# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:30:55 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
#
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
 JJX  JJX  (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile  ligand  69  40  .  2022-07-25  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_JJX
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
 JJX  C33   C  CH2   0  -0.310  -3.3337  -2.6441   1.9502
 JJX  C34   C  CH2   0  -0.281  -3.5592  -3.9872   1.2757
 JJX  N35   N  NT    0  -0.425  -4.6238  -3.8886   0.2988
 JJX  C38   C  CH1   0  -0.082  -5.0828  -5.1829  -0.2003
 JJX  C40   C  CH3   0  -0.670  -6.3976  -5.0431  -0.9584
 JJX  C39   C  CH3   0  -0.678  -4.0568  -5.9521  -1.0350
 JJX  C36   C  CH2   0  -0.280  -4.2920  -2.9073  -0.7134
 JJX  C37   C  CH2   0  -0.320  -4.0892  -1.5452  -0.0671
 JJX  N31   N  NT    0  -0.461  -3.0587  -1.6244   0.9528
 JJX  C30   C  C     0   0.565  -1.9217  -0.9106   0.9736
 JJX  O32   O  O     0  -0.490  -1.0545  -1.0452   1.8242
 JJX  C29   C  CH2   0  -0.469  -1.7468   0.1408  -0.1265
 JJX  N12   N  NT    0  -0.503  -0.4942   0.8333   0.0357
 JJX  C11   C  C     0   0.753   0.6132   0.2135  -0.4239
 JJX  O21   O  O     0  -0.479   0.5787  -0.8007  -1.0908
 JJX  C7    C  CH1   0  -0.156  -0.5269   1.9889   0.9092
 JJX  C3    C  CR6   0   0.155  -1.2553   3.1463   0.2514
 JJX  C2    C  CR16  0  -0.294  -2.2370   3.8347   0.9520
 JJX  C1    C  CR16  0  -0.221  -2.8875   4.9140   0.3765
 JJX  C6    C  CR6   0  -0.006  -2.5505   5.3010  -0.9179
 JJX  C19   C  CSP   0   0.059  -3.2209   6.4063  -1.5234
 JJX  N20   N  NS    0  -0.248  -3.7637   7.2982  -2.0106
 JJX  C5    C  CR16  0  -0.221  -1.5651   4.6146  -1.6304
 JJX  C4    C  CR16  0  -0.273  -0.9223   3.5434  -1.0405
 JJX  C8    C  C     0  -0.111   0.8664   2.4066   1.2933
 JJX  C27   C  CSP   0   0.033   0.9548   3.4472   2.2441
 JJX  N28   N  NS    0  -0.262   0.9711   4.3021   3.0207
 JJX  C9    C  C     0   0.376   1.9743   1.8495   0.7622
 JJX  C22   C  CH3   0  -0.741   3.3584   2.2872   1.0983
 JJX  N10   N  NT    0  -0.690   1.8416   0.8104  -0.1307
 JJX  C13   C  CR6   0   0.281   2.9850   0.2209  -0.7504
 JJX  C18   C  CR16  0  -0.262   3.6035  -0.8658  -0.1588
 JJX  C14   C  CR16  0  -0.237   3.4649   0.7506  -1.9387
 JJX  C15   C  CR16  0  -0.246   4.5806   0.1870  -2.5363
 JJX  C16   C  CR16  0  -0.272   5.2107  -0.9035  -1.9543
 JJX  C17   C  CR6   0  -0.202   4.7213  -1.4270  -0.7651
 JJX  C23   C  CT    0   1.057   5.3561  -2.6220  -0.1236
 JJX  F25   F  F     0  -0.313   4.5796  -3.7095  -0.2374
 JJX  F26   F  F     0  -0.301   6.5377  -2.9279  -0.6641
 JJX  F24   F  F     0  -0.310   5.5571  -2.4332   1.1870
 JJX  H331  H  HCH2  0   0.242  -4.2296  -2.3577   2.5094
 JJX  H332  H  HCH2  0   0.265  -2.5055  -2.7073   2.6505
 JJX  H341  H  HCH2  0   0.201  -2.6049  -4.3202   0.8362
 JJX  H342  H  HCH2  0   0.242  -3.8364  -4.7192   2.0386
 JJX  H38   H  HCH1  0   0.226  -5.2920  -5.7766   0.6964
 JJX  H361  H  HCH2  0   0.202  -3.3823  -3.1649  -1.2799
 JJX  H362  H  HCH2  0   0.251  -5.1066  -2.8209  -1.4339
 JJX  H401  H  HCH3  0   0.234  -6.8350  -6.0270  -1.1311
 JJX  H402  H  HCH3  0   0.230  -7.1152  -4.4472  -0.3934
 JJX  H403  H  HCH3  0   0.220  -6.2644  -4.5773  -1.9367
 JJX  H391  H  HCH3  0   0.232  -3.1250  -6.1138  -0.4910
 JJX  H392  H  HCH3  0   0.232  -4.4509  -6.9323  -1.3066
 JJX  H393  H  HCH3  0   0.220  -3.8164  -5.4279  -1.9623
 JJX  H371  H  HCH2  0   0.276  -3.8391  -0.8139  -0.8305
 JJX  H372  H  HCH2  0   0.249  -5.0246  -1.2227   0.3991
 JJX  H291  H  HCH2  0   0.310  -1.7954  -0.3094  -1.1166
 JJX  H292  H  HCH2  0   0.307  -2.5564   0.8722  -0.0816
 JJX  H7    H  HCH1  0   0.305  -1.0728   1.7156   1.8196
 JJX  H2    H  HCR6  0   0.277  -2.5004   3.5270   1.9561
 JJX  H4    H  HCR6  0   0.267  -0.1600   3.0142  -1.5985
 JJX  H1    H  HCR6  0   0.286  -3.6522   5.4464   0.9247
 JJX  H5    H  HCR6  0   0.286  -1.3094   4.9194  -2.6356
 JJX  H221  H  HCH3  0   0.281   3.3508   3.0962   1.8225
 JJX  H222  H  HCH3  0   0.283   3.9360   1.4625   1.5159
 JJX  H223  H  HCH3  0   0.285   3.8826   2.6379   0.2089
 JJX  H18   H  HCR6  0   0.287   3.2108  -1.2590   0.7707
 JJX  H14   H  HCR6  0   0.281   2.9687   1.6001  -2.3905
 JJX  H15   H  HCR6  0   0.280   4.9612   0.5961  -3.4618
 JJX  H16   H  HCR6  0   0.280   6.0783  -1.3303  -2.4380

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
 JJX  C33  C34   single    1.520  0.020  1.520
 JJX  C33  N31   single    1.453  0.020  1.453
 JJX  C34  N35   single    1.448  0.020  1.448
 JJX  N35  C38   single    1.461  0.020  1.461
 JJX  N35  C36   single    1.448  0.020  1.448
 JJX  C38  C40   single    1.524  0.020  1.524
 JJX  C38  C39   single    1.530  0.020  1.530
 JJX  C36  C37   single    1.521  0.020  1.521
 JJX  C37  N31   single    1.452  0.020  1.452
 JJX  N31  C30   single    1.343  0.020  1.343
 JJX  C30  O32   double    1.222  0.020  1.222
 JJX  C30  C29   single    1.532  0.020  1.532
 JJX  C29  N12   single    1.440  0.020  1.440
 JJX  N12  C11   single    1.350  0.020  1.350
 JJX  N12  C7    single    1.449  0.020  1.449
 JJX  C11  O21   double    1.214  0.020  1.214
 JJX  C11  N10   single    1.397  0.020  1.397
 JJX  C7   C3    single    1.518  0.020  1.518
 JJX  C7   C8    single    1.504  0.020  1.504
 JJX  C3   C2    aromatic  1.389  0.020  1.389
 JJX  C3   C4    aromatic  1.392  0.020  1.392
 JJX  C2   C1    aromatic  1.385  0.020  1.385
 JJX  C1   C6    aromatic  1.392  0.020  1.392
 JJX  C6   C19   single    1.428  0.020  1.428
 JJX  C6   C5    aromatic  1.396  0.020  1.396
 JJX  C19  N20   triple    1.152  0.020  1.152
 JJX  C5   C4    aromatic  1.381  0.020  1.381
 JJX  C8   C27   single    1.412  0.020  1.412
 JJX  C8   C9    double    1.349  0.020  1.349
 JJX  C27  N28   triple    1.155  0.020  1.155
 JJX  C9   C22   single    1.490  0.020  1.490
 JJX  C9   N10   single    1.376  0.020  1.376
 JJX  N10  C13   single    1.428  0.020  1.428
 JJX  C13  C18   aromatic  1.383  0.020  1.383
 JJX  C13  C14   aromatic  1.387  0.020  1.387
 JJX  C18  C17   aromatic  1.390  0.020  1.390
 JJX  C14  C15   aromatic  1.385  0.020  1.385
 JJX  C15  C16   aromatic  1.387  0.020  1.387
 JJX  C16  C17   aromatic  1.388  0.020  1.388
 JJX  C17  C23   single    1.498  0.020  1.498
 JJX  C23  F25   single    1.341  0.020  1.341
 JJX  C23  F26   single    1.335  0.020  1.335
 JJX  C23  F24   single    1.339  0.020  1.339
 JJX  C33  H331  single    0.970  0.020  1.090
 JJX  C33  H332  single    0.970  0.020  1.090
 JJX  C34  H341  single    0.970  0.020  1.090
 JJX  C34  H342  single    0.970  0.020  1.090
 JJX  C38  H38   single    0.970  0.020  1.090
 JJX  C36  H361  single    0.970  0.020  1.090
 JJX  C36  H362  single    0.970  0.020  1.090
 JJX  C40  H401  single    0.970  0.020  1.090
 JJX  C40  H402  single    0.970  0.020  1.090
 JJX  C40  H403  single    0.970  0.020  1.090
 JJX  C39  H391  single    0.970  0.020  1.090
 JJX  C39  H392  single    0.970  0.020  1.090
 JJX  C39  H393  single    0.970  0.020  1.090
 JJX  C37  H371  single    0.970  0.020  1.090
 JJX  C37  H372  single    0.970  0.020  1.090
 JJX  C29  H291  single    0.970  0.020  1.090
 JJX  C29  H292  single    0.970  0.020  1.090
 JJX  C7   H7    single    0.970  0.020  1.090
 JJX  C2   H2    single    0.930  0.020  1.080
 JJX  C4   H4    single    0.930  0.020  1.080
 JJX  C1   H1    single    0.930  0.020  1.080
 JJX  C5   H5    single    0.930  0.020  1.080
 JJX  C22  H221  single    0.970  0.020  1.090
 JJX  C22  H222  single    0.970  0.020  1.090
 JJX  C22  H223  single    0.970  0.020  1.090
 JJX  C18  H18   single    0.930  0.020  1.080
 JJX  C14  H14   single    0.930  0.020  1.080
 JJX  C15  H15   single    0.930  0.020  1.080
 JJX  C16  H16   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
 JJX  H332  C33  H331  108.06  3.000
 JJX  H332  C33  N31   109.82  3.000
 JJX  H331  C33  N31   108.79  3.000
 JJX  H332  C33  C34   110.35  3.000
 JJX  H331  C33  C34   109.67  3.000
 JJX  N31   C33  C34   110.10  3.000
 JJX  H342  C34  H341  107.19  3.000
 JJX  H342  C34  N35   109.26  3.000
 JJX  H341  C34  N35   112.84  3.000
 JJX  H342  C34  C33   108.65  3.000
 JJX  H341  C34  C33   108.40  3.000
 JJX  N35   C34  C33   110.38  3.000
 JJX  C36   N35  C38   115.68  3.000
 JJX  C36   N35  C34   110.43  3.000
 JJX  C38   N35  C34   113.64  3.000
 JJX  H38   C38  C39   107.58  3.000
 JJX  H38   C38  C40   106.99  3.000
 JJX  C39   C38  C40   110.69  3.000
 JJX  H38   C38  N35   105.09  3.000
 JJX  C39   C38  N35   114.90  3.000
 JJX  C40   C38  N35   111.08  3.000
 JJX  H403  C40  H402  108.14  3.000
 JJX  H403  C40  H401  106.98  3.000
 JJX  H402  C40  H401  108.13  3.000
 JJX  H403  C40  C38   112.31  3.000
 JJX  H402  C40  C38   111.10  3.000
 JJX  H401  C40  C38   110.00  3.000
 JJX  H393  C39  H392  107.43  3.000
 JJX  H393  C39  H391  107.85  3.000
 JJX  H392  C39  H391  107.43  3.000
 JJX  H393  C39  C38   111.69  3.000
 JJX  H392  C39  C38   110.20  3.000
 JJX  H391  C39  C38   112.04  3.000
 JJX  H362  C36  H361  107.18  3.000
 JJX  H362  C36  C37   108.01  3.000
 JJX  H361  C36  C37   108.52  3.000
 JJX  H362  C36  N35   110.13  3.000
 JJX  H361  C36  N35   112.95  3.000
 JJX  C37   C36  N35   109.89  3.000
 JJX  H372  C37  H371  107.33  3.000
 JJX  H372  C37  N31   108.89  3.000
 JJX  H371  C37  N31   111.53  3.000
 JJX  H372  C37  C36   109.33  3.000
 JJX  H371  C37  C36   109.56  3.000
 JJX  N31   C37  C36   110.13  3.000
 JJX  C30   N31  C37   125.66  3.000
 JJX  C30   N31  C33   121.52  3.000
 JJX  C37   N31  C33   112.72  3.000
 JJX  C29   C30  O32   119.63  3.000
 JJX  C29   C30  N31   116.77  3.000
 JJX  O32   C30  N31   123.58  3.000
 JJX  H292  C29  H291  106.34  3.000
 JJX  H292  C29  N12   108.55  3.000
 JJX  H291  C29  N12   109.88  3.000
 JJX  H292  C29  C30   110.22  3.000
 JJX  H291  C29  C30   111.36  3.000
 JJX  N12   C29  C30   110.39  3.000
 JJX  C7    N12  C11   126.16  3.000
 JJX  C7    N12  C29   115.57  3.000
 JJX  C11   N12  C29   117.03  3.000
 JJX  N10   C11  O21   119.81  3.000
 JJX  N10   C11  N12   116.99  3.000
 JJX  O21   C11  N12   123.18  3.000
 JJX  H7    C7   C8    108.56  3.000
 JJX  H7    C7   C3    108.13  3.000
 JJX  C8    C7   C3    110.09  3.000
 JJX  H7    C7   N12   108.25  3.000
 JJX  C8    C7   N12   110.76  3.000
 JJX  C3    C7   N12   110.97  3.000
 JJX  C4    C3   C2    119.74  3.000
 JJX  C4    C3   C7    120.33  3.000
 JJX  C2    C3   C7    119.91  3.000
 JJX  H2    C2   C1    119.50  3.000
 JJX  H2    C2   C3    119.94  3.000
 JJX  C1    C2   C3    120.56  3.000
 JJX  H1    C1   C6    120.38  3.000
 JJX  H1    C1   C2    120.34  3.000
 JJX  C6    C1   C2    119.28  3.000
 JJX  C5    C6   C19   119.71  3.000
 JJX  C5    C6   C1    120.57  3.000
 JJX  C19   C6   C1    119.72  3.000
 JJX  N20   C19  C6    180.00  3.000
 JJX  H5    C5   C4    120.37  3.000
 JJX  H5    C5   C6    120.18  3.000
 JJX  C4    C5   C6    119.45  3.000
 JJX  H4    C4   C5    119.11  3.000
 JJX  H4    C4   C3    120.48  3.000
 JJX  C5    C4   C3    120.41  3.000
 JJX  C9    C8   C27   121.19  3.000
 JJX  C9    C8   C7    123.06  3.000
 JJX  C27   C8   C7    115.75  3.000
 JJX  N28   C27  C8    180.00  3.000
 JJX  N10   C9   C22   117.23  3.000
 JJX  N10   C9   C8    119.20  3.000
 JJX  C22   C9   C8    123.56  3.000
 JJX  H223  C22  H222  107.53  3.000
 JJX  H223  C22  H221  107.92  3.000
 JJX  H222  C22  H221  108.17  3.000
 JJX  H223  C22  C9    110.92  3.000
 JJX  H222  C22  C9    110.88  3.000
 JJX  H221  C22  C9    111.27  3.000
 JJX  C13   N10  C9    121.06  3.000
 JJX  C13   N10  C11   115.89  3.000
 JJX  C9    N10  C11   122.93  3.000
 JJX  C14   C13  C18   120.79  3.000
 JJX  C14   C13  N10   119.43  3.000
 JJX  C18   C13  N10   119.78  3.000
 JJX  H18   C18  C17   121.29  3.000
 JJX  H18   C18  C13   119.35  3.000
 JJX  C17   C18  C13   119.36  3.000
 JJX  H14   C14  C15   120.55  3.000
 JJX  H14   C14  C13   119.92  3.000
 JJX  C15   C14  C13   119.54  3.000
 JJX  H15   C15  C16   119.78  3.000
 JJX  H15   C15  C14   119.92  3.000
 JJX  C16   C15  C14   120.30  3.000
 JJX  H16   C16  C17   121.15  3.000
 JJX  H16   C16  C15   119.14  3.000
 JJX  C17   C16  C15   119.71  3.000
 JJX  C23   C17  C16   121.22  3.000
 JJX  C23   C17  C18   118.44  3.000
 JJX  C16   C17  C18   120.32  3.000
 JJX  F24   C23  F26   107.20  3.000
 JJX  F24   C23  F25   106.52  3.000
 JJX  F26   C23  F25   107.00  3.000
 JJX  F24   C23  C17   111.73  3.000
 JJX  F26   C23  C17   112.62  3.000
 JJX  F25   C23  C17   111.43  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
 JJX  CONST_01  C6    C1   C2   C3      0.00   0.0  0
 JJX  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 JJX  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 JJX  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 JJX  CONST_05  C4    C3   C2   C1      0.00   0.0  0
 JJX  CONST_06  C4    C5   C6   C1      0.00   0.0  0
 JJX  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 JJX  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 JJX  CONST_09  C15   C14  C13  C18     0.00   0.0  0
 JJX  CONST_10  C15   C16  C17  C18     0.00   0.0  0
 JJX  CONST_11  C17   C18  C13  C14     0.00   0.0  0
 JJX  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 JJX  CONST_13  C1    C2   C3   C7    180.00   0.0  0
 JJX  CONST_14  C5    C4   C3   C7    180.00   0.0  0
 JJX  CONST_15  C17   C18  C13  N10   180.00   0.0  0
 JJX  CONST_16  C15   C14  C13  N10   180.00   0.0  0
 JJX  CONST_17  C9    N10  C11  N12     0.00   0.0  0
 JJX  CONST_18  C13   N10  C11  N12   180.00   0.0  0
 JJX  CONST_19  N10   C11  N12  C7      0.00   0.0  0
 JJX  CONST_20  C19   C6   C1   C2    180.00   0.0  0
 JJX  CONST_21  C4    C5   C6   C19   180.00   0.0  0
 JJX  CONST_22  C23   C17  C18  C13   180.00   0.0  0
 JJX  CONST_23  C23   C17  C16  C15   180.00   0.0  0
 JJX  CONST_24  N10   C11  N12  C29   180.00   0.0  0
 JJX  CONST_25  C7    N12  C11  O21   180.00   0.0  0
 JJX  CONST_26  C9    N10  C11  O21   180.00   0.0  0
 JJX  CONST_27  C13   N10  C11  O21     0.00   0.0  0
 JJX  CONST_28  H2    C2   C3   C7      0.00   0.0  0
 JJX  CONST_29  H4    C4   C3   C7      0.00   0.0  0
 JJX  CONST_30  H1    C1   C2   C3    180.00   0.0  0
 JJX  CONST_31  H5    C5   C4   C3    180.00   0.0  0
 JJX  CONST_32  H18   C18  C13  N10     0.00   0.0  0
 JJX  CONST_33  H14   C14  C13  N10     0.00   0.0  0
 JJX  CONST_34  H15   C15  C14  C13   180.00   0.0  0
 JJX  CONST_35  H16   C16  C17  C18   180.00   0.0  0
 JJX  CONST_36  O32   C30  N31  C33     0.00   0.0  0
 JJX  CONST_37  C29   C30  N31  C33   180.00   0.0  0
 JJX  CONST_38  O32   C30  N31  C37   180.00   0.0  0
 JJX  CONST_39  C29   C30  N31  C37     0.00   0.0  0
 JJX  CONST_40  O21   C11  N12  C29     0.00   0.0  0
 JJX  Var_01    C36   N35  C34  C33    59.63  30.0  1
 JJX  Var_02    C36   C37  N31  C33   -55.14  30.0  1
 JJX  Var_03    C37   N31  C33  C34    54.62  30.0  1
 JJX  Var_04    C37   C36  N35  C34   -59.87  30.0  1
 JJX  Var_05    N31   C33  C34  N35   -56.06  30.0  1
 JJX  Var_06    N31   C37  C36  N35    56.89  30.0  1
 JJX  Var_07    C8    C9   N10  C11    -6.23  30.0  1
 JJX  Var_08    C18   C13  N10  C11   -84.88  30.0  2
 JJX  Var_09    N10   C9   C8   C7     -2.91  30.0  1
 JJX  Var_10    C40   C38  N35  C34   166.65  30.0  3
 JJX  Var_11    N12   C29  C30  N31   179.28  30.0  3
 JJX  Var_12    C11   N12  C29  C30    80.68  30.0  3
 JJX  Var_13    C9    C8   C27  N28   175.77  30.0  2
 JJX  Var_14    F25   C23  C17  C18    70.35  30.0  2
 JJX  Var_15    H221  C22  C9   C8      0.45  30.0  3
 JJX  Var_16    H401  C40  C38  N35  -167.58  30.0  3
 JJX  Var_17    H391  C39  C38  N35    56.40  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
 JJX  chir_01  C7  N12  C3  C8  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
 JJX  plan-1  C7   0.020
 JJX  plan-1  C3   0.020
 JJX  plan-1  C2   0.020
 JJX  plan-1  C1   0.020
 JJX  plan-1  C6   0.020
 JJX  plan-1  C19  0.020
 JJX  plan-1  N20  0.020
 JJX  plan-1  C5   0.020
 JJX  plan-1  C4   0.020
 JJX  plan-1  H2   0.020
 JJX  plan-1  H4   0.020
 JJX  plan-1  H1   0.020
 JJX  plan-1  H5   0.020
 JJX  plan-2  N10  0.020
 JJX  plan-2  C13  0.020
 JJX  plan-2  C18  0.020
 JJX  plan-2  C14  0.020
 JJX  plan-2  C15  0.020
 JJX  plan-2  C16  0.020
 JJX  plan-2  C17  0.020
 JJX  plan-2  C23  0.020
 JJX  plan-2  H18  0.020
 JJX  plan-2  H14  0.020
 JJX  plan-2  H15  0.020
 JJX  plan-2  H16  0.020
 JJX  plan-3  C29  0.020
 JJX  plan-3  N12  0.020
 JJX  plan-3  C11  0.020
 JJX  plan-3  O21  0.020
 JJX  plan-3  C7   0.020
 JJX  plan-3  C9   0.020
 JJX  plan-3  N10  0.020
 JJX  plan-3  C13  0.020
 JJX  plan-4  C33  0.020
 JJX  plan-4  C37  0.020
 JJX  plan-4  N31  0.020
 JJX  plan-4  C30  0.020
 JJX  plan-4  O32  0.020
 JJX  plan-4  C29  0.020

