# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:59:32 2022
#   Inital geometry file: a 248 line input string
#   Ligand name: beta,psi-caroten-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
#
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
 KGD  KGD  'beta,psi-caroten-4-one   '  ligand  95  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KGD
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
 KGD  CAB  C  CT    0  -0.183   12.4542  -1.3619   1.0461
 KGD  CAC  C  CH2   0  -0.427   13.3740  -0.5456   1.9547
 KGD  CAD  C  C     0   0.182   11.5945  -0.4293   0.1947
 KGD  CAE  C  CH2   0  -0.572   14.1320   0.5253   1.1986
 KGD  CAF  C  CH3   0  -0.645   13.2730  -2.2615   0.1089
 KGD  CAG  C  CH3   0  -0.639   11.5831  -2.2430   1.9482
 KGD  CAH  C  C     0  -0.111   11.9467   0.8511  -0.0875
 KGD  CAI  C  C     0   0.384   13.1929   1.4313   0.4545
 KGD  CAJ  C  C1    0  -0.327   10.3861  -1.0518  -0.3437
 KGD  CAK  C  CH3   0  -0.733   11.1694   1.7665  -0.9907
 KGD  CAL  C  C1    0  -0.248    9.1550  -0.5151  -0.3120
 KGD  CAM  C  C     0   0.114    7.9416  -1.1622  -0.7744
 KGD  CAN  C  CH3   0  -0.761    8.0537  -2.5124  -1.4135
 KGD  CAO  C  C1    0  -0.293    6.7696  -0.5064  -0.5829
 KGD  CAP  C  C1    0  -0.260    5.4507  -0.9563  -0.9288
 KGD  CAQ  C  C1    0  -0.281    4.3441  -0.2381  -0.6303
 KGD  CAR  C  C     0   0.117    2.9827  -0.6273  -0.9124
 KGD  CAS  C  CH2   0  -0.490  -13.7239   0.1122  -0.5289
 KGD  CAT  C  CH2   0  -0.494  -14.5323  -0.4769   0.6397
 KGD  CAU  C  CH3   0  -0.762    2.7466  -1.9266  -1.6215
 KGD  CAV  C  C1    0  -0.301    1.9874   0.2112  -0.5167
 KGD  CAW  C  C     0   0.110  -12.6530   1.0651  -0.0813
 KGD  CAX  C  C1    0  -0.253  -15.6147  -1.3873   0.1512
 KGD  CAY  C  C     0   0.079  -15.6990  -2.7134   0.2870
 KGD  CAZ  C  CH3   0  -0.736  -13.1308   2.3220   0.5810
 KGD  CBA  C  C1    0  -0.296  -11.3569   0.7538  -0.2672
 KGD  CBB  C  C1    0  -0.257    0.5778   0.0210  -0.6749
 KGD  CBC  C  CH3   0  -0.706  -16.8572  -3.4754  -0.2893
 KGD  CBD  C  CH3   0  -0.718  -14.6932  -3.5660   1.0018
 KGD  CBE  C  C1    0  -0.253  -10.2067   1.5293   0.1367
 KGD  CBF  C  C1    0  -0.293   -8.9429   1.1267  -0.1098
 KGD  CBG  C  C1    0  -0.252   -0.3402   0.9166  -0.2351
 KGD  CBH  C  C     0   0.118   -7.7330   1.8235   0.2721
 KGD  CBI  C  C1    0  -0.306   -1.7495   0.7144  -0.3796
 KGD  CBJ  C  C1    0  -0.301   -6.5441   1.2632  -0.0703
 KGD  CBK  C  CH3   0  -0.760   -7.8608   3.1108   1.0294
 KGD  CBL  C  C     0   0.121   -2.7512   1.5248   0.0570
 KGD  CBM  C  C1    0  -0.255   -5.2276   1.7615   0.2081
 KGD  CBN  C  C1    0  -0.289   -4.1110   1.1053  -0.1846
 KGD  CBO  C  CH3   0  -0.762   -2.5205   2.8115   0.7906
 KGD  OAA  O  O     0  -0.424   13.4683   2.6036   0.2632
 KGD  H1   H  HCH2  0   0.239   12.7701  -0.0738   2.7360
 KGD  H2   H  HCH2  0   0.243   14.0696  -1.2178   2.4629
 KGD  H3   H  HCH2  0   0.266   14.7592   1.1220   1.8628
 KGD  H4   H  HCH2  0   0.265   14.8034   0.0703   0.4613
 KGD  H5   H  HCH3  0   0.239   12.6245  -2.8759  -0.5167
 KGD  H6   H  HCH3  0   0.237   13.9204  -1.6871  -0.5549
 KGD  H7   H  HCH3  0   0.237   13.9012  -2.9381   0.6921
 KGD  H8   H  HCH3  0   0.233   10.9302  -1.6395   2.5809
 KGD  H9   H  HCH3  0   0.233   10.9575  -2.9372   1.3872
 KGD  H10  H  HCH3  0   0.235   12.2252  -2.8381   2.6005
 KGD  H11  H  H     0   0.264   10.5090  -2.0661  -0.7126
 KGD  H12  H  HCH3  0   0.244   11.8435   2.3590  -1.6076
 KGD  H13  H  HCH3  0   0.245   10.5040   1.2175  -1.6524
 KGD  H14  H  HCH3  0   0.242   10.5569   2.4733  -0.4268
 KGD  H15  H  H     0   0.253    9.0253   0.4700   0.1263
 KGD  H16  H  HCH3  0   0.246    8.4784  -3.2396  -0.7178
 KGD  H17  H  HCH3  0   0.257    7.0967  -2.9053  -1.7464
 KGD  H18  H  HCH3  0   0.248    8.7162  -2.4817  -2.2809
 KGD  H19  H  H     0   0.243    6.8201   0.4660  -0.0990
 KGD  H20  H  H     0   0.254    5.3453  -1.9097  -1.4335
 KGD  H22  H  H     0   0.242    4.4735   0.7135  -0.1206
 KGD  H23  H  HCH2  0   0.239  -13.2806  -0.7081  -1.0982
 KGD  H24  H  HCH2  0   0.233  -14.4147   0.6294  -1.2051
 KGD  H25  H  HCH2  0   0.239  -13.8489  -0.9868   1.3212
 KGD  H26  H  HCH2  0   0.238  -14.9854   0.3396   1.2098
 KGD  H27  H  HCH3  0   0.246    3.2283  -2.7532  -1.0958
 KGD  H28  H  HCH3  0   0.258    1.6927  -2.1724  -1.7185
 KGD  H29  H  HCH3  0   0.249    3.1722  -1.9013  -2.6269
 KGD  H30  H  H     0   0.244    2.2843   1.1300  -0.0169
 KGD  H32  H  H     0   0.222  -16.4097  -0.8891  -0.4005
 KGD  H33  H  HCH3  0   0.248  -13.4684   2.1305   1.6028
 KGD  H34  H  HCH3  0   0.246  -12.3707   3.0989   0.6306
 KGD  H35  H  HCH3  0   0.242  -13.9882   2.7319   0.0432
 KGD  H36  H  H     0   0.229  -11.1325  -0.1860  -0.7661
 KGD  H37  H  H     0   0.252    0.2199  -0.8828  -1.1576
 KGD  H39  H  HCH3  0   0.230  -16.5135  -4.2339  -0.9975
 KGD  H40  H  HCH3  0   0.231  -17.4032  -4.0094   0.4927
 KGD  H41  H  HCH3  0   0.236  -17.5614  -2.8247  -0.8071
 KGD  H42  H  HCH3  0   0.234  -15.1609  -4.0930   1.8376
 KGD  H43  H  HCH3  0   0.234  -14.3030  -4.3374   0.3332
 KGD  H44  H  HCH3  0   0.239  -13.8456  -3.0069   1.3920
 KGD  H45  H  H     0   0.248  -10.3760   2.4608   0.6659
 KGD  H47  H  H     0   0.235   -8.8012   0.1889  -0.6421
 KGD  H49  H  H     0   0.253    0.0157   1.8199   0.2501
 KGD  H52  H  H     0   0.243   -2.0413  -0.2008  -0.8893
 KGD  H54  H  H     0   0.238   -6.5808   0.3248  -0.6188
 KGD  H56  H  HCH3  0   0.247   -8.3610   2.9499   1.9869
 KGD  H57  H  HCH3  0   0.255   -6.9013   3.5782   1.2358
 KGD  H58  H  HCH3  0   0.246   -8.4649   3.8328   0.4764
 KGD  H59  H  H     0   0.252   -5.1310   2.6912   0.7571
 KGD  H61  H  H     0   0.239   -4.2326   0.1726  -0.7299
 KGD  H62  H  HCH3  0   0.247   -3.0570   3.6349   0.3163
 KGD  H63  H  HCH3  0   0.249   -2.8896   2.7435   1.8162
 KGD  H64  H  HCH3  0   0.257   -1.4713   3.0903   0.8387

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
 KGD  CAK  CAH  single  1.503  0.020  1.503
 KGD  CAN  CAM  single  1.498  0.020  1.498
 KGD  OAA  CAI  double  1.219  0.020  1.219
 KGD  CAU  CAR  single  1.499  0.020  1.499
 KGD  CAH  CAI  single  1.478  0.020  1.478
 KGD  CAH  CAD  double  1.358  0.020  1.358
 KGD  CAI  CAE  single  1.502  0.020  1.502
 KGD  CAJ  CAD  single  1.462  0.020  1.462
 KGD  CAJ  CAL  double  1.343  0.020  1.343
 KGD  CAM  CAL  single  1.451  0.020  1.451
 KGD  CAM  CAO  double  1.357  0.020  1.357
 KGD  CAP  CAO  single  1.436  0.020  1.436
 KGD  CAP  CAQ  double  1.353  0.020  1.353
 KGD  CAD  CAB  single  1.528  0.020  1.528
 KGD  CAR  CAQ  single  1.444  0.020  1.444
 KGD  CAR  CAV  double  1.360  0.020  1.360
 KGD  CAE  CAC  single  1.514  0.020  1.514
 KGD  CBB  CAV  single  1.431  0.020  1.431
 KGD  CBB  CBG  double  1.356  0.020  1.356
 KGD  CAB  CAG  single  1.533  0.020  1.533
 KGD  CAB  CAC  single  1.529  0.020  1.529
 KGD  CAB  CAF  single  1.536  0.020  1.536
 KGD  CBI  CBG  single  1.431  0.020  1.431
 KGD  CBI  CBL  double  1.361  0.020  1.361
 KGD  CBN  CBL  single  1.443  0.020  1.443
 KGD  CBN  CBM  double  1.353  0.020  1.353
 KGD  CBL  CBO  single  1.499  0.020  1.499
 KGD  CBJ  CBM  single  1.435  0.020  1.435
 KGD  CBJ  CBH  double  1.358  0.020  1.358
 KGD  CBF  CBH  single  1.447  0.020  1.447
 KGD  CBF  CBE  double  1.349  0.020  1.349
 KGD  CBH  CBK  single  1.499  0.020  1.499
 KGD  CBA  CBE  single  1.445  0.020  1.445
 KGD  CBA  CAW  double  1.346  0.020  1.346
 KGD  CAT  CAS  single  1.538  0.020  1.538
 KGD  CAT  CAX  single  1.496  0.020  1.496
 KGD  CAS  CAW  single  1.502  0.020  1.502
 KGD  CBC  CAY  single  1.501  0.020  1.501
 KGD  CAW  CAZ  single  1.499  0.020  1.499
 KGD  CAX  CAY  double  1.336  0.020  1.336
 KGD  CAY  CBD  single  1.500  0.020  1.500
 KGD  CAC  H1   single  0.970  0.020  1.090
 KGD  CAC  H2   single  0.970  0.020  1.090
 KGD  CAE  H3   single  0.970  0.020  1.090
 KGD  CAE  H4   single  0.970  0.020  1.090
 KGD  CAF  H5   single  0.970  0.020  1.090
 KGD  CAF  H6   single  0.970  0.020  1.090
 KGD  CAF  H7   single  0.970  0.020  1.090
 KGD  CAG  H8   single  0.970  0.020  1.090
 KGD  CAG  H9   single  0.970  0.020  1.090
 KGD  CAG  H10  single  0.970  0.020  1.090
 KGD  CAJ  H11  single  0.930  0.020  1.080
 KGD  CAK  H12  single  0.970  0.020  1.090
 KGD  CAK  H13  single  0.970  0.020  1.090
 KGD  CAK  H14  single  0.970  0.020  1.090
 KGD  CAL  H15  single  0.930  0.020  1.080
 KGD  CAN  H16  single  0.970  0.020  1.090
 KGD  CAN  H17  single  0.970  0.020  1.090
 KGD  CAN  H18  single  0.970  0.020  1.090
 KGD  CAO  H19  single  0.930  0.020  1.080
 KGD  CAP  H20  single  0.930  0.020  1.080
 KGD  CAQ  H22  single  0.930  0.020  1.080
 KGD  CAS  H23  single  0.970  0.020  1.090
 KGD  CAS  H24  single  0.970  0.020  1.090
 KGD  CAT  H25  single  0.970  0.020  1.090
 KGD  CAT  H26  single  0.970  0.020  1.090
 KGD  CAU  H27  single  0.970  0.020  1.090
 KGD  CAU  H28  single  0.970  0.020  1.090
 KGD  CAU  H29  single  0.970  0.020  1.090
 KGD  CAV  H30  single  0.930  0.020  1.080
 KGD  CAX  H32  single  0.930  0.020  1.080
 KGD  CAZ  H33  single  0.970  0.020  1.090
 KGD  CAZ  H34  single  0.970  0.020  1.090
 KGD  CAZ  H35  single  0.970  0.020  1.090
 KGD  CBA  H36  single  0.930  0.020  1.080
 KGD  CBB  H37  single  0.930  0.020  1.080
 KGD  CBC  H39  single  0.970  0.020  1.090
 KGD  CBC  H40  single  0.970  0.020  1.090
 KGD  CBC  H41  single  0.970  0.020  1.090
 KGD  CBD  H42  single  0.970  0.020  1.090
 KGD  CBD  H43  single  0.970  0.020  1.090
 KGD  CBD  H44  single  0.970  0.020  1.090
 KGD  CBE  H45  single  0.930  0.020  1.080
 KGD  CBF  H47  single  0.930  0.020  1.080
 KGD  CBG  H49  single  0.930  0.020  1.080
 KGD  CBI  H52  single  0.930  0.020  1.080
 KGD  CBJ  H54  single  0.930  0.020  1.080
 KGD  CBK  H56  single  0.970  0.020  1.090
 KGD  CBK  H57  single  0.970  0.020  1.090
 KGD  CBK  H58  single  0.970  0.020  1.090
 KGD  CBM  H59  single  0.930  0.020  1.080
 KGD  CBN  H61  single  0.930  0.020  1.080
 KGD  CBO  H62  single  0.970  0.020  1.090
 KGD  CBO  H63  single  0.970  0.020  1.090
 KGD  CBO  H64  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
 KGD  CAG  CAB  CAF  108.99  3.000
 KGD  CAF  CAB  CAD  108.51  3.000
 KGD  CAG  CAB  CAD  111.05  3.000
 KGD  CAF  CAB  CAC  110.77  3.000
 KGD  CAG  CAB  CAC  107.40  3.000
 KGD  CAD  CAB  CAC  110.11  3.000
 KGD  H2   CAC  H1   106.53  3.000
 KGD  H2   CAC  CAE  110.40  3.000
 KGD  H1   CAC  CAE  109.14  3.000
 KGD  H2   CAC  CAB  109.33  3.000
 KGD  H1   CAC  CAB  108.81  3.000
 KGD  CAE  CAC  CAB  112.46  3.000
 KGD  CAJ  CAD  CAH  122.64  3.000
 KGD  CAJ  CAD  CAB  114.23  3.000
 KGD  CAH  CAD  CAB  123.07  3.000
 KGD  H4   CAE  H3   106.53  3.000
 KGD  H4   CAE  CAI  107.46  3.000
 KGD  H3   CAE  CAI  109.33  3.000
 KGD  H4   CAE  CAC  110.42  3.000
 KGD  H3   CAE  CAC  111.75  3.000
 KGD  CAI  CAE  CAC  111.16  3.000
 KGD  H7   CAF  H6   108.05  3.000
 KGD  H7   CAF  H5   107.42  3.000
 KGD  H6   CAF  H5   107.49  3.000
 KGD  H7   CAF  CAB  110.10  3.000
 KGD  H6   CAF  CAB  112.30  3.000
 KGD  H5   CAF  CAB  111.29  3.000
 KGD  H10  CAG  H9   107.34  3.000
 KGD  H10  CAG  H8   107.87  3.000
 KGD  H9   CAG  H8   107.90  3.000
 KGD  H10  CAG  CAB  109.31  3.000
 KGD  H9   CAG  CAB  112.92  3.000
 KGD  H8   CAG  CAB  111.31  3.000
 KGD  CAK  CAH  CAI  114.68  3.000
 KGD  CAI  CAH  CAD  120.85  3.000
 KGD  CAK  CAH  CAD  124.42  3.000
 KGD  OAA  CAI  CAH  120.69  3.000
 KGD  CAH  CAI  CAE  118.18  3.000
 KGD  OAA  CAI  CAE  121.09  3.000
 KGD  H11  CAJ  CAL  119.00  3.000
 KGD  H11  CAJ  CAD  115.42  3.000
 KGD  CAL  CAJ  CAD  125.35  3.000
 KGD  H14  CAK  H13  107.32  3.000
 KGD  H14  CAK  H12  106.71  3.000
 KGD  H13  CAK  H12  107.99  3.000
 KGD  H14  CAK  CAH  111.96  3.000
 KGD  H13  CAK  CAH  112.01  3.000
 KGD  H12  CAK  CAH  110.60  3.000
 KGD  H15  CAL  CAM  115.68  3.000
 KGD  H15  CAL  CAJ  118.78  3.000
 KGD  CAM  CAL  CAJ  125.50  3.000
 KGD  CAO  CAM  CAN  124.10  3.000
 KGD  CAO  CAM  CAL  117.51  3.000
 KGD  CAN  CAM  CAL  118.39  3.000
 KGD  H18  CAN  H17  107.52  3.000
 KGD  H18  CAN  H16  106.79  3.000
 KGD  H17  CAN  H16  107.27  3.000
 KGD  H18  CAN  CAM  111.04  3.000
 KGD  H17  CAN  CAM  112.99  3.000
 KGD  H16  CAN  CAM  110.95  3.000
 KGD  H19  CAO  CAP  115.48  3.000
 KGD  H19  CAO  CAM  117.07  3.000
 KGD  CAP  CAO  CAM  127.45  3.000
 KGD  H20  CAP  CAQ  119.36  3.000
 KGD  H20  CAP  CAO  118.50  3.000
 KGD  CAQ  CAP  CAO  122.14  3.000
 KGD  H22  CAQ  CAR  116.09  3.000
 KGD  H22  CAQ  CAP  118.09  3.000
 KGD  CAR  CAQ  CAP  125.82  3.000
 KGD  CAV  CAR  CAU  123.82  3.000
 KGD  CAV  CAR  CAQ  117.84  3.000
 KGD  CAU  CAR  CAQ  118.34  3.000
 KGD  H24  CAS  H23  106.77  3.000
 KGD  H24  CAS  CAW  109.50  3.000
 KGD  H23  CAS  CAW  110.02  3.000
 KGD  H24  CAS  CAT  108.55  3.000
 KGD  H23  CAS  CAT  108.76  3.000
 KGD  CAW  CAS  CAT  113.04  3.000
 KGD  H26  CAT  H25  106.42  3.000
 KGD  H26  CAT  CAX  108.94  3.000
 KGD  H25  CAT  CAX  111.87  3.000
 KGD  H26  CAT  CAS  109.13  3.000
 KGD  H25  CAT  CAS  108.92  3.000
 KGD  CAX  CAT  CAS  111.41  3.000
 KGD  H29  CAU  H28  107.52  3.000
 KGD  H29  CAU  H27  106.79  3.000
 KGD  H28  CAU  H27  107.45  3.000
 KGD  H29  CAU  CAR  110.73  3.000
 KGD  H28  CAU  CAR  113.03  3.000
 KGD  H27  CAU  CAR  111.04  3.000
 KGD  H30  CAV  CBB  115.60  3.000
 KGD  H30  CAV  CAR  117.05  3.000
 KGD  CBB  CAV  CAR  127.35  3.000
 KGD  CBA  CAW  CAZ  124.19  3.000
 KGD  CAZ  CAW  CAS  115.88  3.000
 KGD  CBA  CAW  CAS  119.93  3.000
 KGD  H32  CAX  CAY  117.38  3.000
 KGD  H32  CAX  CAT  114.54  3.000
 KGD  CAY  CAX  CAT  128.06  3.000
 KGD  CBD  CAY  CBC  114.31  3.000
 KGD  CBD  CAY  CAX  124.79  3.000
 KGD  CBC  CAY  CAX  120.90  3.000
 KGD  H35  CAZ  H34  107.64  3.000
 KGD  H35  CAZ  H33  106.48  3.000
 KGD  H34  CAZ  H33  107.35  3.000
 KGD  H35  CAZ  CAW  110.33  3.000
 KGD  H34  CAZ  CAW  113.34  3.000
 KGD  H33  CAZ  CAW  111.38  3.000
 KGD  H36  CBA  CBE  115.33  3.000
 KGD  H36  CBA  CAW  117.51  3.000
 KGD  CBE  CBA  CAW  127.15  3.000
 KGD  H37  CBB  CBG  118.10  3.000
 KGD  H37  CBB  CAV  118.99  3.000
 KGD  CBG  CBB  CAV  122.91  3.000
 KGD  H41  CBC  H40  107.99  3.000
 KGD  H41  CBC  H39  108.04  3.000
 KGD  H40  CBC  H39  106.35  3.000
 KGD  H41  CBC  CAY  112.20  3.000
 KGD  H40  CBC  CAY  111.02  3.000
 KGD  H39  CBC  CAY  111.00  3.000
 KGD  H44  CBD  H43  107.70  3.000
 KGD  H44  CBD  H42  107.87  3.000
 KGD  H43  CBD  H42  106.28  3.000
 KGD  H44  CBD  CAY  113.66  3.000
 KGD  H43  CBD  CAY  110.44  3.000
 KGD  H42  CBD  CAY  110.58  3.000
 KGD  H45  CBE  CBF  119.45  3.000
 KGD  H45  CBE  CBA  118.23  3.000
 KGD  CBF  CBE  CBA  122.31  3.000
 KGD  H47  CBF  CBH  115.81  3.000
 KGD  H47  CBF  CBE  117.95  3.000
 KGD  CBH  CBF  CBE  126.24  3.000
 KGD  H49  CBG  CBI  119.06  3.000
 KGD  H49  CBG  CBB  118.21  3.000
 KGD  CBI  CBG  CBB  122.73  3.000
 KGD  CBK  CBH  CBJ  123.80  3.000
 KGD  CBK  CBH  CBF  118.39  3.000
 KGD  CBJ  CBH  CBF  117.81  3.000
 KGD  H52  CBI  CBL  117.02  3.000
 KGD  H52  CBI  CBG  115.50  3.000
 KGD  CBL  CBI  CBG  127.48  3.000
 KGD  H54  CBJ  CBM  115.37  3.000
 KGD  H54  CBJ  CBH  116.97  3.000
 KGD  CBM  CBJ  CBH  127.65  3.000
 KGD  H58  CBK  H57  107.47  3.000
 KGD  H58  CBK  H56  106.74  3.000
 KGD  H57  CBK  H56  107.52  3.000
 KGD  H58  CBK  CBH  111.05  3.000
 KGD  H57  CBK  CBH  112.95  3.000
 KGD  H56  CBK  CBH  110.82  3.000
 KGD  CBO  CBL  CBN  118.45  3.000
 KGD  CBO  CBL  CBI  123.72  3.000
 KGD  CBN  CBL  CBI  117.82  3.000
 KGD  H59  CBM  CBN  119.30  3.000
 KGD  H59  CBM  CBJ  118.55  3.000
 KGD  CBN  CBM  CBJ  122.16  3.000
 KGD  H61  CBN  CBM  117.98  3.000
 KGD  H61  CBN  CBL  116.02  3.000
 KGD  CBM  CBN  CBL  126.00  3.000
 KGD  H64  CBO  H63  107.50  3.000
 KGD  H64  CBO  H62  107.48  3.000
 KGD  H63  CBO  H62  106.80  3.000
 KGD  H64  CBO  CBL  112.98  3.000
 KGD  H63  CBO  CBL  110.74  3.000
 KGD  H62  CBO  CBL  111.05  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
 KGD  Var_01  CAI  CAH  CAD  CAB    -1.53  30.0  1
 KGD  Var_02  CAI  CAE  CAC  CAB    55.65  30.0  1
 KGD  Var_03  CAH  CAI  CAE  CAC   -33.30  30.0  1
 KGD  Var_04  CAH  CAD  CAB  CAC    23.14  30.0  1
 KGD  Var_05  CAE  CAC  CAB  CAD   -49.84  30.0  1
 KGD  Var_06  CAL  CAJ  CAD  CAB   133.19  30.0  3
 KGD  Var_07  H8   CAG  CAB  CAC    64.08  30.0  3
 KGD  Var_08  H5   CAF  CAB  CAC   177.82  30.0  3
 KGD  Var_09  H12  CAK  CAH  CAD  -140.13  30.0  3
 KGD  Var_10  CAM  CAL  CAJ  CAD  -176.18   0.0  2
 KGD  Var_11  CAP  CAO  CAM  CAL  -178.64   0.0  2
 KGD  Var_12  CAR  CAQ  CAP  CAO  -178.51   0.0  2
 KGD  Var_13  CBB  CAV  CAR  CAQ  -179.12   0.0  2
 KGD  Var_14  CBE  CBA  CAW  CAS  -177.94   0.0  2
 KGD  Var_15  CBC  CAY  CAX  CAT  -179.07   0.0  2
 KGD  Var_16  CBI  CBG  CBB  CAV  -179.16   0.0  2
 KGD  Var_17  CBH  CBF  CBE  CBA  -179.03   0.0  2
 KGD  Var_18  CBM  CBJ  CBH  CBF  -179.45   0.0  2
 KGD  Var_19  CBN  CBL  CBI  CBG  -179.04   0.0  2
 KGD  Var_20  CBL  CBN  CBM  CBJ  -179.59   0.0  2
 KGD  Var_21  CAN  CAM  CAL  CAJ    -3.57  30.0  2
 KGD  Var_22  CAQ  CAP  CAO  CAM   176.81  30.0  2
 KGD  Var_23  CAU  CAR  CAQ  CAP    -1.23  30.0  1
 KGD  Var_24  CBG  CBB  CAV  CAR   179.51  30.0  1
 KGD  Var_25  CAY  CAX  CAT  CAS   111.24  30.0  3
 KGD  Var_26  CBA  CAW  CAS  CAT   114.22  30.0  3
 KGD  Var_27  CBF  CBE  CBA  CAW  -179.49  30.0  2
 KGD  Var_28  CAX  CAT  CAS  CAW   178.26  30.0  1
 KGD  Var_29  CBL  CBI  CBG  CBB   177.95  30.0  2
 KGD  Var_30  CBJ  CBH  CBF  CBE  -179.71  30.0  2
 KGD  Var_31  CBN  CBM  CBJ  CBH   179.77  30.0  2
 KGD  Var_32  CBM  CBN  CBL  CBI   178.09  30.0  3
 KGD  Var_33  H16  CAN  CAM  CAL    60.77  30.0  3
 KGD  Var_34  H27  CAU  CAR  CAQ    54.54  30.0  3
 KGD  Var_35  H33  CAZ  CAW  CAS    75.35  30.0  3
 KGD  Var_36  H39  CBC  CAY  CAX   121.55  30.0  3
 KGD  Var_37  H42  CBD  CAY  CAX   119.86  30.0  3
 KGD  Var_38  H56  CBK  CBH  CBF    61.57  30.0  3
 KGD  Var_39  H62  CBO  CBL  CBI   127.50  30.0  3

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
 KGD  plan-1   CBG  0.020
 KGD  plan-1   CBI  0.020
 KGD  plan-1   CBL  0.020
 KGD  plan-1   CBN  0.020
 KGD  plan-1   CBO  0.020
 KGD  plan-1   H52  0.020
 KGD  plan-2   CBJ  0.020
 KGD  plan-2   CBL  0.020
 KGD  plan-2   CBM  0.020
 KGD  plan-2   CBN  0.020
 KGD  plan-2   H59  0.020
 KGD  plan-2   H61  0.020
 KGD  plan-3   CBF  0.020
 KGD  plan-3   CBH  0.020
 KGD  plan-3   CBJ  0.020
 KGD  plan-3   CBK  0.020
 KGD  plan-3   CBM  0.020
 KGD  plan-3   H54  0.020
 KGD  plan-4   CBA  0.020
 KGD  plan-4   CBE  0.020
 KGD  plan-4   CBF  0.020
 KGD  plan-4   CBH  0.020
 KGD  plan-4   H45  0.020
 KGD  plan-4   H47  0.020
 KGD  plan-5   CAS  0.020
 KGD  plan-5   CAW  0.020
 KGD  plan-5   CAZ  0.020
 KGD  plan-5   CBA  0.020
 KGD  plan-5   CBE  0.020
 KGD  plan-5   H36  0.020
 KGD  plan-6   CAT  0.020
 KGD  plan-6   CAX  0.020
 KGD  plan-6   CAY  0.020
 KGD  plan-6   CBC  0.020
 KGD  plan-6   CBD  0.020
 KGD  plan-6   H32  0.020
 KGD  plan-7   CAE  0.020
 KGD  plan-7   CAH  0.020
 KGD  plan-7   CAI  0.020
 KGD  plan-7   OAA  0.020
 KGD  plan-8   CAD  0.020
 KGD  plan-8   CAJ  0.020
 KGD  plan-8   CAL  0.020
 KGD  plan-8   CAM  0.020
 KGD  plan-8   H11  0.020
 KGD  plan-8   H15  0.020
 KGD  plan-9   CAL  0.020
 KGD  plan-9   CAM  0.020
 KGD  plan-9   CAN  0.020
 KGD  plan-9   CAO  0.020
 KGD  plan-9   CAP  0.020
 KGD  plan-9   H19  0.020
 KGD  plan-10  CAO  0.020
 KGD  plan-10  CAP  0.020
 KGD  plan-10  CAQ  0.020
 KGD  plan-10  CAR  0.020
 KGD  plan-10  H20  0.020
 KGD  plan-10  H22  0.020
 KGD  plan-11  CAQ  0.020
 KGD  plan-11  CAR  0.020
 KGD  plan-11  CAU  0.020
 KGD  plan-11  CAV  0.020
 KGD  plan-11  CBB  0.020
 KGD  plan-11  H30  0.020
 KGD  plan-12  CAV  0.020
 KGD  plan-12  CBB  0.020
 KGD  plan-12  CBG  0.020
 KGD  plan-12  CBI  0.020
 KGD  plan-12  H37  0.020
 KGD  plan-12  H49  0.020

