# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:17:02 2022
#   Inital geometry file: a 273 line input string
#   Ligand name: (3S,7S,11S,3'S,7'S,11'S)-1,1'-[(2R)-propane-1,2-diylbis(oxy)]bis(3,7,11,15-tetramethylhexadecane)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(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
 PH1  PH1  (3S,7S,11S,3'S,7'S,11'S)-1,1'-[(2R)-propane-1,2-diylbis(oxy)]bis(3,7,11,15-tetramethylhexadecane)  ligand  133  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PH1
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
 PH1  O1    O  O2    0  -0.492   -6.6634   0.0091    1.2541
 PH1  C1    C  CH2   0  -0.126   -6.5492   0.2617    2.6359
 PH1  C2    C  CH2   0  -0.451   -5.2650  -0.3533    3.1596
 PH1  C3    C  CH1   0  -0.236   -5.0269  -0.0869    4.6497
 PH1  C4    C  CH3   0  -0.673   -6.0826  -0.7722    5.5152
 PH1  C5    C  CH2   0  -0.394   -3.6118  -0.5271    5.0371
 PH1  C6    C  CH2   0  -0.431   -3.1998  -0.1713    6.4608
 PH1  C7    C  CH2   0  -0.394   -1.7680  -0.5911    6.7764
 PH1  C8    C  CH1   0  -0.223   -1.2671  -0.2052    8.1715
 PH1  C9    C  CH3   0  -0.673   -2.0851  -0.8812    9.2686
 PH1  C10   C  CH2   0  -0.395    0.2228  -0.5417    8.2909
 PH1  C11   C  CH2   0  -0.431    0.8947  -0.0915    9.5831
 PH1  C12   C  CH2   0  -0.394    2.3816  -0.4316    9.6062
 PH1  C13   C  CH1   0  -0.223    3.1554   0.0950   10.8180
 PH1  C14   C  CH3   0  -0.672    2.5991  -0.4492   12.1309
 PH1  C15   C  CH2   0  -0.395    4.6437  -0.2293   10.6589
 PH1  C16   C  CH2   0  -0.430    5.5568   0.3597   11.7284
 PH1  C17   C  CH2   0  -0.393    7.0287   0.0725   11.4517
 PH1  C18   C  CH1   0  -0.231    7.9885   0.4825   12.5699
 PH1  C19   C  CH3   0  -0.651    9.4107   0.0430   12.2351
 PH1  C20   C  CH3   0  -0.658    7.9484   1.9829   12.8432
 PH1  O31   O  O2    0  -0.498   -6.9008   0.6429   -1.4758
 PH1  C31   C  CH2   0  -0.130   -6.6626  -0.0384   -2.6865
 PH1  C32   C  CH2   0  -0.450   -5.4969   0.6147   -3.4049
 PH1  C33   C  CH1   0  -0.235   -5.0958  -0.0996   -4.6995
 PH1  C34   C  CH3   0  -0.673   -6.2259  -0.0920   -5.7276
 PH1  C35   C  CH2   0  -0.395   -3.8163   0.5262   -5.2628
 PH1  C36   C  CH2   0  -0.432   -3.2074  -0.2260   -6.4414
 PH1  C37   C  CH2   0  -0.395   -1.9242   0.4180   -6.9540
 PH1  C38   C  CH1   0  -0.222   -1.2071  -0.3636   -8.0591
 PH1  C39   C  CH3   0  -0.672   -2.1025  -0.5575   -9.2807
 PH1  C40   C  CH2   0  -0.397    0.1038   0.3382   -8.4259
 PH1  C41   C  CH2   0  -0.430    1.0340  -0.4617   -9.3316
 PH1  C42   C  CH2   0  -0.396    2.3087   0.3023   -9.6710
 PH1  C43   C  CH1   0  -0.222    3.3292  -0.4656  -10.5160
 PH1  C44   C  CH3   0  -0.673    2.7380  -0.9111  -11.8508
 PH1  C45   C  CH2   0  -0.395    4.5821   0.3929  -10.7116
 PH1  C46   C  CH2   0  -0.432    5.7445  -0.3021  -11.4114
 PH1  C47   C  CH2   0  -0.391    6.9892   0.5758  -11.4766
 PH1  C48   C  CH1   0  -0.230    8.1613  -0.0204  -12.2588
 PH1  C49   C  CH3   0  -0.651    9.3058   0.9851  -12.3398
 PH1  C50   C  CH3   0  -0.659    8.6492  -1.3370  -11.6616
 PH1  C51   C  CH2   0  -0.131   -7.8284   0.5652    0.7053
 PH1  C52   C  CH1   0   0.013   -7.9927   0.1352   -0.7378
 PH1  C53   C  CH3   0  -0.694   -9.3302   0.6306   -1.2751
 PH1  H11   H  HCH2  0   0.195   -7.4227  -0.1483    3.1611
 PH1  H12   H  HCH2  0   0.191   -6.5453   1.3447    2.8314
 PH1  H21   H  HCH2  0   0.226   -4.4258   0.0524    2.5853
 PH1  H22   H  HCH2  0   0.216   -5.2756  -1.4349    2.9837
 PH1  H3    H  HCH1  0   0.210   -5.0941   0.9968    4.8134
 PH1  H41   H  HCH3  0   0.214   -6.0293  -1.8574    5.3941
 PH1  H42   H  HCH3  0   0.233   -5.9467  -0.5520    6.5738
 PH1  H43A  H  HCH3  0   0.232   -7.0944  -0.4604    5.2566
 PH1  H51   H  HCH2  0   0.214   -2.9003  -0.0702    4.3409
 PH1  H52A  H  HCH2  0   0.204   -3.5240  -1.6110    4.8930
 PH1  H61   H  HCH2  0   0.216   -3.8841  -0.6421    7.1698
 PH1  H62   H  HCH2  0   0.206   -3.3036   0.9099    6.6088
 PH1  H71   H  HCH2  0   0.211   -1.1001  -0.1460    6.0306
 PH1  H72   H  HCH2  0   0.202   -1.6749  -1.6774    6.6550
 PH1  H8    H  HCH1  0   0.202   -1.3777   0.8822    8.2791
 PH1  H91   H  HCH3  0   0.210   -1.9742  -1.9678    9.2157
 PH1  H92   H  HCH3  0   0.230   -1.7764  -0.5650   10.2647
 PH1  H93   H  HCH3  0   0.230   -3.1481  -0.6551    9.1821
 PH1  H101  H  HCH2  0   0.211    0.7524  -0.0885    7.4452
 PH1  H102  H  HCH2  0   0.201    0.3488  -1.6259    8.1777
 PH1  H111  H  HCH2  0   0.216    0.3994  -0.5573   10.4378
 PH1  H112  H  HCH2  0   0.204    0.7644   0.9902    9.7054
 PH1  H121  H  HCH2  0   0.210    2.8465  -0.0318    8.6977
 PH1  H122  H  HCH2  0   0.201    2.5025  -1.5206    9.5509
 PH1  H13   H  HCH1  0   0.202    3.0500   1.1882   10.8316
 PH1  H141  H  HCH3  0   0.209    2.7003  -1.5373   12.1746
 PH1  H142  H  HCH3  0   0.230    3.1206  -0.0350   12.9940
 PH1  H143  H  HCH3  0   0.230    1.5423  -0.2116   12.2555
 PH1  H151  H  HCH2  0   0.211    4.9768   0.1321    9.6794
 PH1  H152  H  HCH2  0   0.202    4.7696  -1.3189   10.6362
 PH1  H161  H  HCH2  0   0.211    5.2960  -0.0457   12.7109
 PH1  H162  H  HCH2  0   0.211    5.3861   1.4392   11.7885
 PH1  H171  H  HCH2  0   0.202    7.3316   0.5703   10.5219
 PH1  H172  H  HCH2  0   0.210    7.1461  -1.0017   11.2673
 PH1  H18   H  HCH1  0   0.207    7.6783  -0.0391   13.4839
 PH1  H191  H  HCH3  0   0.223   10.1025   0.2765   13.0464
 PH1  H192  H  HCH3  0   0.221    9.4652  -1.0315   12.0502
 PH1  H193  H  HCH3  0   0.211    9.7717   0.5520   11.3380
 PH1  H201  H  HCH3  0   0.210    8.2067   2.5462   11.9424
 PH1  H202  H  HCH3  0   0.228    6.9644   2.3180   13.1724
 PH1  H203  H  HCH3  0   0.223    8.6638   2.2596   13.6200
 PH1  H311  H  HCH2  0   0.193   -6.4336  -1.0965   -2.4888
 PH1  H312  H  HCH2  0   0.194   -7.5554  -0.0242   -3.3227
 PH1  H321  H  HCH2  0   0.215   -5.7443   1.6587   -3.6275
 PH1  H322  H  HCH2  0   0.226   -4.6366   0.6314   -2.7283
 PH1  H33   H  HCH1  0   0.209   -4.8691  -1.1443   -4.4495
 PH1  H341  H  HCH3  0   0.214   -6.5081   0.9311   -5.9887
 PH1  H342  H  HCH3  0   0.233   -5.9368  -0.5982   -6.6486
 PH1  H343  H  HCH3  0   0.230   -7.1199  -0.5992   -5.3640
 PH1  H351  H  HCH2  0   0.204   -4.0246   1.5616   -5.5589
 PH1  H352  H  HCH2  0   0.214   -3.0715   0.5846   -4.4616
 PH1  H361  H  HCH2  0   0.205   -3.0004  -1.2603   -6.1424
 PH1  H362  H  HCH2  0   0.218   -3.9351  -0.2839   -7.2533
 PH1  H371  H  HCH2  0   0.202   -2.1482   1.4272   -7.3210
 PH1  H372  H  HCH2  0   0.211   -1.2316   0.5468   -6.1150
 PH1  H38   H  HCH1  0   0.203   -0.9563  -1.3546   -7.6570
 PH1  H391  H  HCH3  0   0.211   -2.4256   0.4082   -9.6790
 PH1  H392  H  HCH3  0   0.229   -1.5905  -1.0910  -10.0813
 PH1  H393  H  HCH3  0   0.230   -2.9980  -1.1307   -9.0401
 PH1  H401  H  HCH2  0   0.202   -0.1293   1.2986   -8.9022
 PH1  H402  H  HCH2  0   0.212    0.6419   0.5847   -7.5035
 PH1  H411  H  HCH2  0   0.205    1.2914  -1.4076   -8.8411
 PH1  H412  H  HCH2  0   0.215    0.5140  -0.7304  -10.2541
 PH1  H421  H  HCH2  0   0.201    2.0409   1.2274  -10.1962
 PH1  H422  H  HCH2  0   0.211    2.7920   0.6167   -8.7388
 PH1  H43   H  HCH1  0   0.202    3.6241  -1.3636   -9.9566
 PH1  H441  H  HCH3  0   0.210    2.3926  -0.0485  -12.4277
 PH1  H442  H  HCH3  0   0.231    3.4674  -1.4458  -12.4597
 PH1  H443  H  HCH3  0   0.229    1.8879  -1.5807  -11.7173
 PH1  H451  H  HCH2  0   0.202    4.3108   1.2976  -11.2695
 PH1  H452  H  HCH2  0   0.211    4.9242   0.7391   -9.7295
 PH1  H461  H  HCH2  0   0.211    5.9707  -1.2361  -10.8866
 PH1  H462  H  HCH2  0   0.211    5.4573  -0.5864  -12.4283
 PH1  H471  H  HCH2  0   0.211    6.7187   1.5352  -11.9322
 PH1  H472  H  HCH2  0   0.201    7.3237   0.8099  -10.4584
 PH1  H48   H  HCH1  0   0.207    7.8141  -0.2209  -13.2800
 PH1  H491  H  HCH3  0   0.222   10.1412   0.5963  -12.9251
 PH1  H492  H  HCH3  0   0.222    8.9835   1.9193  -12.8039
 PH1  H493  H  HCH3  0   0.211    9.6848   1.2250  -11.3432
 PH1  H501  H  HCH3  0   0.210    8.9521  -1.2055  -10.6195
 PH1  H502  H  HCH3  0   0.227    7.8823  -2.1115  -11.6883
 PH1  H503  H  HCH3  0   0.224    9.5130  -1.7168  -12.2103
 PH1  H511  H  HCH2  0   0.199   -8.7178   0.2364    1.2618
 PH1  H512  H  HCH2  0   0.197   -7.8062   1.6643    0.7666
 PH1  H52   H  HCH1  0   0.203   -7.9834  -0.9649   -0.7736
 PH1  H531  H  HCH3  0   0.226   -9.4123   1.7156   -1.1878
 PH1  H532  H  HCH3  0   0.243   -9.4689   0.3662   -2.3232
 PH1  H533  H  HCH3  0   0.233  -10.1546   0.1828   -0.7195

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
 PH1  O1   C1    single  1.409  0.020  1.409
 PH1  O1   C51   single  1.403  0.020  1.403
 PH1  C1   C2    single  1.517  0.020  1.517
 PH1  C1   H11   single  0.970  0.020  1.090
 PH1  C1   H12   single  0.970  0.020  1.090
 PH1  C2   C3    single  1.532  0.020  1.532
 PH1  C2   H21   single  0.970  0.020  1.090
 PH1  C2   H22   single  0.970  0.020  1.090
 PH1  C3   C4    single  1.528  0.020  1.528
 PH1  C3   C5    single  1.532  0.020  1.532
 PH1  C3   H3    single  0.970  0.020  1.090
 PH1  C4   H41   single  0.970  0.020  1.090
 PH1  C4   H42   single  0.970  0.020  1.090
 PH1  C4   H43A  single  0.970  0.020  1.090
 PH1  C5   C6    single  1.524  0.020  1.524
 PH1  C5   H51   single  0.970  0.020  1.090
 PH1  C5   H52A  single  0.970  0.020  1.090
 PH1  C6   C7    single  1.525  0.020  1.525
 PH1  C6   H61   single  0.970  0.020  1.090
 PH1  C6   H62   single  0.970  0.020  1.090
 PH1  C7   C8    single  1.532  0.020  1.532
 PH1  C7   H71   single  0.970  0.020  1.090
 PH1  C7   H72   single  0.970  0.020  1.090
 PH1  C8   C9    single  1.526  0.020  1.526
 PH1  C8   C10   single  1.532  0.020  1.532
 PH1  C8   H8    single  0.970  0.020  1.090
 PH1  C9   H91   single  0.970  0.020  1.090
 PH1  C9   H92   single  0.970  0.020  1.090
 PH1  C9   H93   single  0.970  0.020  1.090
 PH1  C10  C11   single  1.524  0.020  1.524
 PH1  C10  H101  single  0.970  0.020  1.090
 PH1  C10  H102  single  0.970  0.020  1.090
 PH1  C11  C12   single  1.525  0.020  1.525
 PH1  C11  H111  single  0.970  0.020  1.090
 PH1  C11  H112  single  0.970  0.020  1.090
 PH1  C12  C13   single  1.531  0.020  1.531
 PH1  C12  H121  single  0.970  0.020  1.090
 PH1  C12  H122  single  0.970  0.020  1.090
 PH1  C13  C14   single  1.526  0.020  1.526
 PH1  C13  C15   single  1.531  0.020  1.531
 PH1  C13  H13   single  0.970  0.020  1.090
 PH1  C14  H141  single  0.970  0.020  1.090
 PH1  C14  H142  single  0.970  0.020  1.090
 PH1  C14  H143  single  0.970  0.020  1.090
 PH1  C15  C16   single  1.525  0.020  1.525
 PH1  C15  H151  single  0.970  0.020  1.090
 PH1  C15  H152  single  0.970  0.020  1.090
 PH1  C16  C17   single  1.525  0.020  1.525
 PH1  C16  H161  single  0.970  0.020  1.090
 PH1  C16  H162  single  0.970  0.020  1.090
 PH1  C17  C18   single  1.530  0.020  1.530
 PH1  C17  H171  single  0.970  0.020  1.090
 PH1  C17  H172  single  0.970  0.020  1.090
 PH1  C18  C19   single  1.526  0.020  1.526
 PH1  C18  C20   single  1.526  0.020  1.526
 PH1  C18  H18   single  0.970  0.020  1.090
 PH1  C19  H191  single  0.970  0.020  1.090
 PH1  C19  H192  single  0.970  0.020  1.090
 PH1  C19  H193  single  0.970  0.020  1.090
 PH1  C20  H201  single  0.970  0.020  1.090
 PH1  C20  H202  single  0.970  0.020  1.090
 PH1  C20  H203  single  0.970  0.020  1.090
 PH1  O31  C31   single  1.409  0.020  1.409
 PH1  O31  C52   single  1.412  0.020  1.412
 PH1  C31  C32   single  1.517  0.020  1.517
 PH1  C31  H311  single  0.970  0.020  1.090
 PH1  C31  H312  single  0.970  0.020  1.090
 PH1  C32  C33   single  1.532  0.020  1.532
 PH1  C32  H321  single  0.970  0.020  1.090
 PH1  C32  H322  single  0.970  0.020  1.090
 PH1  C33  C34   single  1.528  0.020  1.528
 PH1  C33  C35   single  1.532  0.020  1.532
 PH1  C33  H33   single  0.970  0.020  1.090
 PH1  C34  H341  single  0.970  0.020  1.090
 PH1  C34  H342  single  0.970  0.020  1.090
 PH1  C34  H343  single  0.970  0.020  1.090
 PH1  C35  C36   single  1.525  0.020  1.525
 PH1  C35  H351  single  0.970  0.020  1.090
 PH1  C35  H352  single  0.970  0.020  1.090
 PH1  C36  C37   single  1.525  0.020  1.525
 PH1  C36  H361  single  0.970  0.020  1.090
 PH1  C36  H362  single  0.970  0.020  1.090
 PH1  C37  C38   single  1.532  0.020  1.532
 PH1  C37  H371  single  0.970  0.020  1.090
 PH1  C37  H372  single  0.970  0.020  1.090
 PH1  C38  C39   single  1.527  0.020  1.527
 PH1  C38  C40   single  1.532  0.020  1.532
 PH1  C38  H38   single  0.970  0.020  1.090
 PH1  C39  H391  single  0.970  0.020  1.090
 PH1  C39  H392  single  0.970  0.020  1.090
 PH1  C39  H393  single  0.970  0.020  1.090
 PH1  C40  C41   single  1.525  0.020  1.525
 PH1  C40  H401  single  0.970  0.020  1.090
 PH1  C40  H402  single  0.970  0.020  1.090
 PH1  C41  C42   single  1.524  0.020  1.524
 PH1  C41  H411  single  0.970  0.020  1.090
 PH1  C41  H412  single  0.970  0.020  1.090
 PH1  C42  C43   single  1.531  0.020  1.531
 PH1  C42  H421  single  0.970  0.020  1.090
 PH1  C42  H422  single  0.970  0.020  1.090
 PH1  C43  C44   single  1.526  0.020  1.526
 PH1  C43  C45   single  1.531  0.020  1.531
 PH1  C43  H43   single  0.970  0.020  1.090
 PH1  C44  H441  single  0.970  0.020  1.090
 PH1  C44  H442  single  0.970  0.020  1.090
 PH1  C44  H443  single  0.970  0.020  1.090
 PH1  C45  C46   single  1.524  0.020  1.524
 PH1  C45  H451  single  0.970  0.020  1.090
 PH1  C45  H452  single  0.970  0.020  1.090
 PH1  C46  C47   single  1.525  0.020  1.525
 PH1  C46  H461  single  0.970  0.020  1.090
 PH1  C46  H462  single  0.970  0.020  1.090
 PH1  C47  C48   single  1.530  0.020  1.530
 PH1  C47  H471  single  0.970  0.020  1.090
 PH1  C47  H472  single  0.970  0.020  1.090
 PH1  C48  C49   single  1.526  0.020  1.526
 PH1  C48  C50   single  1.526  0.020  1.526
 PH1  C48  H48   single  0.970  0.020  1.090
 PH1  C49  H491  single  0.970  0.020  1.090
 PH1  C49  H492  single  0.970  0.020  1.090
 PH1  C49  H493  single  0.970  0.020  1.090
 PH1  C50  H501  single  0.970  0.020  1.090
 PH1  C50  H502  single  0.970  0.020  1.090
 PH1  C50  H503  single  0.970  0.020  1.090
 PH1  C51  C52   single  1.515  0.020  1.515
 PH1  C51  H511  single  0.970  0.020  1.090
 PH1  C51  H512  single  0.970  0.020  1.090
 PH1  C52  C53   single  1.524  0.020  1.524
 PH1  C52  H52   single  0.970  0.020  1.090
 PH1  C53  H531  single  0.970  0.020  1.090
 PH1  C53  H532  single  0.970  0.020  1.090
 PH1  C53  H533  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
 PH1  C51   O1   C1    112.32  3.000
 PH1  H12   C1   H11   106.57  3.000
 PH1  H12   C1   C2    109.55  3.000
 PH1  H11   C1   C2    110.90  3.000
 PH1  H12   C1   O1    110.53  3.000
 PH1  H11   C1   O1    109.72  3.000
 PH1  C2    C1   O1    109.53  3.000
 PH1  H22   C2   H21   106.80  3.000
 PH1  H22   C2   C3    109.22  3.000
 PH1  H21   C2   C3    109.06  3.000
 PH1  H22   C2   C1    109.67  3.000
 PH1  H21   C2   C1    108.52  3.000
 PH1  C3    C2   C1    113.37  3.000
 PH1  H3    C3   C5    107.61  3.000
 PH1  H3    C3   C4    108.42  3.000
 PH1  C5    C3   C4    111.48  3.000
 PH1  H3    C3   C2    107.89  3.000
 PH1  C5    C3   C2    109.85  3.000
 PH1  C4    C3   C2    111.44  3.000
 PH1  H43A  C4   H42   106.77  3.000
 PH1  H43A  C4   H41   107.64  3.000
 PH1  H42   C4   H41   107.58  3.000
 PH1  H43A  C4   C3    112.26  3.000
 PH1  H42   C4   C3    111.94  3.000
 PH1  H41   C4   C3    110.42  3.000
 PH1  H52A  C5   H51   106.05  3.000
 PH1  H52A  C5   C6    109.38  3.000
 PH1  H51   C5   C6    108.71  3.000
 PH1  H52A  C5   C3    108.94  3.000
 PH1  H51   C5   C3    108.63  3.000
 PH1  C6    C5   C3    114.77  3.000
 PH1  H62   C6   H61   106.15  3.000
 PH1  H62   C6   C7    109.42  3.000
 PH1  H61   C6   C7    109.59  3.000
 PH1  H62   C6   C5    109.31  3.000
 PH1  H61   C6   C5    109.66  3.000
 PH1  C7    C6   C5    112.51  3.000
 PH1  H72   C7   H71   105.97  3.000
 PH1  H72   C7   C8    108.82  3.000
 PH1  H71   C7   C8    108.56  3.000
 PH1  H72   C7   C6    109.23  3.000
 PH1  H71   C7   C6    108.64  3.000
 PH1  C8    C7   C6    115.23  3.000
 PH1  H8    C8   C10   107.93  3.000
 PH1  H8    C8   C9    108.31  3.000
 PH1  C10   C8   C9    111.58  3.000
 PH1  H8    C8   C7    107.80  3.000
 PH1  C10   C8   C7    109.49  3.000
 PH1  C9    C8   C7    111.58  3.000
 PH1  H93   C9   H92   106.77  3.000
 PH1  H93   C9   H91   107.53  3.000
 PH1  H92   C9   H91   107.69  3.000
 PH1  H93   C9   C8    111.94  3.000
 PH1  H92   C9   C8    112.13  3.000
 PH1  H91   C9   C8    110.55  3.000
 PH1  H102  C10  H101  105.87  3.000
 PH1  H102  C10  C11   109.19  3.000
 PH1  H101  C10  C11   108.61  3.000
 PH1  H102  C10  C8    108.70  3.000
 PH1  H101  C10  C8    108.60  3.000
 PH1  C11   C10  C8    115.45  3.000
 PH1  H112  C11  H111  106.23  3.000
 PH1  H112  C11  C12   109.52  3.000
 PH1  H111  C11  C12   109.58  3.000
 PH1  H112  C11  C10   109.48  3.000
 PH1  H111  C11  C10   109.73  3.000
 PH1  C12   C11  C10   112.12  3.000
 PH1  H122  C12  H121  105.88  3.000
 PH1  H122  C12  C13   109.01  3.000
 PH1  H121  C12  C13   108.43  3.000
 PH1  H122  C12  C11   109.14  3.000
 PH1  H121  C12  C11   108.64  3.000
 PH1  C13   C12  C11   115.33  3.000
 PH1  H13   C13  C15   107.78  3.000
 PH1  H13   C13  C14   108.02  3.000
 PH1  C15   C13  C14   111.59  3.000
 PH1  H13   C13  C12   107.68  3.000
 PH1  C15   C13  C12   109.64  3.000
 PH1  C14   C13  C12   111.96  3.000
 PH1  H143  C14  H142  106.88  3.000
 PH1  H143  C14  H141  107.58  3.000
 PH1  H142  C14  H141  107.58  3.000
 PH1  H143  C14  C13   111.96  3.000
 PH1  H142  C14  C13   111.79  3.000
 PH1  H141  C14  C13   110.82  3.000
 PH1  H152  C15  H151  105.91  3.000
 PH1  H152  C15  C16   109.24  3.000
 PH1  H151  C15  C16   108.51  3.000
 PH1  H152  C15  C13   108.91  3.000
 PH1  H151  C15  C13   108.57  3.000
 PH1  C16   C15  C13   115.30  3.000
 PH1  H162  C16  H161  106.19  3.000
 PH1  H162  C16  C17   110.25  3.000
 PH1  H161  C16  C17   108.85  3.000
 PH1  H162  C16  C15   109.04  3.000
 PH1  H161  C16  C15   110.12  3.000
 PH1  C17   C16  C15   112.21  3.000
 PH1  H172  C17  H171  105.81  3.000
 PH1  H172  C17  C18   108.57  3.000
 PH1  H171  C17  C18   108.94  3.000
 PH1  H172  C17  C16   108.57  3.000
 PH1  H171  C17  C16   109.56  3.000
 PH1  C18   C17  C16   114.99  3.000
 PH1  H18   C18  C20   108.11  3.000
 PH1  H18   C18  C19   108.02  3.000
 PH1  C20   C18  C19   110.31  3.000
 PH1  H18   C18  C17   107.71  3.000
 PH1  C20   C18  C17   112.21  3.000
 PH1  C19   C18  C17   110.32  3.000
 PH1  H193  C19  H192  107.63  3.000
 PH1  H193  C19  H191  107.53  3.000
 PH1  H192  C19  H191  107.74  3.000
 PH1  H193  C19  C18   110.73  3.000
 PH1  H192  C19  C18   111.55  3.000
 PH1  H191  C19  C18   111.48  3.000
 PH1  H203  C20  H202  107.37  3.000
 PH1  H203  C20  H201  107.51  3.000
 PH1  H202  C20  H201  107.68  3.000
 PH1  H203  C20  C18   111.07  3.000
 PH1  H202  C20  C18   112.34  3.000
 PH1  H201  C20  C18   110.66  3.000
 PH1  C52   O31  C31   113.94  3.000
 PH1  H312  C31  H311  106.63  3.000
 PH1  H312  C31  C32   110.20  3.000
 PH1  H311  C31  C32   109.82  3.000
 PH1  H312  C31  O31   110.77  3.000
 PH1  H311  C31  O31   110.22  3.000
 PH1  C32   C31  O31   109.18  3.000
 PH1  H322  C32  H321  106.77  3.000
 PH1  H322  C32  C33   108.89  3.000
 PH1  H321  C32  C33   109.37  3.000
 PH1  H322  C32  C31   108.52  3.000
 PH1  H321  C32  C31   109.44  3.000
 PH1  C33   C32  C31   113.61  3.000
 PH1  H33   C33  C35   107.46  3.000
 PH1  H33   C33  C34   108.11  3.000
 PH1  C35   C33  C34   111.61  3.000
 PH1  H33   C33  C32   107.78  3.000
 PH1  C35   C33  C32   109.81  3.000
 PH1  C34   C33  C32   111.88  3.000
 PH1  H343  C34  H342  106.45  3.000
 PH1  H343  C34  H341  107.67  3.000
 PH1  H342  C34  H341  107.54  3.000
 PH1  H343  C34  C33   112.32  3.000
 PH1  H342  C34  C33   111.72  3.000
 PH1  H341  C34  C33   110.88  3.000
 PH1  H352  C35  H351  106.04  3.000
 PH1  H352  C35  C36   108.67  3.000
 PH1  H351  C35  C36   109.44  3.000
 PH1  H352  C35  C33   108.71  3.000
 PH1  H351  C35  C33   109.05  3.000
 PH1  C36   C35  C33   114.60  3.000
 PH1  H362  C36  H361  106.19  3.000
 PH1  H362  C36  C37   109.47  3.000
 PH1  H361  C36  C37   109.34  3.000
 PH1  H362  C36  C35   109.56  3.000
 PH1  H361  C36  C35   109.27  3.000
 PH1  C37   C36  C35   112.80  3.000
 PH1  H372  C37  H371  106.09  3.000
 PH1  H372  C37  C38   108.45  3.000
 PH1  H371  C37  C38   108.89  3.000
 PH1  H372  C37  C36   108.92  3.000
 PH1  H371  C37  C36   109.22  3.000
 PH1  C38   C37  C36   114.90  3.000
 PH1  H38   C38  C40   107.80  3.000
 PH1  H38   C38  C39   108.19  3.000
 PH1  C40   C38  C39   111.63  3.000
 PH1  H38   C38  C37   107.64  3.000
 PH1  C40   C38  C37   109.86  3.000
 PH1  C39   C38  C37   111.56  3.000
 PH1  H393  C39  H392  106.90  3.000
 PH1  H393  C39  H391  107.58  3.000
 PH1  H392  C39  H391  107.67  3.000
 PH1  H393  C39  C38   111.83  3.000
 PH1  H392  C39  C38   111.99  3.000
 PH1  H391  C39  C38   110.65  3.000
 PH1  H402  C40  H401  105.83  3.000
 PH1  H402  C40  C41   108.57  3.000
 PH1  H401  C40  C41   109.33  3.000
 PH1  H402  C40  C38   108.77  3.000
 PH1  H401  C40  C38   108.86  3.000
 PH1  C41   C40  C38   115.09  3.000
 PH1  H412  C41  H411  106.11  3.000
 PH1  H412  C41  C42   109.46  3.000
 PH1  H411  C41  C42   109.61  3.000
 PH1  H412  C41  C40   109.89  3.000
 PH1  H411  C41  C40   109.28  3.000
 PH1  C42   C41  C40   112.30  3.000
 PH1  H422  C42  H421  105.84  3.000
 PH1  H422  C42  C43   108.62  3.000
 PH1  H421  C42  C43   108.74  3.000
 PH1  H422  C42  C41   108.85  3.000
 PH1  H421  C42  C41   108.97  3.000
 PH1  C43   C42  C41   115.39  3.000
 PH1  H43   C43  C45   107.68  3.000
 PH1  H43   C43  C44   108.10  3.000
 PH1  C45   C43  C44   111.64  3.000
 PH1  H43   C43  C42   107.93  3.000
 PH1  C45   C43  C42   109.55  3.000
 PH1  C44   C43  C42   111.76  3.000
 PH1  H443  C44  H442  106.78  3.000
 PH1  H443  C44  H441  107.62  3.000
 PH1  H442  C44  H441  107.66  3.000
 PH1  H443  C44  C43   111.98  3.000
 PH1  H442  C44  C43   111.87  3.000
 PH1  H441  C44  C43   110.70  3.000
 PH1  H452  C45  H451  105.80  3.000
 PH1  H452  C45  C46   108.50  3.000
 PH1  H451  C45  C46   109.34  3.000
 PH1  H452  C45  C43   108.54  3.000
 PH1  H451  C45  C43   108.96  3.000
 PH1  C46   C45  C43   115.27  3.000
 PH1  H462  C46  H461  106.15  3.000
 PH1  H462  C46  C47   108.91  3.000
 PH1  H461  C46  C47   110.06  3.000
 PH1  H462  C46  C45   110.17  3.000
 PH1  H461  C46  C45   109.05  3.000
 PH1  C47   C46  C45   112.31  3.000
 PH1  H472  C47  H471  105.92  3.000
 PH1  H472  C47  C48   108.91  3.000
 PH1  H471  C47  C48   108.52  3.000
 PH1  H472  C47  C46   109.40  3.000
 PH1  H471  C47  C46   108.68  3.000
 PH1  C48   C47  C46   115.02  3.000
 PH1  H48   C48  C50   107.93  3.000
 PH1  H48   C48  C49   107.97  3.000
 PH1  C50   C48  C49   110.47  3.000
 PH1  H48   C48  C47   107.73  3.000
 PH1  C50   C48  C47   112.40  3.000
 PH1  C49   C48  C47   110.18  3.000
 PH1  H493  C49  H492  107.59  3.000
 PH1  H493  C49  H491  107.57  3.000
 PH1  H492  C49  H491  107.63  3.000
 PH1  H493  C49  C48   110.88  3.000
 PH1  H492  C49  C48   111.42  3.000
 PH1  H491  C49  C48   111.58  3.000
 PH1  H503  C50  H502  107.29  3.000
 PH1  H503  C50  H501  107.57  3.000
 PH1  H502  C50  H501  107.68  3.000
 PH1  H503  C50  C48   110.88  3.000
 PH1  H502  C50  C48   112.24  3.000
 PH1  H501  C50  C48   110.97  3.000
 PH1  H512  C51  H511  106.66  3.000
 PH1  H512  C51  C52   109.79  3.000
 PH1  H511  C51  C52   108.03  3.000
 PH1  H512  C51  O1    110.94  3.000
 PH1  H511  C51  O1    110.81  3.000
 PH1  C52   C51  O1    110.50  3.000
 PH1  H52   C52  C53   108.71  3.000
 PH1  H52   C52  C51   108.29  3.000
 PH1  C53   C52  C51   109.80  3.000
 PH1  H52   C52  O31   109.62  3.000
 PH1  C53   C52  O31   112.17  3.000
 PH1  C51   C52  O31   108.18  3.000
 PH1  H533  C53  H532  107.11  3.000
 PH1  H533  C53  H531  108.09  3.000
 PH1  H532  C53  H531  107.97  3.000
 PH1  H533  C53  C52   110.51  3.000
 PH1  H532  C53  C52   111.83  3.000
 PH1  H531  C53  C52   111.15  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
 PH1  Var_01  C3    C2   C1   O1    177.92  30.0  3
 PH1  Var_02  C52   C51  O1   C1   -173.40  30.0  3
 PH1  Var_03  C7    C6   C5   C3   -178.08  30.0  3
 PH1  Var_04  C8    C7   C6   C5    177.30  30.0  3
 PH1  Var_05  C12   C11  C10  C8   -178.49  30.0  3
 PH1  Var_06  C13   C12  C11  C10   174.92  30.0  3
 PH1  Var_07  C17   C16  C15  C13  -176.18  30.0  3
 PH1  Var_08  C18   C17  C16  C15  -172.77  30.0  3
 PH1  Var_09  C19   C18  C17  C16   175.25  30.0  3
 PH1  Var_10  C33   C32  C31  O31   176.56  30.0  3
 PH1  Var_11  C37   C36  C35  C33  -179.02  30.0  3
 PH1  Var_12  C38   C37  C36  C35   175.01  30.0  3
 PH1  Var_13  C42   C41  C40  C38   179.24  30.0  3
 PH1  Var_14  C43   C42  C41  C40   176.82  30.0  3
 PH1  Var_15  C47   C46  C45  C43  -175.67  30.0  3
 PH1  Var_16  C48   C47  C46  C45  -175.62  30.0  3
 PH1  Var_17  C49   C48  C47  C46   175.92  30.0  3
 PH1  Var_18  H191  C19  C18  C17  -176.80  30.0  3
 PH1  Var_19  H201  C20  C18  C17   -58.75  30.0  3
 PH1  Var_20  H491  C49  C48  C47  -177.92  30.0  3
 PH1  Var_21  H501  C50  C48  C47   -57.93  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
 PH1  chir_01  C3   C2   C4   C5   negativ
 PH1  chir_02  C8   C7   C9   C10  negativ
 PH1  chir_03  C13  C12  C14  C15  negativ
 PH1  chir_04  C33  C32  C34  C35  negativ
 PH1  chir_05  C38  C37  C39  C40  negativ
 PH1  chir_06  C43  C42  C44  C45  negativ
 PH1  chir_07  C52  O31  C51  C53  negativ

