# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 10:35:40 2022
#   Inital geometry file: a 183 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C@@H]6C[C@@H](C=C(C)C6)c35)cc2)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
 8UE  8UE  "4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide"
  ligand  75  41  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8UE
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
 8UE  CAA  C   CH2   0  -0.496  89.4944  163.4539   98.8202
 8UE  CAB  C   CH1   0  -0.266  90.3953  162.4015   98.1551
 8UE  CAC  C   CH2   0  -0.423  90.5826  162.7460   96.6868
 8UE  CAD  C   CH2   0  -0.476  89.8401  160.9837   98.2728
 8UE  CAE  C   C     0   0.088  88.7090  160.7069   97.3252
 8UE  CAF  C   CH3   0  -0.714  87.9054  159.4694   97.5824
 8UE  CAG  C   C1    0  -0.228  88.4472  161.5190   96.3019
 8UE  CAH  C   CH1   0  -0.441  89.2080  162.7915   96.0260
 8UE  CAI  C   CR6   0   0.068  88.4181  163.9677   96.5590
 8UE  CAJ  C   CR6   0   0.161  88.5994  164.2821   97.9272
 8UE  NAK  N   N     0  -0.486  88.0526  165.3125   98.5276
 8UE  CAL  C   CR66  0   0.163  87.2411  166.1122   97.8108
 8UE  CAM  C   CR16  0  -0.263  86.6611  167.2159   98.4790
 8UE  CAN  C   CR6   0  -0.053  85.8053  168.0433   97.8120
 8UE  CL1  CL  CL    0  -0.125  85.0962  169.3965   98.6273
 8UE  CAP  C   CR16  0  -0.217  85.4706  167.8155   96.4674
 8UE  CAQ  C   CR16  0  -0.342  86.0339  166.7552   95.8102
 8UE  CAR  C   CR66  0   0.050  86.9489  165.8855   96.4464
 8UE  CAS  C   CR6   0   0.367  87.5809  164.7703   95.7934
 8UE  NAT  N   NH1   0  -0.701  87.3609  164.6093   94.4449
 8UE  CAU  C   CH2   0  -0.360  87.0711  163.3846   93.7293
 8UE  CBM  C   CR6   0   0.052  85.8798  162.5821   94.2049
 8UE  CBN  C   CR16  0  -0.270  84.9136  163.0817   95.0678
 8UE  CBO  C   CR16  0  -0.288  83.8603  162.2795   95.4913
 8UE  CBL  C   CR16  0  -0.268  85.7449  161.2703   93.7518
 8UE  CBK  C   CR16  0  -0.287  84.6909  160.4742   94.1654
 8UE  CBJ  C   CR6   0   0.112  83.7373  160.9663   95.0545
 8UE  CAV  C   CH2   0  -0.651  82.6448  160.0745   95.5822
 8UE  CAW  C   C     0   0.534  83.1849  159.2903   96.7676
 8UE  OAX  O   O     0  -0.481  83.9022  158.3136   96.6148
 8UE  NAY  N   NH1   0  -0.620  82.8583  159.7891   97.9734
 8UE  CAZ  C   CH2   0  -0.328  83.3421  159.2555   99.2197
 8UE  CBA  C   CR6   0   0.078  82.3731  158.3390   99.9320
 8UE  CBB  C   CR16  0  -0.419  82.6082  158.0495  101.2790
 8UE  CBC  C   CR16  0  -0.318  81.2878  157.7569   99.3026
 8UE  CBD  C   CR16  0  -0.329  80.4455  156.8936  100.0001
 8UE  CBE  C   CR6   0   0.267  80.6777  156.6002  101.3302
 8UE  OBF  O   OH1   0  -0.630  79.8447  155.7611  101.9810
 8UE  CBG  C   CR6   0   0.313  81.7774  157.1911  101.9778
 8UE  OBH  O   O2    0  -0.487  81.9174  156.8521  103.2780
 8UE  CBI  C   CH3   0  -0.430  83.0120  157.3761  104.0012
 8UE  H1   H   HCH2  0   0.260  88.8586  162.9825   99.5762
 8UE  H2   H   HCH2  0   0.258  90.1131  164.1653   99.3712
 8UE  H3   H   HCH1  0   0.246  91.3615  162.4219   98.6641
 8UE  H4   H   HCH2  0   0.241  91.2018  161.9923   96.1934
 8UE  H5   H   HCH2  0   0.240  91.0901  163.7071   96.5678
 8UE  H6   H   HCH2  0   0.242  90.6403  160.2566   98.0873
 8UE  H7   H   HCH2  0   0.236  89.5118  160.7952   99.3006
 8UE  H8   H   HCH3  0   0.232  87.4455  159.5013   98.5736
 8UE  H9   H   HCH3  0   0.234  87.1118  159.3374   96.8466
 8UE  H10  H   HCH3  0   0.232  88.5382  158.5782   97.5635
 8UE  H11  H   H     0   0.248  87.6127  161.2905   95.6492
 8UE  H12  H   HCH1  0   0.266  89.3590  162.9107   94.9528
 8UE  H13  H   HCR6  0   0.275  86.9118  167.3762   99.5193
 8UE  H14  H   HCR6  0   0.280  84.7704  168.4642   95.9599
 8UE  H15  H   HCR6  0   0.262  85.7312  166.6028   94.7827
 8UE  H16  H   HNH1  0   0.398  86.9212  165.4015   94.0106
 8UE  H17  H   HCH2  0   0.253  87.9394  162.7280   93.6878
 8UE  H18  H   HCH2  0   0.283  86.9011  163.6870   92.6941
 8UE  H19  H   HCR6  0   0.252  84.9679  164.1001   95.4292
 8UE  H20  H   HCR6  0   0.249  83.1268  162.6881   96.1768
 8UE  H21  H   HCR6  0   0.253  86.4871  160.8600   93.0757
 8UE  H22  H   HCR6  0   0.249  84.6132  159.4571   93.8010
 8UE  H23  H   HCH2  0   0.276  81.7716  160.6665   95.8610
 8UE  H24  H   HCH2  0   0.284  82.3305  159.3620   94.8187
 8UE  H25  H   HNH1  0   0.405  82.2333  160.5779   98.0173
 8UE  H26  H   HCH2  0   0.263  84.2752  158.7245   99.0246
 8UE  H27  H   HCH2  0   0.264  83.5973  160.0924   99.8730
 8UE  H28  H   HCR6  0   0.275  83.4547  158.5116  101.7733
 8UE  H29  H   HCR6  0   0.243  81.0733  157.9708   98.2639
 8UE  H30  H   HCR6  0   0.259  79.5958  156.4426   99.5023
 8UE  H31  H   HOH1  0   0.468  80.1396  155.6410  102.8918
 8UE  H32  H   HCH3  0   0.261  82.9459  156.9646  105.0052
 8UE  H33  H   HCH3  0   0.230  83.9676  157.0811  103.5603
 8UE  H34  H   HCH3  0   0.230  82.9731  158.4667  104.0633

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
 8UE  CAU  CBM  single    1.513  0.020  1.513
 8UE  CAU  NAT  single    1.448  0.020  1.448
 8UE  CBL  CBM  aromatic  1.394  0.020  1.394
 8UE  CBL  CBK  aromatic  1.384  0.020  1.384
 8UE  CBM  CBN  aromatic  1.388  0.020  1.388
 8UE  NAT  CAS  single    1.376  0.020  1.376
 8UE  CBK  CBJ  aromatic  1.393  0.020  1.393
 8UE  CAC  CAH  single    1.526  0.020  1.526
 8UE  CAC  CAB  single    1.520  0.020  1.520
 8UE  CAH  CAG  single    1.508  0.020  1.508
 8UE  CAH  CAI  single    1.514  0.020  1.514
 8UE  CBN  CBO  aromatic  1.390  0.020  1.390
 8UE  CAS  CAI  aromatic  1.390  0.020  1.390
 8UE  CAS  CAR  aromatic  1.439  0.020  1.439
 8UE  CBJ  CBO  aromatic  1.389  0.020  1.389
 8UE  CBJ  CAV  single    1.506  0.020  1.506
 8UE  CAG  CAE  double    1.332  0.020  1.332
 8UE  CAI  CAJ  aromatic  1.416  0.020  1.416
 8UE  CAV  CAW  single    1.520  0.020  1.520
 8UE  CAQ  CAR  aromatic  1.414  0.020  1.414
 8UE  CAQ  CAP  aromatic  1.369  0.020  1.369
 8UE  CAR  CAL  aromatic  1.414  0.020  1.414
 8UE  CAB  CAA  single    1.537  0.020  1.537
 8UE  CAB  CAD  single    1.527  0.020  1.527
 8UE  CAJ  CAA  single    1.511  0.020  1.511
 8UE  CAJ  NAK  aromatic  1.312  0.020  1.312
 8UE  CAE  CAD  single    1.501  0.020  1.501
 8UE  CAE  CAF  single    1.498  0.020  1.498
 8UE  OAX  CAW  double    1.221  0.020  1.221
 8UE  CAP  CAN  aromatic  1.404  0.020  1.404
 8UE  CAW  NAY  single    1.345  0.020  1.345
 8UE  CAL  NAK  aromatic  1.346  0.020  1.346
 8UE  CAL  CAM  aromatic  1.415  0.020  1.415
 8UE  CAN  CAM  aromatic  1.364  0.020  1.364
 8UE  CAN  CL1  single    1.732  0.020  1.732
 8UE  NAY  CAZ  single    1.439  0.020  1.439
 8UE  CBC  CBD  aromatic  1.393  0.020  1.393
 8UE  CBC  CBA  aromatic  1.383  0.020  1.383
 8UE  CAZ  CBA  single    1.512  0.020  1.512
 8UE  CBD  CBE  aromatic  1.382  0.020  1.382
 8UE  CBA  CBB  aromatic  1.398  0.020  1.398
 8UE  CBE  OBF  single    1.350  0.020  1.350
 8UE  CBE  CBG  aromatic  1.406  0.020  1.406
 8UE  CBB  CBG  aromatic  1.384  0.020  1.384
 8UE  CBG  OBH  single    1.351  0.020  1.351
 8UE  OBH  CBI  single    1.413  0.020  1.413
 8UE  CAA  H1   single    0.970  0.020  1.090
 8UE  CAA  H2   single    0.970  0.020  1.090
 8UE  CAB  H3   single    0.970  0.020  1.090
 8UE  CAC  H4   single    0.970  0.020  1.090
 8UE  CAC  H5   single    0.970  0.020  1.090
 8UE  CAD  H6   single    0.970  0.020  1.090
 8UE  CAD  H7   single    0.970  0.020  1.090
 8UE  CAF  H8   single    0.970  0.020  1.090
 8UE  CAF  H9   single    0.970  0.020  1.090
 8UE  CAF  H10  single    0.970  0.020  1.090
 8UE  CAG  H11  single    0.930  0.020  1.080
 8UE  CAH  H12  single    0.970  0.020  1.090
 8UE  CAM  H13  single    0.930  0.020  1.080
 8UE  CAP  H14  single    0.930  0.020  1.080
 8UE  CAQ  H15  single    0.930  0.020  1.080
 8UE  NAT  H16  single    0.890  0.020  1.040
 8UE  CAU  H17  single    0.970  0.020  1.090
 8UE  CAU  H18  single    0.970  0.020  1.090
 8UE  CBN  H19  single    0.930  0.020  1.080
 8UE  CBO  H20  single    0.930  0.020  1.080
 8UE  CBL  H21  single    0.930  0.020  1.080
 8UE  CBK  H22  single    0.930  0.020  1.080
 8UE  CAV  H23  single    0.970  0.020  1.090
 8UE  CAV  H24  single    0.970  0.020  1.090
 8UE  NAY  H25  single    0.860  0.020  1.020
 8UE  CAZ  H26  single    0.970  0.020  1.090
 8UE  CAZ  H27  single    0.970  0.020  1.090
 8UE  CBB  H28  single    0.930  0.020  1.080
 8UE  CBC  H29  single    0.930  0.020  1.080
 8UE  CBD  H30  single    0.930  0.020  1.080
 8UE  OBF  H31  single    0.850  0.020  0.980
 8UE  CBI  H32  single    0.970  0.020  1.090
 8UE  CBI  H33  single    0.970  0.020  1.090
 8UE  CBI  H34  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
 8UE  H2   CAA  H1   105.14  3.000
 8UE  H2   CAA  CAJ  106.06  3.000
 8UE  H1   CAA  CAJ  107.47  3.000
 8UE  H2   CAA  CAB  109.41  3.000
 8UE  H1   CAA  CAB  110.15  3.000
 8UE  CAJ  CAA  CAB  117.82  3.000
 8UE  H3   CAB  CAD  107.64  3.000
 8UE  H3   CAB  CAC  109.70  3.000
 8UE  CAD  CAB  CAC  109.25  3.000
 8UE  H3   CAB  CAA  107.70  3.000
 8UE  CAD  CAB  CAA  112.91  3.000
 8UE  CAC  CAB  CAA  109.58  3.000
 8UE  H5   CAC  H4   107.10  3.000
 8UE  H5   CAC  CAH  110.17  3.000
 8UE  H4   CAC  CAH  109.60  3.000
 8UE  H5   CAC  CAB  111.20  3.000
 8UE  H4   CAC  CAB  110.46  3.000
 8UE  CAH  CAC  CAB  108.31  3.000
 8UE  H7   CAD  H6   105.26  3.000
 8UE  H7   CAD  CAE  109.56  3.000
 8UE  H6   CAD  CAE  108.70  3.000
 8UE  H7   CAD  CAB  109.94  3.000
 8UE  H6   CAD  CAB  109.70  3.000
 8UE  CAE  CAD  CAB  113.36  3.000
 8UE  CAG  CAE  CAF  122.01  3.000
 8UE  CAF  CAE  CAD  116.63  3.000
 8UE  CAG  CAE  CAD  121.36  3.000
 8UE  H10  CAF  H9   108.12  3.000
 8UE  H10  CAF  H8   106.44  3.000
 8UE  H9   CAF  H8   108.01  3.000
 8UE  H10  CAF  CAE  111.11  3.000
 8UE  H9   CAF  CAE  112.01  3.000
 8UE  H8   CAF  CAE  110.93  3.000
 8UE  H11  CAG  CAH  117.14  3.000
 8UE  H11  CAG  CAE  119.03  3.000
 8UE  CAH  CAG  CAE  123.76  3.000
 8UE  H12  CAH  CAI  109.51  3.000
 8UE  H12  CAH  CAG  110.01  3.000
 8UE  CAI  CAH  CAG  109.14  3.000
 8UE  H12  CAH  CAC  107.74  3.000
 8UE  CAI  CAH  CAC  109.92  3.000
 8UE  CAG  CAH  CAC  110.49  3.000
 8UE  CAS  CAI  CAJ  118.77  3.000
 8UE  CAJ  CAI  CAH  116.49  3.000
 8UE  CAS  CAI  CAH  124.69  3.000
 8UE  NAK  CAJ  CAI  124.29  3.000
 8UE  NAK  CAJ  CAA  114.00  3.000
 8UE  CAI  CAJ  CAA  121.68  3.000
 8UE  CAL  NAK  CAJ  118.31  3.000
 8UE  CAR  CAL  CAM  119.76  3.000
 8UE  CAM  CAL  NAK  117.34  3.000
 8UE  CAR  CAL  NAK  122.91  3.000
 8UE  H13  CAM  CAN  121.70  3.000
 8UE  H13  CAM  CAL  118.34  3.000
 8UE  CAN  CAM  CAL  119.96  3.000
 8UE  CAP  CAN  CL1  118.68  3.000
 8UE  CL1  CAN  CAM  120.04  3.000
 8UE  CAP  CAN  CAM  121.28  3.000
 8UE  H14  CAP  CAQ  120.39  3.000
 8UE  H14  CAP  CAN  120.44  3.000
 8UE  CAQ  CAP  CAN  119.17  3.000
 8UE  H15  CAQ  CAR  121.45  3.000
 8UE  H15  CAQ  CAP  116.74  3.000
 8UE  CAR  CAQ  CAP  121.80  3.000
 8UE  CAS  CAR  CAQ  123.85  3.000
 8UE  CAQ  CAR  CAL  118.00  3.000
 8UE  CAS  CAR  CAL  118.14  3.000
 8UE  NAT  CAS  CAR  117.73  3.000
 8UE  CAR  CAS  CAI  117.54  3.000
 8UE  NAT  CAS  CAI  124.66  3.000
 8UE  H16  NAT  CAU  111.46  3.000
 8UE  H16  NAT  CAS  113.66  3.000
 8UE  CAU  NAT  CAS  127.99  3.000
 8UE  H18  CAU  H17  104.77  3.000
 8UE  H18  CAU  CBM  108.80  3.000
 8UE  H17  CAU  CBM  108.65  3.000
 8UE  H18  CAU  NAT  105.40  3.000
 8UE  H17  CAU  NAT  111.67  3.000
 8UE  CBM  CAU  NAT  116.80  3.000
 8UE  CBL  CBM  CBN  118.24  3.000
 8UE  CBN  CBM  CAU  123.53  3.000
 8UE  CBL  CBM  CAU  118.23  3.000
 8UE  H19  CBN  CBO  118.65  3.000
 8UE  H19  CBN  CBM  120.76  3.000
 8UE  CBO  CBN  CBM  120.60  3.000
 8UE  H20  CBO  CBJ  119.69  3.000
 8UE  H20  CBO  CBN  119.20  3.000
 8UE  CBJ  CBO  CBN  121.11  3.000
 8UE  H21  CBL  CBK  119.33  3.000
 8UE  H21  CBL  CBM  119.49  3.000
 8UE  CBK  CBL  CBM  121.17  3.000
 8UE  H22  CBK  CBJ  119.81  3.000
 8UE  H22  CBK  CBL  119.61  3.000
 8UE  CBJ  CBK  CBL  120.58  3.000
 8UE  CAV  CBJ  CBK  120.73  3.000
 8UE  CAV  CBJ  CBO  120.91  3.000
 8UE  CBK  CBJ  CBO  118.28  3.000
 8UE  H24  CAV  H23  107.62  3.000
 8UE  H24  CAV  CAW  108.14  3.000
 8UE  H23  CAV  CAW  111.40  3.000
 8UE  H24  CAV  CBJ  110.53  3.000
 8UE  H23  CAV  CBJ  110.42  3.000
 8UE  CAW  CAV  CBJ  108.72  3.000
 8UE  NAY  CAW  OAX  123.46  3.000
 8UE  NAY  CAW  CAV  114.92  3.000
 8UE  OAX  CAW  CAV  121.57  3.000
 8UE  H25  NAY  CAZ  117.45  3.000
 8UE  H25  NAY  CAW  118.69  3.000
 8UE  CAZ  NAY  CAW  123.85  3.000
 8UE  H27  CAZ  H26  106.27  3.000
 8UE  H27  CAZ  CBA  109.42  3.000
 8UE  H26  CAZ  CBA  109.71  3.000
 8UE  H27  CAZ  NAY  108.21  3.000
 8UE  H26  CAZ  NAY  108.24  3.000
 8UE  CBA  CAZ  NAY  114.65  3.000
 8UE  CBC  CBA  CBB  118.91  3.000
 8UE  CBB  CBA  CAZ  118.15  3.000
 8UE  CBC  CBA  CAZ  122.93  3.000
 8UE  H28  CBB  CBG  120.20  3.000
 8UE  H28  CBB  CBA  118.86  3.000
 8UE  CBG  CBB  CBA  120.94  3.000
 8UE  H29  CBC  CBD  118.90  3.000
 8UE  H29  CBC  CBA  120.62  3.000
 8UE  CBD  CBC  CBA  120.49  3.000
 8UE  H30  CBD  CBE  119.07  3.000
 8UE  H30  CBD  CBC  120.14  3.000
 8UE  CBE  CBD  CBC  120.79  3.000
 8UE  CBG  CBE  OBF  121.45  3.000
 8UE  CBG  CBE  CBD  119.04  3.000
 8UE  OBF  CBE  CBD  119.51  3.000
 8UE  H31  OBF  CBE  110.12  3.000
 8UE  OBH  CBG  CBE  114.76  3.000
 8UE  OBH  CBG  CBB  125.41  3.000
 8UE  CBE  CBG  CBB  119.83  3.000
 8UE  CBI  OBH  CBG  118.68  3.000
 8UE  H34  CBI  H33  108.87  3.000
 8UE  H34  CBI  H32  108.85  3.000
 8UE  H33  CBI  H32  108.88  3.000
 8UE  H34  CBI  OBH  111.81  3.000
 8UE  H33  CBI  OBH  111.76  3.000
 8UE  H32  CBI  OBH  106.58  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
 8UE  CONST_01  CAQ  CAR  CAS  CAI   180.00   0.0  0
 8UE  CONST_02  CAL  CAR  CAS  CAI     0.00   0.0  0
 8UE  CONST_03  CAL  NAK  CAJ  CAI     0.00   0.0  0
 8UE  CONST_04  CAR  CAS  CAI  CAJ     0.00   0.0  0
 8UE  CONST_05  CAR  CAL  NAK  CAJ     0.00   0.0  0
 8UE  CONST_06  CAM  CAL  NAK  CAJ   180.00   0.0  0
 8UE  CONST_07  CAS  CAI  CAJ  NAK     0.00   0.0  0
 8UE  CONST_08  CAS  CAR  CAL  NAK     0.00   0.0  0
 8UE  CONST_09  CAQ  CAR  CAL  NAK   180.00   0.0  0
 8UE  CONST_10  CAN  CAM  CAL  NAK   180.00   0.0  0
 8UE  CONST_11  CAP  CAQ  CAR  CAL     0.00   0.0  0
 8UE  CONST_12  CAP  CAN  CAM  CAL     0.00   0.0  0
 8UE  CONST_13  CAS  CAR  CAL  CAM   180.00   0.0  0
 8UE  CONST_14  CAQ  CAR  CAL  CAM     0.00   0.0  0
 8UE  CONST_15  CAQ  CAP  CAN  CAM     0.00   0.0  0
 8UE  CONST_16  CAR  CAQ  CAP  CAN     0.00   0.0  0
 8UE  CONST_17  CAR  CAL  CAM  CAN     0.00   0.0  0
 8UE  CONST_18  CAS  CAR  CAQ  CAP   180.00   0.0  0
 8UE  CONST_19  CBJ  CBK  CBL  CBM     0.00   0.0  0
 8UE  CONST_20  CBJ  CBO  CBN  CBM     0.00   0.0  0
 8UE  CONST_21  CBK  CBL  CBM  CBN     0.00   0.0  0
 8UE  CONST_22  CBK  CBJ  CBO  CBN     0.00   0.0  0
 8UE  CONST_23  CBL  CBM  CBN  CBO     0.00   0.0  0
 8UE  CONST_24  CBL  CBK  CBJ  CBO     0.00   0.0  0
 8UE  CONST_25  CBE  CBD  CBC  CBA     0.00   0.0  0
 8UE  CONST_26  CBE  CBG  CBB  CBA     0.00   0.0  0
 8UE  CONST_27  CBD  CBC  CBA  CBB     0.00   0.0  0
 8UE  CONST_28  CBD  CBE  CBG  CBB     0.00   0.0  0
 8UE  CONST_29  CBG  CBE  CBD  CBC     0.00   0.0  0
 8UE  CONST_30  CBG  CBB  CBA  CBC     0.00   0.0  0
 8UE  CONST_31  NAT  CAS  CAI  CAH     0.00   0.0  0
 8UE  CONST_32  NAT  CAS  CAI  CAJ   180.00   0.0  0
 8UE  CONST_33  NAT  CAS  CAR  CAL   180.00   0.0  0
 8UE  CONST_34  CL1  CAN  CAM  CAL   180.00   0.0  0
 8UE  CONST_35  CAQ  CAP  CAN  CL1   180.00   0.0  0
 8UE  CONST_36  NAT  CAS  CAR  CAQ     0.00   0.0  0
 8UE  CONST_37  CBK  CBL  CBM  CAU   180.00   0.0  0
 8UE  CONST_38  CBO  CBN  CBM  CAU   180.00   0.0  0
 8UE  CONST_39  CAV  CBJ  CBO  CBN   180.00   0.0  0
 8UE  CONST_40  CAV  CBJ  CBK  CBL   180.00   0.0  0
 8UE  CONST_41  CBD  CBC  CBA  CAZ   180.00   0.0  0
 8UE  CONST_42  CBG  CBB  CBA  CAZ   180.00   0.0  0
 8UE  CONST_43  OBH  CBG  CBB  CBA   180.00   0.0  0
 8UE  CONST_44  OBF  CBE  CBG  CBB   180.00   0.0  0
 8UE  CONST_45  OBF  CBE  CBD  CBC   180.00   0.0  0
 8UE  CONST_46  OBH  CBG  CBE  CBD   180.00   0.0  0
 8UE  CONST_47  H13  CAM  CAL  NAK     0.00   0.0  0
 8UE  CONST_48  H15  CAQ  CAR  CAL   180.00   0.0  0
 8UE  CONST_49  H14  CAP  CAN  CAM   180.00   0.0  0
 8UE  CONST_50  H15  CAQ  CAP  CAN   180.00   0.0  0
 8UE  CONST_51  H13  CAM  CAN  CAP   180.00   0.0  0
 8UE  CONST_52  H14  CAP  CAQ  CAR   180.00   0.0  0
 8UE  CONST_53  H13  CAM  CAL  CAR   180.00   0.0  0
 8UE  CONST_54  H15  CAQ  CAR  CAS     0.00   0.0  0
 8UE  CONST_55  H22  CBK  CBL  CBM   180.00   0.0  0
 8UE  CONST_56  H20  CBO  CBN  CBM   180.00   0.0  0
 8UE  CONST_57  H21  CBL  CBM  CBN   180.00   0.0  0
 8UE  CONST_58  H22  CBK  CBJ  CBO   180.00   0.0  0
 8UE  CONST_59  H19  CBN  CBM  CBL   180.00   0.0  0
 8UE  CONST_60  H20  CBO  CBJ  CBK   180.00   0.0  0
 8UE  CONST_61  H21  CBL  CBK  CBJ   180.00   0.0  0
 8UE  CONST_62  H19  CBN  CBO  CBJ   180.00   0.0  0
 8UE  CONST_63  H30  CBD  CBC  CBA   180.00   0.0  0
 8UE  CONST_64  H29  CBC  CBA  CBB   180.00   0.0  0
 8UE  CONST_65  H28  CBB  CBA  CBC   180.00   0.0  0
 8UE  CONST_66  H29  CBC  CBD  CBE   180.00   0.0  0
 8UE  CONST_67  H28  CBB  CBG  CBE   180.00   0.0  0
 8UE  CONST_68  H30  CBD  CBE  CBG   180.00   0.0  0
 8UE  CONST_71  H16  NAT  CAS  CAI   180.00   0.0  0
 8UE  CONST_72  H16  NAT  CAS  CAR     0.00   0.0  0
 8UE  CONST_73  CAZ  NAY  CAW  CAV   180.00   0.0  0
 8UE  CONST_74  CAZ  NAY  CAW  OAX     0.00   0.0  0
 8UE  CONST_75  H25  NAY  CAW  CAV     0.00   0.0  0
 8UE  CONST_76  H25  NAY  CAW  OAX   180.00   0.0  0
 8UE  Var_01    CAI  CAJ  CAA  CAB    10.31  30.0  1
 8UE  Var_02    NAK  CAJ  CAA  CAB  -168.05  30.0  1
 8UE  Var_03    CAG  CAE  CAD  CAB    14.21  30.0  3
 8UE  Var_04    CAH  CAG  CAE  CAD    -2.21  30.0  2
 8UE  Var_05    CAF  CAE  CAD  CAB  -166.40  30.0  3
 8UE  Var_06    CAH  CAG  CAE  CAF   178.43  30.0  2
 8UE  Var_07    H11  CAG  CAE  CAD  -179.15  30.0  2
 8UE  Var_08    H6   CAD  CAE  CAG  -108.05  30.0  3
 8UE  Var_09    H7   CAD  CAE  CAG   137.42  30.0  3
 8UE  Var_10    H1   CAA  CAJ  CAI  -114.75  30.0  1
 8UE  Var_11    H2   CAA  CAJ  CAI   133.19  30.0  1
 8UE  Var_12    H1   CAA  CAJ  NAK    66.89  30.0  1
 8UE  Var_13    H2   CAA  CAJ  NAK   -45.17  30.0  1
 8UE  Var_14    CBM  CAU  NAT  CAS    55.58  30.0  1
 8UE  Var_15    CBL  CBM  CAU  NAT  -165.85  30.0  2
 8UE  Var_16    CBN  CBM  CAU  NAT    14.18  30.0  2
 8UE  Var_17    CAW  CAV  CBJ  CBO   -93.25  30.0  2
 8UE  Var_18    CAW  CAV  CBJ  CBK    83.53  30.0  2
 8UE  Var_19    CBC  CBA  CAZ  NAY    17.25  30.0  2
 8UE  Var_20    CBB  CBA  CAZ  NAY  -164.17  30.0  2
 8UE  Var_21    CBI  OBH  CBG  CBB    -1.65  30.0  2
 8UE  Var_22    CBI  OBH  CBG  CBE   178.66  30.0  2
 8UE  Var_23    H8   CAF  CAE  CAD    59.73  30.0  3
 8UE  Var_24    H9   CAF  CAE  CAD  -179.49  30.0  3
 8UE  Var_25    H10  CAF  CAE  CAD   -58.46  30.0  3
 8UE  Var_26    H11  CAG  CAE  CAF     1.49  30.0  2
 8UE  Var_27    H6   CAD  CAE  CAF    71.34  30.0  3
 8UE  Var_28    H7   CAD  CAE  CAF   -43.19  30.0  3
 8UE  Var_29    H8   CAF  CAE  CAG  -120.89  30.0  3
 8UE  Var_30    H9   CAF  CAE  CAG    -0.11  30.0  3
 8UE  Var_31    H10  CAF  CAE  CAG   120.92  30.0  3
 8UE  Var_32    H17  CAU  CBM  CBN   141.56  30.0  2
 8UE  Var_33    H18  CAU  CBM  CBN  -104.92  30.0  2
 8UE  Var_34    H23  CAV  CBJ  CBO    29.25  30.0  2
 8UE  Var_35    H24  CAV  CBJ  CBO   148.21  30.0  2
 8UE  Var_36    H17  CAU  CBM  CBL   -38.47  30.0  2
 8UE  Var_37    H18  CAU  CBM  CBL    75.05  30.0  2
 8UE  Var_38    H23  CAV  CBJ  CBK  -153.98  30.0  2
 8UE  Var_39    H24  CAV  CBJ  CBK   -35.02  30.0  2
 8UE  Var_40    H26  CAZ  CBA  CBB    73.82  30.0  2
 8UE  Var_41    H27  CAZ  CBA  CBB   -42.40  30.0  2
 8UE  Var_42    H26  CAZ  CBA  CBC  -104.77  30.0  2
 8UE  Var_43    H27  CAZ  CBA  CBC   139.01  30.0  2
 8UE  Var_44    OAX  CAW  CAV  CBJ   -78.24  30.0  3
 8UE  Var_45    NAY  CAW  CAV  CBJ    99.07  30.0  3
 8UE  Var_46    CBA  CAZ  NAY  CAW   -99.20  30.0  3
 8UE  Var_47    H17  CAU  NAT  CAS   -70.30  30.0  1
 8UE  Var_48    H18  CAU  NAT  CAS   176.50  30.0  1
 8UE  Var_49    H16  NAT  CAU  CBM   -93.08  30.0  3
 8UE  Var_50    H25  NAY  CAZ  CBA    80.31  30.0  1
 8UE  Var_51    H32  CBI  OBH  CBG  -178.80  30.0  3
 8UE  Var_52    H33  CBI  OBH  CBG   -59.96  30.0  3
 8UE  Var_53    H34  CBI  OBH  CBG    62.37  30.0  3
 8UE  Var_54    H26  CAZ  NAY  CAW    23.61  30.0  3
 8UE  Var_55    H27  CAZ  NAY  CAW   138.38  30.0  3
 8UE  Var_56    H23  CAV  CAW  OAX   159.86  30.0  1
 8UE  Var_57    H24  CAV  CAW  OAX    41.80  30.0  1
 8UE  Var_58    H23  CAV  CAW  NAY   -22.83  30.0  1
 8UE  Var_59    H24  CAV  CAW  NAY  -140.89  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
 8UE  chir_01  CAB  CAC  CAA  CAD  negativ
 8UE  chir_02  CAH  CAI  CAG  CAC  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
 8UE  plan-1  CAU  0.020
 8UE  plan-1  CBM  0.020
 8UE  plan-1  CBN  0.020
 8UE  plan-1  CBO  0.020
 8UE  plan-1  CBL  0.020
 8UE  plan-1  CBK  0.020
 8UE  plan-1  CBJ  0.020
 8UE  plan-1  CAV  0.020
 8UE  plan-1  H19  0.020
 8UE  plan-1  H20  0.020
 8UE  plan-1  H21  0.020
 8UE  plan-1  H22  0.020
 8UE  plan-2  CAZ  0.020
 8UE  plan-2  CBA  0.020
 8UE  plan-2  CBB  0.020
 8UE  plan-2  CBC  0.020
 8UE  plan-2  CBD  0.020
 8UE  plan-2  CBE  0.020
 8UE  plan-2  OBF  0.020
 8UE  plan-2  CBG  0.020
 8UE  plan-2  OBH  0.020
 8UE  plan-2  H28  0.020
 8UE  plan-2  H29  0.020
 8UE  plan-2  H30  0.020
 8UE  plan-3  CAA  0.020
 8UE  plan-3  CAH  0.020
 8UE  plan-3  CAI  0.020
 8UE  plan-3  CAJ  0.020
 8UE  plan-3  NAK  0.020
 8UE  plan-3  CAL  0.020
 8UE  plan-3  CAM  0.020
 8UE  plan-3  CAN  0.020
 8UE  plan-3  CL1  0.020
 8UE  plan-3  CAP  0.020
 8UE  plan-3  CAQ  0.020
 8UE  plan-3  CAR  0.020
 8UE  plan-3  CAS  0.020
 8UE  plan-3  NAT  0.020
 8UE  plan-3  H13  0.020
 8UE  plan-3  H14  0.020
 8UE  plan-3  H15  0.020
 8UE  plan-4  CAV  0.020
 8UE  plan-4  CAW  0.020
 8UE  plan-4  OAX  0.020
 8UE  plan-4  NAY  0.020
 8UE  plan-4  CAZ  0.020
 8UE  plan-4  H25  0.020
 8UE  plan-5  CAS  0.020
 8UE  plan-5  NAT  0.020
 8UE  plan-5  CAU  0.020
 8UE  plan-5  H16  0.020

