# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:01:11 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6
#
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
 JBJ  JBJ  (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide  ligand  65  39  .  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_JBJ
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
 JBJ  C02  C  C     0   0.576    3.9755   0.7270  -0.6190
 JBJ  C04  C  CR5   0   0.299    5.9759   2.0045  -0.1545
 JBJ  C06  C  CR15  0  -0.021    7.6831   3.3133   0.2274
 JBJ  C07  C  CR15  0  -0.513    6.7564   4.2746   0.0059
 JBJ  C09  C  CH1   0  -0.277    3.4686  -0.7000  -0.8326
 JBJ  C11  C  CR5   0   0.578    1.1182  -0.3579  -0.1874
 JBJ  C12  C  CR56  0  -0.042   -0.1743  -0.4198  -0.8988
 JBJ  C13  C  CR16  0  -0.376   -1.4477  -0.2060  -0.4046
 JBJ  C14  C  CR6   0   0.099   -2.5332  -0.3261  -1.2727
 JBJ  C15  C  CR6   0   0.061   -3.9103  -0.1155  -0.7919
 JBJ  C16  C  CR16  0  -0.300   -4.9858  -0.8417  -1.3094
 JBJ  C17  C  CR16  0  -0.323   -6.2751  -0.6590  -0.8507
 JBJ  C18  C  CR6   0   0.369   -6.5687   0.2738   0.1588
 JBJ  C20  C  CH2   0  -0.314   -8.0841   1.3231   1.7524
 JBJ  C21  C  CH2   0  -0.321   -9.4443   1.0707   2.3923
 JBJ  C23  C  CH2   0  -0.324  -10.2922   0.1941   0.3548
 JBJ  C24  C  CH2   0  -0.310   -8.9540   0.4351  -0.3287
 JBJ  C25  C  CR16  0  -0.348   -5.4904   1.0114   0.6686
 JBJ  C26  C  CR16  0  -0.300   -4.1996   0.8110   0.2065
 JBJ  C27  C  CR16  0  -0.306   -2.2847  -0.6557  -2.6148
 JBJ  C28  C  CR16  0  -0.304   -1.0028  -0.8727  -3.1000
 JBJ  C29  C  CR56  0   0.059    0.0597  -0.7511  -2.2218
 JBJ  C30  C  CH2   0  -0.275    1.5286  -0.9253  -2.4354
 JBJ  C32  C  CR6   0   0.005    3.8583  -1.6846   0.2516
 JBJ  C33  C  CR16  0  -0.420    4.0565  -1.3025   1.5735
 JBJ  C34  C  CR6   0   0.517    4.3914  -2.2493   2.5183
 JBJ  C36  C  CR16  0  -0.402    4.5287  -3.5831   2.1947
 JBJ  C37  C  CR16  0  -0.362    4.3189  -3.9733   0.8821
 JBJ  C38  C  CR6   0   0.347    3.9799  -3.0363  -0.0892
 JBJ  F35  F  F     0  -0.320    4.5821  -1.8582   3.7920
 JBJ  N03  N  NH1   0  -0.692    5.2927   0.8194  -0.3035
 JBJ  N05  N  N     0  -0.420    7.2359   2.0247   0.1362
 JBJ  N10  N  NR5   0  -0.512    2.0606  -0.7003  -1.1046
 JBJ  N19  N  NT    0  -0.513   -7.8629   0.4168   0.6400
 JBJ  N22  N  NH1   0  -0.576  -10.5537   1.0993   1.4583
 JBJ  O01  O  O     0  -0.425    3.2849   1.7076  -0.7913
 JBJ  O31  O  O     0  -0.467    1.3208  -0.0630   0.9757
 JBJ  O39  O  OH1   0  -0.625    3.7513  -3.3795  -1.3714
 JBJ  S08  S  S2    0   0.230    5.2301   3.5535  -0.3396
 JBJ  H1   H  HCR5  0   0.274    8.7209   3.4976   0.4647
 JBJ  H2   H  HCR5  0   0.304    6.8813   5.3453   0.0242
 JBJ  H3   H  HCH1  0   0.336    3.9595  -1.0204  -1.7583
 JBJ  H4   H  HCR6  0   0.257   -1.5951   0.0244   0.6436
 JBJ  H5   H  HCR6  0   0.251   -4.8160  -1.5942  -2.0700
 JBJ  H6   H  HCR6  0   0.263   -7.0558  -1.2805  -1.2677
 JBJ  H7   H  HCH2  0   0.212   -8.0153   2.3761   1.4355
 JBJ  H8   H  HCH2  0   0.250   -7.3162   1.1619   2.5104
 JBJ  H9   H  HCH2  0   0.224   -9.4305   0.0903   2.8788
 JBJ  H10  H  HCH2  0   0.243   -9.6083   1.8135   3.1749
 JBJ  H11  H  HCH2  0   0.243  -11.0898   0.2815  -0.3847
 JBJ  H12  H  HCH2  0   0.225  -10.3171  -0.8309   0.7373
 JBJ  H13  H  HCH2  0   0.253   -8.8050  -0.3362  -1.0808
 JBJ  H14  H  HCH2  0   0.215   -8.9793   1.4006  -0.8577
 JBJ  H15  H  HCR6  0   0.268   -5.6431   1.7688   1.4240
 JBJ  H16  H  HCR6  0   0.251   -3.4079   1.4242   0.6201
 JBJ  H17  H  HCR6  0   0.260   -3.1169  -0.7271  -3.3036
 JBJ  H18  H  HCR6  0   0.262   -0.8502  -1.1200  -4.1428
 JBJ  H19  H  HCH2  0   0.277    1.7814  -1.9244  -2.7984
 JBJ  H20  H  HCH2  0   0.277    1.9294  -0.1999  -3.1496
 JBJ  H21  H  HCR6  0   0.279    3.9432  -0.2708   1.8783
 JBJ  H22  H  HCR6  0   0.287    4.7914  -4.3128   2.9493
 JBJ  H23  H  HCR6  0   0.285    4.4203  -5.0186   0.6155
 JBJ  H24  H  HNH1  0   0.433    5.8446  -0.0188  -0.1768
 JBJ  H25  H  HNH1  0   0.342  -10.6579   2.0409   1.0957
 JBJ  H27  H  HOH1  0   0.482    3.8699  -4.3279  -1.4970

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
 JBJ  C07  C06  aromatic  1.353  0.020  1.353
 JBJ  C07  S08  aromatic  1.723  0.020  1.723
 JBJ  C06  N05  aromatic  1.367  0.020  1.367
 JBJ  S08  C04  aromatic  1.729  0.020  1.729
 JBJ  N05  C04  aromatic  1.293  0.020  1.293
 JBJ  C04  N03  single    1.376  0.020  1.376
 JBJ  N03  C02  single    1.358  0.020  1.358
 JBJ  O01  C02  double    1.212  0.020  1.212
 JBJ  C02  C09  single    1.529  0.020  1.529
 JBJ  F35  C34  single    1.346  0.020  1.346
 JBJ  C33  C34  aromatic  1.379  0.020  1.379
 JBJ  C33  C32  aromatic  1.390  0.020  1.390
 JBJ  C09  N10  single    1.434  0.020  1.434
 JBJ  C09  C32  single    1.515  0.020  1.515
 JBJ  O31  C11  double    1.217  0.020  1.217
 JBJ  N10  C11  single    1.359  0.020  1.359
 JBJ  N10  C30  single    1.451  0.020  1.451
 JBJ  C34  C36  aromatic  1.379  0.020  1.379
 JBJ  C11  C12  single    1.477  0.020  1.477
 JBJ  C32  C38  aromatic  1.399  0.020  1.399
 JBJ  C30  C29  single    1.495  0.020  1.495
 JBJ  C12  C29  aromatic  1.384  0.020  1.384
 JBJ  C12  C13  aromatic  1.383  0.020  1.383
 JBJ  C29  C28  aromatic  1.384  0.020  1.384
 JBJ  C13  C14  aromatic  1.395  0.020  1.395
 JBJ  C28  C27  aromatic  1.388  0.020  1.388
 JBJ  C14  C27  aromatic  1.404  0.020  1.404
 JBJ  C14  C15  single    1.474  0.020  1.474
 JBJ  C36  C37  aromatic  1.385  0.020  1.385
 JBJ  C38  C37  aromatic  1.391  0.020  1.391
 JBJ  C38  O39  single    1.347  0.020  1.347
 JBJ  C15  C16  aromatic  1.397  0.020  1.397
 JBJ  C15  C26  aromatic  1.393  0.020  1.393
 JBJ  C16  C17  aromatic  1.381  0.020  1.381
 JBJ  C26  C25  aromatic  1.386  0.020  1.386
 JBJ  C17  C18  aromatic  1.405  0.020  1.405
 JBJ  C25  C18  aromatic  1.402  0.020  1.402
 JBJ  C24  N19  single    1.459  0.020  1.459
 JBJ  C24  C23  single    1.522  0.020  1.522
 JBJ  C18  N19  single    1.388  0.020  1.388
 JBJ  C20  N19  single    1.452  0.020  1.452
 JBJ  C20  C21  single    1.524  0.020  1.524
 JBJ  N22  C23  single    1.451  0.020  1.451
 JBJ  N22  C21  single    1.451  0.020  1.451
 JBJ  C06  H1   single    0.930  0.020  1.080
 JBJ  C07  H2   single    0.930  0.020  1.080
 JBJ  C09  H3   single    0.970  0.020  1.090
 JBJ  C13  H4   single    0.930  0.020  1.080
 JBJ  C16  H5   single    0.930  0.020  1.080
 JBJ  C17  H6   single    0.930  0.020  1.080
 JBJ  C20  H7   single    0.970  0.020  1.090
 JBJ  C20  H8   single    0.970  0.020  1.090
 JBJ  C21  H9   single    0.970  0.020  1.090
 JBJ  C21  H10  single    0.970  0.020  1.090
 JBJ  C23  H11  single    0.970  0.020  1.090
 JBJ  C23  H12  single    0.970  0.020  1.090
 JBJ  C24  H13  single    0.970  0.020  1.090
 JBJ  C24  H14  single    0.970  0.020  1.090
 JBJ  C25  H15  single    0.930  0.020  1.080
 JBJ  C26  H16  single    0.930  0.020  1.080
 JBJ  C27  H17  single    0.930  0.020  1.080
 JBJ  C28  H18  single    0.930  0.020  1.080
 JBJ  C30  H19  single    0.970  0.020  1.090
 JBJ  C30  H20  single    0.970  0.020  1.090
 JBJ  C33  H21  single    0.930  0.020  1.080
 JBJ  C36  H22  single    0.930  0.020  1.080
 JBJ  C37  H23  single    0.930  0.020  1.080
 JBJ  N03  H24  single    0.860  0.020  1.020
 JBJ  N22  H25  single    0.890  0.020  1.040
 JBJ  O39  H27  single    0.850  0.020  0.980

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
 JBJ  O01  C02  N03  122.07  3.000
 JBJ  O01  C02  C09  123.12  3.000
 JBJ  N03  C02  C09  114.68  3.000
 JBJ  S08  C04  N05  115.48  3.000
 JBJ  N05  C04  N03  121.44  3.000
 JBJ  S08  C04  N03  123.08  3.000
 JBJ  H1   C06  N05  119.32  3.000
 JBJ  H1   C06  C07  124.92  3.000
 JBJ  N05  C06  C07  115.76  3.000
 JBJ  H2   C07  S08  121.44  3.000
 JBJ  H2   C07  C06  128.56  3.000
 JBJ  S08  C07  C06  110.00  3.000
 JBJ  H3   C09  N10  106.23  3.000
 JBJ  H3   C09  C32  107.41  3.000
 JBJ  N10  C09  C32  112.83  3.000
 JBJ  H3   C09  C02  104.02  3.000
 JBJ  C32  C09  C02  114.90  3.000
 JBJ  N10  C09  C02  110.61  3.000
 JBJ  O31  C11  N10  126.21  3.000
 JBJ  N10  C11  C12  105.74  3.000
 JBJ  O31  C11  C12  128.05  3.000
 JBJ  C29  C12  C13  122.31  3.000
 JBJ  C13  C12  C11  128.86  3.000
 JBJ  C29  C12  C11  108.82  3.000
 JBJ  H4   C13  C14  120.97  3.000
 JBJ  H4   C13  C12  120.27  3.000
 JBJ  C14  C13  C12  118.74  3.000
 JBJ  C27  C14  C15  120.72  3.000
 JBJ  C15  C14  C13  120.78  3.000
 JBJ  C27  C14  C13  118.50  3.000
 JBJ  C26  C15  C16  116.84  3.000
 JBJ  C26  C15  C14  121.54  3.000
 JBJ  C16  C15  C14  121.62  3.000
 JBJ  H5   C16  C17  118.14  3.000
 JBJ  H5   C16  C15  120.03  3.000
 JBJ  C17  C16  C15  121.81  3.000
 JBJ  H6   C17  C18  120.49  3.000
 JBJ  H6   C17  C16  118.04  3.000
 JBJ  C18  C17  C16  121.44  3.000
 JBJ  N19  C18  C25  122.46  3.000
 JBJ  N19  C18  C17  120.81  3.000
 JBJ  C25  C18  C17  116.71  3.000
 JBJ  H8   C20  H7   107.29  3.000
 JBJ  H8   C20  N19  109.45  3.000
 JBJ  H7   C20  N19  111.51  3.000
 JBJ  H8   C20  C21  108.18  3.000
 JBJ  H7   C20  C21  109.56  3.000
 JBJ  N19  C20  C21  110.74  3.000
 JBJ  H10  C21  H9   107.03  3.000
 JBJ  H10  C21  N22  109.47  3.000
 JBJ  H9   C21  N22  108.27  3.000
 JBJ  H10  C21  C20  108.81  3.000
 JBJ  H9   C21  C20  108.89  3.000
 JBJ  N22  C21  C20  114.14  3.000
 JBJ  H12  C23  H11  107.18  3.000
 JBJ  H12  C23  N22  108.32  3.000
 JBJ  H11  C23  N22  109.49  3.000
 JBJ  H12  C23  C24  108.98  3.000
 JBJ  H11  C23  C24  109.01  3.000
 JBJ  N22  C23  C24  113.65  3.000
 JBJ  H14  C24  H13  107.01  3.000
 JBJ  H14  C24  N19  110.31  3.000
 JBJ  H13  C24  N19  110.35  3.000
 JBJ  H14  C24  C23  109.54  3.000
 JBJ  H13  C24  C23  108.59  3.000
 JBJ  N19  C24  C23  110.94  3.000
 JBJ  H15  C25  C26  117.78  3.000
 JBJ  H15  C25  C18  120.94  3.000
 JBJ  C26  C25  C18  121.27  3.000
 JBJ  H16  C26  C25  118.13  3.000
 JBJ  H16  C26  C15  119.90  3.000
 JBJ  C25  C26  C15  121.93  3.000
 JBJ  H17  C27  C28  118.51  3.000
 JBJ  H17  C27  C14  119.17  3.000
 JBJ  C28  C27  C14  122.31  3.000
 JBJ  H18  C28  C29  121.54  3.000
 JBJ  H18  C28  C27  120.19  3.000
 JBJ  C29  C28  C27  118.27  3.000
 JBJ  C30  C29  C28  130.82  3.000
 JBJ  C28  C29  C12  119.87  3.000
 JBJ  C30  C29  C12  109.31  3.000
 JBJ  H20  C30  H19  107.74  3.000
 JBJ  H20  C30  N10  111.20  3.000
 JBJ  H19  C30  N10  111.21  3.000
 JBJ  H20  C30  C29  112.09  3.000
 JBJ  H19  C30  C29  112.42  3.000
 JBJ  N10  C30  C29  102.19  3.000
 JBJ  C38  C32  C33  118.99  3.000
 JBJ  C38  C32  C09  118.41  3.000
 JBJ  C33  C32  C09  122.57  3.000
 JBJ  H21  C33  C34  119.16  3.000
 JBJ  H21  C33  C32  121.01  3.000
 JBJ  C34  C33  C32  119.83  3.000
 JBJ  F35  C34  C36  119.27  3.000
 JBJ  C36  C34  C33  121.83  3.000
 JBJ  F35  C34  C33  118.90  3.000
 JBJ  H22  C36  C37  120.50  3.000
 JBJ  H22  C36  C34  120.84  3.000
 JBJ  C37  C36  C34  118.66  3.000
 JBJ  H23  C37  C38  120.05  3.000
 JBJ  H23  C37  C36  119.38  3.000
 JBJ  C38  C37  C36  120.57  3.000
 JBJ  O39  C38  C37  122.29  3.000
 JBJ  O39  C38  C32  117.60  3.000
 JBJ  C37  C38  C32  120.11  3.000
 JBJ  H24  N03  C04  115.42  3.000
 JBJ  H24  N03  C02  120.14  3.000
 JBJ  C04  N03  C02  124.44  3.000
 JBJ  C06  N05  C04  110.40  3.000
 JBJ  C30  N10  C11  113.82  3.000
 JBJ  C30  N10  C09  122.28  3.000
 JBJ  C11  N10  C09  123.56  3.000
 JBJ  C24  N19  C20  112.76  3.000
 JBJ  C20  N19  C18  118.16  3.000
 JBJ  C24  N19  C18  117.93  3.000
 JBJ  H25  N22  C23  109.01  3.000
 JBJ  H25  N22  C21  109.09  3.000
 JBJ  C23  N22  C21  109.85  3.000
 JBJ  H27  O39  C38  110.72  3.000
 JBJ  C07  S08  C04   88.36  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
 JBJ  CONST_01  C06  C07  S08  C04     0.00   0.0  0
 JBJ  CONST_02  C07  C06  N05  C04     0.00   0.0  0
 JBJ  CONST_03  S08  C04  N05  C06     0.00   0.0  0
 JBJ  CONST_04  N05  C04  S08  C07     0.00   0.0  0
 JBJ  CONST_05  C27  C28  C29  C12     0.00   0.0  0
 JBJ  CONST_06  C27  C14  C13  C12     0.00   0.0  0
 JBJ  CONST_07  C15  C14  C13  C12   180.00   0.0  0
 JBJ  CONST_08  C28  C29  C12  C13     0.00   0.0  0
 JBJ  CONST_09  C28  C27  C14  C13     0.00   0.0  0
 JBJ  CONST_12  C29  C12  C13  C14     0.00   0.0  0
 JBJ  CONST_13  C29  C28  C27  C14     0.00   0.0  0
 JBJ  CONST_14  C17  C16  C15  C14   180.00   0.0  0
 JBJ  CONST_15  C25  C26  C15  C14   180.00   0.0  0
 JBJ  CONST_16  C28  C27  C14  C15   180.00   0.0  0
 JBJ  CONST_17  C18  C17  C16  C15     0.00   0.0  0
 JBJ  CONST_18  C18  C25  C26  C15     0.00   0.0  0
 JBJ  CONST_20  C25  C26  C15  C16     0.00   0.0  0
 JBJ  CONST_21  C25  C18  C17  C16     0.00   0.0  0
 JBJ  CONST_22  C26  C15  C16  C17     0.00   0.0  0
 JBJ  CONST_23  C26  C25  C18  C17     0.00   0.0  0
 JBJ  CONST_25  C36  C34  C33  C32     0.00   0.0  0
 JBJ  CONST_26  C36  C37  C38  C32     0.00   0.0  0
 JBJ  CONST_27  C37  C36  C34  C33     0.00   0.0  0
 JBJ  CONST_28  C37  C38  C32  C33     0.00   0.0  0
 JBJ  CONST_29  C38  C32  C33  C34     0.00   0.0  0
 JBJ  CONST_30  C38  C37  C36  C34     0.00   0.0  0
 JBJ  CONST_31  S08  C07  C06  N05     0.00   0.0  0
 JBJ  CONST_32  N19  C18  C17  C16   180.00   0.0  0
 JBJ  CONST_33  N19  C18  C25  C26   180.00   0.0  0
 JBJ  CONST_34  C30  N10  C11  C12     0.00   0.0  0
 JBJ  CONST_35  N03  C04  N05  C06   180.00   0.0  0
 JBJ  CONST_36  N03  C04  S08  C07   180.00   0.0  0
 JBJ  CONST_37  C34  C33  C32  C09   180.00   0.0  0
 JBJ  CONST_38  C37  C38  C32  C09   180.00   0.0  0
 JBJ  CONST_39  F35  C34  C33  C32   180.00   0.0  0
 JBJ  CONST_40  O39  C38  C32  C33   180.00   0.0  0
 JBJ  CONST_41  O39  C38  C37  C36   180.00   0.0  0
 JBJ  CONST_42  F35  C34  C36  C37   180.00   0.0  0
 JBJ  CONST_43  C12  C11  N10  C09   180.00   0.0  0
 JBJ  CONST_44  O31  C11  N10  C30   180.00   0.0  0
 JBJ  CONST_45  H2   C07  S08  C04   180.00   0.0  0
 JBJ  CONST_46  H1   C06  N05  C04   180.00   0.0  0
 JBJ  CONST_47  H4   C13  C12  C11     0.00   0.0  0
 JBJ  CONST_48  H18  C28  C29  C12   180.00   0.0  0
 JBJ  CONST_49  H17  C27  C14  C13   180.00   0.0  0
 JBJ  CONST_50  H5   C16  C15  C14     0.00   0.0  0
 JBJ  CONST_51  H16  C26  C15  C14     0.00   0.0  0
 JBJ  CONST_52  H6   C17  C16  C15   180.00   0.0  0
 JBJ  CONST_53  H15  C25  C26  C15   180.00   0.0  0
 JBJ  CONST_54  H23  C37  C38  C32   180.00   0.0  0
 JBJ  CONST_55  H22  C36  C34  C33   180.00   0.0  0
 JBJ  CONST_56  H21  C33  C34  C36   180.00   0.0  0
 JBJ  CONST_57  S08  C04  N03  C02     0.00   0.0  0
 JBJ  CONST_58  N05  C04  N03  C02   180.00   0.0  0
 JBJ  CONST_59  O31  C11  N10  C09     0.00   0.0  0
 JBJ  CONST_60  H24  N03  C04  N05     0.00   0.0  0
 JBJ  CONST_61  O01  C02  N03  C04     0.00   0.0  0
 JBJ  CONST_62  C09  C02  N03  C04   180.00   0.0  0
 JBJ  Var_01    C24  N19  C18  C17   -43.32  30.0  2
 JBJ  Var_02    C23  C24  N19  C18   163.64  30.0  1
 JBJ  Var_03    C21  C20  N19  C18  -164.19  30.0  1
 JBJ  Var_04    C23  N22  C21  C20    53.08  30.0  1
 JBJ  Var_05    C24  C23  N22  C21   -53.17  30.0  1
 JBJ  Var_06    N22  C23  C24  N19    53.76  30.0  1
 JBJ  Var_07    N22  C21  C20  N19   -53.35  30.0  1
 JBJ  Var_08    H19  C30  N10  C11  -123.36  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
 JBJ  chir_01  C09  C02  N10  C32  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
 JBJ  plan-1  C04  0.020
 JBJ  plan-1  C06  0.020
 JBJ  plan-1  C07  0.020
 JBJ  plan-1  N03  0.020
 JBJ  plan-1  N05  0.020
 JBJ  plan-1  S08  0.020
 JBJ  plan-1  H1   0.020
 JBJ  plan-1  H2   0.020
 JBJ  plan-2  C14  0.020
 JBJ  plan-2  C15  0.020
 JBJ  plan-2  C16  0.020
 JBJ  plan-2  C17  0.020
 JBJ  plan-2  C18  0.020
 JBJ  plan-2  C25  0.020
 JBJ  plan-2  C26  0.020
 JBJ  plan-2  N19  0.020
 JBJ  plan-2  H5   0.020
 JBJ  plan-2  H6   0.020
 JBJ  plan-2  H15  0.020
 JBJ  plan-2  H16  0.020
 JBJ  plan-3  C09  0.020
 JBJ  plan-3  C32  0.020
 JBJ  plan-3  C33  0.020
 JBJ  plan-3  C34  0.020
 JBJ  plan-3  C36  0.020
 JBJ  plan-3  C37  0.020
 JBJ  plan-3  C38  0.020
 JBJ  plan-3  F35  0.020
 JBJ  plan-3  O39  0.020
 JBJ  plan-3  H21  0.020
 JBJ  plan-3  H22  0.020
 JBJ  plan-3  H23  0.020
 JBJ  plan-4  C02  0.020
 JBJ  plan-4  C04  0.020
 JBJ  plan-4  C09  0.020
 JBJ  plan-4  N03  0.020
 JBJ  plan-4  O01  0.020
 JBJ  plan-4  H24  0.020
 JBJ  plan-5  C09  0.020
 JBJ  plan-5  C11  0.020
 JBJ  plan-5  C12  0.020
 JBJ  plan-5  C13  0.020
 JBJ  plan-5  C14  0.020
 JBJ  plan-5  C15  0.020
 JBJ  plan-5  C27  0.020
 JBJ  plan-5  C28  0.020
 JBJ  plan-5  C29  0.020
 JBJ  plan-5  C30  0.020
 JBJ  plan-5  N10  0.020
 JBJ  plan-5  O31  0.020
 JBJ  plan-5  H4   0.020
 JBJ  plan-5  H17  0.020
 JBJ  plan-5  H18  0.020

