# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 06:37:33 2020
#   Inital geometry file: a 259 line input string
#   Ligand name: (3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(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/C=C(\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
 SPO  SPO  (3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene  ligand  102  42  .  2020-11-04  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SPO
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
 SPO  CM1   C  CH3   0  -0.406  -4.3887  -1.9730   13.1982
 SPO  O1    O  O2    0  -0.497  -4.1492  -0.7685   12.5155
 SPO  C1    C  CT    0   0.223  -4.7115  -0.6341   11.2152
 SPO  C2    C  CH3   0  -0.684  -4.3374  -1.8002   10.3027
 SPO  C3    C  CH3   0  -0.673  -6.2317  -0.4932   11.2946
 SPO  C4    C  CH2   0  -0.496  -4.1198   0.6786   10.6709
 SPO  C5    C  C1    0  -0.208  -2.6312   0.6766   10.5628
 SPO  C6    C  C1    0  -0.275  -1.9694   0.7531    9.4014
 SPO  C7    C  C     0   0.115  -0.5218   0.7419    9.2466
 SPO  C8    C  CH3   0  -0.761   0.3124   0.6712   10.4892
 SPO  C9    C  C1    0  -0.303  -0.0102   0.7793    7.9924
 SPO  C10   C  C1    0  -0.256   1.3782   0.7582    7.6204
 SPO  C11   C  C1    0  -0.292   1.7959   0.7434    6.3355
 SPO  C12   C  C     0   0.117   3.1755   0.6990    5.9040
 SPO  C13   C  CH3   0  -0.762   4.2469   0.7116    6.9538
 SPO  C14   C  C1    0  -0.299   3.4311   0.6319    4.5711
 SPO  C15   C  C1    0  -0.240   4.7168   0.5482    3.9387
 SPO  C16   C  C1    0  -0.318   4.8631   0.4285    2.5990
 SPO  C17   C  C     0   0.116   6.1269   0.3047    1.9122
 SPO  C18   C  CH3   0  -0.749   7.3880   0.3299    2.7275
 SPO  C19   C  C1    0  -0.303   6.2108   0.1495    0.5628
 SPO  C20   C  C1    0  -0.254   5.1362   0.1103   -0.3869
 SPO  C21   C  C1    0  -0.252   5.3372  -0.1127   -1.7073
 SPO  C22   C  C1    0  -0.309   4.2732  -0.1522   -2.6673
 SPO  C23   C  C     0   0.119   4.3759  -0.4019   -3.9988
 SPO  C24   C  CH3   0  -0.763   5.6731  -0.6955   -4.6908
 SPO  C25   C  C1    0  -0.293   3.1643  -0.3900   -4.7914
 SPO  C26   C  C1    0  -0.257   3.0883  -0.6215   -6.1184
 SPO  C27   C  C1    0  -0.291   1.8413  -0.5944   -6.8465
 SPO  C28   C  C     0   0.099   1.6668  -0.7976   -8.1656
 SPO  C29   C  CH3   0  -0.731   2.7696  -1.1011   -9.1315
 SPO  C30   C  CH2   0  -0.485   0.2923  -0.7044   -8.7658
 SPO  C31   C  CH2   0  -0.491   0.0724   0.5992   -9.5546
 SPO  C32   C  C1    0  -0.265  -1.2659   0.6136  -10.2243
 SPO  C33   C  C     0   0.106  -2.3384   1.3451   -9.9089
 SPO  C34   C  CH3   0  -0.728  -2.3818   2.3513   -8.7968
 SPO  C35   C  CH2   0  -0.482  -3.6197   1.1801  -10.6833
 SPO  C36   C  CH2   0  -0.489  -4.7080   0.4255   -9.9030
 SPO  C37   C  C1    0  -0.253  -5.9803   0.3372  -10.6861
 SPO  C38   C  C     0   0.078  -6.5463  -0.7487  -11.2193
 SPO  C39   C  CH3   0  -0.706  -7.8202  -0.6459  -12.0077
 SPO  C40   C  CH3   0  -0.719  -6.0010  -2.1416  -11.1048
 SPO  HM11  H  HCH3  0   0.207  -3.8864  -2.8298   12.7379
 SPO  HM12  H  HCH3  0   0.234  -3.9923  -1.8546   14.2068
 SPO  HM13  H  HCH3  0   0.203  -5.4532  -2.2150   13.2844
 SPO  H21A  H  HCH3  0   0.238  -3.2607  -1.9740   10.2959
 SPO  H22A  H  HCH3  0   0.233  -4.8333  -2.7267   10.5962
 SPO  H23   H  HCH3  0   0.234  -4.6408  -1.5818    9.2777
 SPO  H31   H  HCH3  0   0.231  -6.5139   0.3265   11.9579
 SPO  H32A  H  HCH3  0   0.230  -6.6481  -0.2847   10.3081
 SPO  H33   H  HCH3  0   0.233  -6.7115  -1.4037   11.6570
 SPO  H41   H  HCH2  0   0.241  -4.5641   0.8807    9.6933
 SPO  H42   H  HCH2  0   0.242  -4.4377   1.4913   11.3347
 SPO  H5    H  H     0   0.245  -2.0745   0.6056   11.4916
 SPO  H6    H  H     0   0.230  -2.5463   0.8216    8.4815
 SPO  H81   H  HCH3  0   0.246   0.0874  -0.2352   11.0553
 SPO  H82   H  HCH3  0   0.253   1.3811   0.6756   10.2922
 SPO  H83   H  HCH3  0   0.246   0.0979   1.5123   11.1519
 SPO  H9    H  H     0   0.237  -0.7176   0.8178    7.1676
 SPO  H10   H  H     0   0.253   2.1177   0.7441    8.4115
 SPO  H11   H  H     0   0.239   1.0453   0.7512    5.5492
 SPO  H131  H  HCH3  0   0.248   4.1774   1.6080    7.5729
 SPO  H132  H  HCH3  0   0.247   4.1476  -0.1441    7.6245
 SPO  H133  H  HCH3  0   0.256   5.2493   0.6823    6.5364
 SPO  H14   H  H     0   0.241   2.5765   0.6243    3.8989
 SPO  H15   H  H     0   0.253   5.5995   0.5689    4.5673
 SPO  H16   H  H     0   0.243   3.9592   0.4059    1.9987
 SPO  H181  H  HCH3  0   0.252   8.2700   0.2472    2.0941
 SPO  H182  H  HCH3  0   0.242   7.4751   1.2567    3.2987
 SPO  H183  H  HCH3  0   0.242   7.4179  -0.4901    3.4486
 SPO  H19   H  H     0   0.239   7.2059   0.0335    0.1420
 SPO  H20   H  H     0   0.252   4.1187   0.2666   -0.0437
 SPO  H21   H  H     0   0.249   6.3549  -0.2732   -2.0480
 SPO  H22   H  H     0   0.240   3.2780   0.0415   -2.2744
 SPO  H241  H  HCH3  0   0.246   5.8730   0.0376   -5.4749
 SPO  H242  H  HCH3  0   0.257   6.5253  -0.6934   -4.0163
 SPO  H243  H  HCH3  0   0.247   5.6403  -1.6734   -5.1755
 SPO  H25   H  H     0   0.235   2.2436  -0.1732   -4.2547
 SPO  H26   H  H     0   0.253   3.9975  -0.8376   -6.6686
 SPO  H27   H  H     0   0.229   0.9553  -0.3873   -6.2507
 SPO  H291  H  HCH3  0   0.248   3.7546  -1.1499   -8.6735
 SPO  H292  H  HCH3  0   0.243   2.5848  -2.0580   -9.6262
 SPO  H293  H  HCH3  0   0.244   2.8142  -0.3500   -9.9241
 SPO  H301  H  HCH2  0   0.233   0.1291  -1.5537   -9.4388
 SPO  H302  H  HCH2  0   0.241  -0.4680  -0.7697   -7.9842
 SPO  H311  H  HCH2  0   0.239   0.1974   1.4455   -8.8768
 SPO  H312  H  HCH2  0   0.235   0.8511   0.6958  -10.3175
 SPO  H32   H  H     0   0.222  -1.3656  -0.0881  -11.0505
 SPO  H341  H  HCH3  0   0.240  -1.4449   2.4262   -8.2493
 SPO  H342  H  HCH3  0   0.235  -2.6211   3.3438   -9.1870
 SPO  H343  H  HCH3  0   0.237  -3.1629   2.1088   -8.0729
 SPO  H351  H  HCH2  0   0.226  -4.0082   2.1644  -10.9685
 SPO  H352  H  HCH2  0   0.235  -3.4245   0.6416  -11.6138
 SPO  H361  H  HCH2  0   0.236  -4.3283  -0.5616   -9.6336
 SPO  H362  H  HCH2  0   0.231  -4.9092   0.9453   -8.9608
 SPO  H37   H  H     0   0.220  -6.4741   1.2923  -10.8552
 SPO  H391  H  HCH3  0   0.230  -8.6121  -1.2481  -11.5546
 SPO  H392  H  HCH3  0   0.235  -8.1777   0.3811  -12.0796
 SPO  H393  H  HCH3  0   0.230  -7.6844  -1.0284  -13.0230
 SPO  H401  H  HCH3  0   0.239  -5.1026  -2.2088  -10.4947
 SPO  H402  H  HCH3  0   0.233  -6.7492  -2.8120  -10.6742
 SPO  H403  H  HCH3  0   0.235  -5.7629  -2.5416  -12.0938

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
 SPO  CM1  O1    single  1.405  0.020  1.405
 SPO  CM1  HM11  single  0.970  0.020  1.090
 SPO  CM1  HM12  single  0.970  0.020  1.090
 SPO  CM1  HM13  single  0.970  0.020  1.090
 SPO  O1   C1    single  1.423  0.020  1.423
 SPO  C1   C2    single  1.527  0.020  1.527
 SPO  C1   C3    single  1.529  0.020  1.529
 SPO  C1   C4    single  1.539  0.020  1.539
 SPO  C2   H21A  single  0.970  0.020  1.090
 SPO  C2   H22A  single  0.970  0.020  1.090
 SPO  C2   H23   single  0.970  0.020  1.090
 SPO  C3   H31   single  0.970  0.020  1.090
 SPO  C3   H32A  single  0.970  0.020  1.090
 SPO  C3   H33   single  0.970  0.020  1.090
 SPO  C4   C5    single  1.493  0.020  1.493
 SPO  C4   H41   single  0.970  0.020  1.090
 SPO  C4   H42   single  0.970  0.020  1.090
 SPO  C5   C6    double  1.339  0.020  1.339
 SPO  C5   H5    single  0.930  0.020  1.080
 SPO  C6   C7    single  1.456  0.020  1.456
 SPO  C6   H6    single  0.930  0.020  1.080
 SPO  C7   C8    single  1.498  0.020  1.498
 SPO  C7   C9    double  1.355  0.020  1.355
 SPO  C8   H81   single  0.970  0.020  1.090
 SPO  C8   H82   single  0.970  0.020  1.090
 SPO  C8   H83   single  0.970  0.020  1.090
 SPO  C9   C10   single  1.438  0.020  1.438
 SPO  C9   H9    single  0.930  0.020  1.080
 SPO  C10  C11   double  1.351  0.020  1.351
 SPO  C10  H10   single  0.930  0.020  1.080
 SPO  C11  C12   single  1.446  0.020  1.446
 SPO  C11  H11   single  0.930  0.020  1.080
 SPO  C12  C13   single  1.500  0.020  1.500
 SPO  C12  C14   double  1.359  0.020  1.359
 SPO  C13  H131  single  0.970  0.020  1.090
 SPO  C13  H132  single  0.970  0.020  1.090
 SPO  C13  H133  single  0.970  0.020  1.090
 SPO  C14  C15   single  1.435  0.020  1.435
 SPO  C14  H14   single  0.930  0.020  1.080
 SPO  C15  C16   double  1.353  0.020  1.353
 SPO  C15  H15   single  0.930  0.020  1.080
 SPO  C16  C17   single  1.444  0.020  1.444
 SPO  C16  H16   single  0.930  0.020  1.080
 SPO  C17  C18   single  1.502  0.020  1.502
 SPO  C17  C19   double  1.361  0.020  1.361
 SPO  C18  H181  single  0.970  0.020  1.090
 SPO  C18  H182  single  0.970  0.020  1.090
 SPO  C18  H183  single  0.970  0.020  1.090
 SPO  C19  C20   single  1.435  0.020  1.435
 SPO  C19  H19   single  0.930  0.020  1.080
 SPO  C20  C21   double  1.354  0.020  1.354
 SPO  C20  H20   single  0.930  0.020  1.080
 SPO  C21  C22   single  1.434  0.020  1.434
 SPO  C21  H21   single  0.930  0.020  1.080
 SPO  C22  C23   double  1.359  0.020  1.359
 SPO  C22  H22   single  0.930  0.020  1.080
 SPO  C23  C24   single  1.499  0.020  1.499
 SPO  C23  C25   single  1.448  0.020  1.448
 SPO  C24  H241  single  0.970  0.020  1.090
 SPO  C24  H242  single  0.970  0.020  1.090
 SPO  C24  H243  single  0.970  0.020  1.090
 SPO  C25  C26   double  1.349  0.020  1.349
 SPO  C25  H25   single  0.930  0.020  1.080
 SPO  C26  C27   single  1.444  0.020  1.444
 SPO  C26  H26   single  0.930  0.020  1.080
 SPO  C27  C28   double  1.346  0.020  1.346
 SPO  C27  H27   single  0.930  0.020  1.080
 SPO  C28  C29   single  1.497  0.020  1.497
 SPO  C28  C30   single  1.503  0.020  1.503
 SPO  C29  H291  single  0.970  0.020  1.090
 SPO  C29  H292  single  0.970  0.020  1.090
 SPO  C29  H293  single  0.970  0.020  1.090
 SPO  C30  C31   single  1.539  0.020  1.539
 SPO  C30  H301  single  0.970  0.020  1.090
 SPO  C30  H302  single  0.970  0.020  1.090
 SPO  C31  C32   single  1.497  0.020  1.497
 SPO  C31  H311  single  0.970  0.020  1.090
 SPO  C31  H312  single  0.970  0.020  1.090
 SPO  C32  C33   double  1.336  0.020  1.336
 SPO  C32  H32   single  0.930  0.020  1.080
 SPO  C33  C34   single  1.500  0.020  1.500
 SPO  C33  C35   single  1.506  0.020  1.506
 SPO  C34  H341  single  0.970  0.020  1.090
 SPO  C34  H342  single  0.970  0.020  1.090
 SPO  C34  H343  single  0.970  0.020  1.090
 SPO  C35  C36   single  1.537  0.020  1.537
 SPO  C35  H351  single  0.970  0.020  1.090
 SPO  C35  H352  single  0.970  0.020  1.090
 SPO  C36  C37   single  1.497  0.020  1.497
 SPO  C36  H361  single  0.970  0.020  1.090
 SPO  C36  H362  single  0.970  0.020  1.090
 SPO  C37  C38   double  1.336  0.020  1.336
 SPO  C37  H37   single  0.930  0.020  1.080
 SPO  C38  C39   single  1.502  0.020  1.502
 SPO  C38  C40   single  1.500  0.020  1.500
 SPO  C39  H391  single  0.970  0.020  1.090
 SPO  C39  H392  single  0.970  0.020  1.090
 SPO  C39  H393  single  0.970  0.020  1.090
 SPO  C40  H401  single  0.970  0.020  1.090
 SPO  C40  H402  single  0.970  0.020  1.090
 SPO  C40  H403  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
 SPO  HM13  CM1  HM12  107.74  3.000
 SPO  HM13  CM1  HM11  107.83  3.000
 SPO  HM12  CM1  HM11  107.89  3.000
 SPO  HM13  CM1  O1    113.17  3.000
 SPO  HM12  CM1  O1    107.13  3.000
 SPO  HM11  CM1  O1    112.86  3.000
 SPO  C1    O1   CM1   117.23  3.000
 SPO  C4    C1   C3    108.79  3.000
 SPO  C4    C1   C2    110.23  3.000
 SPO  C3    C1   C2    110.18  3.000
 SPO  C4    C1   O1    104.58  3.000
 SPO  C3    C1   O1    110.74  3.000
 SPO  C2    C1   O1    112.15  3.000
 SPO  H23   C2   H22A  107.24  3.000
 SPO  H23   C2   H21A  107.49  3.000
 SPO  H22A  C2   H21A  108.36  3.000
 SPO  H23   C2   C1    109.90  3.000
 SPO  H22A  C2   C1    112.11  3.000
 SPO  H21A  C2   C1    111.55  3.000
 SPO  H33   C3   H32A  106.97  3.000
 SPO  H33   C3   H31   108.14  3.000
 SPO  H32A  C3   H31   107.89  3.000
 SPO  H33   C3   C1    112.19  3.000
 SPO  H32A  C3   C1    110.50  3.000
 SPO  H31   C3   C1    110.97  3.000
 SPO  H42   C4   H41   106.65  3.000
 SPO  H42   C4   C5    109.52  3.000
 SPO  H41   C4   C5    109.94  3.000
 SPO  H42   C4   C1    107.85  3.000
 SPO  H41   C4   C1    108.53  3.000
 SPO  C5    C4   C1    114.07  3.000
 SPO  H5    C5   C6    119.52  3.000
 SPO  H5    C5   C4    116.72  3.000
 SPO  C6    C5   C4    123.76  3.000
 SPO  H6    C6   C7    115.97  3.000
 SPO  H6    C6   C5    118.36  3.000
 SPO  C7    C6   C5    125.68  3.000
 SPO  C9    C7   C8    123.96  3.000
 SPO  C9    C7   C6    118.27  3.000
 SPO  C8    C7   C6    117.76  3.000
 SPO  H83   C8   H82   107.47  3.000
 SPO  H83   C8   H81   106.51  3.000
 SPO  H82   C8   H81   107.45  3.000
 SPO  H83   C8   C7    110.95  3.000
 SPO  H82   C8   C7    113.39  3.000
 SPO  H81   C8   C7    110.76  3.000
 SPO  H9    C9   C10   115.63  3.000
 SPO  H9    C9   C7    117.22  3.000
 SPO  C10   C9   C7    127.14  3.000
 SPO  H10   C10  C11   118.91  3.000
 SPO  H10   C10  C9    118.08  3.000
 SPO  C11   C10  C9    123.01  3.000
 SPO  H11   C11  C12   116.30  3.000
 SPO  H11   C11  C10   118.31  3.000
 SPO  C12   C11  C10   125.38  3.000
 SPO  C14   C12  C13   123.54  3.000
 SPO  C14   C12  C11   118.27  3.000
 SPO  C13   C12  C11   118.18  3.000
 SPO  H133  C13  H132  107.39  3.000
 SPO  H133  C13  H131  107.39  3.000
 SPO  H132  C13  H131  106.82  3.000
 SPO  H133  C13  C12   112.95  3.000
 SPO  H132  C13  C12   111.00  3.000
 SPO  H131  C13  C12   111.00  3.000
 SPO  H14   C14  C15   115.55  3.000
 SPO  H14   C14  C12   117.32  3.000
 SPO  C15   C14  C12   127.13  3.000
 SPO  H15   C15  C16   119.21  3.000
 SPO  H15   C15  C14   118.22  3.000
 SPO  C16   C15  C14   122.57  3.000
 SPO  H16   C16  C17   117.66  3.000
 SPO  H16   C16  C15   117.35  3.000
 SPO  C17   C16  C15   124.98  3.000
 SPO  C19   C17  C18   119.24  3.000
 SPO  C19   C17  C16   122.38  3.000
 SPO  C18   C17  C16   118.38  3.000
 SPO  H183  C18  H182  106.83  3.000
 SPO  H183  C18  H181  107.74  3.000
 SPO  H182  C18  H181  107.71  3.000
 SPO  H183  C18  C17   111.64  3.000
 SPO  H182  C18  C17   111.41  3.000
 SPO  H181  C18  C17   111.29  3.000
 SPO  H19   C19  C20   115.26  3.000
 SPO  H19   C19  C17   116.91  3.000
 SPO  C20   C19  C17   127.83  3.000
 SPO  H20   C20  C21   118.12  3.000
 SPO  H20   C20  C19   119.28  3.000
 SPO  C21   C20  C19   122.60  3.000
 SPO  H21   C21  C22   118.80  3.000
 SPO  H21   C21  C20   118.02  3.000
 SPO  C22   C21  C20   123.18  3.000
 SPO  H22   C22  C23   117.13  3.000
 SPO  H22   C22  C21   115.62  3.000
 SPO  C23   C22  C21   127.25  3.000
 SPO  C25   C23  C24   118.23  3.000
 SPO  C25   C23  C22   118.15  3.000
 SPO  C24   C23  C22   123.63  3.000
 SPO  H243  C24  H242  107.50  3.000
 SPO  H243  C24  H241  106.74  3.000
 SPO  H242  C24  H241  107.50  3.000
 SPO  H243  C24  C23   110.75  3.000
 SPO  H242  C24  C23   113.05  3.000
 SPO  H241  C24  C23   111.00  3.000
 SPO  H25   C25  C26   118.16  3.000
 SPO  H25   C25  C23   116.10  3.000
 SPO  C26   C25  C23   125.74  3.000
 SPO  H26   C26  C27   118.15  3.000
 SPO  H26   C26  C25   119.07  3.000
 SPO  C27   C26  C25   122.77  3.000
 SPO  H27   C27  C28   117.38  3.000
 SPO  H27   C27  C26   115.52  3.000
 SPO  C28   C27  C26   127.10  3.000
 SPO  C30   C28  C29   115.38  3.000
 SPO  C30   C28  C27   120.05  3.000
 SPO  C29   C28  C27   124.56  3.000
 SPO  H293  C29  H292  106.28  3.000
 SPO  H293  C29  H291  107.42  3.000
 SPO  H292  C29  H291  107.73  3.000
 SPO  H293  C29  C28   111.01  3.000
 SPO  H292  C29  C28   110.18  3.000
 SPO  H291  C29  C28   113.87  3.000
 SPO  H302  C30  H301  106.82  3.000
 SPO  H302  C30  C31   108.53  3.000
 SPO  H301  C30  C31   108.68  3.000
 SPO  H302  C30  C28   110.32  3.000
 SPO  H301  C30  C28   109.48  3.000
 SPO  C31   C30  C28   112.82  3.000
 SPO  H312  C31  H311  106.44  3.000
 SPO  H312  C31  C32   108.88  3.000
 SPO  H311  C31  C32   111.89  3.000
 SPO  H312  C31  C30   109.29  3.000
 SPO  H311  C31  C30   108.78  3.000
 SPO  C32   C31  C30   111.42  3.000
 SPO  H32   C32  C33   117.29  3.000
 SPO  H32   C32  C31   114.54  3.000
 SPO  C33   C32  C31   128.14  3.000
 SPO  C35   C33  C34   115.46  3.000
 SPO  C35   C33  C32   120.11  3.000
 SPO  C34   C33  C32   124.43  3.000
 SPO  H343  C34  H342  106.36  3.000
 SPO  H343  C34  H341  107.32  3.000
 SPO  H342  C34  H341  107.80  3.000
 SPO  H343  C34  C33   111.29  3.000
 SPO  H342  C34  C33   110.54  3.000
 SPO  H341  C34  C33   113.22  3.000
 SPO  H352  C35  H351  106.51  3.000
 SPO  H352  C35  C36   108.47  3.000
 SPO  H351  C35  C36   108.79  3.000
 SPO  H352  C35  C33   109.87  3.000
 SPO  H351  C35  C33   109.69  3.000
 SPO  C36   C35  C33   113.27  3.000
 SPO  H362  C36  H361  106.32  3.000
 SPO  H362  C36  C37   108.79  3.000
 SPO  H361  C36  C37   111.81  3.000
 SPO  H362  C36  C35   109.50  3.000
 SPO  H361  C36  C35   108.85  3.000
 SPO  C37   C36  C35   111.42  3.000
 SPO  H37   C37  C38   117.33  3.000
 SPO  H37   C37  C36   114.54  3.000
 SPO  C38   C37  C36   128.11  3.000
 SPO  C40   C38  C39   114.33  3.000
 SPO  C40   C38  C37   124.77  3.000
 SPO  C39   C38  C37   120.90  3.000
 SPO  H393  C39  H392  108.01  3.000
 SPO  H393  C39  H391  106.39  3.000
 SPO  H392  C39  H391  107.99  3.000
 SPO  H393  C39  C38   110.99  3.000
 SPO  H392  C39  C38   112.17  3.000
 SPO  H391  C39  C38   111.05  3.000
 SPO  H403  C40  H402  106.33  3.000
 SPO  H403  C40  H401  107.75  3.000
 SPO  H402  C40  H401  107.84  3.000
 SPO  H403  C40  C38   110.48  3.000
 SPO  H402  C40  C38   110.53  3.000
 SPO  H401  C40  C38   113.60  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
 SPO  Var_01  C7    C6   C5   C4   -179.39   0.0  2
 SPO  Var_02  C10   C9   C7   C6   -179.10   0.0  2
 SPO  Var_03  C12   C11  C10  C9   -178.88   0.0  2
 SPO  Var_04  C15   C14  C12  C11  -178.42   0.0  2
 SPO  Var_05  C17   C16  C15  C14  -178.27   0.0  2
 SPO  Var_06  C20   C19  C17  C16     1.43   0.0  2
 SPO  Var_07  C22   C21  C20  C19  -179.89   0.0  2
 SPO  Var_08  C24   C23  C22  C21     0.45   0.0  2
 SPO  Var_09  C27   C26  C25  C23   179.95   0.0  2
 SPO  Var_10  C29   C28  C27  C26     0.27   0.0  2
 SPO  Var_11  C34   C33  C32  C31     1.60   0.0  2
 SPO  Var_12  C39   C38  C37  C36  -178.57   0.0  2
 SPO  Var_13  C2    C1   O1   CM1   -53.05  30.0  3
 SPO  Var_14  C5    C4   C1   O1     60.83  30.0  3
 SPO  Var_15  C6    C5   C4   C1    114.83  30.0  3
 SPO  Var_16  C8    C7   C6   C5     -1.53  30.0  2
 SPO  Var_17  C11   C10  C9   C7    177.18  30.0  2
 SPO  Var_18  C13   C12  C11  C10    -1.97  30.0  2
 SPO  Var_19  C16   C15  C14  C12   177.13  30.0  2
 SPO  Var_20  C18   C17  C16  C15    -1.01  30.0  2
 SPO  Var_21  C21   C20  C19  C17  -176.82  30.0  2
 SPO  Var_22  C23   C22  C21  C20  -178.18  30.0  2
 SPO  Var_23  C26   C25  C23  C22  -179.74  30.0  2
 SPO  Var_24  C28   C27  C26  C25   179.26  30.0  2
 SPO  Var_25  C31   C30  C28  C27   104.42  30.0  3
 SPO  Var_26  C32   C31  C30  C28   175.68  30.0  3
 SPO  Var_27  C33   C32  C31  C30   108.46  30.0  3
 SPO  Var_28  C36   C35  C33  C32   106.16  30.0  3
 SPO  Var_29  C37   C36  C35  C33   177.53  30.0  3
 SPO  Var_30  C38   C37  C36  C35   111.72  30.0  3
 SPO  Var_31  H21A  C2   C1   O1    -51.36  30.0  3
 SPO  Var_32  H31   C3   C1   O1     54.36  30.0  3
 SPO  Var_33  HM11  CM1  O1   C1     68.02  30.0  3
 SPO  Var_34  H81   C8   C7   C6     59.61  30.0  3
 SPO  Var_35  H131  C13  C12  C11   -58.95  30.0  3
 SPO  Var_36  H181  C18  C17  C16  -178.93  30.0  3
 SPO  Var_37  H241  C24  C23  C22  -120.60  30.0  3
 SPO  Var_38  H291  C29  C28  C27     0.17  30.0  3
 SPO  Var_39  H341  C34  C33  C32    -0.70  30.0  3
 SPO  Var_40  H391  C39  C38  C37  -120.37  30.0  3
 SPO  Var_41  H401  C40  C38  C37     2.74  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
 SPO  plan-1   C23  0.020
 SPO  plan-1   C25  0.020
 SPO  plan-1   C26  0.020
 SPO  plan-1   C27  0.020
 SPO  plan-1   H25  0.020
 SPO  plan-1   H26  0.020
 SPO  plan-2   C26  0.020
 SPO  plan-2   C27  0.020
 SPO  plan-2   C28  0.020
 SPO  plan-2   C29  0.020
 SPO  plan-2   C30  0.020
 SPO  plan-2   H27  0.020
 SPO  plan-3   C31  0.020
 SPO  plan-3   C32  0.020
 SPO  plan-3   C33  0.020
 SPO  plan-3   C34  0.020
 SPO  plan-3   C35  0.020
 SPO  plan-3   H32  0.020
 SPO  plan-4   C36  0.020
 SPO  plan-4   C37  0.020
 SPO  plan-4   C38  0.020
 SPO  plan-4   C39  0.020
 SPO  plan-4   C40  0.020
 SPO  plan-4   H37  0.020
 SPO  plan-5   C4   0.020
 SPO  plan-5   C5   0.020
 SPO  plan-5   C6   0.020
 SPO  plan-5   C7   0.020
 SPO  plan-5   H5   0.020
 SPO  plan-5   H6   0.020
 SPO  plan-6   C6   0.020
 SPO  plan-6   C7   0.020
 SPO  plan-6   C8   0.020
 SPO  plan-6   C9   0.020
 SPO  plan-6   C10  0.020
 SPO  plan-6   H9   0.020
 SPO  plan-7   C9   0.020
 SPO  plan-7   C10  0.020
 SPO  plan-7   C11  0.020
 SPO  plan-7   C12  0.020
 SPO  plan-7   H10  0.020
 SPO  plan-7   H11  0.020
 SPO  plan-8   C11  0.020
 SPO  plan-8   C12  0.020
 SPO  plan-8   C13  0.020
 SPO  plan-8   C14  0.020
 SPO  plan-8   C15  0.020
 SPO  plan-8   H14  0.020
 SPO  plan-9   C14  0.020
 SPO  plan-9   C15  0.020
 SPO  plan-9   C16  0.020
 SPO  plan-9   C17  0.020
 SPO  plan-9   H15  0.020
 SPO  plan-9   H16  0.020
 SPO  plan-10  C16  0.020
 SPO  plan-10  C17  0.020
 SPO  plan-10  C18  0.020
 SPO  plan-10  C19  0.020
 SPO  plan-10  C20  0.020
 SPO  plan-10  H19  0.020
 SPO  plan-11  C19  0.020
 SPO  plan-11  C20  0.020
 SPO  plan-11  C21  0.020
 SPO  plan-11  C22  0.020
 SPO  plan-11  H20  0.020
 SPO  plan-11  H21  0.020
 SPO  plan-12  C21  0.020
 SPO  plan-12  C22  0.020
 SPO  plan-12  C23  0.020
 SPO  plan-12  C24  0.020
 SPO  plan-12  C25  0.020
 SPO  plan-12  H22  0.020

