   0.0  0
 LB8  CONST_42  H28  C15  C10  N2      0.00   0.0  0
 LB8  CONST_43  H31  C12  C11  C10   180.00   0.0  0
 LB8  CONST_44  H29  C14  C15  C10   180.00   0.0  0
 LB8  CONST_45  H30  C13  C14  C15   180.00   0.0  0
 LB8  CONST_46  C8   C7   N    C6    180.00   0.0  0
 LB8  CONST_50  C19  N3   C18  C4    180.00   0.0  0
 LB8  CONST_51  O    C7   N    C6      0.00   0.0  0
 LB8  CONST_53  C19  N3   C18  O2      0.00   0.0  0
 LB8  CONST_54  H3   N4   C28  C19     0.00   0.0  0
 LB8  CONST_55  H4   N4   C28  C19   180.00   0.0  0
 LB8  Var_01    C25  C26  C27  C22    55.29  30.0  1
 LB8  Var_02    C25  C24  C23  C22   -55.75  30.0  1
 LB8  Var_03    C24  C25  C26  C27   -55.14  30.0  1
 LB8  Var_04    C23  C24  C25  C26    55.15  30.0  1
 LB8  Var_05    C3   C4   C18  O2   -151.81  30.0  2
 LB8  Var_06    C9   C8   C7   N      35.96  30.0  2
 LB8  Var_07    F1   C17  C16  C8     31.09  30.0  2
 LB8  Var_08    H23  C    C1   C2    111.40  30.0  2
 LB8  Var_09    C22  C21  C20  C19  -177.64  30.0  1

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
 LB8  chir_01  C19  C20  C28  N3   negativ
 LB8  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
 LB8  plan-1  N1   0.020
 LB8  plan-1  C7   0.020
 LB8  plan-1  C8   0.020
 LB8  plan-1  C16  0.020
 LB8  plan-1  C17  0.020
 LB8  plan-1  N2   0.020
 LB8  plan-1  C9   0.020
 LB8  plan-1  C10  0.020
 LB8  plan-1  H27  0.020
 LB8  plan-2  C2   0.020
 LB8  plan-2  C4   0.020
 LB8  plan-2  C5   0.020
 LB8  plan-2  C6   0.020
 LB8  plan-2  C3   0.020
 LB8  plan-2  C1   0.020
 LB8  plan-2  C    0.020
 LB8  plan-2  N    0.020
 LB8  plan-2  H1   0.020
 LB8  plan-2  H5   0.020
 LB8  plan-2  H22  0.020
 LB8  plan-2  C18  0.020
 LB8  plan-3  N2   0.020
 LB8  plan-3  C10  0.020
 LB8  plan-3  C15  0.020
 LB8  plan-3  C14  0.020
 LB8  plan-3  C13  0.020
 LB8  plan-3  C12  0.020
 LB8  plan-3  C11  0.020
 LB8  plan-3  H28  0.020
 LB8  plan-3  H29  0.020
 LB8  plan-3  H30  0.020
 LB8  plan-3  H31  0.020
 LB8  plan-3  H32  0.020
 LB8  plan-4  C6   0.020
 LB8  plan-4  N    0.020
 LB8  plan-4  C7   0.020
 LB8  plan-4  O    0.020
 LB8  plan-4  C8   0.020
 LB8  plan-4  H26  0.020
 LB8  plan-5  O2   0.020
 LB8  plan-5  N3   0.020
 LB8  plan-5  C4   0.020
 LB8  plan-5  C19  0.020
 LB8  plan-5  H2   0.020
 LB8  plan-5  C18  0.020
 LB8  plan-6  N4   0.020
 LB8  plan-6  C19  0.020
 LB8  plan-6  C28  0.020
 LB8  plan-6  O1   0.020
 LB8  plan-6  H3   0.020
 LB8  plan-6  H4   0.020

