# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 07:36:12 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: beta,beta-carotene-4,4'-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(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
 45D  45D  beta,beta-carotene-4,4'-dione  ligand  94  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_45D
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
 45D  O01   O  O     0  -0.424  -13.2655  -2.6344  -1.2681
 45D  O02   O  O     0  -0.424   13.2360   2.6596  -1.2416
 45D  C03   C  CR6   0  -0.178  -12.3906   0.4461   1.4051
 45D  C04   C  CT    0  -0.178   12.3809  -0.4316   1.4259
 45D  C05   C  C     0  -0.429  -13.2639  -0.7491   1.7850
 45D  C06   C  CH2   0  -0.429   13.2505   0.7670   1.8031
 45D  C07   C  CR6   0   0.177  -11.5122   0.0960   0.2070
 45D  C08   C  C     0   0.178   11.5032  -0.0886   0.2249
 45D  C09   C  C     0  -0.572  -13.9817  -1.3582   0.5991
 45D  C10   C  CH2   0  -0.571   13.9656   1.3766   0.6159
 45D  C11   C  CH3   0  -0.640  -11.5291   0.7895   2.6264
 45D  C12   C  CH3   0  -0.641  -13.2577   1.6613   1.0479
 45D  C14   C  CH3   0  -0.640   11.5188  -0.7724   2.6475
 45D  C15   C  CR6   0  -0.109  -11.8181  -0.8848  -0.6797
 45D  C16   C  C     0  -0.109   11.8049   0.8929  -0.6627
 45D  C17   C  CR6   0   0.384  -13.0285  -1.7125  -0.5062
 45D  C18   C  C     0   0.384   13.0084   1.7300  -0.4861
 45D  C19   C  C1    0  -0.330  -10.3237   0.9379   0.0671
 45D  C20   C  C1    0  -0.329   10.3203  -0.9378   0.0848
 45D  C21   C  CH3   0  -0.729  -11.0195  -1.1925  -1.9143
 45D  C22   C  CH3   0  -0.730   11.0059   1.1934  -1.8990
 45D  C23   C  C1    0  -0.245   -9.0764   0.4771  -0.1235
 45D  C24   C  C1    0  -0.246    9.0717  -0.4872  -0.1218
 45D  C25   C  C     0   0.116   -7.8790   1.2937  -0.1891
 45D  C26   C  C     0   0.116    7.8792  -1.3112  -0.1785
 45D  C27   C  CH3   0  -0.762   -8.0310   2.7805  -0.0948
 45D  C28   C  CH3   0  -0.764    8.0380  -2.7957  -0.0592
 45D  C29   C  C1    0  -0.296   -6.6883   0.6573  -0.3181
 45D  C30   C  C1    0  -0.296    6.6854  -0.6827  -0.3188
 45D  C31   C  C1    0  -0.258   -5.3859   1.2559  -0.3977
 45D  C32   C  C1    0  -0.260    5.3850  -1.2880  -0.3793
 45D  C33   C  C1    0  -0.285   -4.2545   0.5187  -0.4705
 45D  C34   C  C1    0  -0.285    4.2509  -0.5568  -0.4684
 45D  C35   C  C     0   0.120   -2.9112   1.0445  -0.5372
 45D  C36   C  C     0   0.120    2.9088  -1.0885  -0.5079
 45D  C37   C  C1    0  -0.302   -1.8807   0.1571  -0.5480
 45D  C38   C  C1    0  -0.302    1.8759  -0.2049  -0.5500
 45D  C39   C  CH3   0  -0.762   -2.7295   2.5322  -0.5782
 45D  C40   C  CH3   0  -0.762    2.7316  -2.5773  -0.4859
 45D  C41   C  C1    0  -0.252   -0.4806   0.4548  -0.5750
 45D  C42   C  C1    0  -0.252    0.4761  -0.5054  -0.5560
 45D  H052  H  H     0   0.239  -12.6310  -1.5128   2.2481
 45D  H051  H  H     0   0.242  -13.9859  -0.4449   2.5464
 45D  H062  H  HCH2  0   0.239   12.6155   1.5296   2.2655
 45D  H061  H  HCH2  0   0.243   13.9739   0.4668   2.5649
 45D  H092  H  H     0   0.267  -14.5408  -2.2495   0.8886
 45D  H091  H  H     0   0.266  -14.7152  -0.6582   0.1831
 45D  H102  H  HCH2  0   0.266   14.5247   2.2683   0.9042
 45D  H101  H  HCH2  0   0.265   14.6984   0.6771   0.1979
 45D  H113  H  HCH3  0   0.235  -12.1685   0.8970   3.5049
 45D  H111  H  HCH3  0   0.233  -10.8058  -0.0005   2.8347
 45D  H112  H  HCH3  0   0.232  -10.9800   1.7237   2.5074
 45D  H122  H  HCH3  0   0.237  -12.6477   2.5230   0.7713
 45D  H123  H  HCH3  0   0.236  -13.9342   1.4586   0.2169
 45D  H121  H  HCH3  0   0.235  -13.8609   1.9540   1.9099
 45D  H131  H  HCH3  0   0.235   13.8555  -1.9327   1.9382
 45D  H132  H  HCH3  0   0.237   12.6447  -2.5106   0.8017
 45D  H133  H  HCH3  0   0.236   13.9284  -1.4448   0.2432
 45D  H141  H  HCH3  0   0.233   10.7925   0.0162   2.8511
 45D  H143  H  HCH3  0   0.232   10.9732  -1.7091   2.5325
 45D  H142  H  HCH3  0   0.235   12.1572  -0.8735   3.5275
 45D  H191  H  H     0   0.266  -10.4762   2.0024   0.2209
 45D  H201  H  H     0   0.266   10.4769  -1.9994   0.2539
 45D  H212  H  HCH3  0   0.241  -10.4143  -2.0936  -1.7927
 45D  H213  H  HCH3  0   0.242  -11.6794  -1.3705  -2.7633
 45D  H211  H  HCH3  0   0.245  -10.3449  -0.3813  -2.1750
 45D  H223  H  HCH3  0   0.241   10.3788   2.0786  -1.7735
 45D  H222  H  HCH3  0   0.243   11.6657   1.3932  -2.7431
 45D  H221  H  HCH3  0   0.245   10.3519   0.3684  -2.1697
 45D  H231  H  H     0   0.253   -8.9242  -0.5947  -0.2087
 45D  H241  H  H     0   0.253    8.9133   0.5822  -0.2232
 45D  H273  H  HCH3  0   0.247   -8.4655   3.0648   0.8663
 45D  H272  H  HCH3  0   0.258   -7.0894   3.3130  -0.1969
 45D  H271  H  HCH3  0   0.248   -8.7044   3.1546  -0.8684
 45D  H281  H  HCH3  0   0.246    8.4613  -3.0637   0.9116
 45D  H282  H  HCH3  0   0.260    7.1007  -3.3348  -0.1661
 45D  H283  H  HCH3  0   0.248    8.7235  -3.1777  -0.8180
 45D  H291  H  H     0   0.244   -6.7074  -0.4291  -0.3600
 45D  H301  H  H     0   0.244    6.6995   0.4029  -0.3811
 45D  H311  H  H     0   0.256   -5.3118   2.3370  -0.3906
 45D  H321  H  H     0   0.259    5.3144  -2.3685  -0.3405
 45D  H331  H  H     0   0.243   -4.3469  -0.5646  -0.4675
 45D  H341  H  H     0   0.243    4.3398   0.5264  -0.4995
 45D  H371  H  H     0   0.244   -2.1358  -0.8993  -0.5173
 45D  H381  H  H     0   0.244    2.1287   0.8524  -0.5664
 45D  H393  H  HCH3  0   0.249   -3.1033   2.9995   0.3357
 45D  H392  H  HCH3  0   0.258   -1.6907   2.8289  -0.6972
 45D  H391  H  HCH3  0   0.247   -3.2893   2.9685  -1.4076
 45D  H401  H  HCH3  0   0.248    3.1339  -3.0069   0.4344
 45D  H402  H  HCH3  0   0.258    1.6912  -2.8821  -0.5621
 45D  H403  H  HCH3  0   0.248    3.2694  -3.0444  -1.3132
 45D  H411  H  H     0   0.252   -0.1645   1.4927  -0.5990
 45D  H421  H  H     0   0.253    0.1608  -1.5436  -0.5307
 45D  C13   C  CH3   0  -0.640   13.2518  -1.6458   1.0746

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
 45D  O01  C17   double  1.219  0.020  1.219
 45D  C17  C09   single  1.502  0.020  1.502
 45D  C17  C15   single  1.477  0.020  1.477
 45D  C21  C15   single  1.502  0.020  1.502
 45D  C09  C05   single  1.514  0.020  1.514
 45D  C15  C07   double  1.357  0.020  1.357
 45D  C05  C03   single  1.528  0.020  1.528
 45D  C07  C03   single  1.526  0.020  1.526
 45D  C07  C19   single  1.463  0.020  1.463
 45D  C03  C12   single  1.535  0.020  1.535
 45D  C03  C11   single  1.534  0.020  1.534
 45D  C19  C23   double  1.343  0.020  1.343
 45D  C23  C25   single  1.451  0.020  1.451
 45D  C25  C27   single  1.497  0.020  1.497
 45D  C25  C29   double  1.356  0.020  1.356
 45D  C29  C31   single  1.436  0.020  1.436
 45D  C31  C33   double  1.352  0.020  1.352
 45D  C33  C35   single  1.444  0.020  1.444
 45D  C35  C37   double  1.360  0.020  1.360
 45D  C35  C39   single  1.499  0.020  1.499
 45D  C37  C41   single  1.432  0.020  1.432
 45D  C41  C42   double  1.356  0.020  1.356
 45D  C42  C38   single  1.432  0.020  1.432
 45D  C40  C36   single  1.499  0.020  1.499
 45D  C38  C36   double  1.360  0.020  1.360
 45D  C36  C34   single  1.444  0.020  1.444
 45D  C34  C32   double  1.352  0.020  1.352
 45D  C32  C30   single  1.436  0.020  1.436
 45D  C28  C26   single  1.498  0.020  1.498
 45D  C30  C26   double  1.356  0.020  1.356
 45D  C26  C24   single  1.451  0.020  1.451
 45D  C24  C20   double  1.343  0.020  1.343
 45D  C20  C08   single  1.463  0.020  1.463
 45D  C14  C04   single  1.534  0.020  1.534
 45D  C08  C04   single  1.527  0.020  1.527
 45D  C08  C16   double  1.357  0.020  1.357
 45D  C22  C16   single  1.502  0.020  1.502
 45D  C13  C04   single  1.535  0.020  1.535
 45D  C04  C06   single  1.528  0.020  1.528
 45D  C16  C18   single  1.477  0.020  1.477
 45D  C06  C10   single  1.514  0.020  1.514
 45D  C18  C10   single  1.502  0.020  1.502
 45D  C18  O02   double  1.219  0.020  1.219
 45D  C05  H052  single  0.970  0.020  1.090
 45D  C05  H051  single  0.970  0.020  1.090
 45D  C06  H062  single  0.970  0.020  1.090
 45D  C06  H061  single  0.970  0.020  1.090
 45D  C09  H092  single  0.970  0.020  1.090
 45D  C09  H091  single  0.970  0.020  1.090
 45D  C10  H102  single  0.970  0.020  1.090
 45D  C10  H101  single  0.970  0.020  1.090
 45D  C11  H113  single  0.970  0.020  1.090
 45D  C11  H111  single  0.970  0.020  1.090
 45D  C11  H112  single  0.970  0.020  1.090
 45D  C12  H122  single  0.970  0.020  1.090
 45D  C12  H123  single  0.970  0.020  1.090
 45D  C12  H121  single  0.970  0.020  1.090
 45D  C13  H131  single  0.970  0.020  1.090
 45D  C13  H132  single  0.970  0.020  1.090
 45D  C13  H133  single  0.970  0.020  1.090
 45D  C14  H141  single  0.970  0.020  1.090
 45D  C14  H143  single  0.970  0.020  1.090
 45D  C14  H142  single  0.970  0.020  1.090
 45D  C19  H191  single  0.930  0.020  1.080
 45D  C20  H201  single  0.930  0.020  1.080
 45D  C21  H212  single  0.970  0.020  1.090
 45D  C21  H213  single  0.970  0.020  1.090
 45D  C21  H211  single  0.970  0.020  1.090
 45D  C22  H223  single  0.970  0.020  1.090
 45D  C22  H222  single  0.970  0.020  1.090
 45D  C22  H221  single  0.970  0.020  1.090
 45D  C23  H231  single  0.930  0.020  1.080
 45D  C24  H241  single  0.930  0.020  1.080
 45D  C27  H273  single  0.970  0.020  1.090
 45D  C27  H272  single  0.970  0.020  1.090
 45D  C27  H271  single  0.970  0.020  1.090
 45D  C28  H281  single  0.970  0.020  1.090
 45D  C28  H282  single  0.970  0.020  1.090
 45D  C28  H283  single  0.970  0.020  1.090
 45D  C29  H291  single  0.930  0.020  1.080
 45D  C30  H301  single  0.930  0.020  1.080
 45D  C31  H311  single  0.930  0.020  1.080
 45D  C32  H321  single  0.930  0.020  1.080
 45D  C33  H331  single  0.930  0.020  1.080
 45D  C34  H341  single  0.930  0.020  1.080
 45D  C37  H371  single  0.930  0.020  1.080
 45D  C38  H381  single  0.930  0.020  1.080
 45D  C39  H393  single  0.970  0.020  1.090
 45D  C39  H392  single  0.970  0.020  1.090
 45D  C39  H391  single  0.970  0.020  1.090
 45D  C40  H401  single  0.970  0.020  1.090
 45D  C40  H402  single  0.970  0.020  1.090
 45D  C40  H403  single  0.970  0.020  1.090
 45D  C41  H411  single  0.930  0.020  1.080
 45D  C42  H421  single  0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 45D  C12   C03  C11   108.99  3.000
 45D  C11   C03  C07   110.68  3.000
 45D  C12   C03  C07   108.91  3.000
 45D  C11   C03  C05   107.35  3.000
 45D  C12   C03  C05   110.74  3.000
 45D  C07   C03  C05   110.16  3.000
 45D  C14   C04  C13   109.00  3.000
 45D  C13   C04  C08   108.90  3.000
 45D  C14   C04  C08   110.69  3.000
 45D  C13   C04  C06   110.74  3.000
 45D  C08   C04  C06   110.19  3.000
 45D  C14   C04  C06   107.31  3.000
 45D  H051  C05  H052  106.34  3.000
 45D  H051  C05  C09   110.16  3.000
 45D  H052  C05  C09   108.95  3.000
 45D  H051  C05  C03   109.46  3.000
 45D  H052  C05  C03   108.69  3.000
 45D  C09   C05  C03   113.01  3.000
 45D  H061  C06  H062  106.31  3.000
 45D  H061  C06  C10   110.17  3.000
 45D  H062  C06  C10   108.94  3.000
 45D  H061  C06  C04   109.47  3.000
 45D  H062  C06  C04   108.70  3.000
 45D  C10   C06  C04   113.02  3.000
 45D  C19   C07  C15   122.44  3.000
 45D  C19   C07  C03   114.24  3.000
 45D  C15   C07  C03   123.29  3.000
 45D  C20   C08  C16   122.47  3.000
 45D  C16   C08  C04   123.31  3.000
 45D  C20   C08  C04   114.20  3.000
 45D  H091  C09  H092  106.23  3.000
 45D  H091  C09  C17   107.22  3.000
 45D  H092  C09  C17   109.13  3.000
 45D  H091  C09  C05   110.95  3.000
 45D  H092  C09  C05   111.33  3.000
 45D  C17   C09  C05   111.74  3.000
 45D  H101  C10  H102  106.24  3.000
 45D  H101  C10  C18   107.25  3.000
 45D  H102  C10  C18   109.16  3.000
 45D  H101  C10  C06   110.97  3.000
 45D  H102  C10  C06   111.34  3.000
 45D  C18   C10  C06   111.66  3.000
 45D  H112  C11  H111  107.90  3.000
 45D  H112  C11  H113  107.36  3.000
 45D  H111  C11  H113  107.82  3.000
 45D  H112  C11  C03   112.82  3.000
 45D  H111  C11  C03   111.24  3.000
 45D  H113  C11  C03   109.50  3.000
 45D  H121  C12  H123  107.98  3.000
 45D  H121  C12  H122  107.28  3.000
 45D  H123  C12  H122  107.47  3.000
 45D  H121  C12  C03   109.91  3.000
 45D  H123  C12  C03   112.38  3.000
 45D  H122  C12  C03   111.61  3.000
 45D  H142  C14  H143  107.34  3.000
 45D  H142  C14  H141  107.80  3.000
 45D  H143  C14  H141  107.91  3.000
 45D  H142  C14  C04   109.51  3.000
 45D  H143  C14  C04   112.84  3.000
 45D  H141  C14  C04   111.24  3.000
 45D  C21   C15  C17   114.68  3.000
 45D  C21   C15  C07   124.42  3.000
 45D  C17   C15  C07   120.87  3.000
 45D  C22   C16  C18   114.74  3.000
 45D  C18   C16  C08   120.86  3.000
 45D  C22   C16  C08   124.37  3.000
 45D  C15   C17  C09   118.33  3.000
 45D  C15   C17  O01   120.64  3.000
 45D  C09   C17  O01   120.99  3.000
 45D  C16   C18  C10   118.28  3.000
 45D  C10   C18  O02   121.01  3.000
 45D  C16   C18  O02   120.68  3.000
 45D  H191  C19  C23   119.11  3.000
 45D  H191  C19  C07   115.87  3.000
 45D  C23   C19  C07   124.78  3.000
 45D  H201  C20  C24   119.06  3.000
 45D  H201  C20  C08   115.84  3.000
 45D  C24   C20  C08   124.86  3.000
 45D  H211  C21  H213  108.11  3.000
 45D  H211  C21  H212  107.37  3.000
 45D  H213  C21  H212  106.71  3.000
 45D  H211  C21  C15   111.98  3.000
 45D  H213  C21  C15   110.60  3.000
 45D  H212  C21  C15   111.84  3.000
 45D  H221  C22  H222  108.09  3.000
 45D  H221  C22  H223  107.35  3.000
 45D  H222  C22  H223  106.74  3.000
 45D  H221  C22  C16   111.91  3.000
 45D  H222  C22  C16   110.62  3.000
 45D  H223  C22  C16   111.89  3.000
 45D  H231  C23  C25   115.87  3.000
 45D  H231  C23  C19   118.67  3.000
 45D  C25   C23  C19   125.43  3.000
 45D  H241  C24  C26   115.85  3.000
 45D  H241  C24  C20   118.70  3.000
 45D  C26   C24  C20   125.42  3.000
 45D  C29   C25  C27   124.12  3.000
 45D  C29   C25  C23   117.69  3.000
 45D  C27   C25  C23   118.18  3.000
 45D  C30   C26  C28   124.12  3.000
 45D  C30   C26  C24   117.66  3.000
 45D  C28   C26  C24   118.21  3.000
 45D  H271  C27  H272  107.46  3.000
 45D  H271  C27  H273  106.79  3.000
 45D  H272  C27  H273  107.44  3.000
 45D  H271  C27  C25   110.99  3.000
 45D  H272  C27  C25   113.13  3.000
 45D  H273  C27  C25   110.74  3.000
 45D  H283  C28  H282  107.44  3.000
 45D  H283  C28  H281  106.77  3.000
 45D  H282  C28  H281  107.46  3.000
 45D  H283  C28  C26   110.98  3.000
 45D  H282  C28  C26   113.11  3.000
 45D  H281  C28  C26   110.79  3.000
 45D  H291  C29  C31   115.49  3.000
 45D  H291  C29  C25   117.20  3.000
 45D  C31   C29  C25   127.31  3.000
 45D  H301  C30  C32   115.49  3.000
 45D  H301  C30  C26   117.20  3.000
 45D  C32   C30  C26   127.31  3.000
 45D  H311  C31  C33   119.14  3.000
 45D  H311  C31  C29   118.53  3.000
 45D  C33   C31  C29   122.32  3.000
 45D  H321  C32  C34   119.13  3.000
 45D  H321  C32  C30   118.56  3.000
 45D  C34   C32  C30   122.30  3.000
 45D  H331  C33  C35   116.23  3.000
 45D  H331  C33  C31   118.16  3.000
 45D  C35   C33  C31   125.61  3.000
 45D  H341  C34  C36   116.24  3.000
 45D  H341  C34  C32   118.16  3.000
 45D  C36   C34  C32   125.60  3.000
 45D  C39   C35  C37   123.73  3.000
 45D  C39   C35  C33   118.38  3.000
 45D  C37   C35  C33   117.89  3.000
 45D  C40   C36  C38   123.76  3.000
 45D  C38   C36  C34   117.87  3.000
 45D  C40   C36  C34   118.36  3.000
 45D  H371  C37  C41   115.60  3.000
 45D  H371  C37  C35   117.13  3.000
 45D  C41   C37  C35   127.27  3.000
 45D  H381  C38  C42   115.55  3.000
 45D  H381  C38  C36   117.11  3.000
 45D  C42   C38  C36   127.33  3.000
 45D  H391  C39  H392  107.33  3.000
 45D  H391  C39  H393  106.81  3.000
 45D  H392  C39  H393  107.57  3.000
 45D  H391  C39  C35   110.80  3.000
 45D  H392  C39  C35   112.94  3.000
 45D  H393  C39  C35   111.11  3.000
 45D  H403  C40  H402  107.36  3.000
 45D  H403  C40  H401  106.78  3.000
 45D  H402  C40  H401  107.54  3.000
 45D  H403  C40  C36   110.82  3.000
 45D  H402  C40  C36   112.99  3.000
 45D  H401  C40  C36   111.06  3.000
 45D  H411  C41  C42   118.17  3.000
 45D  H411  C41  C37   118.96  3.000
 45D  C42   C41  C37   122.87  3.000
 45D  H421  C42  C41   118.22  3.000
 45D  H421  C42  C38   118.99  3.000
 45D  C41   C42  C38   122.79  3.000
 45D  H133  C13  H132  107.49  3.000
 45D  H133  C13  H131  107.96  3.000
 45D  H132  C13  H131  107.28  3.000
 45D  H133  C13  C04   112.38  3.000
 45D  H132  C13  C04   111.62  3.000
 45D  H131  C13  C04   109.91  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
 45D  Var_01  C17   C09  C05  C03    53.72  30.0  1
 45D  Var_02  C17   C15  C07  C03    -1.81  30.0  1
 45D  Var_03  C18   C16  C08  C04    -1.92  30.0  1
 45D  Var_04  C18   C10  C06  C04    53.94  30.0  1
 45D  Var_05  C15   C07  C03  C05    23.28  30.0  1
 45D  Var_06  C16   C08  C04  C06    23.03  30.0  1
 45D  Var_07  C16   C18  C10  C06   -31.97  30.0  1
 45D  Var_08  C09   C17  C15  C07     5.76  30.0  1
 45D  Var_09  C09   C05  C03  C07   -48.82  30.0  1
 45D  Var_10  C10   C06  C04  C08   -48.64  30.0  1
 45D  Var_11  C10   C18  C16  C08     6.31  30.0  1
 45D  Var_12  C23   C19  C07  C03   130.89  30.0  2
 45D  Var_13  C24   C20  C08  C04   131.56  30.0  2
 45D  Var_14  H122  C12  C03  C05  -179.83  30.0  3
 45D  Var_15  H113  C11  C03  C05   -51.74  30.0  3
 45D  Var_16  H141  C14  C04  C06    67.41  30.0  3
 45D  Var_17  H131  C13  C04  C06    61.15  30.0  3
 45D  Var_18  H212  C21  C15  C07   104.24  30.0  3
 45D  Var_19  H223  C22  C16  C08   103.04  30.0  3
 45D  Var_20  C25   C23  C19  C07  -176.33   0.0  2
 45D  Var_21  C26   C24  C20  C08  -175.88   0.0  2
 45D  Var_22  C31   C29  C25  C23  -179.78   0.0  2
 45D  Var_23  C32   C30  C26  C24  -179.09   0.0  2
 45D  Var_24  C35   C33  C31  C29  -179.23   0.0  2
 45D  Var_25  C36   C34  C32  C30  -178.75   0.0  2
 45D  Var_26  C41   C37  C35  C33  -178.26   0.0  2
 45D  Var_27  C42   C38  C36  C34  -178.12   0.0  2
 45D  Var_28  C38   C42  C41  C37  -178.42   0.0  2
 45D  Var_29  C27   C25  C23  C19    -2.67  30.0  2
 45D  Var_30  C28   C26  C24  C20    -2.87  30.0  1
 45D  Var_31  C33   C31  C29  C25   177.20  30.0  2
 45D  Var_32  C34   C32  C30  C26   177.32  30.0  1
 45D  Var_33  C37   C35  C33  C31   177.21  30.0  2
 45D  Var_34  C40   C36  C34  C32    -1.72  30.0  1
 45D  Var_35  C42   C41  C37  C35   178.60  30.0  2
 45D  Var_36  C41   C42  C38  C36   178.75  30.0  1
 45D  Var_37  H273  C27  C25  C23    61.86  30.0  3
 45D  Var_38  H281  C28  C26  C24    62.39  30.0  3
 45D  Var_39  H393  C39  C35  C33    63.02  30.0  3
 45D  Var_40  H401  C40  C36  C34    61.55  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
 45D  plan-1   C37   0.020
 45D  plan-1   C38   0.020
 45D  plan-1   C41   0.020
 45D  plan-1   C42   0.020
 45D  plan-1   H411  0.020
 45D  plan-1   H421  0.020
 45D  plan-2   C34   0.020
 45D  plan-2   C36   0.020
 45D  plan-2   C38   0.020
 45D  plan-2   C40   0.020
 45D  plan-2   C42   0.020
 45D  plan-2   H381  0.020
 45D  plan-3   C30   0.020
 45D  plan-3   C32   0.020
 45D  plan-3   C34   0.020
 45D  plan-3   C36   0.020
 45D  plan-3   H321  0.020
 45D  plan-3   H341  0.020
 45D  plan-4   C24   0.020
 45D  plan-4   C26   0.020
 45D  plan-4   C28   0.020
 45D  plan-4   C30   0.020
 45D  plan-4   C32   0.020
 45D  plan-4   H301  0.020
 45D  plan-5   C08   0.020
 45D  plan-5   C20   0.020
 45D  plan-5   C24   0.020
 45D  plan-5   C26   0.020
 45D  plan-5   H201  0.020
 45D  plan-5   H241  0.020
 45D  plan-6   O01   0.020
 45D  plan-6   C09   0.020
 45D  plan-6   C15   0.020
 45D  plan-6   C17   0.020
 45D  plan-7   O02   0.020
 45D  plan-7   C10   0.020
 45D  plan-7   C16   0.020
 45D  plan-7   C18   0.020
 45D  plan-8   C07   0.020
 45D  plan-8   C19   0.020
 45D  plan-8   C23   0.020
 45D  plan-8   C25   0.020
 45D  plan-8   H191  0.020
 45D  plan-8   H231  0.020
 45D  plan-9   C23   0.020
 45D  plan-9   C25   0.020
 45D  plan-9   C27   0.020
 45D  plan-9   C29   0.020
 45D  plan-9   C31   0.020
 45D  plan-9   H291  0.020
 45D  plan-10  C29   0.020
 45D  plan-10  C31   0.020
 45D  plan-10  C33   0.020
 45D  plan-10  C35   0.020
 45D  plan-10  H311  0.020
 45D  plan-10  H331  0.020
 45D  plan-11  C33   0.020
 45D  plan-11  C35   0.020
 45D  plan-11  C37   0.020
 45D  plan-11  C39   0.020
 45D  plan-11  C41   0.020
 45D  plan-11  H371  0.020

