# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 20:47:45 2022
#   Inital geometry file: a 199 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O
#
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
 8U5  8U5  "E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide"
  ligand  88  42  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8U5
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
 8U5  CAK  C   CH2   0  -0.420  138.7465  155.2086  67.8377
 8U5  CAL  C   CH1   0  -0.258  138.5670  155.3894  69.3383
 8U5  CAM  C   CH2   0  -0.497  139.3449  154.2871  70.0512
 8U5  CBP  C   CH2   0  -0.401  138.9831  156.8017  69.7538
 8U5  CAQ  C   CH1   0  -0.246  140.3973  157.1858  69.3231
 8U5  CAR  C   CH3   0  -0.654  140.6831  158.6494  69.6319
 8U5  CAP  C   CH2   0  -0.399  140.5906  156.8876  67.8397
 8U5  CAJ  C   CH1   0  -0.380  140.2140  155.4381  67.4874
 8U5  CAH  C   CR6   0  -0.007  141.0916  154.4326  68.2051
 8U5  CAG  C   CR6   0   0.164  140.6751  153.9115  69.4446
 8U5  NAN  N   N     0  -0.495  141.3773  153.0589  70.1629
 8U5  CAF  C   CR66  0   0.154  142.5262  152.5923  69.6468
 8U5  CAA  C   CR16  0  -0.266  143.2143  151.6049  70.3951
 8U5  CAB  C   CR6   0  -0.051  144.3315  151.0153  69.8834
 8U5  CL   CL  CL    0  -0.129  145.1585  149.7922  70.7914
 8U5  CAC  C   CR16  0  -0.223  144.8227  151.3618  68.6132
 8U5  CAD  C   CR16  0  -0.300  144.1876  152.3403  67.8987
 8U5  CAE  C   CR66  0   0.041  143.0470  153.0119  68.3965
 8U5  CAI  C   CR6   0   0.389  142.3374  154.0423  67.6953
 8U5  NAT  N   NH1   0  -0.686  142.7982  154.5997  66.5399
 8U5  CAS  C   CH2   0  -0.342  144.1757  154.8876  66.1555
 8U5  CAU  C   CH2   0  -0.445  145.0520  155.5073  67.2387
 8U5  CAV  C   CH2   0  -0.421  144.4612  156.7678  67.8532
 8U5  CAW  C   CH2   0  -0.403  145.4477  157.5227  68.7322
 8U5  CBO  C   CH2   0  -0.414  144.8493  158.7872  69.3330
 8U5  CBN  C   CH2   0  -0.415  145.8419  159.5937  70.1580
 8U5  CBM  C   CH2   0  -0.425  145.2358  160.8718  70.7249
 8U5  CBL  C   CH2   0  -0.425  146.2066  161.7147  71.5467
 8U5  CBK  C   CH2   0  -0.578  147.3260  162.3209  70.7046
 8U5  CAX  C   C     0   0.555  148.2889  163.1602  71.5150
 8U5  OAY  O   O     0  -0.490  148.7137  162.7983  72.6033
 8U5  NAZ  N   NH1   0  -0.641  148.6682  164.3162  70.9363
 8U5  CBA  C   CH2   0  -0.324  149.6410  165.2102  71.5057
 8U5  CBB  C   CR6   0   0.076  149.0860  166.2360  72.4692
 8U5  CBC  C   CR16  0  -0.419  149.9678  167.1915  72.9844
 8U5  CBG  C   CR16  0  -0.318  147.7634  166.2684  72.8630
 8U5  CBF  C   CR16  0  -0.362  147.3240  167.2334  73.7691
 8U5  CBE  C   CR6   0   0.257  148.1934  168.1738  74.2872
 8U5  OBH  O   OH1   0  -0.626  147.8307  169.1275  75.1718
 8U5  CBD  C   CR6   0   0.337  149.5418  168.1562  73.8815
 8U5  OBI  O   O2    0  -0.464  150.3260  169.1119  74.4180
 8U5  CBJ  C   CH3   0  -0.436  151.6792  169.1635  74.0198
 8U5  H1   H   HCH2  0   0.234  138.1266  155.9214  67.2864
 8U5  H2   H   HCH2  0   0.236  138.4314  154.2070  67.5305
 8U5  H3   H   HCH1  0   0.236  137.5113  155.2683  69.5969
 8U5  H4   H   HCH2  0   0.249  139.5020  154.5369  71.1042
 8U5  H5   H   HCH2  0   0.258  138.7390  153.3749  70.0550
 8U5  H6   H   HCH2  0   0.212  138.2800  157.5128  69.3036
 8U5  H7   H   HCH2  0   0.224  138.8816  156.9134  70.8379
 8U5  H8   H   HCH1  0   0.222  141.1147  156.5812  69.8909
 8U5  H9   H   HCH3  0   0.223  140.5746  158.8571  70.6980
 8U5  H10  H   HCH3  0   0.228  141.6977  158.9268  69.3404
 8U5  H11  H   HCH3  0   0.213  139.9926  159.3039  69.0947
 8U5  H12  H   HCH2  0   0.237  141.6200  157.1039  67.5438
 8U5  H13  H   HCH2  0   0.221  139.9543  157.5594  67.2515
 8U5  H14  H   HCH1  0   0.244  140.3100  155.3062  66.4042
 8U5  H15  H   HCR6  0   0.271  142.8115  151.3213  71.3584
 8U5  H16  H   HCR6  0   0.276  145.6862  150.8570  68.2028
 8U5  H17  H   HCR6  0   0.268  144.5751  152.5634  66.9179
 8U5  H18  H   HNH1  0   0.400  142.1611  155.2640  66.1368
 8U5  H19  H   HCH2  0   0.250  144.6661  154.0108  65.7301
 8U5  H20  H   HCH2  0   0.261  144.0921  155.5977  65.3322
 8U5  H21  H   HCH2  0   0.232  145.2722  154.7812  68.0253
 8U5  H22  H   HCH2  0   0.233  146.0120  155.7411  66.7680
 8U5  H23  H   HCH2  0   0.209  144.1080  157.4318  67.0558
 8U5  H24  H   HCH2  0   0.223  143.5779  156.5096  68.4458
 8U5  H25  H   HCH2  0   0.209  145.8023  156.8672  69.5350
 8U5  H26  H   HCH2  0   0.208  146.3324  157.7866  68.1425
 8U5  H27  H   HCH2  0   0.205  144.4577  159.4180  68.5269
 8U5  H28  H   HCH2  0   0.212  143.9863  158.5200  69.9528
 8U5  H29  H   HCH2  0   0.209  146.2223  158.9776  70.9802
 8U5  H30  H   HCH2  0   0.213  146.7080  159.8321  69.5324
 8U5  H31  H   HCH2  0   0.210  144.8341  161.4783  69.9056
 8U5  H32  H   HCH2  0   0.222  144.3795  160.6080  71.3532
 8U5  H33  H   HCH2  0   0.222  146.6344  161.1049  72.3458
 8U5  H34  H   HCH2  0   0.230  145.6531  162.5216  72.0348
 8U5  H35  H   HCH2  0   0.244  146.8977  162.9027  69.8846
 8U5  H36  H   HCH2  0   0.266  147.9189  161.5288  70.2369
 8U5  H37  H   HNH1  0   0.401  148.2556  164.5741  70.0553
 8U5  H38  H   HCH2  0   0.256  150.4119  164.6217  72.0078
 8U5  H39  H   HCH2  0   0.265  150.1386  165.7229  70.6807
 8U5  H40  H   HCR6  0   0.272  151.0034  167.1643  72.6668
 8U5  H41  H   HCR6  0   0.241  147.0512  165.5535  72.4730
 8U5  H42  H   HCR6  0   0.265  146.2828  167.2467  74.0729
 8U5  H43  H   HOH1  0   0.471  146.8948  169.0403  75.3854
 8U5  H44  H   HCH3  0   0.258  152.1261  170.0012  74.5499
 8U5  H45  H   HCH3  0   0.226  152.2208  168.2514  74.2851
 8U5  H46  H   HCH3  0   0.226  151.7839  169.3321  72.9443

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
 8U5  CAS  NAT  single    1.459  0.020  1.459
 8U5  CAS  CAU  single    1.525  0.020  1.525
 8U5  NAT  CAI  single    1.363  0.020  1.363
 8U5  CAV  CAU  single    1.522  0.020  1.522
 8U5  CAV  CAW  single    1.522  0.020  1.522
 8U5  CAK  CAJ  single    1.526  0.020  1.526
 8U5  CAK  CAL  single    1.522  0.020  1.522
 8U5  CAJ  CAP  single    1.539  0.020  1.539
 8U5  CAJ  CAH  single    1.515  0.020  1.515
 8U5  CAW  CBO  single    1.523  0.020  1.523
 8U5  CBO  CBN  single    1.522  0.020  1.522
 8U5  CAI  CAH  aromatic  1.401  0.020  1.401
 8U5  CAI  CAE  aromatic  1.434  0.020  1.434
 8U5  CAP  CAQ  single    1.525  0.020  1.525
 8U5  CAH  CAG  aromatic  1.408  0.020  1.408
 8U5  CAD  CAE  aromatic  1.414  0.020  1.414
 8U5  CAD  CAC  aromatic  1.368  0.020  1.368
 8U5  CAL  CAM  single    1.526  0.020  1.526
 8U5  CAL  CBP  single    1.530  0.020  1.530
 8U5  CBN  CBM  single    1.524  0.020  1.524
 8U5  CAE  CAF  aromatic  1.418  0.020  1.418
 8U5  CBK  CAX  single    1.513  0.020  1.513
 8U5  CBK  CBL  single    1.526  0.020  1.526
 8U5  CAG  CAM  single    1.509  0.020  1.509
 8U5  CAG  NAN  aromatic  1.318  0.020  1.318
 8U5  OAY  CAX  double    1.223  0.020  1.223
 8U5  CBM  CBL  single    1.526  0.020  1.526
 8U5  CAQ  CBP  single    1.527  0.020  1.527
 8U5  CAQ  CAR  single    1.523  0.020  1.523
 8U5  CAC  CAB  aromatic  1.405  0.020  1.405
 8U5  CAX  NAZ  single    1.347  0.020  1.347
 8U5  CAF  NAN  aromatic  1.343  0.020  1.343
 8U5  CAF  CAA  aromatic  1.417  0.020  1.417
 8U5  CAB  CAA  aromatic  1.363  0.020  1.363
 8U5  CAB  CL   single    1.733  0.020  1.733
 8U5  NAZ  CBA  single    1.439  0.020  1.439
 8U5  CBA  CBB  single    1.513  0.020  1.513
 8U5  CBB  CBC  aromatic  1.399  0.020  1.399
 8U5  CBB  CBG  aromatic  1.380  0.020  1.380
 8U5  CBC  CBD  aromatic  1.384  0.020  1.384
 8U5  CBG  CBF  aromatic  1.395  0.020  1.395
 8U5  CBJ  OBI  single    1.412  0.020  1.412
 8U5  CBD  OBI  single    1.348  0.020  1.348
 8U5  CBD  CBE  aromatic  1.408  0.020  1.408
 8U5  CBF  CBE  aromatic  1.382  0.020  1.382
 8U5  CBE  OBH  single    1.350  0.020  1.350
 8U5  CAK  H1   single    0.970  0.020  1.090
 8U5  CAK  H2   single    0.970  0.020  1.090
 8U5  CAL  H3   single    0.970  0.020  1.090
 8U5  CAM  H4   single    0.970  0.020  1.090
 8U5  CAM  H5   single    0.970  0.020  1.090
 8U5  CBP  H6   single    0.970  0.020  1.090
 8U5  CBP  H7   single    0.970  0.020  1.090
 8U5  CAQ  H8   single    0.970  0.020  1.090
 8U5  CAR  H9   single    0.970  0.020  1.090
 8U5  CAR  H10  single    0.970  0.020  1.090
 8U5  CAR  H11  single    0.970  0.020  1.090
 8U5  CAP  H12  single    0.970  0.020  1.090
 8U5  CAP  H13  single    0.970  0.020  1.090
 8U5  CAJ  H14  single    0.970  0.020  1.090
 8U5  CAA  H15  single    0.930  0.020  1.080
 8U5  CAC  H16  single    0.930  0.020  1.080
 8U5  CAD  H17  single    0.930  0.020  1.080
 8U5  NAT  H18  single    0.890  0.020  1.040
 8U5  CAS  H19  single    0.970  0.020  1.090
 8U5  CAS  H20  single    0.970  0.020  1.090
 8U5  CAU  H21  single    0.970  0.020  1.090
 8U5  CAU  H22  single    0.970  0.020  1.090
 8U5  CAV  H23  single    0.970  0.020  1.090
 8U5  CAV  H24  single    0.970  0.020  1.090
 8U5  CAW  H25  single    0.970  0.020  1.090
 8U5  CAW  H26  single    0.970  0.020  1.090
 8U5  CBO  H27  single    0.970  0.020  1.090
 8U5  CBO  H28  single    0.970  0.020  1.090
 8U5  CBN  H29  single    0.970  0.020  1.090
 8U5  CBN  H30  single    0.970  0.020  1.090
 8U5  CBM  H31  single    0.970  0.020  1.090
 8U5  CBM  H32  single    0.970  0.020  1.090
 8U5  CBL  H33  single    0.970  0.020  1.090
 8U5  CBL  H34  single    0.970  0.020  1.090
 8U5  CBK  H35  single    0.970  0.020  1.090
 8U5  CBK  H36  single    0.970  0.020  1.090
 8U5  NAZ  H37  single    0.860  0.020  1.020
 8U5  CBA  H38  single    0.970  0.020  1.090
 8U5  CBA  H39  single    0.970  0.020  1.090
 8U5  CBC  H40  single    0.930  0.020  1.080
 8U5  CBG  H41  single    0.930  0.020  1.080
 8U5  CBF  H42  single    0.930  0.020  1.080
 8U5  OBH  H43  single    0.850  0.020  0.980
 8U5  CBJ  H44  single    0.970  0.020  1.090
 8U5  CBJ  H45  single    0.970  0.020  1.090
 8U5  CBJ  H46  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
 8U5  H2   CAK  H1   106.97  3.000
 8U5  H2   CAK  CAJ  110.50  3.000
 8U5  H1   CAK  CAJ  109.35  3.000
 8U5  H2   CAK  CAL  110.59  3.000
 8U5  H1   CAK  CAL  110.65  3.000
 8U5  CAJ  CAK  CAL  108.77  3.000
 8U5  H3   CAL  CBP  107.49  3.000
 8U5  H3   CAL  CAM  107.55  3.000
 8U5  CBP  CAL  CAM  113.66  3.000
 8U5  H3   CAL  CAK  109.50  3.000
 8U5  CBP  CAL  CAK  110.21  3.000
 8U5  CAM  CAL  CAK  108.34  3.000
 8U5  H5   CAM  H4   105.46  3.000
 8U5  H5   CAM  CAG  106.36  3.000
 8U5  H4   CAM  CAG  108.49  3.000
 8U5  H5   CAM  CAL  108.74  3.000
 8U5  H4   CAM  CAL  110.98  3.000
 8U5  CAG  CAM  CAL  116.18  3.000
 8U5  H7   CBP  H6   106.31  3.000
 8U5  H7   CBP  CAQ  109.84  3.000
 8U5  H6   CBP  CAQ  108.35  3.000
 8U5  H7   CBP  CAL  109.76  3.000
 8U5  H6   CBP  CAL  108.22  3.000
 8U5  CAQ  CBP  CAL  114.04  3.000
 8U5  H8   CAQ  CAP  108.23  3.000
 8U5  H8   CAQ  CAR  107.59  3.000
 8U5  CAP  CAQ  CAR  111.18  3.000
 8U5  H8   CAQ  CBP  108.72  3.000
 8U5  CAR  CAQ  CBP  110.99  3.000
 8U5  CAP  CAQ  CBP  110.02  3.000
 8U5  H11  CAR  H10  107.69  3.000
 8U5  H11  CAR  H9   107.66  3.000
 8U5  H10  CAR  H9   107.74  3.000
 8U5  H11  CAR  CAQ  110.95  3.000
 8U5  H10  CAR  CAQ  111.38  3.000
 8U5  H9   CAR  CAQ  111.25  3.000
 8U5  H13  CAP  H12  106.27  3.000
 8U5  H13  CAP  CAJ  108.20  3.000
 8U5  H12  CAP  CAJ  110.80  3.000
 8U5  H13  CAP  CAQ  109.17  3.000
 8U5  H12  CAP  CAQ  110.12  3.000
 8U5  CAJ  CAP  CAQ  112.08  3.000
 8U5  H14  CAJ  CAH  109.74  3.000
 8U5  H14  CAJ  CAP  108.57  3.000
 8U5  CAH  CAJ  CAP  112.02  3.000
 8U5  H14  CAJ  CAK  107.05  3.000
 8U5  CAH  CAJ  CAK  110.39  3.000
 8U5  CAP  CAJ  CAK  108.93  3.000
 8U5  CAI  CAH  CAG  118.70  3.000
 8U5  CAG  CAH  CAJ  119.43  3.000
 8U5  CAI  CAH  CAJ  121.83  3.000
 8U5  NAN  CAG  CAH  124.19  3.000
 8U5  NAN  CAG  CAM  114.30  3.000
 8U5  CAH  CAG  CAM  121.50  3.000
 8U5  CAF  NAN  CAG  118.11  3.000
 8U5  CAE  CAF  CAA  119.57  3.000
 8U5  CAA  CAF  NAN  117.03  3.000
 8U5  CAE  CAF  NAN  123.38  3.000
 8U5  H15  CAA  CAB  121.74  3.000
 8U5  H15  CAA  CAF  118.16  3.000
 8U5  CAB  CAA  CAF  120.08  3.000
 8U5  CAC  CAB  CL   118.73  3.000
 8U5  CL   CAB  CAA  119.98  3.000
 8U5  CAC  CAB  CAA  121.28  3.000
 8U5  H16  CAC  CAD  120.43  3.000
 8U5  H16  CAC  CAB  120.48  3.000
 8U5  CAD  CAC  CAB  119.09  3.000
 8U5  H17  CAD  CAE  120.79  3.000
 8U5  H17  CAD  CAC  117.16  3.000
 8U5  CAE  CAD  CAC  122.03  3.000
 8U5  CAI  CAE  CAD  124.62  3.000
 8U5  CAD  CAE  CAF  117.78  3.000
 8U5  CAI  CAE  CAF  117.52  3.000
 8U5  NAT  CAI  CAE  122.75  3.000
 8U5  CAE  CAI  CAH  117.52  3.000
 8U5  NAT  CAI  CAH  119.67  3.000
 8U5  H18  NAT  CAS  111.25  3.000
 8U5  H18  NAT  CAI  113.33  3.000
 8U5  CAS  NAT  CAI  128.56  3.000
 8U5  H20  CAS  H19  105.27  3.000
 8U5  H20  CAS  CAU  108.40  3.000
 8U5  H19  CAS  CAU  110.20  3.000
 8U5  H20  CAS  NAT  104.78  3.000
 8U5  H19  CAS  NAT  111.63  3.000
 8U5  CAU  CAS  NAT  115.82  3.000
 8U5  H22  CAU  H21  105.94  3.000
 8U5  H22  CAU  CAV  109.71  3.000
 8U5  H21  CAU  CAV  109.75  3.000
 8U5  H22  CAU  CAS  106.58  3.000
 8U5  H21  CAU  CAS  110.92  3.000
 8U5  CAV  CAU  CAS  113.61  3.000
 8U5  H24  CAV  H23  106.06  3.000
 8U5  H24  CAV  CAW  109.12  3.000
 8U5  H23  CAV  CAW  109.18  3.000
 8U5  H24  CAV  CAU  109.66  3.000
 8U5  H23  CAV  CAU  109.46  3.000
 8U5  CAW  CAV  CAU  113.11  3.000
 8U5  H26  CAW  H25  106.09  3.000
 8U5  H26  CAW  CBO  109.25  3.000
 8U5  H25  CAW  CBO  109.57  3.000
 8U5  H26  CAW  CAV  109.40  3.000
 8U5  H25  CAW  CAV  109.65  3.000
 8U5  CBO  CAW  CAV  112.65  3.000
 8U5  H28  CBO  H27  105.96  3.000
 8U5  H28  CBO  CBN  109.65  3.000
 8U5  H27  CBO  CBN  109.07  3.000
 8U5  H28  CBO  CAW  109.28  3.000
 8U5  H27  CBO  CAW  109.16  3.000
 8U5  CBN  CBO  CAW  113.43  3.000
 8U5  H30  CBN  H29  106.06  3.000
 8U5  H30  CBN  CBM  110.15  3.000
 8U5  H29  CBN  CBM  109.30  3.000
 8U5  H30  CBN  CBO  108.76  3.000
 8U5  H29  CBN  CBO  109.59  3.000
 8U5  CBM  CBN  CBO  112.75  3.000
 8U5  H32  CBM  H31  106.01  3.000
 8U5  H32  CBM  CBL  108.77  3.000
 8U5  H31  CBM  CBL  109.28  3.000
 8U5  H32  CBM  CBN  108.82  3.000
 8U5  H31  CBM  CBN  109.38  3.000
 8U5  CBL  CBM  CBN  114.24  3.000
 8U5  H34  CBL  H33  106.47  3.000
 8U5  H34  CBL  CBK  108.93  3.000
 8U5  H33  CBL  CBK  109.76  3.000
 8U5  H34  CBL  CBM  109.03  3.000
 8U5  H33  CBL  CBM  109.56  3.000
 8U5  CBK  CBL  CBM  112.88  3.000
 8U5  H36  CBK  H35  106.08  3.000
 8U5  H36  CBK  CAX  106.60  3.000
 8U5  H35  CBK  CAX  110.86  3.000
 8U5  H36  CBK  CBL  110.23  3.000
 8U5  H35  CBK  CBL  109.75  3.000
 8U5  CAX  CBK  CBL  113.06  3.000
 8U5  NAZ  CAX  OAY  122.58  3.000
 8U5  NAZ  CAX  CBK  115.16  3.000
 8U5  OAY  CAX  CBK  122.24  3.000
 8U5  H37  NAZ  CBA  117.67  3.000
 8U5  H37  NAZ  CAX  118.72  3.000
 8U5  CBA  NAZ  CAX  123.61  3.000
 8U5  H39  CBA  H38  106.20  3.000
 8U5  H39  CBA  CBB  109.27  3.000
 8U5  H38  CBA  CBB  109.36  3.000
 8U5  H39  CBA  NAZ  107.52  3.000
 8U5  H38  CBA  NAZ  108.93  3.000
 8U5  CBB  CBA  NAZ  115.17  3.000
 8U5  CBG  CBB  CBC  118.88  3.000
 8U5  CBG  CBB  CBA  123.31  3.000
 8U5  CBC  CBB  CBA  117.81  3.000
 8U5  H40  CBC  CBD  120.10  3.000
 8U5  H40  CBC  CBB  118.52  3.000
 8U5  CBD  CBC  CBB  121.39  3.000
 8U5  H41  CBG  CBF  118.95  3.000
 8U5  H41  CBG  CBB  120.82  3.000
 8U5  CBF  CBG  CBB  120.23  3.000
 8U5  H42  CBF  CBE  119.38  3.000
 8U5  H42  CBF  CBG  119.53  3.000
 8U5  CBE  CBF  CBG  121.09  3.000
 8U5  CBD  CBE  OBH  117.05  3.000
 8U5  OBH  CBE  CBF  123.87  3.000
 8U5  CBD  CBE  CBF  119.08  3.000
 8U5  H43  OBH  CBE  110.00  3.000
 8U5  OBI  CBD  CBE  115.70  3.000
 8U5  CBE  CBD  CBC  119.34  3.000
 8U5  OBI  CBD  CBC  124.96  3.000
 8U5  CBJ  OBI  CBD  118.13  3.000
 8U5  H46  CBJ  H45  108.65  3.000
 8U5  H46  CBJ  H44  108.74  3.000
 8U5  H45  CBJ  H44  108.70  3.000
 8U5  H46  CBJ  OBI  112.02  3.000
 8U5  H45  CBJ  OBI  112.07  3.000
 8U5  H44  CBJ  OBI  106.54  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
 8U5  CONST_01  CAD  CAE  CAI  CAH   180.00   0.0  0
 8U5  CONST_02  CAF  CAE  CAI  CAH     0.00   0.0  0
 8U5  CONST_03  CAF  NAN  CAG  CAH     0.00   0.0  0
 8U5  CONST_04  CAE  CAI  CAH  CAG     0.00   0.0  0
 8U5  CONST_05  CAE  CAF  NAN  CAG     0.00   0.0  0
 8U5  CONST_06  CAA  CAF  NAN  CAG   180.00   0.0  0
 8U5  CONST_07  CAI  CAH  CAG  NAN     0.00   0.0  0
 8U5  CONST_08  CAI  CAE  CAF  NAN     0.00   0.0  0
 8U5  CONST_09  CAD  CAE  CAF  NAN   180.00   0.0  0
 8U5  CONST_10  CAB  CAA  CAF  NAN   180.00   0.0  0
 8U5  CONST_11  CAC  CAD  CAE  CAF     0.00   0.0  0
 8U5  CONST_12  CAC  CAB  CAA  CAF     0.00   0.0  0
 8U5  CONST_13  CAI  CAE  CAF  CAA   180.00   0.0  0
 8U5  CONST_14  CAD  CAE  CAF  CAA     0.00   0.0  0
 8U5  CONST_15  CAD  CAC  CAB  CAA     0.00   0.0  0
 8U5  CONST_16  CAE  CAD  CAC  CAB     0.00   0.0  0
 8U5  CONST_17  CAE  CAF  CAA  CAB     0.00   0.0  0
 8U5  CONST_18  CAI  CAE  CAD  CAC   180.00   0.0  0
 8U5  CONST_19  CBE  CBD  CBC  CBB     0.00   0.0  0
 8U5  CONST_20  CBE  CBF  CBG  CBB     0.00   0.0  0
 8U5  CONST_21  CBF  CBG  CBB  CBC     0.00   0.0  0
 8U5  CONST_22  CBF  CBE  CBD  CBC     0.00   0.0  0
 8U5  CONST_23  CBD  CBC  CBB  CBG     0.00   0.0  0
 8U5  CONST_24  CBD  CBE  CBF  CBG     0.00   0.0  0
 8U5  CONST_25  NAT  CAI  CAH  CAJ     0.00   0.0  0
 8U5  CONST_26  NAT  CAI  CAH  CAG   180.00   0.0  0
 8U5  CONST_27  NAT  CAI  CAE  CAF   180.00   0.0  0
 8U5  CONST_28  CL   CAB  CAA  CAF   180.00   0.0  0
 8U5  CONST_29  CAD  CAC  CAB  CL    180.00   0.0  0
 8U5  CONST_30  NAT  CAI  CAE  CAD     0.00   0.0  0
 8U5  CONST_31  CBD  CBC  CBB  CBA   180.00   0.0  0
 8U5  CONST_32  CBF  CBG  CBB  CBA   180.00   0.0  0
 8U5  CONST_33  OBI  CBD  CBC  CBB   180.00   0.0  0
 8U5  CONST_34  OBH  CBE  CBD  CBC   180.00   0.0  0
 8U5  CONST_35  OBH  CBE  CBF  CBG   180.00   0.0  0
 8U5  CONST_36  OBI  CBD  CBE  CBF   180.00   0.0  0
 8U5  CONST_37  H15  CAA  CAF  NAN     0.00   0.0  0
 8U5  CONST_38  H17  CAD  CAE  CAF   180.00   0.0  0
 8U5  CONST_39  H16  CAC  CAB  CAA   180.00   0.0  0
 8U5  CONST_40  H17  CAD  CAC  CAB   180.00   0.0  0
 8U5  CONST_41  H15  CAA  CAB  CAC   180.00   0.0  0
 8U5  CONST_42  H16  CAC  CAD  CAE   180.00   0.0  0
 8U5  CONST_43  H15  CAA  CAF  CAE   180.00   0.0  0
 8U5  CONST_44  H17  CAD  CAE  CAI     0.00   0.0  0
 8U5  CONST_45  H42  CBF  CBG  CBB   180.00   0.0  0
 8U5  CONST_46  H41  CBG  CBB  CBC   180.00   0.0  0
 8U5  CONST_47  H40  CBC  CBB  CBG   180.00   0.0  0
 8U5  CONST_48  H40  CBC  CBD  CBE   180.00   0.0  0
 8U5  CONST_49  H41  CBG  CBF  CBE   180.00   0.0  0
 8U5  CONST_50  H42  CBF  CBE  CBD   180.00   0.0  0
 8U5  CONST_53  H18  NAT  CAI  CAH     0.00   0.0  0
 8U5  CONST_54  H18  NAT  CAI  CAE   180.00   0.0  0
 8U5  CONST_55  CBA  NAZ  CAX  CBK   180.00   0.0  0
 8U5  CONST_56  CBA  NAZ  CAX  OAY     0.00   0.0  0
 8U5  CONST_57  H37  NAZ  CAX  CBK     0.00   0.0  0
 8U5  CONST_58  H37  NAZ  CAX  OAY   180.00   0.0  0
 8U5  Var_01    CAH  CAG  CAM  CAL    -7.54  30.0  1
 8U5  Var_02    NAN  CAG  CAM  CAL   173.29  30.0  1
 8U5  Var_03    H4   CAM  CAG  CAH  -133.35  30.0  1
 8U5  Var_04    H5   CAM  CAG  CAH   113.63  30.0  1
 8U5  Var_05    H4   CAM  CAG  NAN    47.47  30.0  1
 8U5  Var_06    H5   CAM  CAG  NAN   -65.55  30.0  1
 8U5  Var_07    CBC  CBB  CBA  NAZ  -175.69  30.0  2
 8U5  Var_08    CBG  CBB  CBA  NAZ     4.58  30.0  2
 8U5  Var_09    CBJ  OBI  CBD  CBC     1.57  30.0  2
 8U5  Var_10    CBJ  OBI  CBD  CBE  -178.37  30.0  2
 8U5  Var_11    H38  CBA  CBB  CBC    61.28  30.0  2
 8U5  Var_12    H39  CBA  CBB  CBC   -54.57  30.0  2
 8U5  Var_13    H38  CBA  CBB  CBG  -118.46  30.0  2
 8U5  Var_14    H39  CBA  CBB  CBG   125.69  30.0  2
 8U5  Var_15    CAU  CAS  NAT  CAI   -43.19  30.0  2
 8U5  Var_16    CBB  CBA  NAZ  CAX   -87.69  30.0  3
 8U5  Var_17    H19  CAS  NAT  CAI    84.01  30.0  2
 8U5  Var_18    H20  CAS  NAT  CAI  -162.56  30.0  2
 8U5  Var_19    H37  NAZ  CBA  CBB    92.56  30.0  2
 8U5  Var_20    H44  CBJ  OBI  CBD   179.24  30.0  3
 8U5  Var_21    H45  CBJ  OBI  CBD   -61.99  30.0  3
 8U5  Var_22    H46  CBJ  OBI  CBD    60.44  30.0  3
 8U5  Var_23    CAV  CAU  CAS  NAT   -54.07  30.0  3
 8U5  Var_24    CAW  CAV  CAU  CAS  -168.99  30.0  1
 8U5  Var_25    CBO  CAW  CAV  CAU   179.56  30.0  3
 8U5  Var_26    CBN  CBO  CAW  CAV  -177.05  30.0  3
 8U5  Var_27    CBM  CBN  CBO  CAW   178.67  30.0  3
 8U5  Var_28    CBL  CBM  CBN  CBO  -179.40  30.0  3
 8U5  Var_29    CBK  CBL  CBM  CBN    67.35  30.0  3
 8U5  Var_30    CAX  CBK  CBL  CBM   179.86  30.0  2
 8U5  Var_31    OAY  CAX  CBK  CBL    43.69  30.0  3
 8U5  Var_32    NAZ  CAX  CBK  CBL  -137.88  30.0  3
 8U5  Var_33    H21  CAU  CAS  NAT    70.11  30.0  3
 8U5  Var_34    H22  CAU  CAS  NAT  -175.01  30.0  3
 8U5  Var_35    H23  CAV  CAU  CAS   -47.01  30.0  1
 8U5  Var_36    H24  CAV  CAU  CAS    68.96  30.0  1
 8U5  Var_37    H18  NAT  CAS  CAU   105.39  30.0  3
 8U5  Var_38    H25  CAW  CAV  CAU   -58.12  30.0  3
 8U5  Var_39    H26  CAW  CAV  CAU    57.84  30.0  3
 8U5  Var_40    H19  CAS  CAU  CAV   178.02  30.0  1
 8U5  Var_41    H20  CAS  CAU  CAV    63.30  30.0  1
 8U5  Var_42    H27  CBO  CAW  CAV   -55.21  30.0  3
 8U5  Var_43    H28  CBO  CAW  CAV    60.26  30.0  3
 8U5  Var_44    H21  CAU  CAV  CAW    66.19  30.0  3
 8U5  Var_45    H22  CAU  CAV  CAW   -49.83  30.0  3
 8U5  Var_46    H29  CBN  CBO  CAW   -59.35  30.0  3
 8U5  Var_47    H30  CBN  CBO  CAW    56.19  30.0  3
 8U5  Var_48    H23  CAV  CAW  CBO    57.43  30.0  2
 8U5  Var_49    H24  CAV  CAW  CBO   -58.08  30.0  2
 8U5  Var_50    H31  CBM  CBN  CBO   -56.55  30.0  3
 8U5  Var_51    H32  CBM  CBN  CBO    58.85  30.0  3
 8U5  Var_52    H25  CAW  CBO  CBN    60.59  30.0  1
 8U5  Var_53    H26  CAW  CBO  CBN   -55.25  30.0  1
 8U5  Var_54    H33  CBL  CBM  CBN   -55.29  30.0  3
 8U5  Var_55    H34  CBL  CBM  CBN  -171.45  30.0  3
 8U5  Var_56    H27  CBO  CBN  CBM    56.77  30.0  2
 8U5  Var_57    H28  CBO  CBN  CBM   -58.85  30.0  2
 8U5  Var_58    H35  CBK  CBL  CBM    55.52  30.0  2
 8U5  Var_59    H36  CBK  CBL  CBM   -60.96  30.0  2
 8U5  Var_60    H29  CBN  CBM  CBL    58.46  30.0  1
 8U5  Var_61    H30  CBN  CBM  CBL   -57.70  30.0  1
 8U5  Var_62    H31  CBM  CBL  CBK   -55.55  30.0  2
 8U5  Var_63    H32  CBM  CBL  CBK  -170.87  30.0  2
 8U5  Var_64    H33  CBL  CBK  CAX   -57.61  30.0  3
 8U5  Var_65    H34  CBL  CBK  CAX    58.60  30.0  3
 8U5  Var_66    H38  CBA  NAZ  CAX    35.58  30.0  3
 8U5  Var_67    H39  CBA  NAZ  CAX   150.25  30.0  3
 8U5  Var_68    H35  CBK  CAX  OAY   167.42  30.0  2
 8U5  Var_69    H36  CBK  CAX  OAY   -77.57  30.0  2
 8U5  Var_70    H35  CBK  CAX  NAZ   -14.15  30.0  2
 8U5  Var_71    H36  CBK  CAX  NAZ   100.86  30.0  2

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
 8U5  chir_01  CAL  CAK  CAM  CBP  negativ
 8U5  chir_02  CAQ  CAR  CBP  CAP  negativ
 8U5  chir_03  CAJ  CAH  CAP  CAK  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
 8U5  plan-1  CBA  0.020
 8U5  plan-1  CBB  0.020
 8U5  plan-1  CBC  0.020
 8U5  plan-1  CBG  0.020
 8U5  plan-1  CBF  0.020
 8U5  plan-1  CBE  0.020
 8U5  plan-1  OBH  0.020
 8U5  plan-1  CBD  0.020
 8U5  plan-1  OBI  0.020
 8U5  plan-1  H40  0.020
 8U5  plan-1  H41  0.020
 8U5  plan-1  H42  0.020
 8U5  plan-2  CAM  0.020
 8U5  plan-2  CAJ  0.020
 8U5  plan-2  CAH  0.020
 8U5  plan-2  CAG  0.020
 8U5  plan-2  NAN  0.020
 8U5  plan-2  CAF  0.020
 8U5  plan-2  CAA  0.020
 8U5  plan-2  CAB  0.020
 8U5  plan-2  CL   0.020
 8U5  plan-2  CAC  0.020
 8U5  plan-2  CAD  0.020
 8U5  plan-2  CAE  0.020
 8U5  plan-2  CAI  0.020
 8U5  plan-2  NAT  0.020
 8U5  plan-2  H15  0.020
 8U5  plan-2  H16  0.020
 8U5  plan-2  H17  0.020
 8U5  plan-3  CBK  0.020
 8U5  plan-3  CAX  0.020
 8U5  plan-3  OAY  0.020
 8U5  plan-3  NAZ  0.020
 8U5  plan-3  CBA  0.020
 8U5  plan-3  H37  0.020
 8U5  plan-4  CAI  0.020
 8U5  plan-4  NAT  0.020
 8U5  plan-4  CAS  0.020
 8U5  plan-4  H18  0.020

