# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 11:42:21 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: (8E,9'S,12E,12'E)-1-methoxy-4,5-didehydro-1,2,5,6,7,7',8',9',10,10',11,11',14,14',15,15'-hexadecahydro-psi,psi-caroten-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(C)(C)C(=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC\C(C)=C\CC[C@H](C)CC\C=C(/C)CCC=C(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
 SPN  SPN  (8E,9'S,12E,12'E)-1-methoxy-4,5-didehydro-1,2,5,6,7,7',8',9',10,10',11,11',14,14',15,15'-hexadecahydro-psi,psi-caroten-2-one  ligand  113  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SPN
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
 SPN  CMA   C  CH3   0  -0.409   1.6980  -1.1625   16.0629
 SPN  O1    O  O2    0  -0.495   1.1094  -0.6569   14.8882
 SPN  CM1   C  CH3   0  -0.662   1.2362   1.7442   15.2074
 SPN  CM2   C  CH3   0  -0.701   3.1701   0.4908   14.2027
 SPN  C1    C  CT    0   0.130   1.6450   0.5416   14.3623
 SPN  C2    C  C     0   0.404   1.0729   0.6539   12.9435
 SPN  O2    O  O     0  -0.388   0.8675   1.7364   12.4490
 SPN  C3    C  CH2   0  -0.644   0.8332  -0.6293   12.1774
 SPN  C4    C  C1    0  -0.231   0.6393  -0.3990   10.7145
 SPN  C5    C  C     0   0.096  -0.4486  -0.6616    9.9875
 SPN  CM3   C  CH3   0  -0.728  -1.7297  -1.2202   10.5326
 SPN  C6    C  CH2   0  -0.480  -0.4438  -0.4057    8.5029
 SPN  C7    C  CH2   0  -0.489  -0.2350  -1.6856    7.6767
 SPN  C8    C  C1    0  -0.268  -0.3690  -1.4201    6.2096
 SPN  C9    C  C     0   0.114   0.6031  -1.3092    5.3002
 SPN  CM4   C  CH3   0  -0.732   2.0651  -1.4721    5.5966
 SPN  C10   C  CH2   0  -0.478   0.2675  -0.9848    3.8676
 SPN  C11   C  CH2   0  -0.492   0.7121   0.4257    3.4500
 SPN  C12   C  C1    0  -0.262   0.4180   0.6934    2.0074
 SPN  C13   C  C     0   0.108  -0.4794   1.5370    1.4905
 SPN  CM5   C  CH3   0  -0.731  -1.3707   2.4306    2.3033
 SPN  C14   C  CH2   0  -0.484  -0.6620   1.6368   -0.0020
 SPN  C15   C  CH2   0  -0.413  -1.9571   0.9913   -0.4991
 SPN  C16   C  CH2   0  -0.417  -2.1494   1.1443   -2.0026
 SPN  C17   C  CH2   0  -0.484  -3.4147   0.4447   -2.5027
 SPN  C18   C  C     0   0.114  -3.6703   0.6224   -3.9765
 SPN  CM6   C  CH3   0  -0.734  -4.0079   2.0228   -4.4002
 SPN  C19   C  C1    0  -0.263  -3.5896  -0.4191   -4.8093
 SPN  C20   C  CH2   0  -0.496  -3.7988  -0.4367   -6.2915
 SPN  C21   C  CH2   0  -0.397  -2.4955  -0.6720   -7.0592
 SPN  C22   C  CH1   0  -0.223  -2.6420  -0.6096   -8.5815
 SPN  CM7   C  CH3   0  -0.671  -3.6113  -1.6709   -9.0958
 SPN  C23   C  CH2   0  -0.400  -1.2683  -0.7282   -9.2495
 SPN  C24   C  CH2   0  -0.496  -1.2733  -0.3859  -10.7409
 SPN  C25   C  C1    0  -0.263   0.0800  -0.5057  -11.3713
 SPN  C26   C  C     0   0.110   0.8730   0.4814  -11.7977
 SPN  CM8   C  CH3   0  -0.734   0.5333   1.9411  -11.6965
 SPN  C27   C  CH2   0  -0.481   2.1929   0.1727  -12.4530
 SPN  C28   C  CH2   0  -0.492   2.2225   0.5357  -13.9469
 SPN  C29   C  C1    0  -0.255   3.5694   0.2856  -14.5503
 SPN  C30   C  C     0   0.081   3.9239  -0.6888  -15.3923
 SPN  CM9   C  CH3   0  -0.705   5.3385  -0.8102  -15.8814
 SPN  CMB   C  CH3   0  -0.720   2.9954  -1.7407  -15.9221
 SPN  HMA1  H  HCH3  0   0.207   1.7171  -0.4333   16.8786
 SPN  HMA2  H  HCH3  0   0.243   1.0898  -2.0073   16.3834
 SPN  HMA3  H  HCH3  0   0.216   2.7185  -1.5213   15.9020
 SPN  HM11  H  HCH3  0   0.239   0.1516   1.8460   15.2566
 SPN  HM12  H  HCH3  0   0.234   1.6117   1.6396   16.2258
 SPN  HM13  H  HCH3  0   0.238   1.6480   2.6677   14.8054
 SPN  HM21  H  HCH3  0   0.246   3.4944  -0.4059   13.6724
 SPN  HM22  H  HCH3  0   0.254   3.5203   1.3597   13.6458
 SPN  HM23  H  HCH3  0   0.252   3.6711   0.5072   15.1716
 SPN  H31   H  HCH2  0   0.273   1.6760  -1.3073   12.3489
 SPN  H32   H  HCH2  0   0.292  -0.0231  -1.1295   12.6365
 SPN  H4    H  H     0   0.229   1.4986   0.0206   10.1976
 SPN  HM31  H  HCH3  0   0.240  -1.6811  -1.4798   11.5881
 SPN  HM32  H  HCH3  0   0.240  -2.5382  -0.4958   10.4062
 SPN  HM33  H  HCH3  0   0.237  -2.0320  -2.1174    9.9883
 SPN  H61   H  HCH2  0   0.229  -1.3922   0.0562    8.2077
 SPN  H62   H  HCH2  0   0.236   0.3454   0.3046    8.2446
 SPN  H71   H  HCH2  0   0.236   0.7399  -2.1073    7.9262
 SPN  H72   H  HCH2  0   0.232  -0.9770  -2.4347    7.9688
 SPN  H8    H  H     0   0.219  -1.3903  -1.2667    5.8669
 SPN  HM41  H  HCH3  0   0.240   2.2694  -1.7339    6.6324
 SPN  HM42  H  HCH3  0   0.234   2.4994  -2.2485    4.9616
 SPN  HM43  H  HCH3  0   0.239   2.6164  -0.5543    5.3786
 SPN  H101  H  HCH2  0   0.223   0.7444  -1.7160    3.2045
 SPN  H102  H  HCH2  0   0.234  -0.8102  -1.0728    3.7082
 SPN  H111  H  HCH2  0   0.235   0.2285   1.1547    4.1028
 SPN  H112  H  HCH2  0   0.232   1.7887   0.5284    3.6161
 SPN  H12   H  H     0   0.218   1.0028   0.0986    1.3079
 SPN  HM51  H  HCH3  0   0.240  -1.2226   2.3298    3.3764
 SPN  HM52  H  HCH3  0   0.234  -1.2013   3.4784    2.0418
 SPN  HM53  H  HCH3  0   0.235  -2.4247   2.2290    2.0989
 SPN  H141  H  HCH2  0   0.218  -0.6568   2.6922   -0.2995
 SPN  H142  H  HCH2  0   0.227   0.1839   1.1677   -0.5120
 SPN  H151  H  HCH2  0   0.217  -1.9478  -0.0706   -0.2329
 SPN  H152  H  HCH2  0   0.214  -2.8183   1.4291    0.0149
 SPN  H161  H  HCH2  0   0.218  -2.1844   2.2098   -2.2497
 SPN  H162  H  HCH2  0   0.217  -1.2819   0.7342   -2.5298
 SPN  H171  H  HCH2  0   0.226  -3.3444  -0.6210   -2.2667
 SPN  H172  H  HCH2  0   0.217  -4.2739   0.8327   -1.9415
 SPN  HM61  H  HCH3  0   0.231  -4.8030   2.4317   -3.7719
 SPN  HM62  H  HCH3  0   0.238  -3.1487   2.6873   -4.2827
 SPN  HM63  H  HCH3  0   0.241  -4.3319   2.0947   -5.4364
 SPN  H19   H  H     0   0.216  -3.3238  -1.3825   -4.3776
 SPN  H201  H  HCH2  0   0.229  -4.5111  -1.2331   -6.5283
 SPN  H202  H  HCH2  0   0.225  -4.2535   0.4936   -6.6401
 SPN  H211  H  HCH2  0   0.221  -1.7652   0.0800   -6.7431
 SPN  H212  H  HCH2  0   0.207  -2.0745  -1.6444   -6.7775
 SPN  H22   H  HCH1  0   0.206  -3.0485   0.3789   -8.8340
 SPN  HM71  H  HCH3  0   0.212  -3.2914  -2.6685   -8.7837
 SPN  HM72  H  HCH3  0   0.231  -4.6234  -1.5149   -8.7214
 SPN  HM73  H  HCH3  0   0.231  -3.6762  -1.6714  -10.1842
 SPN  H231  H  HCH2  0   0.219  -0.5657  -0.0565   -8.7460
 SPN  H232  H  HCH2  0   0.209  -0.8799  -1.7424   -9.0997
 SPN  H241  H  HCH2  0   0.231  -1.9572  -1.0573  -11.2690
 SPN  H242  H  HCH2  0   0.225  -1.6796   0.6193  -10.8707
 SPN  H25   H  H     0   0.217   0.4449  -1.5247  -11.4865
 SPN  HM81  H  HCH3  0   0.242  -0.3060   2.1417  -11.0336
 SPN  HM82  H  HCH3  0   0.233   1.3905   2.5065  -11.3231
 SPN  HM83  H  HCH3  0   0.239   0.2857   2.3648  -12.6728
 SPN  H271  H  HCH2  0   0.224   2.9947   0.7201  -11.9442
 SPN  H272  H  HCH2  0   0.232   2.4242  -0.8904  -12.3493
 SPN  H281  H  HCH2  0   0.235   1.4390  -0.0254  -14.4598
 SPN  H282  H  HCH2  0   0.234   1.9720   1.5939  -14.0683
 SPN  H29   H  H     0   0.219   4.3482   0.9740  -14.2278
 SPN  HM91  H  HCH3  0   0.230   5.3849  -0.7343  -16.9711
 SPN  HM92  H  HCH3  0   0.235   5.9862  -0.0398  -15.4631
 SPN  HM93  H  HCH3  0   0.230   5.7603  -1.7851  -15.6220
 SPN  HMB1  H  HCH3  0   0.239   1.9635  -1.6153  -15.6013
 SPN  HMB2  H  HCH3  0   0.233   3.0079  -1.7498  -17.0149
 SPN  HMB3  H  HCH3  0   0.236   3.3234  -2.7332  -15.6024

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
 SPN  CMA  O1    single  1.408  0.020  1.408
 SPN  CMA  HMA1  single  0.970  0.020  1.090
 SPN  CMA  HMA2  single  0.970  0.020  1.090
 SPN  CMA  HMA3  single  0.970  0.020  1.090
 SPN  O1   C1    single  1.414  0.020  1.414
 SPN  CM1  C1    single  1.526  0.020  1.526
 SPN  CM1  HM11  single  0.970  0.020  1.090
 SPN  CM1  HM12  single  0.970  0.020  1.090
 SPN  CM1  HM13  single  0.970  0.020  1.090
 SPN  CM2  C1    single  1.534  0.020  1.534
 SPN  CM2  HM21  single  0.970  0.020  1.090
 SPN  CM2  HM22  single  0.970  0.020  1.090
 SPN  CM2  HM23  single  0.970  0.020  1.090
 SPN  C1   C2    single  1.534  0.020  1.534
 SPN  C2   O2    double  1.208  0.020  1.208
 SPN  C2   C3    single  1.514  0.020  1.514
 SPN  C3   C4    single  1.494  0.020  1.494
 SPN  C3   H31   single  0.970  0.020  1.090
 SPN  C3   H32   single  0.970  0.020  1.090
 SPN  C4   C5    double  1.335  0.020  1.335
 SPN  C4   H4    single  0.930  0.020  1.080
 SPN  C5   CM3   single  1.500  0.020  1.500
 SPN  C5   C6    single  1.507  0.020  1.507
 SPN  CM3  HM31  single  0.970  0.020  1.090
 SPN  CM3  HM32  single  0.970  0.020  1.090
 SPN  CM3  HM33  single  0.970  0.020  1.090
 SPN  C6   C7    single  1.538  0.020  1.538
 SPN  C6   H61   single  0.970  0.020  1.090
 SPN  C6   H62   single  0.970  0.020  1.090
 SPN  C7   C8    single  1.497  0.020  1.497
 SPN  C7   H71   single  0.970  0.020  1.090
 SPN  C7   H72   single  0.970  0.020  1.090
 SPN  C8   C9    double  1.336  0.020  1.336
 SPN  C8   H8    single  0.930  0.020  1.080
 SPN  C9   CM4   single  1.501  0.020  1.501
 SPN  C9   C10   single  1.507  0.020  1.507
 SPN  CM4  HM41  single  0.970  0.020  1.090
 SPN  CM4  HM42  single  0.970  0.020  1.090
 SPN  CM4  HM43  single  0.970  0.020  1.090
 SPN  C10  C11   single  1.537  0.020  1.537
 SPN  C10  H101  single  0.970  0.020  1.090
 SPN  C10  H102  single  0.970  0.020  1.090
 SPN  C11  C12   single  1.496  0.020  1.496
 SPN  C11  H111  single  0.970  0.020  1.090
 SPN  C11  H112  single  0.970  0.020  1.090
 SPN  C12  C13   double  1.336  0.020  1.336
 SPN  C12  H12   single  0.930  0.020  1.080
 SPN  C13  CM5   single  1.501  0.020  1.501
 SPN  C13  C14   single  1.507  0.020  1.507
 SPN  CM5  HM51  single  0.970  0.020  1.090
 SPN  CM5  HM52  single  0.970  0.020  1.090
 SPN  CM5  HM53  single  0.970  0.020  1.090
 SPN  C14  C15   single  1.530  0.020  1.530
 SPN  C14  H141  single  0.970  0.020  1.090
 SPN  C14  H142  single  0.970  0.020  1.090
 SPN  C15  C16   single  1.523  0.020  1.523
 SPN  C15  H151  single  0.970  0.020  1.090
 SPN  C15  H152  single  0.970  0.020  1.090
 SPN  C16  C17   single  1.530  0.020  1.530
 SPN  C16  H161  single  0.970  0.020  1.090
 SPN  C16  H162  single  0.970  0.020  1.090
 SPN  C17  C18   single  1.506  0.020  1.506
 SPN  C17  H171  single  0.970  0.020  1.090
 SPN  C17  H172  single  0.970  0.020  1.090
 SPN  C18  CM6   single  1.501  0.020  1.501
 SPN  C18  C19   double  1.336  0.020  1.336
 SPN  CM6  HM61  single  0.970  0.020  1.090
 SPN  CM6  HM62  single  0.970  0.020  1.090
 SPN  CM6  HM63  single  0.970  0.020  1.090
 SPN  C19  C20   single  1.497  0.020  1.497
 SPN  C19  H19   single  0.930  0.020  1.080
 SPN  C20  C21   single  1.531  0.020  1.531
 SPN  C20  H201  single  0.970  0.020  1.090
 SPN  C20  H202  single  0.970  0.020  1.090
 SPN  C21  C22   single  1.531  0.020  1.531
 SPN  C21  H211  single  0.970  0.020  1.090
 SPN  C21  H212  single  0.970  0.020  1.090
 SPN  C22  CM7   single  1.527  0.020  1.527
 SPN  C22  C23   single  1.532  0.020  1.532
 SPN  C22  H22   single  0.970  0.020  1.090
 SPN  CM7  HM71  single  0.970  0.020  1.090
 SPN  CM7  HM72  single  0.970  0.020  1.090
 SPN  CM7  HM73  single  0.970  0.020  1.090
 SPN  C23  C24   single  1.530  0.020  1.530
 SPN  C23  H231  single  0.970  0.020  1.090
 SPN  C23  H232  single  0.970  0.020  1.090
 SPN  C24  C25   single  1.498  0.020  1.498
 SPN  C24  H241  single  0.970  0.020  1.090
 SPN  C24  H242  single  0.970  0.020  1.090
 SPN  C25  C26   double  1.336  0.020  1.336
 SPN  C25  H25   single  0.930  0.020  1.080
 SPN  C26  CM8   single  1.502  0.020  1.502
 SPN  C26  C27   single  1.506  0.020  1.506
 SPN  CM8  HM81  single  0.970  0.020  1.090
 SPN  CM8  HM82  single  0.970  0.020  1.090
 SPN  CM8  HM83  single  0.970  0.020  1.090
 SPN  C27  C28   single  1.538  0.020  1.538
 SPN  C27  H271  single  0.970  0.020  1.090
 SPN  C27  H272  single  0.970  0.020  1.090
 SPN  C28  C29   single  1.497  0.020  1.497
 SPN  C28  H281  single  0.970  0.020  1.090
 SPN  C28  H282  single  0.970  0.020  1.090
 SPN  C29  C30   double  1.336  0.020  1.336
 SPN  C29  H29   single  0.930  0.020  1.080
 SPN  C30  CM9   single  1.502  0.020  1.502
 SPN  C30  CMB   single  1.500  0.020  1.500
 SPN  CM9  HM91  single  0.970  0.020  1.090
 SPN  CM9  HM92  single  0.970  0.020  1.090
 SPN  CM9  HM93  single  0.970  0.020  1.090
 SPN  CMB  HMB1  single  0.970  0.020  1.090
 SPN  CMB  HMB2  single  0.970  0.020  1.090
 SPN  CMB  HMB3  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
 SPN  HMA3  CMA  HMA2  108.05  3.000
 SPN  HMA3  CMA  HMA1  108.18  3.000
 SPN  HMA2  CMA  HMA1  107.89  3.000
 SPN  HMA3  CMA  O1    112.66  3.000
 SPN  HMA2  CMA  O1    106.89  3.000
 SPN  HMA1  CMA  O1    112.95  3.000
 SPN  C1    O1   CMA   117.15  3.000
 SPN  HM13  CM1  HM12  107.22  3.000
 SPN  HM13  CM1  HM11  108.29  3.000
 SPN  HM12  CM1  HM11  108.01  3.000
 SPN  HM13  CM1  C1    111.28  3.000
 SPN  HM12  CM1  C1    110.46  3.000
 SPN  HM11  CM1  C1    111.41  3.000
 SPN  HM23  CM2  HM22  107.11  3.000
 SPN  HM23  CM2  HM21  107.91  3.000
 SPN  HM22  CM2  HM21  108.14  3.000
 SPN  HM23  CM2  C1    111.32  3.000
 SPN  HM22  CM2  C1    110.25  3.000
 SPN  HM21  CM2  C1    111.92  3.000
 SPN  C2    C1   CM2   106.08  3.000
 SPN  C2    C1   CM1   110.78  3.000
 SPN  CM2   C1   CM1   110.49  3.000
 SPN  C2    C1   O1    105.36  3.000
 SPN  CM2   C1   O1    112.77  3.000
 SPN  CM1   C1   O1    111.14  3.000
 SPN  C3    C2   O2    121.72  3.000
 SPN  C3    C2   C1    117.72  3.000
 SPN  O2    C2   C1    120.51  3.000
 SPN  H32   C3   H31   104.71  3.000
 SPN  H32   C3   C4    112.36  3.000
 SPN  H31   C3   C4    110.41  3.000
 SPN  H32   C3   C2    107.43  3.000
 SPN  H31   C3   C2    108.89  3.000
 SPN  C4    C3   C2    112.68  3.000
 SPN  H4    C4   C5    117.47  3.000
 SPN  H4    C4   C3    115.00  3.000
 SPN  C5    C4   C3    127.52  3.000
 SPN  C6    C5   CM3   115.09  3.000
 SPN  C6    C5   C4    120.05  3.000
 SPN  CM3   C5   C4    124.86  3.000
 SPN  HM33  CM3  HM32  106.39  3.000
 SPN  HM33  CM3  HM31  107.44  3.000
 SPN  HM32  CM3  HM31  107.66  3.000
 SPN  HM33  CM3  C5    111.18  3.000
 SPN  HM32  CM3  C5    110.06  3.000
 SPN  HM31  CM3  C5    113.78  3.000
 SPN  H62   C6   H61   106.71  3.000
 SPN  H62   C6   C7    108.42  3.000
 SPN  H61   C6   C7    108.89  3.000
 SPN  H62   C6   C5    110.21  3.000
 SPN  H61   C6   C5    109.54  3.000
 SPN  C7    C6   C5    112.87  3.000
 SPN  H72   C7   H71   106.28  3.000
 SPN  H72   C7   C8    108.81  3.000
 SPN  H71   C7   C8    111.88  3.000
 SPN  H72   C7   C6    109.53  3.000
 SPN  H71   C7   C6    108.67  3.000
 SPN  C8    C7   C6    111.52  3.000
 SPN  H8    C8   C9    117.19  3.000
 SPN  H8    C8   C7    114.69  3.000
 SPN  C9    C8   C7    128.09  3.000
 SPN  C10   C9   CM4   115.35  3.000
 SPN  C10   C9   C8    120.20  3.000
 SPN  CM4   C9   C8    124.44  3.000
 SPN  HM43  CM4  HM42  106.28  3.000
 SPN  HM43  CM4  HM41  107.30  3.000
 SPN  HM42  CM4  HM41  107.92  3.000
 SPN  HM43  CM4  C9    111.16  3.000
 SPN  HM42  CM4  C9    110.45  3.000
 SPN  HM41  CM4  C9    113.40  3.000
 SPN  H102  C10  H101  106.68  3.000
 SPN  H102  C10  C11   108.63  3.000
 SPN  H101  C10  C11   108.78  3.000
 SPN  H102  C10  C9    109.94  3.000
 SPN  H101  C10  C9    109.55  3.000
 SPN  C11   C10  C9    113.05  3.000
 SPN  H112  C11  H111  106.41  3.000
 SPN  H112  C11  C12   108.84  3.000
 SPN  H111  C11  C12   111.72  3.000
 SPN  H112  C11  C10   109.24  3.000
 SPN  H111  C11  C10   108.81  3.000
 SPN  C12   C11  C10   111.67  3.000
 SPN  H12   C12  C13   117.22  3.000
 SPN  H12   C12  C11   114.59  3.000
 SPN  C13   C12  C11   128.17  3.000
 SPN  C14   C13  CM5   115.14  3.000
 SPN  C14   C13  C12   120.43  3.000
 SPN  CM5   C13  C12   124.43  3.000
 SPN  HM53  CM5  HM52  106.36  3.000
 SPN  HM53  CM5  HM51  107.38  3.000
 SPN  HM52  CM5  HM51  107.68  3.000
 SPN  HM53  CM5  C13   111.20  3.000
 SPN  HM52  CM5  C13   110.43  3.000
 SPN  HM51  CM5  C13   113.46  3.000
 SPN  H142  C14  H141  106.42  3.000
 SPN  H142  C14  C15   108.80  3.000
 SPN  H141  C14  C15   108.78  3.000
 SPN  H142  C14  C13   109.86  3.000
 SPN  H141  C14  C13   109.38  3.000
 SPN  C15   C14  C13   113.35  3.000
 SPN  H152  C15  H151  106.29  3.000
 SPN  H152  C15  C16   108.91  3.000
 SPN  H151  C15  C16   109.78  3.000
 SPN  H152  C15  C14   110.16  3.000
 SPN  H151  C15  C14   108.84  3.000
 SPN  C16   C15  C14   112.65  3.000
 SPN  H162  C16  H161  106.33  3.000
 SPN  H162  C16  C17   109.06  3.000
 SPN  H161  C16  C17   110.19  3.000
 SPN  H162  C16  C15   109.73  3.000
 SPN  H161  C16  C15   108.94  3.000
 SPN  C17   C16  C15   112.40  3.000
 SPN  H172  C17  H171  106.53  3.000
 SPN  H172  C17  C18   109.02  3.000
 SPN  H171  C17  C18   109.70  3.000
 SPN  H172  C17  C16   108.58  3.000
 SPN  H171  C17  C16   108.77  3.000
 SPN  C18   C17  C16   113.97  3.000
 SPN  C19   C18  CM6   124.38  3.000
 SPN  C19   C18  C17   120.51  3.000
 SPN  CM6   C18  C17   115.11  3.000
 SPN  HM63  CM6  HM62  107.24  3.000
 SPN  HM63  CM6  HM61  107.83  3.000
 SPN  HM62  CM6  HM61  106.42  3.000
 SPN  HM63  CM6  C18   113.41  3.000
 SPN  HM62  CM6  C18   111.11  3.000
 SPN  HM61  CM6  C18   110.51  3.000
 SPN  H19   C19  C20   114.60  3.000
 SPN  H19   C19  C18   117.22  3.000
 SPN  C20   C19  C18   128.17  3.000
 SPN  H202  C20  H201  106.25  3.000
 SPN  H202  C20  C21   108.98  3.000
 SPN  H201  C20  C21   109.50  3.000
 SPN  H202  C20  C19   111.34  3.000
 SPN  H201  C20  C19   108.29  3.000
 SPN  C21   C20  C19   112.29  3.000
 SPN  H212  C21  H211  106.19  3.000
 SPN  H212  C21  C22   109.17  3.000
 SPN  H211  C21  C22   108.84  3.000
 SPN  H212  C21  C20   109.53  3.000
 SPN  H211  C21  C20   108.51  3.000
 SPN  C22   C21  C20   114.27  3.000
 SPN  H22   C22  C23   107.54  3.000
 SPN  H22   C22  CM7   108.25  3.000
 SPN  C23   C22  CM7   111.63  3.000
 SPN  H22   C22  C21   107.50  3.000
 SPN  C23   C22  C21   110.16  3.000
 SPN  CM7   C22  C21   111.56  3.000
 SPN  HM73  CM7  HM72  106.71  3.000
 SPN  HM73  CM7  HM71  107.57  3.000
 SPN  HM72  CM7  HM71  107.71  3.000
 SPN  HM73  CM7  C22   111.99  3.000
 SPN  HM72  CM7  C22   111.98  3.000
 SPN  HM71  CM7  C22   110.63  3.000
 SPN  H232  C23  H231  106.10  3.000
 SPN  H232  C23  C24   109.96  3.000
 SPN  H231  C23  C24   108.24  3.000
 SPN  H232  C23  C22   109.25  3.000
 SPN  H231  C23  C22   109.11  3.000
 SPN  C24   C23  C22   113.88  3.000
 SPN  H242  C24  H241  105.95  3.000
 SPN  H242  C24  C25   111.09  3.000
 SPN  H241  C24  C25   108.22  3.000
 SPN  H242  C24  C23   108.84  3.000
 SPN  H241  C24  C23   109.58  3.000
 SPN  C25   C24  C23   112.92  3.000
 SPN  H25   C25  C26   117.31  3.000
 SPN  H25   C25  C24   114.99  3.000
 SPN  C26   C25  C24   127.70  3.000
 SPN  C27   C26  CM8   115.26  3.000
 SPN  C27   C26  C25   120.52  3.000
 SPN  CM8   C26  C25   124.21  3.000
 SPN  HM83  CM8  HM82  106.41  3.000
 SPN  HM83  CM8  HM81  107.34  3.000
 SPN  HM82  CM8  HM81  107.55  3.000
 SPN  HM83  CM8  C26   111.58  3.000
 SPN  HM82  CM8  C26   110.39  3.000
 SPN  HM81  CM8  C26   113.24  3.000
 SPN  H272  C27  H271  106.68  3.000
 SPN  H272  C27  C28   108.52  3.000
 SPN  H271  C27  C28   108.60  3.000
 SPN  H272  C27  C26   110.10  3.000
 SPN  H271  C27  C26   109.69  3.000
 SPN  C28   C27  C26   113.04  3.000
 SPN  H282  C28  H281  106.30  3.000
 SPN  H282  C28  C29   108.83  3.000
 SPN  H281  C28  C29   111.75  3.000
 SPN  H282  C28  C27   109.37  3.000
 SPN  H281  C28  C27   108.74  3.000
 SPN  C29   C28  C27   111.68  3.000
 SPN  H29   C29  C30   117.28  3.000
 SPN  H29   C29  C28   114.76  3.000
 SPN  C30   C29  C28   127.93  3.000
 SPN  CMB   C30  CM9   114.30  3.000
 SPN  CMB   C30  C29   124.75  3.000
 SPN  CM9   C30  C29   120.95  3.000
 SPN  HM93  CM9  HM92  108.06  3.000
 SPN  HM93  CM9  HM91  106.38  3.000
 SPN  HM92  CM9  HM91  107.95  3.000
 SPN  HM93  CM9  C30   110.99  3.000
 SPN  HM92  CM9  C30   112.19  3.000
 SPN  HM91  CM9  C30   111.04  3.000
 SPN  HMB3  CMB  HMB2  106.35  3.000
 SPN  HMB3  CMB  HMB1  107.64  3.000
 SPN  HMB2  CMB  HMB1  107.85  3.000
 SPN  HMB3  CMB  C30   110.35  3.000
 SPN  HMB2  CMB  C30   110.61  3.000
 SPN  HMB1  CMB  C30   113.72  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
 SPN  Var_01  CM3   C5   C4   C3      1.79   0.0  2
 SPN  Var_02  CM4   C9   C8   C7      1.65   0.0  2
 SPN  Var_03  CM5   C13  C12  C11     1.57   0.0  2
 SPN  Var_04  C20   C19  C18  C17  -179.57   0.0  2
 SPN  Var_05  CM8   C26  C25  C24     0.84   0.0  2
 SPN  Var_06  CM9   C30  C29  C28  -178.67   0.0  2
 SPN  Var_07  CM1   C1   O1   CMA   -73.79  30.0  3
 SPN  Var_08  O2    C2   C1   O1    149.13  30.0  3
 SPN  Var_09  C4    C3   C2   C1   -164.30  30.0  3
 SPN  Var_10  C5    C4   C3   C2   -117.40  30.0  3
 SPN  Var_11  C7    C6   C5   C4    100.93  30.0  3
 SPN  Var_12  C8    C7   C6   C5    174.42  30.0  3
 SPN  Var_13  C9    C8   C7   C6    103.37  30.0  3
 SPN  Var_14  C11   C10  C9   C8    110.21  30.0  3
 SPN  Var_15  C12   C11  C10  C9    177.51  30.0  3
 SPN  Var_16  C13   C12  C11  C10   111.04  30.0  3
 SPN  Var_17  C15   C14  C13  C12   106.68  30.0  3
 SPN  Var_18  C16   C15  C14  C13   177.98  30.0  3
 SPN  Var_19  C17   C16  C15  C14   177.51  30.0  3
 SPN  Var_20  C18   C17  C16  C15   177.57  30.0  3
 SPN  Var_21  CM6   C18  C17  C16   -67.20  30.0  3
 SPN  Var_22  C21   C20  C19  C18   110.06  30.0  3
 SPN  Var_23  C22   C21  C20  C19  -176.29  30.0  3
 SPN  Var_24  C25   C24  C23  C22   179.87  30.0  3
 SPN  Var_25  C26   C25  C24  C23  -108.92  30.0  3
 SPN  Var_26  C28   C27  C26  C25   112.02  30.0  3
 SPN  Var_27  C29   C28  C27  C26   176.93  30.0  3
 SPN  Var_28  C30   C29  C28  C27   107.32  30.0  3
 SPN  Var_29  HM11  CM1  C1   O1    -59.10  30.0  3
 SPN  Var_30  HM21  CM2  C1   O1     50.19  30.0  3
 SPN  Var_31  HMA1  CMA  O1   C1     54.82  30.0  3
 SPN  Var_32  HM31  CM3  C5   C4     -4.78  30.0  3
 SPN  Var_33  HM41  CM4  C9   C8      2.36  30.0  3
 SPN  Var_34  HM51  CM5  C13  C12    -0.13  30.0  3
 SPN  Var_35  HM61  CM6  C18  C17   -50.14  30.0  3
 SPN  Var_36  HM81  CM8  C26  C25    13.81  30.0  3
 SPN  Var_37  HM91  CM9  C30  C29  -120.33  30.0  3
 SPN  Var_38  HMB1  CMB  C30  C29     3.25  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
 SPN  chir_01  C22  C21  CM7  C23  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
 SPN  plan-1  C1   0.020
 SPN  plan-1  C2   0.020
 SPN  plan-1  O2   0.020
 SPN  plan-1  C3   0.020
 SPN  plan-2  C3   0.020
 SPN  plan-2  C4   0.020
 SPN  plan-2  C5   0.020
 SPN  plan-2  CM3  0.020
 SPN  plan-2  C6   0.020
 SPN  plan-2  H4   0.020
 SPN  plan-3  C7   0.020
 SPN  plan-3  C8   0.020
 SPN  plan-3  C9   0.020
 SPN  plan-3  CM4  0.020
 SPN  plan-3  C10  0.020
 SPN  plan-3  H8   0.020
 SPN  plan-4  C11  0.020
 SPN  plan-4  C12  0.020
 SPN  plan-4  C13  0.020
 SPN  plan-4  CM5  0.020
 SPN  plan-4  C14  0.020
 SPN  plan-4  H12  0.020
 SPN  plan-5  C17  0.020
 SPN  plan-5  C18  0.020
 SPN  plan-5  CM6  0.020
 SPN  plan-5  C19  0.020
 SPN  plan-5  C20  0.020
 SPN  plan-5  H19  0.020
 SPN  plan-6  C24  0.020
 SPN  plan-6  C25  0.020
 SPN  plan-6  C26  0.020
 SPN  plan-6  CM8  0.020
 SPN  plan-6  C27  0.020
 SPN  plan-6  H25  0.020
 SPN  plan-7  C28  0.020
 SPN  plan-7  C29  0.020
 SPN  plan-7  C30  0.020
 SPN  plan-7  CM9  0.020
 SPN  plan-7  CMB  0.020
 SPN  plan-7  H29  0.020

