# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 18:23:33 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5
#
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
 Q4J  Q4J  trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide  ligand  71  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q4J
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
 Q4J  CAA  C  CR15  0  -0.548   5.8117  3.5948    0.5445
 Q4J  CBA  C  CH3   0  -0.676  13.8278  2.4322   -6.4456
 Q4J  CAB  C  CR5   0   0.403   6.0564  3.5568    1.9028
 Q4J  CBB  C  CR16  0  -0.185  11.6385  2.0074   -8.6503
 Q4J  CBC  C  CR16  0  -0.353  11.2389  1.7901   -9.9546
 Q4J  CBD  C  CR6   0   0.534  11.5500  2.7749  -10.8868
 Q4J  CBM  C  CH3   0  -0.733   7.3362  3.5280    2.6588
 Q4J  NAC  N  NR15  0  -0.476   4.8556  3.5790    2.4984
 Q4J  NAD  N  N     0  -0.334   3.8352  3.6300    1.6387
 Q4J  CAE  C  CR5   0   0.460   4.4060  3.6411    0.4476
 Q4J  NAF  N  NH1   0  -0.759   3.5674  3.6873   -0.6544
 Q4J  C6   C  CR6   0   0.563   3.8960  3.7416   -1.9670
 Q4J  N1   N  N     0  -0.483   5.1772  3.7373   -2.3183
 Q4J  C5   C  CR16  0  -0.459   2.8787  3.7981   -2.9345
 Q4J  C4   C  CR6   0   0.274   3.2720  3.8558   -4.2509
 Q4J  CAM  C  CH3   0  -0.721   2.2787  3.9152   -5.3660
 Q4J  N3   N  N     0  -0.456   4.5685  3.8567   -4.5961
 Q4J  C2   C  CR6   0   0.388   5.4542  3.7945   -3.6179
 Q4J  CAN  C  CH1   0  -0.336   6.9132  3.8358   -3.9881
 Q4J  CAS  C  CH2   0  -0.415   7.2715  2.8328   -5.0945
 Q4J  CAR  C  CH2   0  -0.457   8.4836  3.2678   -5.9278
 Q4J  CAO  C  CH2   0  -0.443   7.3066  5.2500   -4.4239
 Q4J  CAP  C  CH2   0  -0.461   8.8175  5.3847   -4.6535
 Q4J  CAQ  C  CT    0   0.103   9.4879  4.0770   -5.1021
 Q4J  OAU  O  O2    0  -0.501   9.8690  3.2249   -4.0378
 Q4J  CAV  C  CH3   0  -0.435  10.6211  3.7930   -2.9870
 Q4J  CAT  C  C     0   0.552  10.6977  4.3563   -6.0168
 Q4J  OAX  O  O     0  -0.475  10.7350  5.3112   -6.7778
 Q4J  NAW  N  NH1   0  -0.630  11.6669  3.4289   -5.9770
 Q4J  CAY  C  CH1   0  -0.166  12.7846  3.4439   -6.9003
 Q4J  CAZ  C  CR6   0   0.064  12.3232  3.1712   -8.3120
 Q4J  CBF  C  CR16  0  -0.089  12.5633  4.0765   -9.3318
 Q4J  NBE  N  N     0  -0.446  12.1912  3.8854  -10.5914
 Q4J  NBG  N  NR5   0  -0.375  11.1819  2.6301  -12.2360
 Q4J  NBH  N  N     0  -0.260  10.5250  1.5488  -12.6483
 Q4J  CBI  C  CR15  0  -0.143  10.3341  1.7099  -13.9398
 Q4J  CBJ  C  CR5   0   0.215  10.8897  2.9312  -14.3477
 Q4J  FBL  F  F     0  -0.286  10.8878  3.4252  -15.5831
 Q4J  CBK  C  CR15  0  -0.084  11.4318  3.5116  -13.2386
 Q4J  H1   H  HCR5  0   0.271   6.5350  3.5894   -0.2489
 Q4J  H3   H  HCH3  0   0.236  13.4200  1.4200   -6.4257
 Q4J  H4   H  HCH3  0   0.252  14.6767  2.4358   -7.1272
 Q4J  H5   H  HCR6  0   0.272  11.4135  1.2619   -7.8971
 Q4J  H6   H  HCR6  0   0.287  10.7085  0.8938  -10.2383
 Q4J  H7   H  HCH3  0   0.260   7.6564  4.5335    2.9359
 Q4J  H8   H  HCH3  0   0.255   7.2468  2.9453    3.5756
 Q4J  H9   H  HCH3  0   0.259   8.1246  3.0852    2.0541
 Q4J  H10  H  HNR5  0   0.415   4.6675  3.5607    3.4877
 Q4J  H11  H  HNH1  0   0.409   2.5831  3.6951   -0.4338
 Q4J  H12  H  HCR6  0   0.274   1.8328  3.7961   -2.6570
 Q4J  H13  H  HCH3  0   0.255   2.4030  3.0580   -6.0288
 Q4J  H14  H  HCH3  0   0.245   1.2547  3.9206   -4.9983
 Q4J  H15  H  HCH3  0   0.255   2.4339  4.8111   -5.9684
 Q4J  H16  H  HCH1  0   0.254   7.4689  3.5913   -3.0800
 Q4J  H17  H  HCH2  0   0.239   6.4215  2.7190   -5.7689
 Q4J  H18  H  HCH2  0   0.236   7.4530  1.8539   -4.6490
 Q4J  H19  H  HCH2  0   0.249   8.1655  3.8875   -6.7694
 Q4J  H20  H  HCH2  0   0.247   8.9688  2.3891   -6.3608
 Q4J  H21  H  HCH2  0   0.246   6.9907  5.9783   -3.6737
 Q4J  H22  H  HCH2  0   0.231   6.7621  5.4974   -5.3391
 Q4J  H23  H  HCH2  0   0.251   9.3019  5.7642   -3.7522
 Q4J  H24  H  HCH2  0   0.255   8.9895  6.1385   -5.4207
 Q4J  H25  H  HCH3  0   0.246  11.0749  2.9681   -2.4390
 Q4J  H26  H  HCH3  0   0.217  11.4262  4.4457   -3.3404
 Q4J  H27  H  HCH3  0   0.223   9.9989  4.3611   -2.2903
 Q4J  H28  H  HNH1  0   0.404  11.5597  2.6432   -5.3551
 Q4J  H29  H  HCH1  0   0.266  13.2368  4.4390   -6.8801
 Q4J  H30  H  HCR6  0   0.265  13.0837  5.0054   -9.1226
 Q4J  H31  H  HCR5  0   0.291   9.8187  0.9671  -14.5285
 Q4J  H32  H  HCR5  0   0.315  11.9542  4.4401  -13.0888
 Q4J  H2   H  HCH3  0   0.251  14.1927  2.6750   -5.4472

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
 Q4J  CBI  CBJ  aromatic  1.402  0.020  1.402
 Q4J  CBI  NBH  aromatic  1.315  0.020  1.315
 Q4J  FBL  CBJ  single    1.330  0.020  1.330
 Q4J  CBJ  CBK  aromatic  1.364  0.020  1.364
 Q4J  NBH  NBG  aromatic  1.331  0.020  1.331
 Q4J  NBG  CBK  aromatic  1.358  0.020  1.358
 Q4J  NBG  CBD  single    1.406  0.020  1.406
 Q4J  CBD  CBC  aromatic  1.391  0.020  1.391
 Q4J  CBD  NBE  aromatic  1.316  0.020  1.316
 Q4J  CBC  CBB  aromatic  1.381  0.020  1.381
 Q4J  NBE  CBF  aromatic  1.327  0.020  1.327
 Q4J  CBB  CAZ  aromatic  1.392  0.020  1.392
 Q4J  CBF  CAZ  aromatic  1.385  0.020  1.385
 Q4J  CAZ  CAY  single    1.510  0.020  1.510
 Q4J  CAY  CBA  single    1.523  0.020  1.523
 Q4J  CAY  NAW  single    1.450  0.020  1.450
 Q4J  OAX  CAT  double    1.222  0.020  1.222
 Q4J  NAW  CAT  single    1.342  0.020  1.342
 Q4J  CAT  CAQ  single    1.542  0.020  1.542
 Q4J  CAR  CAQ  single    1.531  0.020  1.531
 Q4J  CAR  CAS  single    1.534  0.020  1.534
 Q4J  CAQ  CAP  single    1.536  0.020  1.536
 Q4J  CAQ  OAU  single    1.416  0.020  1.416
 Q4J  CAS  CAN  single    1.536  0.020  1.536
 Q4J  CAP  CAO  single    1.534  0.020  1.534
 Q4J  CAO  CAN  single    1.531  0.020  1.531
 Q4J  OAU  CAV  single    1.412  0.020  1.412
 Q4J  CAN  C2   single    1.506  0.020  1.506
 Q4J  C2   N3   aromatic  1.321  0.020  1.321
 Q4J  C2   N1   aromatic  1.330  0.020  1.330
 Q4J  N3   C4   aromatic  1.342  0.020  1.342
 Q4J  CBM  CAB  single    1.487  0.020  1.487
 Q4J  N1   C6   aromatic  1.329  0.020  1.329
 Q4J  CAA  CAB  aromatic  1.381  0.020  1.381
 Q4J  CAA  CAE  aromatic  1.410  0.020  1.410
 Q4J  C4   CAM  single    1.494  0.020  1.494
 Q4J  C4   C5   aromatic  1.375  0.020  1.375
 Q4J  CAB  NAC  aromatic  1.341  0.020  1.341
 Q4J  C6   C5   aromatic  1.405  0.020  1.405
 Q4J  C6   NAF  single    1.354  0.020  1.354
 Q4J  CAE  NAF  single    1.386  0.020  1.386
 Q4J  CAE  NAD  aromatic  1.321  0.020  1.321
 Q4J  NAC  NAD  aromatic  1.335  0.020  1.335
 Q4J  CAA  H1   single    0.930  0.020  1.080
 Q4J  CBA  H2   single    0.970  0.020  1.090
 Q4J  CBA  H3   single    0.970  0.020  1.090
 Q4J  CBA  H4   single    0.970  0.020  1.090
 Q4J  CBB  H5   single    0.930  0.020  1.080
 Q4J  CBC  H6   single    0.930  0.020  1.080
 Q4J  CBM  H7   single    0.970  0.020  1.090
 Q4J  CBM  H8   single    0.970  0.020  1.090
 Q4J  CBM  H9   single    0.970  0.020  1.090
 Q4J  NAC  H10  single    0.860  0.020  1.020
 Q4J  NAF  H11  single    0.860  0.020  1.020
 Q4J  C5   H12  single    0.930  0.020  1.080
 Q4J  CAM  H13  single    0.970  0.020  1.090
 Q4J  CAM  H14  single    0.970  0.020  1.090
 Q4J  CAM  H15  single    0.970  0.020  1.090
 Q4J  CAN  H16  single    0.970  0.020  1.090
 Q4J  CAS  H17  single    0.970  0.020  1.090
 Q4J  CAS  H18  single    0.970  0.020  1.090
 Q4J  CAR  H19  single    0.970  0.020  1.090
 Q4J  CAR  H20  single    0.970  0.020  1.090
 Q4J  CAO  H21  single    0.970  0.020  1.090
 Q4J  CAO  H22  single    0.970  0.020  1.090
 Q4J  CAP  H23  single    0.970  0.020  1.090
 Q4J  CAP  H24  single    0.970  0.020  1.090
 Q4J  CAV  H25  single    0.970  0.020  1.090
 Q4J  CAV  H26  single    0.970  0.020  1.090
 Q4J  CAV  H27  single    0.970  0.020  1.090
 Q4J  NAW  H28  single    0.860  0.020  1.020
 Q4J  CAY  H29  single    0.970  0.020  1.090
 Q4J  CBF  H30  single    0.930  0.020  1.080
 Q4J  CBI  H31  single    0.930  0.020  1.080
 Q4J  CBK  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
 Q4J  H1   CAA  CAE  128.39  3.000
 Q4J  H1   CAA  CAB  127.41  3.000
 Q4J  CAE  CAA  CAB  104.20  3.000
 Q4J  H4   CBA  H3   107.81  3.000
 Q4J  H4   CBA  H2   108.16  3.000
 Q4J  H3   CBA  H2   108.35  3.000
 Q4J  H4   CBA  CAY  110.18  3.000
 Q4J  H3   CBA  CAY  111.44  3.000
 Q4J  H2   CBA  CAY  110.78  3.000
 Q4J  NAC  CAB  CBM  123.05  3.000
 Q4J  NAC  CAB  CAA  106.13  3.000
 Q4J  CBM  CAB  CAA  130.80  3.000
 Q4J  H5   CBB  CAZ  120.56  3.000
 Q4J  H5   CBB  CBC  119.22  3.000
 Q4J  CAZ  CBB  CBC  120.22  3.000
 Q4J  H6   CBC  CBD  121.44  3.000
 Q4J  H6   CBC  CBB  121.39  3.000
 Q4J  CBD  CBC  CBB  117.17  3.000
 Q4J  NBG  CBD  NBE  115.46  3.000
 Q4J  NBE  CBD  CBC  123.77  3.000
 Q4J  NBG  CBD  CBC  120.77  3.000
 Q4J  H9   CBM  H8   108.02  3.000
 Q4J  H9   CBM  H7   107.68  3.000
 Q4J  H8   CBM  H7   107.65  3.000
 Q4J  H9   CBM  CAB  110.43  3.000
 Q4J  H8   CBM  CAB  111.56  3.000
 Q4J  H7   CBM  CAB  111.34  3.000
 Q4J  H10  NAC  NAD  119.37  3.000
 Q4J  H10  NAC  CAB  127.11  3.000
 Q4J  NAD  NAC  CAB  113.52  3.000
 Q4J  CAE  NAD  NAC  104.52  3.000
 Q4J  NAF  CAE  NAD  117.13  3.000
 Q4J  NAD  CAE  CAA  111.63  3.000
 Q4J  NAF  CAE  CAA  131.24  3.000
 Q4J  H11  NAF  C6   116.65  3.000
 Q4J  H11  NAF  CAE  114.63  3.000
 Q4J  C6   NAF  CAE  128.71  3.000
 Q4J  C5   C6   N1   121.09  3.000
 Q4J  C5   C6   NAF  119.56  3.000
 Q4J  N1   C6   NAF  119.35  3.000
 Q4J  C2   N1   C6   117.32  3.000
 Q4J  H12  C5   C4   121.47  3.000
 Q4J  H12  C5   C6   121.55  3.000
 Q4J  C4   C5   C6   116.98  3.000
 Q4J  N3   C4   CAM  116.76  3.000
 Q4J  CAM  C4   C5   121.72  3.000
 Q4J  N3   C4   C5   121.51  3.000
 Q4J  H15  CAM  H14  108.45  3.000
 Q4J  H15  CAM  H13  107.08  3.000
 Q4J  H14  CAM  H13  108.45  3.000
 Q4J  H15  CAM  C4   110.50  3.000
 Q4J  H14  CAM  C4   111.94  3.000
 Q4J  H13  CAM  C4   110.27  3.000
 Q4J  C2   N3   C4   117.21  3.000
 Q4J  CAN  C2   N3   117.79  3.000
 Q4J  N3   C2   N1   125.87  3.000
 Q4J  CAN  C2   N1   116.31  3.000
 Q4J  H16  CAN  CAO  108.22  3.000
 Q4J  H16  CAN  CAS  109.52  3.000
 Q4J  CAO  CAN  CAS  109.77  3.000
 Q4J  H16  CAN  C2   106.40  3.000
 Q4J  CAO  CAN  C2   110.13  3.000
 Q4J  CAS  CAN  C2   112.66  3.000
 Q4J  H18  CAS  H17  106.76  3.000
 Q4J  H18  CAS  CAR  110.18  3.000
 Q4J  H17  CAS  CAR  108.02  3.000
 Q4J  H18  CAS  CAN  109.31  3.000
 Q4J  H17  CAS  CAN  109.37  3.000
 Q4J  CAR  CAS  CAN  112.99  3.000
 Q4J  H20  CAR  H19  106.27  3.000
 Q4J  H20  CAR  CAQ  110.32  3.000
 Q4J  H19  CAR  CAQ  107.85  3.000
 Q4J  H20  CAR  CAS  109.75  3.000
 Q4J  H19  CAR  CAS  110.44  3.000
 Q4J  CAQ  CAR  CAS  112.03  3.000
 Q4J  H22  CAO  H21  106.26  3.000
 Q4J  H22  CAO  CAP  110.20  3.000
 Q4J  H21  CAO  CAP  109.21  3.000
 Q4J  H22  CAO  CAN  108.62  3.000
 Q4J  H21  CAO  CAN  110.25  3.000
 Q4J  CAP  CAO  CAN  112.13  3.000
 Q4J  H24  CAP  H23  105.72  3.000
 Q4J  H24  CAP  CAQ  108.33  3.000
 Q4J  H23  CAP  CAQ  110.09  3.000
 Q4J  H24  CAP  CAO  108.76  3.000
 Q4J  H23  CAP  CAO  110.12  3.000
 Q4J  CAQ  CAP  CAO  113.49  3.000
 Q4J  CAT  CAQ  OAU  110.10  3.000
 Q4J  OAU  CAQ  CAP  114.22  3.000
 Q4J  CAT  CAQ  CAP  111.18  3.000
 Q4J  OAU  CAQ  CAR  105.30  3.000
 Q4J  CAP  CAQ  CAR  108.73  3.000
 Q4J  CAT  CAQ  CAR  106.88  3.000
 Q4J  CAV  OAU  CAQ  117.44  3.000
 Q4J  H27  CAV  H26  108.32  3.000
 Q4J  H27  CAV  H25  108.06  3.000
 Q4J  H26  CAV  H25  107.91  3.000
 Q4J  H27  CAV  OAU  112.35  3.000
 Q4J  H26  CAV  OAU  113.04  3.000
 Q4J  H25  CAV  OAU  106.96  3.000
 Q4J  NAW  CAT  OAX  122.45  3.000
 Q4J  NAW  CAT  CAQ  115.08  3.000
 Q4J  OAX  CAT  CAQ  122.34  3.000
 Q4J  H28  NAW  CAY  118.88  3.000
 Q4J  H28  NAW  CAT  118.70  3.000
 Q4J  CAY  NAW  CAT  122.06  3.000
 Q4J  H29  CAY  CAZ  107.94  3.000
 Q4J  H29  CAY  NAW  108.45  3.000
 Q4J  CAZ  CAY  NAW  110.97  3.000
 Q4J  H29  CAY  CBA  108.41  3.000
 Q4J  NAW  CAY  CBA  109.34  3.000
 Q4J  CAZ  CAY  CBA  111.63  3.000
 Q4J  CBF  CAZ  CAY  121.16  3.000
 Q4J  CAY  CAZ  CBB  121.91  3.000
 Q4J  CBF  CAZ  CBB  116.93  3.000
 Q4J  H30  CBF  NBE  116.15  3.000
 Q4J  H30  CBF  CAZ  120.06  3.000
 Q4J  NBE  CBF  CAZ  123.79  3.000
 Q4J  CBF  NBE  CBD  118.11  3.000
 Q4J  CBK  NBG  NBH  112.92  3.000
 Q4J  CBK  NBG  CBD  126.40  3.000
 Q4J  NBH  NBG  CBD  120.68  3.000
 Q4J  CBI  NBH  NBG  106.04  3.000
 Q4J  H31  CBI  CBJ  129.06  3.000
 Q4J  H31  CBI  NBH  121.38  3.000
 Q4J  CBJ  CBI  NBH  109.56  3.000
 Q4J  CBK  CBJ  FBL  126.69  3.000
 Q4J  CBK  CBJ  CBI  106.95  3.000
 Q4J  FBL  CBJ  CBI  126.36  3.000
 Q4J  H32  CBK  CBJ  132.33  3.000
 Q4J  H32  CBK  NBG  123.14  3.000
 Q4J  CBJ  CBK  NBG  104.53  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
 Q4J  CONST_01  NAD  NAC  CAB  CAA     0.00   0.0  0
 Q4J  CONST_02  NAC  NAD  CAE  CAA     0.00   0.0  0
 Q4J  CONST_03  NAD  CAE  CAA  CAB     0.00   0.0  0
 Q4J  CONST_04  CAE  NAD  NAC  CAB     0.00   0.0  0
 Q4J  CONST_05  NBG  CBD  CBC  CBB   180.00   0.0  0
 Q4J  CONST_06  NBE  CBD  CBC  CBB     0.00   0.0  0
 Q4J  CONST_07  NBE  CBF  CAZ  CBB     0.00   0.0  0
 Q4J  CONST_08  NBH  NBG  CBD  CBC     0.00   0.0  0
 Q4J  CONST_09  CBK  NBG  CBD  CBC   180.00   0.0  0
 Q4J  CONST_10  CBF  NBE  CBD  CBC     0.00   0.0  0
 Q4J  CONST_11  CBF  CAZ  CBB  CBC     0.00   0.0  0
 Q4J  CONST_12  CBI  NBH  NBG  CBD   180.00   0.0  0
 Q4J  CONST_13  CBJ  CBK  NBG  CBD   180.00   0.0  0
 Q4J  CONST_14  CAZ  CBB  CBC  CBD     0.00   0.0  0
 Q4J  CONST_15  CAZ  CBF  NBE  CBD     0.00   0.0  0
 Q4J  CONST_16  CAE  CAA  CAB  NAC     0.00   0.0  0
 Q4J  CONST_17  N3   C2   N1   C6      0.00   0.0  0
 Q4J  CONST_18  N3   C4   C5   C6      0.00   0.0  0
 Q4J  CONST_19  C4   N3   C2   N1      0.00   0.0  0
 Q4J  CONST_20  C4   C5   C6   N1      0.00   0.0  0
 Q4J  CONST_21  C2   N3   C4   C5      0.00   0.0  0
 Q4J  CONST_22  C2   N1   C6   C5      0.00   0.0  0
 Q4J  CONST_23  NBG  CBD  NBE  CBF   180.00   0.0  0
 Q4J  CONST_24  NBH  NBG  CBD  NBE   180.00   0.0  0
 Q4J  CONST_25  CBK  NBG  CBD  NBE     0.00   0.0  0
 Q4J  CONST_26  CBJ  CBI  NBH  NBG     0.00   0.0  0
 Q4J  CONST_27  CBI  CBJ  CBK  NBG     0.00   0.0  0
 Q4J  CONST_28  CBK  CBJ  CBI  NBH     0.00   0.0  0
 Q4J  CONST_29  CBJ  CBK  NBG  NBH     0.00   0.0  0
 Q4J  CONST_30  CBK  NBG  NBH  CBI     0.00   0.0  0
 Q4J  CONST_31  CAN  C2   N1   C6    180.00   0.0  0
 Q4J  CONST_32  CAN  C2   N3   C4    180.00   0.0  0
 Q4J  CONST_33  NAF  CAE  CAA  CAB   180.00   0.0  0
 Q4J  CONST_34  CAY  CAZ  CBB  CBC   180.00   0.0  0
 Q4J  CONST_35  CAE  CAA  CAB  CBM   180.00   0.0  0
 Q4J  CONST_36  NAD  NAC  CAB  CBM   180.00   0.0  0
 Q4J  CONST_37  NAF  CAE  NAD  NAC   180.00   0.0  0
 Q4J  CONST_38  C2   N1   C6   NAF   180.00   0.0  0
 Q4J  CONST_39  C4   C5   C6   NAF   180.00   0.0  0
 Q4J  CONST_40  CAM  C4   C5   C6    180.00   0.0  0
 Q4J  CONST_41  C2   N3   C4   CAM   180.00   0.0  0
 Q4J  CONST_42  NBE  CBF  CAZ  CAY   180.00   0.0  0
 Q4J  CONST_43  FBL  CBJ  CBK  NBG   180.00   0.0  0
 Q4J  CONST_44  FBL  CBJ  CBI  NBH   180.00   0.0  0
 Q4J  CONST_45  H10  NAC  CAB  CAA   180.00   0.0  0
 Q4J  CONST_46  H30  CBF  CAZ  CBB   180.00   0.0  0
 Q4J  CONST_47  H32  CBK  NBG  CBD     0.00   0.0  0
 Q4J  CONST_48  H5   CBB  CBC  CBD   180.00   0.0  0
 Q4J  CONST_49  H1   CAA  CAB  NAC   180.00   0.0  0
 Q4J  CONST_50  H12  C5   C6   N1    180.00   0.0  0
 Q4J  CONST_51  H6   CBC  CBB  CAZ   180.00   0.0  0
 Q4J  CONST_52  H31  CBI  NBH  NBG   180.00   0.0  0
 Q4J  CONST_53  CAY  NAW  CAT  CAQ   180.00   0.0  0
 Q4J  CONST_54  H28  NAW  CAT  CAQ     0.00   0.0  0
 Q4J  CONST_55  CAY  NAW  CAT  OAX     0.00   0.0  0
 Q4J  Var_01    CAQ  CAR  CAS  CAN    31.57  30.0  1
 Q4J  Var_02    CAQ  CAP  CAO  CAN    29.27  30.0  1
 Q4J  Var_03    C6   NAF  CAE  CAA    -2.25  30.0  2
 Q4J  Var_04    N1   C6   NAF  CAE     0.90  30.0  2
 Q4J  Var_05    H7   CBM  CAB  CAA    93.15  30.0  2
 Q4J  Var_06    H13  CAM  C4   C5   -120.02  30.0  2
 Q4J  Var_07    H25  CAV  OAU  CAQ  -162.98  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
 Q4J  chir_01  CAN  CAS  CAO  C2   negativ
 Q4J  chir_02  CAQ  CAT  CAR  CAP  positiv
 Q4J  chir_03  CAY  NAW  CBA  CAZ  negativ

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
 Q4J  plan-1  CAA  0.020
 Q4J  plan-1  CAB  0.020
 Q4J  plan-1  CBM  0.020
 Q4J  plan-1  NAC  0.020
 Q4J  plan-1  NAD  0.020
 Q4J  plan-1  CAE  0.020
 Q4J  plan-1  NAF  0.020
 Q4J  plan-1  H1   0.020
 Q4J  plan-1  H10  0.020
 Q4J  plan-2  CBD  0.020
 Q4J  plan-2  NBG  0.020
 Q4J  plan-2  NBH  0.020
 Q4J  plan-2  CBI  0.020
 Q4J  plan-2  CBJ  0.020
 Q4J  plan-2  FBL  0.020
 Q4J  plan-2  CBK  0.020
 Q4J  plan-2  H31  0.020
 Q4J  plan-2  H32  0.020
 Q4J  plan-3  CBB  0.020
 Q4J  plan-3  CBC  0.020
 Q4J  plan-3  CBD  0.020
 Q4J  plan-3  CAY  0.020
 Q4J  plan-3  CAZ  0.020
 Q4J  plan-3  CBF  0.020
 Q4J  plan-3  NBE  0.020
 Q4J  plan-3  NBG  0.020
 Q4J  plan-3  H5   0.020
 Q4J  plan-3  H6   0.020
 Q4J  plan-3  H30  0.020
 Q4J  plan-4  NAF  0.020
 Q4J  plan-4  C6   0.020
 Q4J  plan-4  N1   0.020
 Q4J  plan-4  C5   0.020
 Q4J  plan-4  C4   0.020
 Q4J  plan-4  CAM  0.020
 Q4J  plan-4  N3   0.020
 Q4J  plan-4  C2   0.020
 Q4J  plan-4  CAN  0.020
 Q4J  plan-4  H12  0.020
 Q4J  plan-5  CAQ  0.020
 Q4J  plan-5  CAT  0.020
 Q4J  plan-5  OAX  0.020
 Q4J  plan-5  NAW  0.020
 Q4J  plan-5  CAY  0.020
 Q4J  plan-5  H28  0.020

