# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 03:17:42 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: ~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
#
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
 UCW  UCW  "tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate"  ligand  75  37  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UCW
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
 UCW  C4   C  CR6   0   0.436  -20.2356   -4.3692   -6.2443
 UCW  C5   C  CR56  0  -0.261  -19.3127   -4.9525   -7.1453
 UCW  C6   C  CR56  0   0.576  -19.8771   -5.7007   -8.1815
 UCW  N1   N  N     0  -0.464  -21.1765   -5.9608   -8.3535
 UCW  N3   N  N     0  -0.475  -21.5358   -4.6329   -6.4035
 UCW  CAD  C  CH2   0  -0.287  -17.4217   -9.0913  -11.8036
 UCW  CAC  C  CH2   0  -0.458  -17.5905   -9.9207  -13.0663
 UCW  CAK  C  CH1   0  -0.024  -17.7396  -11.4077  -12.7466
 UCW  NAJ  N  NT    0  -0.411  -17.9965  -12.1993  -13.9471
 UCW  CAY  C  CH3   0  -0.528  -16.9662  -12.0277  -14.9535
 UCW  CAI  C  CH3   0  -0.527  -18.1512  -13.6108  -13.6517
 UCW  CAZ  C  CH2   0  -0.460  -18.8603  -11.5596  -11.7179
 UCW  CBA  C  CH2   0  -0.278  -18.6453  -10.6613  -10.5105
 UCW  NAL  N  NT    0  -0.420  -18.5423   -9.2672  -10.8980
 UCW  CAM  C  CH2   0  -0.271  -18.4767   -8.3857   -9.7531
 UCW  NAO  N  NR5   0  -0.370  -18.8619   -6.0903   -8.9746
 UCW  NAP  N  N     0  -0.275  -17.6810   -5.6622   -8.5032
 UCW  C2   C  CR16  0   0.053  -21.9191   -5.4031   -7.4195
 UCW  NBI  N  NH2   0  -0.817  -19.8829   -3.5614   -5.2447
 UCW  CAQ  C  CR5   0   0.256  -17.9150   -4.9786   -7.4075
 UCW  CAR  C  CR6   0   0.058  -16.8143   -4.3885   -6.6400
 UCW  CAE  C  CR16  0  -0.479  -16.7702   -4.5699   -5.2565
 UCW  CAF  C  CR6   0   0.372  -15.7388   -4.0240   -4.5056
 UCW  OAB  O  O2    0  -0.467  -15.6254   -4.1460   -3.1728
 UCW  CAA  C  CH3   0  -0.439  -16.6115   -4.8774   -2.4704
 UCW  CBD  C  CR16  0  -0.319  -15.7961   -3.6849   -7.2686
 UCW  CBE  C  CR16  0  -0.273  -14.7518   -3.1567   -6.5230
 UCW  CAS  C  CR6   0   0.254  -14.7146   -3.3021   -5.1441
 UCW  NAT  N  NH1   0  -0.745  -13.6751   -2.7911   -4.3598
 UCW  CAU  C  C     0   0.741  -13.1722   -1.5277   -4.4695
 UCW  OAG  O  O     0  -0.492  -13.5138   -0.7227   -5.3053
 UCW  OAV  O  O2    0  -0.498  -12.2608   -1.3434   -3.5218
 UCW  CAW  C  CT    0   0.189  -11.5135   -0.1046   -3.3714
 UCW  CBF  C  CH3   0  -0.668  -12.4431    1.0560   -3.0402
 UCW  CAH  C  CH3   0  -0.657  -10.6074   -0.3967   -2.1822
 UCW  CAX  C  CH3   0  -0.670  -10.6690    0.1774   -4.6071
 UCW  H1   H  HCH2  0   0.191  -16.4704   -9.3643  -11.3125
 UCW  H2   H  HCH2  0   0.241  -17.3341   -8.0404  -12.0843
 UCW  H3   H  HCH2  0   0.239  -16.7232   -9.7366  -13.7017
 UCW  H4   H  HCH2  0   0.219  -18.4737   -9.5787  -13.6148
 UCW  H5   H  HCH1  0   0.175  -16.7959  -11.7404  -12.2685
 UCW  H7   H  HCH3  0   0.237  -16.9449  -11.0082  -15.3346
 UCW  H8   H  HCH3  0   0.188  -15.9559  -12.2719  -14.5875
 UCW  H9   H  HCH3  0   0.233  -17.1763  -12.6796  -15.8016
 UCW  H10  H  HCH3  0   0.236  -19.0351  -13.7983  -13.0442
 UCW  H11  H  HCH3  0   0.233  -18.2800  -14.1646  -14.5819
 UCW  H12  H  HCH3  0   0.188  -17.2842  -14.0411  -13.1252
 UCW  H13  H  HCH2  0   0.219  -19.8156  -11.3122  -12.1910
 UCW  H14  H  HCH2  0   0.239  -18.9325  -12.5860  -11.3557
 UCW  H15  H  HCH2  0   0.238  -19.4881  -10.7765   -9.8254
 UCW  H16  H  HCH2  0   0.188  -17.7453  -10.9972   -9.9652
 UCW  H18  H  HCH2  0   0.242  -19.1578   -8.7598   -8.9845
 UCW  H19  H  HCH2  0   0.208  -17.4734   -8.3564   -9.2984
 UCW  H20  H  HCH2  0   0.266  -18.2960   -6.5384  -10.9027
 UCW  H21  H  HCH2  0   0.263  -19.9450   -6.9829  -10.4776
 UCW  H22  H  HCR6  0   0.252  -22.9872   -5.5834   -7.4862
 UCW  H23  H  HNH2  0   0.405  -20.5969   -3.1405   -4.6740
 UCW  H24  H  HNH2  0   0.420  -18.9349   -3.2527   -5.1164
 UCW  H25  H  HCR6  0   0.298  -17.5394   -5.1627   -4.7783
 UCW  H26  H  HCH3  0   0.264  -16.3300   -4.8434   -1.4212
 UCW  H27  H  HCH3  0   0.232  -17.6039   -4.4336   -2.5851
 UCW  H28  H  HCH3  0   0.233  -16.6498   -5.9210   -2.7927
 UCW  H29  H  HCR6  0   0.252  -15.8140   -3.5430   -8.3407
 UCW  H30  H  HCR6  0   0.268  -13.9557   -2.6273   -7.0263
 UCW  H31  H  HNH1  0   0.405  -13.4137   -3.3167   -3.5389
 UCW  H32  H  HCH3  0   0.236  -13.0849    0.8138   -2.1915
 UCW  H33  H  HCH3  0   0.236  -11.8435    1.9234   -2.7619
 UCW  H34  H  HCH3  0   0.244  -13.0699    1.3419   -3.8817
 UCW  H35  H  HCH3  0   0.237  -11.1877   -0.6288   -1.2881
 UCW  H36  H  HCH3  0   0.237   -9.9383   -1.2339   -2.3871
 UCW  H37  H  HCH3  0   0.231   -9.9927    0.4764   -1.9648
 UCW  H38  H  HCH3  0   0.236   -9.9831    0.9970   -4.3889
 UCW  H39  H  HCH3  0   0.236  -10.0665   -0.6917   -4.8756
 UCW  H40  H  HCH3  0   0.244  -11.2672    0.4678   -5.4677
 UCW  CAN  C  CH2   0  -0.315  -18.9174   -6.9698  -10.1181

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
 UCW  CAY  NAJ  single    1.450  0.020  1.450
 UCW  CAI  NAJ  single    1.450  0.020  1.450
 UCW  NAJ  CAK  single    1.461  0.020  1.461
 UCW  CAC  CAK  single    1.528  0.020  1.528
 UCW  CAC  CAD  single    1.520  0.020  1.520
 UCW  CAK  CAZ  single    1.529  0.020  1.529
 UCW  CAZ  CBA  single    1.520  0.020  1.520
 UCW  CAD  NAL  single    1.451  0.020  1.451
 UCW  NAL  CBA  single    1.451  0.020  1.451
 UCW  NAL  CAM  single    1.446  0.020  1.446
 UCW  CAN  CAM  single    1.527  0.020  1.527
 UCW  CAN  NAO  single    1.444  0.020  1.444
 UCW  NAO  NAP  aromatic  1.342  0.020  1.342
 UCW  NAO  C6   aromatic  1.346  0.020  1.346
 UCW  NAP  CAQ  aromatic  1.313  0.020  1.313
 UCW  N1   C6   aromatic  1.336  0.020  1.336
 UCW  N1   C2   aromatic  1.317  0.020  1.317
 UCW  C6   C5   aromatic  1.397  0.020  1.397
 UCW  C2   N3   aromatic  1.331  0.020  1.331
 UCW  CAQ  C5   aromatic  1.422  0.020  1.422
 UCW  CAQ  CAR  single    1.466  0.020  1.466
 UCW  CBD  CAR  aromatic  1.388  0.020  1.388
 UCW  CBD  CBE  aromatic  1.388  0.020  1.388
 UCW  C5   C4   aromatic  1.416  0.020  1.416
 UCW  CAR  CAE  aromatic  1.396  0.020  1.396
 UCW  CBE  CAS  aromatic  1.387  0.020  1.387
 UCW  N3   C4   aromatic  1.336  0.020  1.336
 UCW  C4   NBI  single    1.333  0.020  1.333
 UCW  OAG  CAU  double    1.210  0.020  1.210
 UCW  CAE  CAF  aromatic  1.388  0.020  1.388
 UCW  CAS  CAF  aromatic  1.406  0.020  1.406
 UCW  CAS  NAT  single    1.399  0.020  1.399
 UCW  CAX  CAW  single    1.523  0.020  1.523
 UCW  CAU  NAT  single    1.364  0.020  1.364
 UCW  CAU  OAV  single    1.328  0.020  1.328
 UCW  CAF  OAB  single    1.343  0.020  1.343
 UCW  OAV  CAW  single    1.455  0.020  1.455
 UCW  CAW  CBF  single    1.523  0.020  1.523
 UCW  CAW  CAH  single    1.523  0.020  1.523
 UCW  OAB  CAA  single    1.414  0.020  1.414
 UCW  CAD  H1   single    0.970  0.020  1.090
 UCW  CAD  H2   single    0.970  0.020  1.090
 UCW  CAC  H3   single    0.970  0.020  1.090
 UCW  CAC  H4   single    0.970  0.020  1.090
 UCW  CAK  H5   single    0.970  0.020  1.090
 UCW  CAY  H7   single    0.970  0.020  1.090
 UCW  CAY  H8   single    0.970  0.020  1.090
 UCW  CAY  H9   single    0.970  0.020  1.090
 UCW  CAI  H10  single    0.970  0.020  1.090
 UCW  CAI  H11  single    0.970  0.020  1.090
 UCW  CAI  H12  single    0.970  0.020  1.090
 UCW  CAZ  H13  single    0.970  0.020  1.090
 UCW  CAZ  H14  single    0.970  0.020  1.090
 UCW  CBA  H15  single    0.970  0.020  1.090
 UCW  CBA  H16  single    0.970  0.020  1.090
 UCW  CAM  H18  single    0.970  0.020  1.090
 UCW  CAM  H19  single    0.970  0.020  1.090
 UCW  CAN  H20  single    0.970  0.020  1.090
 UCW  CAN  H21  single    0.970  0.020  1.090
 UCW  C2   H22  single    0.930  0.020  1.080
 UCW  NBI  H23  single    0.860  0.020  1.020
 UCW  NBI  H24  single    0.860  0.020  1.020
 UCW  CAE  H25  single    0.930  0.020  1.080
 UCW  CAA  H26  single    0.970  0.020  1.090
 UCW  CAA  H27  single    0.970  0.020  1.090
 UCW  CAA  H28  single    0.970  0.020  1.090
 UCW  CBD  H29  single    0.930  0.020  1.080
 UCW  CBE  H30  single    0.930  0.020  1.080
 UCW  NAT  H31  single    0.860  0.020  1.020
 UCW  CBF  H32  single    0.970  0.020  1.090
 UCW  CBF  H33  single    0.970  0.020  1.090
 UCW  CBF  H34  single    0.970  0.020  1.090
 UCW  CAH  H35  single    0.970  0.020  1.090
 UCW  CAH  H36  single    0.970  0.020  1.090
 UCW  CAH  H37  single    0.970  0.020  1.090
 UCW  CAX  H38  single    0.970  0.020  1.090
 UCW  CAX  H39  single    0.970  0.020  1.090
 UCW  CAX  H40  single    0.970  0.020  1.090

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
 UCW  NBI  C4   N3   117.81  3.000
 UCW  NBI  C4   C5   123.69  3.000
 UCW  N3   C4   C5   118.50  3.000
 UCW  CAQ  C5   C6   104.50  3.000
 UCW  CAQ  C5   C4   139.96  3.000
 UCW  C6   C5   C4   115.43  3.000
 UCW  NAO  C6   N1   126.96  3.000
 UCW  N1   C6   C5   126.33  3.000
 UCW  NAO  C6   C5   106.70  3.000
 UCW  C2   N1   C6   112.00  3.000
 UCW  C2   N3   C4   119.03  3.000
 UCW  H2   CAD  H1   106.44  3.000
 UCW  H2   CAD  NAL  109.83  3.000
 UCW  H1   CAD  NAL  110.94  3.000
 UCW  H2   CAD  CAC  108.70  3.000
 UCW  H1   CAD  CAC  109.27  3.000
 UCW  NAL  CAD  CAC  111.49  3.000
 UCW  H4   CAC  H3   107.28  3.000
 UCW  H4   CAC  CAK  109.28  3.000
 UCW  H3   CAC  CAK  111.32  3.000
 UCW  H4   CAC  CAD  109.60  3.000
 UCW  H3   CAC  CAD  107.67  3.000
 UCW  CAK  CAC  CAD  111.59  3.000
 UCW  H5   CAK  CAZ  107.69  3.000
 UCW  H5   CAK  NAJ  109.96  3.000
 UCW  CAZ  CAK  NAJ  111.73  3.000
 UCW  H5   CAK  CAC  107.40  3.000
 UCW  CAZ  CAK  CAC  108.00  3.000
 UCW  NAJ  CAK  CAC  111.87  3.000
 UCW  CAI  NAJ  CAY  109.41  3.000
 UCW  CAI  NAJ  CAK  112.26  3.000
 UCW  CAY  NAJ  CAK  112.41  3.000
 UCW  H9   CAY  H8   107.61  3.000
 UCW  H9   CAY  H7   106.95  3.000
 UCW  H8   CAY  H7   107.81  3.000
 UCW  H9   CAY  NAJ  109.40  3.000
 UCW  H8   CAY  NAJ  113.24  3.000
 UCW  H7   CAY  NAJ  111.57  3.000
 UCW  H12  CAI  H11  107.59  3.000
 UCW  H12  CAI  H10  107.75  3.000
 UCW  H11  CAI  H10  107.02  3.000
 UCW  H12  CAI  NAJ  113.17  3.000
 UCW  H11  CAI  NAJ  109.46  3.000
 UCW  H10  CAI  NAJ  111.58  3.000
 UCW  H14  CAZ  H13  107.37  3.000
 UCW  H14  CAZ  CBA  107.55  3.000
 UCW  H13  CAZ  CBA  109.46  3.000
 UCW  H14  CAZ  CAK  111.44  3.000
 UCW  H13  CAZ  CAK  109.06  3.000
 UCW  CBA  CAZ  CAK  111.84  3.000
 UCW  H16  CBA  H15  106.68  3.000
 UCW  H16  CBA  NAL  111.48  3.000
 UCW  H15  CBA  NAL  108.89  3.000
 UCW  H16  CBA  CAZ  109.12  3.000
 UCW  H15  CBA  CAZ  109.07  3.000
 UCW  NAL  CBA  CAZ  111.45  3.000
 UCW  CAM  NAL  CBA  112.18  3.000
 UCW  CAM  NAL  CAD  112.64  3.000
 UCW  CBA  NAL  CAD  109.76  3.000
 UCW  H19  CAM  H18  106.63  3.000
 UCW  H19  CAM  CAN  109.68  3.000
 UCW  H18  CAM  CAN  107.79  3.000
 UCW  H19  CAM  NAL  112.59  3.000
 UCW  H18  CAM  NAL  108.65  3.000
 UCW  CAN  CAM  NAL  111.27  3.000
 UCW  NAP  NAO  CAN  120.43  3.000
 UCW  NAP  NAO  C6   111.38  3.000
 UCW  CAN  NAO  C6   127.89  3.000
 UCW  CAQ  NAP  NAO  107.61  3.000
 UCW  H22  C2   N3   115.24  3.000
 UCW  H22  C2   N1   116.16  3.000
 UCW  N3   C2   N1   128.59  3.000
 UCW  H24  NBI  H23  117.92  3.000
 UCW  H24  NBI  C4   122.10  3.000
 UCW  H23  NBI  C4   119.42  3.000
 UCW  CAR  CAQ  NAP  120.85  3.000
 UCW  CAR  CAQ  C5   129.35  3.000
 UCW  NAP  CAQ  C5   109.80  3.000
 UCW  CBD  CAR  CAE  119.43  3.000
 UCW  CAE  CAR  CAQ  119.36  3.000
 UCW  CBD  CAR  CAQ  121.18  3.000
 UCW  H25  CAE  CAF  120.30  3.000
 UCW  H25  CAE  CAR  119.11  3.000
 UCW  CAF  CAE  CAR  120.57  3.000
 UCW  CAS  CAF  OAB  115.82  3.000
 UCW  OAB  CAF  CAE  124.33  3.000
 UCW  CAS  CAF  CAE  119.84  3.000
 UCW  CAA  OAB  CAF  118.74  3.000
 UCW  H28  CAA  H27  108.96  3.000
 UCW  H28  CAA  H26  108.88  3.000
 UCW  H27  CAA  H26  108.89  3.000
 UCW  H28  CAA  OAB  111.82  3.000
 UCW  H27  CAA  OAB  111.77  3.000
 UCW  H26  CAA  OAB  106.41  3.000
 UCW  H29  CBD  CBE  119.68  3.000
 UCW  H29  CBD  CAR  120.21  3.000
 UCW  CBE  CBD  CAR  120.11  3.000
 UCW  H30  CBE  CAS  119.65  3.000
 UCW  H30  CBE  CBD  119.39  3.000
 UCW  CAS  CBE  CBD  120.96  3.000
 UCW  NAT  CAS  CBE  122.61  3.000
 UCW  NAT  CAS  CAF  118.31  3.000
 UCW  CBE  CAS  CAF  119.05  3.000
 UCW  H31  NAT  CAU  116.89  3.000
 UCW  H31  NAT  CAS  117.28  3.000
 UCW  CAU  NAT  CAS  124.55  3.000
 UCW  OAV  CAU  OAG  126.48  3.000
 UCW  OAV  CAU  NAT  108.92  3.000
 UCW  OAG  CAU  NAT  124.60  3.000
 UCW  CAW  OAV  CAU  123.01  3.000
 UCW  CAX  CAW  CAH  109.82  3.000
 UCW  CAH  CAW  CBF  109.84  3.000
 UCW  CAX  CAW  CBF  111.94  3.000
 UCW  CAH  CAW  OAV  102.89  3.000
 UCW  CBF  CAW  OAV  110.97  3.000
 UCW  CAX  CAW  OAV  111.02  3.000
 UCW  H34  CBF  H33  107.77  3.000
 UCW  H34  CBF  H32  108.73  3.000
 UCW  H33  CBF  H32  107.55  3.000
 UCW  H34  CBF  CAW  112.57  3.000
 UCW  H33  CBF  CAW  109.03  3.000
 UCW  H32  CBF  CAW  111.03  3.000
 UCW  H37  CAH  H36  107.84  3.000
 UCW  H37  CAH  H35  107.88  3.000
 UCW  H36  CAH  H35  108.47  3.000
 UCW  H37  CAH  CAW  109.73  3.000
 UCW  H36  CAH  CAW  111.43  3.000
 UCW  H35  CAH  CAW  111.36  3.000
 UCW  H40  CAX  H39  108.76  3.000
 UCW  H40  CAX  H38  107.67  3.000
 UCW  H39  CAX  H38  107.49  3.000
 UCW  H40  CAX  CAW  112.74  3.000
 UCW  H39  CAX  CAW  111.00  3.000
 UCW  H38  CAX  CAW  108.99  3.000
 UCW  H21  CAN  H20  107.76  3.000
 UCW  H21  CAN  NAO  107.77  3.000
 UCW  H20  CAN  NAO  107.89  3.000
 UCW  H21  CAN  CAM  109.89  3.000
 UCW  H20  CAN  CAM  111.99  3.000
 UCW  NAO  CAN  CAM  111.37  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
 UCW  CONST_01  NAO  C6   C5   C4    180.00   0.0  0
 UCW  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 UCW  CONST_03  NAP  CAQ  C5   C4    180.00   0.0  0
 UCW  CONST_04  CAR  CAQ  C5   C4      0.00   0.0  0
 UCW  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 UCW  CONST_06  NAP  NAO  C6   C5      0.00   0.0  0
 UCW  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 UCW  CONST_08  NAO  NAP  CAQ  C5      0.00   0.0  0
 UCW  CONST_11  C2   N3   C4   C5      0.00   0.0  0
 UCW  CONST_12  CAQ  NAP  NAO  C6      0.00   0.0  0
 UCW  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 UCW  CONST_14  NAP  CAQ  C5   C6      0.00   0.0  0
 UCW  CONST_15  CAR  CAQ  C5   C6    180.00   0.0  0
 UCW  CONST_16  N3   C4   C5   C6      0.00   0.0  0
 UCW  CONST_17  NAP  NAO  C6   N1    180.00   0.0  0
 UCW  CONST_18  CAQ  C5   C6   N1    180.00   0.0  0
 UCW  CONST_19  CAQ  C5   C4   N3    180.00   0.0  0
 UCW  CONST_20  CAR  CAQ  NAP  NAO   180.00   0.0  0
 UCW  CONST_21  C2   N1   C6   NAO   180.00   0.0  0
 UCW  CONST_22  CAQ  C5   C6   NAO     0.00   0.0  0
 UCW  CONST_25  CBE  CBD  CAR  CAQ   180.00   0.0  0
 UCW  CONST_26  CAF  CAE  CAR  CAQ   180.00   0.0  0
 UCW  CONST_27  CAS  CBE  CBD  CAR     0.00   0.0  0
 UCW  CONST_28  CAS  CAF  CAE  CAR     0.00   0.0  0
 UCW  CONST_29  CBE  CBD  CAR  CAE     0.00   0.0  0
 UCW  CONST_30  CBE  CAS  CAF  CAE     0.00   0.0  0
 UCW  CONST_31  CBD  CAR  CAE  CAF     0.00   0.0  0
 UCW  CONST_32  CBD  CBE  CAS  CAF     0.00   0.0  0
 UCW  CONST_33  CAN  NAO  C6   C5    180.00   0.0  0
 UCW  CONST_34  NBI  C4   C5   C6    180.00   0.0  0
 UCW  CONST_35  CAN  NAO  C6   N1      0.00   0.0  0
 UCW  CONST_36  CAQ  NAP  NAO  CAN   180.00   0.0  0
 UCW  CONST_37  NBI  C4   N3   C2    180.00   0.0  0
 UCW  CONST_38  CAQ  C5   C4   NBI     0.00   0.0  0
 UCW  CONST_39  OAB  CAF  CAE  CAR   180.00   0.0  0
 UCW  CONST_40  NAT  CAS  CAF  CAE   180.00   0.0  0
 UCW  CONST_41  CBE  CAS  CAF  OAB   180.00   0.0  0
 UCW  CONST_42  NAT  CAS  CBE  CBD   180.00   0.0  0
 UCW  CONST_43  H22  C2   N3   C4    180.00   0.0  0
 UCW  CONST_44  H22  C2   N1   C6    180.00   0.0  0
 UCW  CONST_45  H29  CBD  CAR  CAQ     0.00   0.0  0
 UCW  CONST_46  H25  CAE  CAR  CAQ     0.00   0.0  0
 UCW  CONST_47  H30  CBE  CBD  CAR   180.00   0.0  0
 UCW  CONST_48  H29  CBD  CAR  CAE   180.00   0.0  0
 UCW  CONST_49  H30  CBE  CAS  CAF   180.00   0.0  0
 UCW  CONST_50  H25  CAE  CAR  CBD   180.00   0.0  0
 UCW  CONST_51  H29  CBD  CBE  CAS   180.00   0.0  0
 UCW  CONST_52  H25  CAE  CAF  CAS   180.00   0.0  0
 UCW  CONST_55  H23  NBI  C4   C5    180.00   0.0  0
 UCW  CONST_56  H24  NBI  C4   C5      0.00   0.0  0
 UCW  CONST_57  H23  NBI  C4   N3      0.00   0.0  0
 UCW  CONST_58  H24  NBI  C4   N3    180.00   0.0  0
 UCW  CONST_61  OAG  CAU  NAT  CAS     0.00   0.0  0
 UCW  CONST_62  OAV  CAU  NAT  CAS   180.00   0.0  0
 UCW  Var_01    CAZ  CBA  NAL  CAD   -59.97  30.0  1
 UCW  Var_02    CBA  NAL  CAD  CAC    60.28  30.0  1
 UCW  Var_03    NAL  CAD  CAC  CAK   -57.99  30.0  1
 UCW  Var_04    NAL  CBA  CAZ  CAK    57.56  30.0  1
 UCW  Var_05    CAM  NAL  CAD  CAC  -173.96  30.0  1
 UCW  Var_06    CAM  NAL  CBA  CAZ   174.01  30.0  1
 UCW  Var_07    H15  CBA  NAL  CAD   179.67  30.0  1
 UCW  Var_08    H16  CBA  NAL  CAD    62.23  30.0  1
 UCW  Var_09    H1   CAD  CAC  CAK    65.01  30.0  1
 UCW  Var_10    H2   CAD  CAC  CAK  -179.20  30.0  1
 UCW  Var_11    H15  CBA  CAZ  CAK   177.81  30.0  1
 UCW  Var_12    H16  CBA  CAZ  CAK   -66.00  30.0  1
 UCW  Var_13    H1   CAD  NAL  CBA   -61.76  30.0  1
 UCW  Var_14    H2   CAD  NAL  CBA  -179.17  30.0  1
 UCW  Var_15    H3   CAC  CAD  NAL   179.57  30.0  1
 UCW  Var_16    H4   CAC  CAD  NAL    63.19  30.0  1
 UCW  Var_17    H13  CAZ  CBA  NAL   -63.42  30.0  1
 UCW  Var_18    H14  CAZ  CBA  NAL  -179.77  30.0  1
 UCW  Var_19    CAM  CAN  NAO  C6    -99.51  30.0  2
 UCW  Var_20    CAN  CAM  NAL  CAD    78.03  30.0  3
 UCW  Var_21    CAN  CAM  NAL  CBA  -157.53  30.0  3
 UCW  Var_22    NAO  CAN  CAM  NAL   179.59  30.0  2
 UCW  Var_23    NAP  NAO  CAN  CAM    73.60  30.0  2
 UCW  Var_24    CAA  OAB  CAF  CAE     0.10  30.0  2
 UCW  Var_25    CAS  CAF  OAB  CAA  -179.07  30.0  3
 UCW  Var_26    H20  CAN  NAO  C6    137.20  30.0  2
 UCW  Var_27    H21  CAN  NAO  C6     21.09  30.0  2
 UCW  Var_28    H18  CAM  NAL  CAD  -163.45  30.0  3
 UCW  Var_29    H19  CAM  NAL  CAD   -45.57  30.0  3
 UCW  Var_30    H18  CAM  NAL  CBA   -39.01  30.0  3
 UCW  Var_31    H19  CAM  NAL  CBA    78.87  30.0  3
 UCW  Var_32    H1   CAD  NAL  CAM    64.00  30.0  1
 UCW  Var_33    H2   CAD  NAL  CAM   -53.41  30.0  1
 UCW  Var_34    H15  CBA  NAL  CAM    53.64  30.0  1
 UCW  Var_35    H16  CBA  NAL  CAM   -63.79  30.0  1
 UCW  Var_36    H20  CAN  NAO  NAP   -49.70  30.0  2
 UCW  Var_37    H21  CAN  NAO  NAP  -165.81  30.0  2
 UCW  Var_38    H7   CAY  NAJ  CAK   -65.00  30.0  3
 UCW  Var_39    H8   CAY  NAJ  CAK    56.86  30.0  3
 UCW  Var_40    H9   CAY  NAJ  CAK   176.87  30.0  3
 UCW  Var_41    H10  CAI  NAJ  CAK    65.14  30.0  3
 UCW  Var_42    H11  CAI  NAJ  CAK  -176.59  30.0  3
 UCW  Var_43    H12  CAI  NAJ  CAK   -56.59  30.0  3
 UCW  Var_44    H20  CAN  CAM  NAL   -59.49  30.0  2
 UCW  Var_45    H21  CAN  CAM  NAL    60.24  30.0  2
 UCW  Var_46    H18  CAM  CAN  NAO    60.55  30.0  3
 UCW  Var_47    H19  CAM  CAN  NAO   -55.17  30.0  3
 UCW  Var_48    H26  CAA  OAB  CAF  -179.66  30.0  3
 UCW  Var_49    H27  CAA  OAB  CAF   -60.90  30.0  3
 UCW  Var_50    H28  CAA  OAB  CAF    61.57  30.0  3
 UCW  Var_51    CAW  OAV  CAU  NAT   179.00  30.0  3
 UCW  Var_52    CAX  CAW  OAV  CAU   -61.94  30.0  3
 UCW  Var_53    CBF  CAW  OAV  CAU    63.22  30.0  3
 UCW  Var_54    CAH  CAW  OAV  CAU  -179.36  30.0  3
 UCW  Var_55    CAW  OAV  CAU  OAG    -0.83  30.0  3
 UCW  Var_56    H10  CAI  NAJ  CAY  -169.35  30.0  3
 UCW  Var_57    H11  CAI  NAJ  CAY   -51.07  30.0  3
 UCW  Var_58    H12  CAI  NAJ  CAY    68.92  30.0  3
 UCW  Var_59    H7   CAY  NAJ  CAI   169.57  30.0  3
 UCW  Var_60    H8   CAY  NAJ  CAI   -68.57  30.0  3
 UCW  Var_61    H9   CAY  NAJ  CAI    51.44  30.0  3
 UCW  Var_62    H31  NAT  CAU  OAG  -170.92  30.0  2
 UCW  Var_63    H31  NAT  CAU  OAV     9.25  30.0  2
 UCW  Var_64    H38  CAX  CAW  OAV  -169.18  30.0  3
 UCW  Var_65    H39  CAX  CAW  OAV   -50.98  30.0  3
 UCW  Var_66    H40  CAX  CAW  OAV    71.32  30.0  3
 UCW  Var_67    H32  CBF  CAW  OAV    51.78  30.0  3
 UCW  Var_68    H33  CBF  CAW  OAV   170.09  30.0  3
 UCW  Var_69    H34  CBF  CAW  OAV   -70.38  30.0  3
 UCW  Var_70    H35  CAH  CAW  OAV   -60.22  30.0  3
 UCW  Var_71    H36  CAH  CAW  OAV    61.05  30.0  3
 UCW  Var_72    H37  CAH  CAW  OAV  -179.59  30.0  3
 UCW  Var_73    H38  CAX  CAW  CBF    66.21  30.0  3
 UCW  Var_74    H39  CAX  CAW  CBF  -175.60  30.0  3
 UCW  Var_75    H40  CAX  CAW  CBF   -53.29  30.0  3
 UCW  Var_76    H35  CAH  CAW  CBF    58.00  30.0  3
 UCW  Var_77    H36  CAH  CAW  CBF   179.26  30.0  3
 UCW  Var_78    H37  CAH  CAW  CBF   -61.38  30.0  3
 UCW  Var_79    H38  CAX  CAW  CAH   -56.07  30.0  3
 UCW  Var_80    H39  CAX  CAW  CAH    62.13  30.0  3
 UCW  Var_81    H40  CAX  CAW  CAH  -175.57  30.0  3
 UCW  Var_82    H32  CBF  CAW  CAH   -61.31  30.0  3
 UCW  Var_83    H33  CBF  CAW  CAH    57.00  30.0  3
 UCW  Var_84    H34  CBF  CAW  CAH   176.53  30.0  3
 UCW  Var_85    H32  CBF  CAW  CAX   176.42  30.0  3
 UCW  Var_86    H33  CBF  CAW  CAX   -65.27  30.0  3
 UCW  Var_87    H34  CBF  CAW  CAX    54.26  30.0  3
 UCW  Var_88    H35  CAH  CAW  CAX  -178.49  30.0  3
 UCW  Var_89    H36  CAH  CAW  CAX   -57.22  30.0  3
 UCW  Var_90    H37  CAH  CAW  CAX    62.14  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
 UCW  chir_01  CAK  NAJ  CAC  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
 UCW  plan-1  CAQ  0.020
 UCW  plan-1  CAR  0.020
 UCW  plan-1  CAE  0.020
 UCW  plan-1  CAF  0.020
 UCW  plan-1  OAB  0.020
 UCW  plan-1  CBD  0.020
 UCW  plan-1  CBE  0.020
 UCW  plan-1  CAS  0.020
 UCW  plan-1  NAT  0.020
 UCW  plan-1  H25  0.020
 UCW  plan-1  H29  0.020
 UCW  plan-1  H30  0.020
 UCW  plan-2  C4   0.020
 UCW  plan-2  C5   0.020
 UCW  plan-2  C6   0.020
 UCW  plan-2  N1   0.020
 UCW  plan-2  N3   0.020
 UCW  plan-2  NAO  0.020
 UCW  plan-2  NAP  0.020
 UCW  plan-2  C2   0.020
 UCW  plan-2  NBI  0.020
 UCW  plan-2  CAQ  0.020
 UCW  plan-2  CAR  0.020
 UCW  plan-2  H22  0.020
 UCW  plan-2  CAN  0.020
 UCW  plan-3  C4   0.020
 UCW  plan-3  NBI  0.020
 UCW  plan-3  H23  0.020
 UCW  plan-3  H24  0.020
 UCW  plan-4  CAS  0.020
 UCW  plan-4  NAT  0.020
 UCW  plan-4  CAU  0.020
 UCW  plan-4  H31  0.020
 UCW  plan-5  NAT  0.020
 UCW  plan-5  CAU  0.020
 UCW  plan-5  OAG  0.020
 UCW  plan-5  OAV  0.020

