# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:02:27 2022
#   Inital geometry file: a 259 line input string
#   Ligand name: (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene
#   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
 7OT  7OT  "SPHEROIDENE"
  ligand  102  42  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7OT
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
 7OT  CM1   C  CH3   0  -0.404  119.6788  148.4298  115.6782
 7OT  O1    O  O2    0  -0.494  120.2172  147.2759  116.2707
 7OT  C1    C  CT    0   0.224  121.6081  147.2845  116.5711
 7OT  C2    C  CH3   0  -0.672  122.4437  147.2388  115.2919
 7OT  C3    C  CH3   0  -0.683  122.0053  148.4939  117.4153
 7OT  C4    C  CH2   0  -0.492  121.8460  145.9828  117.3560
 7OT  C5    C  C1    0  -0.213  121.0952  145.8952  118.6435
 7OT  C6    C  C1    0  -0.276  121.6904  145.8224  119.8404
 7OT  C7    C  C     0   0.112  121.0233  145.7560  121.1323
 7OT  C8    C  CH3   0  -0.757  119.5257  145.7330  121.1549
 7OT  C9    C  C1    0  -0.300  121.7976  145.7420  122.2435
 7OT  C10   C  C1    0  -0.259  121.3716  145.7325  123.6167
 7OT  C11   C  C1    0  -0.287  122.2582  145.8096  124.6338
 7OT  C12   C  C     0   0.116  121.9440  145.8825  126.0417
 7OT  C13   C  CH3   0  -0.758  120.5076  145.7955  126.4607
 7OT  C14   C  C1    0  -0.296  122.9756  146.0673  126.9066
 7OT  C15   C  C1    0  -0.259  122.9114  146.2620  128.3261
 7OT  C16   C  C1    0  -0.285  124.0198  146.5296  129.0557
 7OT  C17   C  C     0   0.116  124.0632  146.8336  130.4652
 7OT  C18   C  CH3   0  -0.759  122.7818  146.8093  131.2427
 7OT  C19   C  C1    0  -0.301  125.2695  147.1621  131.0011
 7OT  C20   C  C1    0  -0.254  125.5492  147.5814  132.3408
 7OT  C21   C  C1    0  -0.252  126.7951  147.9276  132.7466
 7OT  C22   C  C1    0  -0.308  127.0907  148.4166  134.0595
 7OT  C23   C  C     0   0.122  128.3045  148.7985  134.5376
 7OT  C24   C  CH3   0  -0.762  129.5741  148.7161  133.7444
 7OT  C25   C  C1    0  -0.293  128.3750  149.3252  135.8834
 7OT  C26   C  C1    0  -0.254  129.4936  149.7631  136.4982
 7OT  C27   C  C1    0  -0.289  129.4891  150.3157  137.8315
 7OT  C28   C  C     0   0.099  130.5460  150.7860  138.5199
 7OT  C29   C  CH3   0  -0.729  131.9539  150.8110  138.0112
 7OT  C30   C  CH2   0  -0.482  130.3534  151.3248  139.9089
 7OT  C31   C  CH2   0  -0.491  130.8408  150.3625  141.0075
 7OT  C32   C  C1    0  -0.274  130.7540  151.0024  142.3604
 7OT  C33   C  C     0   0.088  129.7684  150.8743  143.2522
 7OT  C34   C  CH3   0  -0.722  128.5599  150.0080  143.0448
 7OT  C35   C  CH2   0  -0.444  129.7517  151.6164  144.5642
 7OT  C36   C  CH2   0  -0.510  130.9424  152.5244  144.8638
 7OT  C37   C  C1    0  -0.251  130.8122  153.1777  146.2056
 7OT  C38   C  C     0   0.083  130.5036  154.4508  146.4667
 7OT  C39   C  CH3   0  -0.719  130.2308  155.4949  145.4245
 7OT  C40   C  CH3   0  -0.703  130.3978  154.9466  147.8801
 7OT  HM11  H  HCH3  0   0.232  118.6436  148.2048  115.4211
 7OT  HM12  H  HCH3  0   0.206  119.6764  149.2935  116.3513
 7OT  HM13  H  HCH3  0   0.202  120.1932  148.7234  114.7573
 7OT  H21A  H  HCH3  0   0.229  123.5046  147.1701  115.5362
 7OT  H22A  H  HCH3  0   0.229  122.1831  146.3699  114.6849
 7OT  H14   H  HCH3  0   0.233  122.3137  148.1325  114.6793
 7OT  H21   H  HCH3  0   0.236  121.3562  148.6076  118.2842
 7OT  H32A  H  HCH3  0   0.234  123.0270  148.3736  117.7785
 7OT  H241  H  HCH3  0   0.233  121.9750  149.4212  116.8410
 7OT  H293  H  HCH2  0   0.240  121.5624  145.1455  116.7077
 7OT  H301  H  HCH2  0   0.240  122.9182  145.8837  117.5433
 7OT  H5    H  H     0   0.243  120.0120  145.8947  118.5760
 7OT  H6    H  H     0   0.230  122.7778  145.8271  119.8733
 7OT  H81   H  HCH3  0   0.253  119.1173  145.6800  122.1606
 7OT  H82   H  HCH3  0   0.243  119.1164  146.6260  120.6776
 7OT  H83   H  HCH3  0   0.243  119.1426  144.8768  120.5958
 7OT  H9    H  H     0   0.236  122.8747  145.7679  122.0951
 7OT  H10   H  H     0   0.252  120.3101  145.6899  123.8325
 7OT  H11   H  H     0   0.237  123.3148  145.8578  124.3804
 7OT  H131  H  HCH3  0   0.255  120.3804  145.8286  127.5395
 7OT  H132  H  HCH3  0   0.244  119.9248  146.6151  126.0347
 7OT  H133  H  HCH3  0   0.245  120.0536  144.8684  126.1050
 7OT  H1    H  H     0   0.239  123.9739  146.1153  126.4785
 7OT  H15   H  H     0   0.254  121.9442  146.2297  128.8141
 7OT  H16   H  H     0   0.239  124.9737  146.5576  128.5345
 7OT  H181  H  HCH3  0   0.256  122.9175  147.0580  132.2919
 7OT  H182  H  HCH3  0   0.245  122.0598  147.5149  130.8267
 7OT  H183  H  HCH3  0   0.246  122.3185  145.8216  131.1971
 7OT  H19   H  H     0   0.242  126.1279  147.1363  130.3342
 7OT  H20   H  H     0   0.248  124.7346  147.6532  133.0542
 7OT  H2    H  H     0   0.249  127.6020  147.8482  132.0253
 7OT  H22   H  H     0   0.240  126.2403  148.5085  134.7307
 7OT  H3    H  HCH3  0   0.245  130.0421  149.6982  133.6526
 7OT  H242  H  HCH3  0   0.246  130.2992  148.0682  134.2415
 7OT  H243  H  HCH3  0   0.257  129.4275  148.3281  132.7401
 7OT  H25   H  H     0   0.235  127.4345  149.3811  136.4265
 7OT  H26   H  H     0   0.251  130.4394  149.7108  135.9707
 7OT  H27   H  H     0   0.229  128.5171  150.3623  138.3174
 7OT  H291  H  HCH3  0   0.241  132.3392  151.8337  138.0198
 7OT  H292  H  HCH3  0   0.245  132.6132  150.2301  138.6606
 7OT  H4    H  HCH3  0   0.246  132.0667  150.4225  137.0017
 7OT  H7    H  HCH2  0   0.233  130.8899  152.2746  140.0091
 7OT  H302  H  HCH2  0   0.240  129.2970  151.5401  140.0860
 7OT  H311  H  HCH2  0   0.237  130.2549  149.4435  140.9532
 7OT  H312  H  HCH2  0   0.238  131.8788  150.0792  140.8143
 7OT  H32   H  H     0   0.231  131.5742  151.6755  142.5906
 7OT  H341  H  HCH3  0   0.235  127.6501  150.6135  143.0545
 7OT  H342  H  HCH3  0   0.240  128.5764  149.4556  142.1079
 7OT  H343  H  HCH3  0   0.234  128.4567  149.2836  143.8567
 7OT  H351  H  HCH2  0   0.230  128.8333  152.2140  144.6057
 7OT  H352  H  HCH2  0   0.228  129.6436  150.8838  145.3732
 7OT  H361  H  HCH2  0   0.230  131.8612  151.9299  144.8471
 7OT  H362  H  HCH2  0   0.232  131.0469  153.2687  144.0724
 7OT  H37   H  H     0   0.220  130.9677  152.5164  147.0554
 7OT  H391  H  HCH3  0   0.233  130.9137  156.3407  145.5378
 7OT  H392  H  HCH3  0   0.239  130.3198  155.1280  144.4042
 7OT  H393  H  HCH3  0   0.234  129.2217  155.8971  145.5452
 7OT  H401  H  HCH3  0   0.229  131.1044  155.7603  148.0632
 7OT  H402  H  HCH3  0   0.229  129.4023  155.3516  148.0803
 7OT  H403  H  HCH3  0   0.235  130.5943  154.1591  148.6072

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
 7OT  CM1  O1    single  1.404  0.020  1.404
 7OT  C2   C1    single  1.529  0.020  1.529
 7OT  O1   C1    single  1.423  0.020  1.423
 7OT  C3   C1    single  1.528  0.020  1.528
 7OT  C1   C4    single  1.539  0.020  1.539
 7OT  C4   C5    single  1.493  0.020  1.493
 7OT  C5   C6    double  1.339  0.020  1.339
 7OT  C6   C7    single  1.455  0.020  1.455
 7OT  C8   C7    single  1.498  0.020  1.498
 7OT  C7   C9    double  1.354  0.020  1.354
 7OT  C9   C10   single  1.438  0.020  1.438
 7OT  C10  C11   double  1.351  0.020  1.351
 7OT  C11  C12   single  1.444  0.020  1.444
 7OT  C12  C13   single  1.499  0.020  1.499
 7OT  C12  C14   double  1.359  0.020  1.359
 7OT  C14  C15   single  1.434  0.020  1.434
 7OT  C15  C16   double  1.354  0.020  1.354
 7OT  C16  C17   single  1.442  0.020  1.442
 7OT  C17  C19   double  1.360  0.020  1.360
 7OT  C17  C18   single  1.499  0.020  1.499
 7OT  C19  C20   single  1.431  0.020  1.431
 7OT  C20  C21   double  1.355  0.020  1.355
 7OT  C21  C22   single  1.432  0.020  1.432
 7OT  C24  C23   single  1.499  0.020  1.499
 7OT  C22  C23   double  1.359  0.020  1.359
 7OT  C23  C25   single  1.447  0.020  1.447
 7OT  C25  C26   double  1.349  0.020  1.349
 7OT  C26  C27   single  1.443  0.020  1.443
 7OT  C27  C28   double  1.346  0.020  1.346
 7OT  C29  C28   single  1.497  0.020  1.497
 7OT  C28  C30   single  1.502  0.020  1.502
 7OT  C30  C31   single  1.540  0.020  1.540
 7OT  C31  C32   single  1.499  0.020  1.499
 7OT  C34  C33   single  1.501  0.020  1.501
 7OT  C32  C33   double  1.335  0.020  1.335
 7OT  C33  C35   single  1.507  0.020  1.507
 7OT  C35  C36   single  1.527  0.020  1.527
 7OT  C36  C37   single  1.498  0.020  1.498
 7OT  C37  C38   double  1.336  0.020  1.336
 7OT  C39  C38   single  1.500  0.020  1.500
 7OT  C38  C40   single  1.502  0.020  1.502
 7OT  CM1  HM11  single  0.970  0.020  1.090
 7OT  CM1  HM12  single  0.970  0.020  1.090
 7OT  CM1  HM13  single  0.970  0.020  1.090
 7OT  C2   H21A  single  0.970  0.020  1.090
 7OT  C2   H22A  single  0.970  0.020  1.090
 7OT  C2   H14   single  0.970  0.020  1.090
 7OT  C3   H21   single  0.970  0.020  1.090
 7OT  C3   H32A  single  0.970  0.020  1.090
 7OT  C3   H241  single  0.970  0.020  1.090
 7OT  C4   H293  single  0.970  0.020  1.090
 7OT  C4   H301  single  0.970  0.020  1.090
 7OT  C5   H5    single  0.930  0.020  1.080
 7OT  C6   H6    single  0.930  0.020  1.080
 7OT  C8   H81   single  0.970  0.020  1.090
 7OT  C8   H82   single  0.970  0.020  1.090
 7OT  C8   H83   single  0.970  0.020  1.090
 7OT  C9   H9    single  0.930  0.020  1.080
 7OT  C10  H10   single  0.930  0.020  1.080
 7OT  C11  H11   single  0.930  0.020  1.080
 7OT  C13  H131  single  0.970  0.020  1.090
 7OT  C13  H132  single  0.970  0.020  1.090
 7OT  C13  H133  single  0.970  0.020  1.090
 7OT  C14  H1    single  0.930  0.020  1.080
 7OT  C15  H15   single  0.930  0.020  1.080
 7OT  C16  H16   single  0.930  0.020  1.080
 7OT  C18  H181  single  0.970  0.020  1.090
 7OT  C18  H182  single  0.970  0.020  1.090
 7OT  C18  H183  single  0.970  0.020  1.090
 7OT  C19  H19   single  0.930  0.020  1.080
 7OT  C20  H20   single  0.930  0.020  1.080
 7OT  C21  H2    single  0.930  0.020  1.080
 7OT  C22  H22   single  0.930  0.020  1.080
 7OT  C24  H3    single  0.970  0.020  1.090
 7OT  C24  H242  single  0.970  0.020  1.090
 7OT  C24  H243  single  0.970  0.020  1.090
 7OT  C25  H25   single  0.930  0.020  1.080
 7OT  C26  H26   single  0.930  0.020  1.080
 7OT  C27  H27   single  0.930  0.020  1.080
 7OT  C29  H291  single  0.970  0.020  1.090
 7OT  C29  H292  single  0.970  0.020  1.090
 7OT  C29  H4    single  0.970  0.020  1.090
 7OT  C30  H7    single  0.970  0.020  1.090
 7OT  C30  H302  single  0.970  0.020  1.090
 7OT  C31  H311  single  0.970  0.020  1.090
 7OT  C31  H312  single  0.970  0.020  1.090
 7OT  C32  H32   single  0.930  0.020  1.080
 7OT  C34  H341  single  0.970  0.020  1.090
 7OT  C34  H342  single  0.970  0.020  1.090
 7OT  C34  H343  single  0.970  0.020  1.090
 7OT  C35  H351  single  0.970  0.020  1.090
 7OT  C35  H352  single  0.970  0.020  1.090
 7OT  C36  H361  single  0.970  0.020  1.090
 7OT  C36  H362  single  0.970  0.020  1.090
 7OT  C37  H37   single  0.930  0.020  1.080
 7OT  C39  H391  single  0.970  0.020  1.090
 7OT  C39  H392  single  0.970  0.020  1.090
 7OT  C39  H393  single  0.970  0.020  1.090
 7OT  C40  H401  single  0.970  0.020  1.090
 7OT  C40  H402  single  0.970  0.020  1.090
 7OT  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
 7OT  HM13  CM1  HM12  107.85  3.000
 7OT  HM13  CM1  HM11  107.64  3.000
 7OT  HM12  CM1  HM11  107.80  3.000
 7OT  HM13  CM1  O1    113.27  3.000
 7OT  HM12  CM1  O1    112.93  3.000
 7OT  HM11  CM1  O1    107.09  3.000
 7OT  C1    O1   CM1   117.31  3.000
 7OT  C4    C1   C3    110.35  3.000
 7OT  C4    C1   C2    108.49  3.000
 7OT  C3    C1   C2    110.12  3.000
 7OT  C4    C1   O1    104.70  3.000
 7OT  C3    C1   O1    112.06  3.000
 7OT  C2    C1   O1    110.95  3.000
 7OT  H14   C2   H22A  108.13  3.000
 7OT  H14   C2   H21A  107.05  3.000
 7OT  H22A  C2   H21A  107.86  3.000
 7OT  H14   C2   C1    112.34  3.000
 7OT  H22A  C2   C1    111.02  3.000
 7OT  H21A  C2   C1    110.25  3.000
 7OT  H241  C3   H32A  107.16  3.000
 7OT  H241  C3   H21   108.32  3.000
 7OT  H32A  C3   H21   107.68  3.000
 7OT  H241  C3   C1    112.01  3.000
 7OT  H32A  C3   C1    109.89  3.000
 7OT  H21   C3   C1    111.60  3.000
 7OT  H301  C4   H293  106.61  3.000
 7OT  H301  C4   C5    109.89  3.000
 7OT  H293  C4   C5    109.57  3.000
 7OT  H301  C4   C1    108.41  3.000
 7OT  H293  C4   C1    107.73  3.000
 7OT  C5    C4   C1    114.32  3.000
 7OT  H5    C5   C6    119.95  3.000
 7OT  H5    C5   C4    116.64  3.000
 7OT  C6    C5   C4    123.41  3.000
 7OT  H6    C6   C7    115.56  3.000
 7OT  H6    C6   C5    118.11  3.000
 7OT  C7    C6   C5    126.32  3.000
 7OT  C9    C7   C8    123.99  3.000
 7OT  C9    C7   C6    117.82  3.000
 7OT  C8    C7   C6    118.18  3.000
 7OT  H83   C8   H82   106.61  3.000
 7OT  H83   C8   H81   107.68  3.000
 7OT  H82   C8   H81   107.67  3.000
 7OT  H83   C8   C7    110.80  3.000
 7OT  H82   C8   C7    110.83  3.000
 7OT  H81   C8   C7    112.98  3.000
 7OT  H9    C9   C10   115.08  3.000
 7OT  H9    C9   C7    117.00  3.000
 7OT  C10   C9   C7    127.89  3.000
 7OT  H10   C10  C11   119.66  3.000
 7OT  H10   C10  C9    118.72  3.000
 7OT  C11   C10  C9    121.60  3.000
 7OT  H11   C11  C12   115.86  3.000
 7OT  H11   C11  C10   117.68  3.000
 7OT  C12   C11  C10   126.42  3.000
 7OT  C14   C12  C13   123.89  3.000
 7OT  C14   C12  C11   117.53  3.000
 7OT  C13   C12  C11   118.56  3.000
 7OT  H133  C13  H132  106.75  3.000
 7OT  H133  C13  H131  107.49  3.000
 7OT  H132  C13  H131  107.57  3.000
 7OT  H133  C13  C12   110.90  3.000
 7OT  H132  C13  C12   111.03  3.000
 7OT  H131  C13  C12   112.82  3.000
 7OT  H1    C14  C15   115.14  3.000
 7OT  H1    C14  C12   116.90  3.000
 7OT  C15   C14  C12   127.91  3.000
 7OT  H15   C15  C16   119.59  3.000
 7OT  H15   C15  C14   118.79  3.000
 7OT  C16   C15  C14   121.58  3.000
 7OT  H16   C16  C17   115.88  3.000
 7OT  H16   C16  C15   117.71  3.000
 7OT  C17   C16  C15   126.37  3.000
 7OT  C19   C17  C18   123.89  3.000
 7OT  C18   C17  C16   118.53  3.000
 7OT  C19   C17  C16   117.55  3.000
 7OT  H183  C18  H182  106.74  3.000
 7OT  H183  C18  H181  107.47  3.000
 7OT  H182  C18  H181  107.61  3.000
 7OT  H183  C18  C17   110.84  3.000
 7OT  H182  C18  C17   110.93  3.000
 7OT  H181  C18  C17   112.98  3.000
 7OT  H19   C19  C20   115.26  3.000
 7OT  H19   C19  C17   116.92  3.000
 7OT  C20   C19  C17   127.79  3.000
 7OT  H20   C20  C21   118.45  3.000
 7OT  H20   C20  C19   119.21  3.000
 7OT  C21   C20  C19   122.32  3.000
 7OT  H2    C21  C22   118.74  3.000
 7OT  H2    C21  C20   117.77  3.000
 7OT  C22   C21  C20   123.47  3.000
 7OT  H22   C22  C23   117.23  3.000
 7OT  H22   C22  C21   115.68  3.000
 7OT  C23   C22  C21   127.07  3.000
 7OT  C25   C23  C24   118.08  3.000
 7OT  C25   C23  C22   118.23  3.000
 7OT  C24   C23  C22   123.69  3.000
 7OT  H243  C24  H242  107.36  3.000
 7OT  H243  C24  H3    107.53  3.000
 7OT  H242  C24  H3    106.70  3.000
 7OT  H243  C24  C23   113.23  3.000
 7OT  H242  C24  C23   110.73  3.000
 7OT  H3    C24  C23   110.98  3.000
 7OT  H25   C25  C26   118.21  3.000
 7OT  H25   C25  C23   116.17  3.000
 7OT  C26   C25  C23   125.61  3.000
 7OT  H26   C26  C27   118.08  3.000
 7OT  H26   C26  C25   119.06  3.000
 7OT  C27   C26  C25   122.86  3.000
 7OT  H27   C27  C28   117.27  3.000
 7OT  H27   C27  C26   115.59  3.000
 7OT  C28   C27  C26   127.14  3.000
 7OT  C30   C28  C29   115.39  3.000
 7OT  C30   C28  C27   119.83  3.000
 7OT  C29   C28  C27   124.78  3.000
 7OT  H4    C29  H292  107.41  3.000
 7OT  H4    C29  H291  107.76  3.000
 7OT  H292  C29  H291  106.27  3.000
 7OT  H4    C29  C28   114.01  3.000
 7OT  H292  C29  C28   110.89  3.000
 7OT  H291  C29  C28   110.15  3.000
 7OT  H302  C30  H7    106.73  3.000
 7OT  H302  C30  C31   108.28  3.000
 7OT  H7    C30  C31   108.76  3.000
 7OT  H302  C30  C28   110.15  3.000
 7OT  H7    C30  C28   109.43  3.000
 7OT  C31   C30  C28   113.26  3.000
 7OT  H312  C31  H311  106.42  3.000
 7OT  H312  C31  C32   108.97  3.000
 7OT  H311  C31  C32   111.92  3.000
 7OT  H312  C31  C30   109.66  3.000
 7OT  H311  C31  C30   108.72  3.000
 7OT  C32   C31  C30   111.03  3.000
 7OT  H32   C32  C33   118.39  3.000
 7OT  H32   C32  C31   114.35  3.000
 7OT  C33   C32  C31   127.19  3.000
 7OT  C35   C33  C34   113.29  3.000
 7OT  C35   C33  C32   122.83  3.000
 7OT  C34   C33  C32   123.87  3.000
 7OT  H343  C34  H342  107.74  3.000
 7OT  H343  C34  H341  106.39  3.000
 7OT  H342  C34  H341  107.56  3.000
 7OT  H343  C34  C33   110.84  3.000
 7OT  H342  C34  C33   113.56  3.000
 7OT  H341  C34  C33   110.44  3.000
 7OT  H352  C35  H351  104.69  3.000
 7OT  H352  C35  C36   109.22  3.000
 7OT  H351  C35  C36   108.76  3.000
 7OT  H352  C35  C33   108.31  3.000
 7OT  H351  C35  C33   108.09  3.000
 7OT  C36   C35  C33   117.06  3.000
 7OT  H362  C36  H361  106.20  3.000
 7OT  H362  C36  C37   111.13  3.000
 7OT  H361  C36  C37   108.87  3.000
 7OT  H362  C36  C35   109.75  3.000
 7OT  H361  C36  C35   109.19  3.000
 7OT  C37   C36  C35   111.54  3.000
 7OT  H37   C37  C38   117.37  3.000
 7OT  H37   C37  C36   114.97  3.000
 7OT  C38   C37  C36   127.65  3.000
 7OT  C40   C38  C39   114.28  3.000
 7OT  C40   C38  C37   121.00  3.000
 7OT  C39   C38  C37   124.72  3.000
 7OT  H393  C39  H392  107.65  3.000
 7OT  H393  C39  H391  106.29  3.000
 7OT  H392  C39  H391  107.89  3.000
 7OT  H393  C39  C38   110.32  3.000
 7OT  H392  C39  C38   113.70  3.000
 7OT  H391  C39  C38   110.67  3.000
 7OT  H403  C40  H402  108.04  3.000
 7OT  H403  C40  H401  108.04  3.000
 7OT  H402  C40  H401  106.39  3.000
 7OT  H403  C40  C38   112.13  3.000
 7OT  H402  C40  C38   111.03  3.000
 7OT  H401  C40  C38   110.97  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
 7OT  Var_01   C7    C6   C5   C4    178.98   0.0  2
 7OT  Var_02   C10   C9   C7   C6    177.38   0.0  2
 7OT  Var_03   C10   C9   C7   C8     -1.44   0.0  2
 7OT  Var_04   C12   C11  C10  C9    176.35   0.0  2
 7OT  Var_05   C15   C14  C12  C11   175.37   0.0  2
 7OT  Var_06   C15   C14  C12  C13    -2.59   0.0  2
 7OT  Var_07   C17   C16  C15  C14   175.41   0.0  2
 7OT  Var_08   C20   C19  C17  C16   175.71   0.0  2
 7OT  Var_09   C20   C19  C17  C18    -2.44   0.0  2
 7OT  Var_10   C22   C21  C20  C19   176.63   0.0  2
 7OT  Var_11   C24   C23  C22  C21    -2.30   0.0  2
 7OT  Var_12   C25   C23  C22  C21   177.13   0.0  2
 7OT  Var_13   C27   C26  C25  C23   178.07   0.0  2
 7OT  Var_14   C29   C28  C27  C26    -0.41   0.0  2
 7OT  Var_15   C30   C28  C27  C26  -179.84   0.0  2
 7OT  Var_16   C34   C33  C32  C31     1.62   0.0  2
 7OT  Var_17   C35   C33  C32  C31  -177.08   0.0  2
 7OT  Var_18   C39   C38  C37  C36    -0.43   0.0  2
 7OT  Var_19   C40   C38  C37  C36   179.30   0.0  2
 7OT  Var_20   C2    C1   O1   CM1   -70.07  30.0  3
 7OT  Var_21   C3    C1   O1   CM1    53.48  30.0  3
 7OT  Var_22   C4    C1   O1   CM1   173.10  30.0  3
 7OT  Var_23   C5    C4   C1   O1    -61.96  30.0  3
 7OT  Var_24   C6    C5   C4   C1   -116.90  30.0  3
 7OT  Var_25   C5    C4   C1   C2    179.52  30.0  3
 7OT  Var_26   C5    C4   C1   C3     58.80  30.0  3
 7OT  Var_27   C8    C7   C6   C5      1.55  30.0  2
 7OT  Var_28   C9    C7   C6   C5   -177.34  30.0  2
 7OT  Var_29   C11   C10  C9   C7   -175.47  30.0  2
 7OT  Var_30   C13   C12  C11  C10     3.45  30.0  2
 7OT  Var_31   C14   C12  C11  C10  -174.62  30.0  2
 7OT  Var_32   C16   C15  C14  C12  -175.23  30.0  2
 7OT  Var_33   C19   C17  C16  C15  -175.73  30.0  2
 7OT  Var_34   C18   C17  C16  C15     2.52  30.0  2
 7OT  Var_35   C21   C20  C19  C17  -177.68  30.0  2
 7OT  Var_36   C23   C22  C21  C20  -179.17  30.0  2
 7OT  Var_37   C26   C25  C23  C22  -179.07  30.0  2
 7OT  Var_38   C26   C25  C23  C24     0.40  30.0  2
 7OT  Var_39   C28   C27  C26  C25  -179.42  30.0  2
 7OT  Var_40   C31   C30  C28  C27   104.43  30.0  3
 7OT  Var_41   C32   C31  C30  C28   174.27  30.0  3
 7OT  Var_42   C31   C30  C28  C29   -75.04  30.0  3
 7OT  Var_43   C33   C32  C31  C30    96.63  30.0  3
 7OT  Var_44   C36   C35  C33  C32    -1.18  30.0  3
 7OT  Var_45   C37   C36  C35  C33  -178.87  30.0  3
 7OT  Var_46   C36   C35  C33  C34   179.99  30.0  3
 7OT  Var_47   C38   C37  C36  C35  -105.80  30.0  3
 7OT  Var_48   H6    C6   C5   C4     -0.03   0.0  2
 7OT  Var_49   H9    C9   C7   C6     -0.81   0.0  2
 7OT  Var_50   H5    C5   C6   C7     -0.87   0.0  2
 7OT  Var_51   H9    C9   C7   C8   -179.63   0.0  2
 7OT  Var_52   H11   C11  C10  C9     -1.30   0.0  2
 7OT  Var_53   H1    C14  C12  C11    -1.93   0.0  2
 7OT  Var_54   H10   C10  C11  C12    -1.92   0.0  2
 7OT  Var_55   H1    C14  C12  C13  -179.89   0.0  2
 7OT  Var_56   H16   C16  C15  C14    -2.16   0.0  2
 7OT  Var_57   H19   C19  C17  C16    -2.23   0.0  2
 7OT  Var_58   H15   C15  C16  C17    -2.24   0.0  2
 7OT  Var_59   H19   C19  C17  C18   179.62   0.0  2
 7OT  Var_60   H2    C21  C20  C19    -1.95   0.0  2
 7OT  Var_61   H20   C20  C21  C22    -1.64   0.0  2
 7OT  Var_62   H26   C26  C25  C23    -1.25   0.0  2
 7OT  Var_63   H22   C22  C23  C24   179.15   0.0  2
 7OT  Var_64   H22   C22  C23  C25    -1.41   0.0  2
 7OT  Var_65   H25   C25  C26  C27    -0.87   0.0  2
 7OT  Var_66   H27   C27  C28  C29  -179.62   0.0  2
 7OT  Var_67   H27   C27  C28  C30     0.96   0.0  2
 7OT  Var_68   H32   C32  C33  C34   178.32   0.0  2
 7OT  Var_69   H32   C32  C33  C35    -0.39   0.0  2
 7OT  Var_70   H37   C37  C38  C39  -178.84   0.0  2
 7OT  Var_71   H37   C37  C38  C40     0.90   0.0  2
 7OT  Var_72   H21A  C2   C1   O1   -175.76  30.0  3
 7OT  Var_73   H22A  C2   C1   O1    -56.29  30.0  3
 7OT  Var_74   H14   C2   C1   O1     64.93  30.0  3
 7OT  Var_75   H21   C3   C1   O1     50.23  30.0  3
 7OT  Var_76   H32A  C3   C1   O1    169.61  30.0  3
 7OT  Var_77   H241  C3   C1   O1    -71.41  30.0  3
 7OT  Var_78   H293  C4   C1   O1     60.08  30.0  3
 7OT  Var_79   H301  C4   C1   O1    175.09  30.0  3
 7OT  Var_80   HM11  CM1  O1   C1    173.83  30.0  3
 7OT  Var_81   HM12  CM1  O1   C1    -67.66  30.0  3
 7OT  Var_82   HM13  CM1  O1   C1     55.31  30.0  3
 7OT  Var_83   H5    C5   C4   C1     62.95  30.0  3
 7OT  Var_84   H21   C3   C1   C2    174.24  30.0  3
 7OT  Var_85   H32A  C3   C1   C2    -66.39  30.0  3
 7OT  Var_86   H241  C3   C1   C2     52.60  30.0  3
 7OT  Var_87   H293  C4   C1   C2    -58.44  30.0  3
 7OT  Var_88   H301  C4   C1   C2     56.57  30.0  3
 7OT  Var_89   H21A  C2   C1   C3     59.59  30.0  3
 7OT  Var_90   H22A  C2   C1   C3    179.06  30.0  3
 7OT  Var_91   H14   C2   C1   C3    -59.72  30.0  3
 7OT  Var_92   H293  C4   C1   C3   -179.16  30.0  3
 7OT  Var_93   H301  C4   C1   C3    -64.15  30.0  3
 7OT  Var_94   H21A  C2   C1   C4    -61.27  30.0  3
 7OT  Var_95   H22A  C2   C1   C4     58.20  30.0  3
 7OT  Var_96   H14   C2   C1   C4    179.42  30.0  3
 7OT  Var_97   H21   C3   C1   C4    -66.02  30.0  3
 7OT  Var_98   H32A  C3   C1   C4     53.35  30.0  3
 7OT  Var_99   H241  C3   C1   C4    172.34  30.0  3
 7OT  Var_100  H293  C4   C5   C6    122.08  30.0  1
 7OT  Var_101  H301  C4   C5   C6      5.25  30.0  1
 7OT  Var_102  H81   C8   C7   C6    179.83  30.0  3
 7OT  Var_103  H82   C8   C7   C6    -59.24  30.0  3
 7OT  Var_104  H83   C8   C7   C6     58.90  30.0  3
 7OT  Var_105  H10   C10  C9   C7      2.81  30.0  2
 7OT  Var_106  H6    C6   C7   C8   -179.43  30.0  2
 7OT  Var_107  H6    C6   C7   C9      1.68  30.0  2
 7OT  Var_108  H81   C8   C7   C9     -1.36  30.0  3
 7OT  Var_109  H82   C8   C7   C9    119.57  30.0  3
 7OT  Var_110  H83   C8   C7   C9   -122.28  30.0  3
 7OT  Var_111  H9    C9   C10  C11     2.74  30.0  2
 7OT  Var_112  H131  C13  C12  C11   178.18  30.0  3
 7OT  Var_113  H132  C13  C12  C11   -60.98  30.0  3
 7OT  Var_114  H133  C13  C12  C11    57.53  30.0  3
 7OT  Var_115  H15   C15  C14  C12     2.43  30.0  2
 7OT  Var_116  H11   C11  C12  C13  -178.86  30.0  1
 7OT  Var_117  H11   C11  C12  C14     3.07  30.0  1
 7OT  Var_118  H131  C13  C12  C14    -3.88  30.0  3
 7OT  Var_119  H132  C13  C12  C14   116.96  30.0  3
 7OT  Var_120  H133  C13  C12  C14  -124.53  30.0  3
 7OT  Var_121  H1    C14  C15  C16     2.11  30.0  2
 7OT  Var_122  H181  C18  C17  C16  -179.60  30.0  3
 7OT  Var_123  H182  C18  C17  C16   -58.68  30.0  3
 7OT  Var_124  H183  C18  C17  C16    59.72  30.0  3
 7OT  Var_125  H20   C20  C19  C17     0.57  30.0  2
 7OT  Var_126  H16   C16  C17  C18  -179.88  30.0  2
 7OT  Var_127  H16   C16  C17  C19     1.87  30.0  2
 7OT  Var_128  H181  C18  C17  C19    -1.46  30.0  3
 7OT  Var_129  H182  C18  C17  C19   119.46  30.0  3
 7OT  Var_130  H183  C18  C17  C19  -122.15  30.0  3
 7OT  Var_131  H22   C22  C21  C20    -0.60  30.0  2
 7OT  Var_132  H19   C19  C20  C21     0.29  30.0  2
 7OT  Var_133  H3    C24  C23  C22   121.61  30.0  3
 7OT  Var_134  H242  C24  C23  C22  -120.08  30.0  3
 7OT  Var_135  H243  C24  C23  C22     0.57  30.0  3
 7OT  Var_136  H25   C25  C23  C22    -0.11  30.0  2
 7OT  Var_137  H2    C21  C22  C23    -0.61  30.0  2
 7OT  Var_138  H25   C25  C23  C24   179.36  30.0  2
 7OT  Var_139  H3    C24  C23  C25   -57.82  30.0  3
 7OT  Var_140  H242  C24  C23  C25    60.49  30.0  3
 7OT  Var_141  H243  C24  C23  C25  -178.86  30.0  3
 7OT  Var_142  H27   C27  C26  C25    -0.20  30.0  2
 7OT  Var_143  H291  C29  C28  C27   122.23  30.0  3
 7OT  Var_144  H292  C29  C28  C27  -120.42  30.0  3
 7OT  Var_145  H4    C29  C28  C27     0.96  30.0  3
 7OT  Var_146  H7    C30  C28  C27  -134.04  30.0  3
 7OT  Var_147  H302  C30  C28  C27   -17.00  30.0  3
 7OT  Var_148  H26   C26  C27  C28    -0.08  30.0  1
 7OT  Var_149  H311  C31  C30  C28   -62.19  30.0  3
 7OT  Var_150  H312  C31  C30  C28    53.79  30.0  3
 7OT  Var_151  H7    C30  C28  C29    46.49  30.0  3
 7OT  Var_152  H302  C30  C28  C29   163.53  30.0  3
 7OT  Var_153  H291  C29  C28  C30   -58.32  30.0  3
 7OT  Var_154  H292  C29  C28  C30    59.03  30.0  3
 7OT  Var_155  H4    C29  C28  C30  -179.60  30.0  3
 7OT  Var_156  H32   C32  C31  C30   -80.18  30.0  3
 7OT  Var_157  H7    C30  C31  C32    52.36  30.0  1
 7OT  Var_158  H302  C30  C31  C32   -63.26  30.0  1
 7OT  Var_159  H341  C34  C33  C32  -118.61  30.0  3
 7OT  Var_160  H342  C34  C33  C32     2.29  30.0  3
 7OT  Var_161  H343  C34  C33  C32   123.74  30.0  3
 7OT  Var_162  H351  C35  C33  C32   121.97  30.0  3
 7OT  Var_163  H352  C35  C33  C32  -125.13  30.0  3
 7OT  Var_164  H311  C31  C32  C33   -25.07  30.0  2
 7OT  Var_165  H312  C31  C32  C33  -142.48  30.0  2
 7OT  Var_166  H361  C36  C35  C33   -58.50  30.0  3
 7OT  Var_167  H362  C36  C35  C33    57.52  30.0  3
 7OT  Var_168  H351  C35  C33  C34   -56.86  30.0  3
 7OT  Var_169  H352  C35  C33  C34    56.04  30.0  3
 7OT  Var_170  H341  C34  C33  C35    60.20  30.0  3
 7OT  Var_171  H342  C34  C33  C35  -178.89  30.0  3
 7OT  Var_172  H343  C34  C33  C35   -57.45  30.0  3
 7OT  Var_173  H37   C37  C36  C35    72.63  30.0  3
 7OT  Var_174  H351  C35  C36  C37    58.32  30.0  1
 7OT  Var_175  H352  C35  C36  C37   -55.39  30.0  1
 7OT  Var_176  H391  C39  C38  C37  -122.44  30.0  3
 7OT  Var_177  H392  C39  C38  C37    -0.83  30.0  3
 7OT  Var_178  H393  C39  C38  C37   120.21  30.0  3
 7OT  Var_179  H401  C40  C38  C37   120.69  30.0  3
 7OT  Var_180  H402  C40  C38  C37  -121.20  30.0  3
 7OT  Var_181  H403  C40  C38  C37    -0.23  30.0  3
 7OT  Var_182  H361  C36  C37  C38   133.64  30.0  1
 7OT  Var_183  H362  C36  C37  C38    17.01  30.0  1
 7OT  Var_184  H401  C40  C38  C39   -59.55  30.0  3
 7OT  Var_185  H402  C40  C38  C39    58.57  30.0  3
 7OT  Var_186  H403  C40  C38  C39   179.54  30.0  3
 7OT  Var_187  H391  C39  C38  C40    57.81  30.0  3
 7OT  Var_188  H392  C39  C38  C40   179.42  30.0  3
 7OT  Var_189  H393  C39  C38  C40   -59.54  30.0  3
 7OT  Var_190  H6    C6   C5   H5   -179.87   0.0  2
 7OT  Var_191  H11   C11  C10  H10  -179.57   0.0  2
 7OT  Var_192  H16   C16  C15  H15  -179.80   0.0  2
 7OT  Var_193  H2    C21  C20  H20   179.79   0.0  2
 7OT  Var_194  H26   C26  C25  H25   179.81   0.0  2

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
 7OT  plan-1   C23  0.020
 7OT  plan-1   C25  0.020
 7OT  plan-1   C26  0.020
 7OT  plan-1   C27  0.020
 7OT  plan-1   H25  0.020
 7OT  plan-1   H26  0.020
 7OT  plan-2   C26  0.020
 7OT  plan-2   C27  0.020
 7OT  plan-2   C28  0.020
 7OT  plan-2   C29  0.020
 7OT  plan-2   C30  0.020
 7OT  plan-2   H27  0.020
 7OT  plan-3   C31  0.020
 7OT  plan-3   C32  0.020
 7OT  plan-3   C33  0.020
 7OT  plan-3   C34  0.020
 7OT  plan-3   C35  0.020
 7OT  plan-3   H32  0.020
 7OT  plan-4   C36  0.020
 7OT  plan-4   C37  0.020
 7OT  plan-4   C38  0.020
 7OT  plan-4   C39  0.020
 7OT  plan-4   C40  0.020
 7OT  plan-4   H37  0.020
 7OT  plan-5   C4   0.020
 7OT  plan-5   C5   0.020
 7OT  plan-5   C6   0.020
 7OT  plan-5   C7   0.020
 7OT  plan-5   H5   0.020
 7OT  plan-5   H6   0.020
 7OT  plan-6   C6   0.020
 7OT  plan-6   C7   0.020
 7OT  plan-6   C8   0.020
 7OT  plan-6   C9   0.020
 7OT  plan-6   C10  0.020
 7OT  plan-6   H9   0.020
 7OT  plan-7   C9   0.020
 7OT  plan-7   C10  0.020
 7OT  plan-7   C11  0.020
 7OT  plan-7   C12  0.020
 7OT  plan-7   H10  0.020
 7OT  plan-7   H11  0.020
 7OT  plan-8   C11  0.020
 7OT  plan-8   C12  0.020
 7OT  plan-8   C13  0.020
 7OT  plan-8   C14  0.020
 7OT  plan-8   C15  0.020
 7OT  plan-8   H1   0.020
 7OT  plan-9   C14  0.020
 7OT  plan-9   C15  0.020
 7OT  plan-9   C16  0.020
 7OT  plan-9   C17  0.020
 7OT  plan-9   H15  0.020
 7OT  plan-9   H16  0.020
 7OT  plan-10  C16  0.020
 7OT  plan-10  C17  0.020
 7OT  plan-10  C18  0.020
 7OT  plan-10  C19  0.020
 7OT  plan-10  C20  0.020
 7OT  plan-10  H19  0.020
 7OT  plan-11  C19  0.020
 7OT  plan-11  C20  0.020
 7OT  plan-11  C21  0.020
 7OT  plan-11  C22  0.020
 7OT  plan-11  H20  0.020
 7OT  plan-11  H2   0.020
 7OT  plan-12  C21  0.020
 7OT  plan-12  C22  0.020
 7OT  plan-12  C23  0.020
 7OT  plan-12  C24  0.020
 7OT  plan-12  C25  0.020
 7OT  plan-12  H22  0.020

