# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:42:10 2020
#   Inital geometry file: a 244 line input string
#   Ligand name: beta,beta-caroten-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(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
 ECH  ECH  'beta,beta-caroten-4-one  '  ligand  95  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ECH
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
 ECH  C1    C  CT    0  -0.156   12.7826   0.9618   0.7060
 ECH  C2    C  CH2   0  -0.411   13.7571   0.1812   1.5946
 ECH  C3    C  CH2   0  -0.448   14.3917  -0.9885   0.8685
 ECH  C4    C  CH2   0  -0.467   13.3144  -1.9653   0.4305
 ECH  C5    C  C     0   0.006   12.0954  -1.3111  -0.1660
 ECH  C6    C  C     0   0.128   11.8391   0.0034  -0.0258
 ECH  C7    C  C1    0  -0.313   10.6421   0.6489  -0.5803
 ECH  C8    C  C1    0  -0.261    9.3803   0.2259  -0.4020
 ECH  C9    C  C     0   0.119    8.1820   0.8845  -0.8930
 ECH  C10   C  C1    0  -0.305    6.9844   0.3271  -0.5848
 ECH  C11   C  C1    0  -0.253    5.6767   0.8118  -0.9289
 ECH  C12   C  C1    0  -0.289    4.5474   0.1705  -0.5513
 ECH  C13   C  C     0   0.122    3.1961   0.6011  -0.8234
 ECH  C14   C  C1    0  -0.307    2.1775  -0.1841  -0.3802
 ECH  C15   C  C1    0  -0.252    0.7731   0.0553  -0.5160
 ECH  C16   C  C1    0  -0.256   -0.1688  -0.8005  -0.0487
 ECH  C17   C  C1    0  -0.300   -1.5718  -0.5402  -0.1583
 ECH  C18   C  C     0   0.117   -2.5953  -1.3146   0.2925
 ECH  C19   C  C1    0  -0.280   -3.9393  -0.8231   0.1065
 ECH  C20   C  C1    0  -0.262   -5.0757  -1.4346   0.5130
 ECH  C21   C  C1    0  -0.291   -6.3657  -0.8399   0.3070
 ECH  C22   C  C     0   0.114   -7.5763  -1.3329   0.6709
 ECH  C23   C  C1    0  -0.234   -8.7376  -0.5141   0.3853
 ECH  C24   C  C1    0  -0.332  -10.0155  -0.8314   0.6583
 ECH  C25   C  C     0   0.176  -11.1489   0.0287   0.3150
 ECH  C26   C  C     0  -0.116  -11.1442   1.3582   0.5953
 ECH  C27   C  C     0   0.386  -12.1744   2.2532   0.0342
 ECH  O27   O  O     0  -0.427  -12.1429   3.4535   0.2487
 ECH  C28   C  CH2   0  -0.573  -13.2207   1.6487  -0.8580
 ECH  C29   C  CH2   0  -0.430  -13.5388   0.2332  -0.4243
 ECH  C30   C  CT    0  -0.169  -12.2988  -0.6611  -0.4124
 ECH  C31   C  CH3   0  -0.646   13.5592   1.8014  -0.3179
 ECH  C32   C  CH3   0  -0.640   11.9833   1.9058   1.6125
 ECH  C33   C  CH3   0  -0.730   11.2133  -2.2737  -0.9095
 ECH  C34   C  CH3   0  -0.759    8.3373   2.1385  -1.6982
 ECH  C35   C  CH3   0  -0.763    2.9943   1.8812  -1.5767
 ECH  C36   C  CH3   0  -0.761   -2.4050  -2.6291   0.9870
 ECH  C37   C  CH3   0  -0.762   -7.7785  -2.6494   1.3557
 ECH  C38   C  CH3   0  -0.728  -10.1128   2.0464   1.4443
 ECH  C39   C  CH3   0  -0.636  -11.8462  -0.9735  -1.8464
 ECH  C40   C  CH3   0  -0.661  -12.6865  -1.9749   0.2783
 ECH  H2    H  HCH2  0   0.224   14.5210   0.8653   1.9760
 ECH  H2A   H  HCH2  0   0.219   13.2140  -0.1937   2.4697
 ECH  H3    H  HCH2  0   0.220   14.9459  -0.6337  -0.0048
 ECH  H3A   H  HCH2  0   0.232   15.1166  -1.4941   1.5099
 ECH  H4    H  HCH2  0   0.232   13.7249  -2.6802  -0.2889
 ECH  H4A   H  HCH2  0   0.232   12.9937  -2.5730   1.2865
 ECH  H7    H  H     0   0.249   10.8111   1.5817  -1.1125
 ECH  H8    H  H     0   0.239    9.2143  -0.6729   0.1850
 ECH  H10   H  H     0   0.238    7.0021  -0.5884   0.0017
 ECH  H11   H  H     0   0.250    5.5995   1.7271  -1.5046
 ECH  H12   H  H     0   0.239    4.6484  -0.7495   0.0193
 ECH  H14   H  H     0   0.243    2.4493  -1.0979   0.1426
 ECH  H15   H  H     0   0.253    0.4396   0.9659  -1.0036
 ECH  H16   H  H     0   0.252    0.1619  -1.7135   0.4359
 ECH  H17   H  H     0   0.245   -1.8379   0.3940  -0.6469
 ECH  H19   H  H     0   0.243   -4.0301   0.1349  -0.3997
 ECH  H20   H  H     0   0.258   -5.0177  -2.3911   1.0196
 ECH  H21   H  H     0   0.244   -6.3574   0.1269  -0.1907
 ECH  H23   H  H     0   0.249   -8.5319   0.4331  -0.1052
 ECH  H24   H  H     0   0.262  -10.2394  -1.8006   1.0889
 ECH  H28   H  HCH2  0   0.266  -14.1079   2.2838  -0.8525
 ECH  H28A  H  HCH2  0   0.265  -12.8361   1.6611  -1.8842
 ECH  H29   H  HCH2  0   0.238  -13.9723   0.2562   0.5808
 ECH  H29A  H  HCH2  0   0.243  -14.2949  -0.2065  -1.0789
 ECH  H31   H  HCH3  0   0.225   14.2197   2.5088   0.1903
 ECH  H31A  H  HCH3  0   0.230   14.1709   1.1779  -0.9705
 ECH  H31B  H  HCH3  0   0.230   12.8889   2.3821  -0.9537
 ECH  H32   H  HCH3  0   0.225   11.3530   1.3474   2.3076
 ECH  H32A  H  HCH3  0   0.225   12.6664   2.5219   2.2012
 ECH  H32B  H  HCH3  0   0.227   11.3362   2.5808   1.0503
 ECH  H33   H  HCH3  0   0.233   11.8218  -2.9522  -1.5115
 ECH  H33A  H  HCH3  0   0.237   10.6457  -2.9017  -0.2169
 ECH  H33B  H  HCH3  0   0.245   10.4974  -1.7866  -1.5674
 ECH  H34   H  HCH3  0   0.247    8.9013   1.9450  -2.6133
 ECH  H34A  H  HCH3  0   0.253    7.3861   2.5782  -1.9872
 ECH  H34B  H  HCH3  0   0.245    8.8924   2.8959  -1.1409
 ECH  H35   H  HCH3  0   0.250    3.3935   1.8000  -2.5900
 ECH  H35A  H  HCH3  0   0.258    1.9490   2.1658  -1.6591
 ECH  H35B  H  HCH3  0   0.247    3.5221   2.7063  -1.0951
 ECH  H36   H  HCH3  0   0.249   -2.7687  -2.5814   2.0156
 ECH  H36A  H  HCH3  0   0.248   -2.9700  -3.4194   0.4895
 ECH  H36B  H  HCH3  0   0.257   -1.3653  -2.9433   1.0214
 ECH  H37   H  HCH3  0   0.248   -8.2500  -2.5144   2.3316
 ECH  H37A  H  HCH3  0   0.246   -8.4403  -3.2936   0.7727
 ECH  H37B  H  HCH3  0   0.259   -6.8485  -3.1903   1.5111
 ECH  H38   H  HCH3  0   0.239   -9.4127   2.6343   0.8473
 ECH  H38A  H  HCH3  0   0.243  -10.5951   2.7405   2.1330
 ECH  H38B  H  HCH3  0   0.244   -9.5315   1.3410   2.0314
 ECH  H39   H  HCH3  0   0.237  -10.9805  -1.6370  -1.8492
 ECH  H39A  H  HCH3  0   0.232  -12.6496  -1.4679  -2.3960
 ECH  H39B  H  HCH3  0   0.234  -11.5693  -0.0716  -2.3940
 ECH  H40   H  HCH3  0   0.236  -12.8991  -1.8258   1.3385
 ECH  H40A  H  HCH3  0   0.241  -13.5906  -2.3693  -0.1893
 ECH  H40B  H  HCH3  0   0.234  -11.9193  -2.7432   0.1879

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
 ECH  C2   C1    single  1.532  0.020  1.532
 ECH  C1   C32   single  1.534  0.020  1.534
 ECH  C1   C6    single  1.531  0.020  1.531
 ECH  C1   C31   single  1.535  0.020  1.535
 ECH  C3   C2    single  1.516  0.020  1.516
 ECH  C2   H2    single  0.970  0.020  1.090
 ECH  C2   H2A   single  0.970  0.020  1.090
 ECH  C3   C4    single  1.519  0.020  1.519
 ECH  C3   H3    single  0.970  0.020  1.090
 ECH  C3   H3A   single  0.970  0.020  1.090
 ECH  C4   C5    single  1.507  0.020  1.507
 ECH  C4   H4    single  0.970  0.020  1.090
 ECH  C4   H4A   single  0.970  0.020  1.090
 ECH  C5   C33   single  1.503  0.020  1.503
 ECH  C5   C6    double  1.347  0.020  1.347
 ECH  C6   C7    single  1.469  0.020  1.469
 ECH  C7   C8    double  1.343  0.020  1.343
 ECH  C7   H7    single  0.930  0.020  1.080
 ECH  C8   C9    single  1.453  0.020  1.453
 ECH  C8   H8    single  0.930  0.020  1.080
 ECH  C9   C10   double  1.356  0.020  1.356
 ECH  C9   C34   single  1.498  0.020  1.498
 ECH  C10  C11   single  1.436  0.020  1.436
 ECH  C10  H10   single  0.930  0.020  1.080
 ECH  C11  C12   double  1.352  0.020  1.352
 ECH  C11  H11   single  0.930  0.020  1.080
 ECH  C12  C13   single  1.444  0.020  1.444
 ECH  C12  H12   single  0.930  0.020  1.080
 ECH  C13  C14   double  1.360  0.020  1.360
 ECH  C13  C35   single  1.499  0.020  1.499
 ECH  C14  C15   single  1.431  0.020  1.431
 ECH  C14  H14   single  0.930  0.020  1.080
 ECH  C15  C16   double  1.356  0.020  1.356
 ECH  C15  H15   single  0.930  0.020  1.080
 ECH  C16  C17   single  1.431  0.020  1.431
 ECH  C16  H16   single  0.930  0.020  1.080
 ECH  C17  C18   double  1.360  0.020  1.360
 ECH  C17  H17   single  0.930  0.020  1.080
 ECH  C36  C18   single  1.499  0.020  1.499
 ECH  C18  C19   single  1.443  0.020  1.443
 ECH  C19  C20   double  1.353  0.020  1.353
 ECH  C19  H19   single  0.930  0.020  1.080
 ECH  C20  C21   single  1.435  0.020  1.435
 ECH  C20  H20   single  0.930  0.020  1.080
 ECH  C21  C22   double  1.357  0.020  1.357
 ECH  C21  H21   single  0.930  0.020  1.080
 ECH  C37  C22   single  1.498  0.020  1.498
 ECH  C22  C23   single  1.449  0.020  1.449
 ECH  C23  C24   double  1.345  0.020  1.345
 ECH  C23  H23   single  0.930  0.020  1.080
 ECH  C24  C25   single  1.464  0.020  1.464
 ECH  C24  H24   single  0.930  0.020  1.080
 ECH  C30  C25   single  1.526  0.020  1.526
 ECH  C25  C26   double  1.359  0.020  1.359
 ECH  C26  C38   single  1.503  0.020  1.503
 ECH  C26  C27   single  1.475  0.020  1.475
 ECH  C28  C27   single  1.502  0.020  1.502
 ECH  C27  O27   double  1.220  0.020  1.220
 ECH  C29  C28   single  1.514  0.020  1.514
 ECH  C28  H28   single  0.970  0.020  1.090
 ECH  C28  H28A  single  0.970  0.020  1.090
 ECH  C30  C29   single  1.529  0.020  1.529
 ECH  C29  H29   single  0.970  0.020  1.090
 ECH  C29  H29A  single  0.970  0.020  1.090
 ECH  C39  C30   single  1.536  0.020  1.536
 ECH  C40  C30   single  1.534  0.020  1.534
 ECH  C31  H31   single  0.970  0.020  1.090
 ECH  C31  H31A  single  0.970  0.020  1.090
 ECH  C31  H31B  single  0.970  0.020  1.090
 ECH  C32  H32   single  0.970  0.020  1.090
 ECH  C32  H32A  single  0.970  0.020  1.090
 ECH  C32  H32B  single  0.970  0.020  1.090
 ECH  C33  H33   single  0.970  0.020  1.090
 ECH  C33  H33A  single  0.970  0.020  1.090
 ECH  C33  H33B  single  0.970  0.020  1.090
 ECH  C34  H34   single  0.970  0.020  1.090
 ECH  C34  H34A  single  0.970  0.020  1.090
 ECH  C34  H34B  single  0.970  0.020  1.090
 ECH  C35  H35   single  0.970  0.020  1.090
 ECH  C35  H35A  single  0.970  0.020  1.090
 ECH  C35  H35B  single  0.970  0.020  1.090
 ECH  C36  H36   single  0.970  0.020  1.090
 ECH  C36  H36A  single  0.970  0.020  1.090
 ECH  C36  H36B  single  0.970  0.020  1.090
 ECH  C37  H37   single  0.970  0.020  1.090
 ECH  C37  H37A  single  0.970  0.020  1.090
 ECH  C37  H37B  single  0.970  0.020  1.090
 ECH  C38  H38   single  0.970  0.020  1.090
 ECH  C38  H38A  single  0.970  0.020  1.090
 ECH  C38  H38B  single  0.970  0.020  1.090
 ECH  C39  H39   single  0.970  0.020  1.090
 ECH  C39  H39A  single  0.970  0.020  1.090
 ECH  C39  H39B  single  0.970  0.020  1.090
 ECH  C40  H40   single  0.970  0.020  1.090
 ECH  C40  H40A  single  0.970  0.020  1.090
 ECH  C40  H40B  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
 ECH  C32   C1   C31   108.74  3.000
 ECH  C31   C1   C6    109.59  3.000
 ECH  C32   C1   C6    110.28  3.000
 ECH  C31   C1   C2    110.10  3.000
 ECH  C6    C1   C2    110.49  3.000
 ECH  C32   C1   C2    107.59  3.000
 ECH  H2A   C2   H2    106.35  3.000
 ECH  H2A   C2   C3    109.03  3.000
 ECH  H2    C2   C3    110.92  3.000
 ECH  H2A   C2   C1    108.79  3.000
 ECH  H2    C2   C1    109.12  3.000
 ECH  C3    C2   C1    112.43  3.000
 ECH  H3A   C3   H3    106.43  3.000
 ECH  H3A   C3   C4    110.03  3.000
 ECH  H3    C3   C4    109.74  3.000
 ECH  H3A   C3   C2    110.72  3.000
 ECH  H3    C3   C2    110.15  3.000
 ECH  C4    C3   C2    109.72  3.000
 ECH  H4A   C4   H4    105.11  3.000
 ECH  H4A   C4   C5    108.23  3.000
 ECH  H4    C4   C5    109.09  3.000
 ECH  H4A   C4   C3    109.77  3.000
 ECH  H4    C4   C3    110.11  3.000
 ECH  C5    C4   C3    114.13  3.000
 ECH  C33   C5   C6    124.42  3.000
 ECH  C6    C5   C4    122.46  3.000
 ECH  C33   C5   C4    113.12  3.000
 ECH  C7    C6   C5    123.02  3.000
 ECH  C7    C6   C1    114.05  3.000
 ECH  C5    C6   C1    122.92  3.000
 ECH  H7    C7   C8    118.78  3.000
 ECH  H7    C7   C6    115.80  3.000
 ECH  C8    C7   C6    125.26  3.000
 ECH  H8    C8   C9    115.57  3.000
 ECH  H8    C8   C7    118.43  3.000
 ECH  C9    C8   C7    125.98  3.000
 ECH  C34   C9   C10   123.88  3.000
 ECH  C34   C9   C8    118.39  3.000
 ECH  C10   C9   C8    117.73  3.000
 ECH  H10   C10  C11   115.35  3.000
 ECH  H10   C10  C9    117.01  3.000
 ECH  C11   C10  C9    127.64  3.000
 ECH  H11   C11  C12   119.28  3.000
 ECH  H11   C11  C10   118.48  3.000
 ECH  C12   C11  C10   122.23  3.000
 ECH  H12   C12  C13   115.99  3.000
 ECH  H12   C12  C11   118.04  3.000
 ECH  C13   C12  C11   125.97  3.000
 ECH  C35   C13  C14   123.77  3.000
 ECH  C35   C13  C12   118.38  3.000
 ECH  C14   C13  C12   117.85  3.000
 ECH  H14   C14  C15   115.57  3.000
 ECH  H14   C14  C13   117.04  3.000
 ECH  C15   C14  C13   127.40  3.000
 ECH  H15   C15  C16   118.09  3.000
 ECH  H15   C15  C14   118.98  3.000
 ECH  C16   C15  C14   122.92  3.000
 ECH  H16   C16  C17   119.08  3.000
 ECH  H16   C16  C15   118.24  3.000
 ECH  C17   C16  C15   122.68  3.000
 ECH  H17   C17  C18   116.99  3.000
 ECH  H17   C17  C16   115.50  3.000
 ECH  C18   C17  C16   127.49  3.000
 ECH  C36   C18  C19   118.47  3.000
 ECH  C19   C18  C17   117.66  3.000
 ECH  C36   C18  C17   123.87  3.000
 ECH  H19   C19  C20   117.90  3.000
 ECH  H19   C19  C18   115.97  3.000
 ECH  C20   C19  C18   126.13  3.000
 ECH  H20   C20  C21   118.73  3.000
 ECH  H20   C20  C19   119.63  3.000
 ECH  C21   C20  C19   121.63  3.000
 ECH  H21   C21  C22   116.91  3.000
 ECH  H21   C21  C20   115.29  3.000
 ECH  C22   C21  C20   127.80  3.000
 ECH  C37   C22  C23   118.59  3.000
 ECH  C23   C22  C21   117.18  3.000
 ECH  C37   C22  C21   124.23  3.000
 ECH  H23   C23  C24   118.51  3.000
 ECH  H23   C23  C22   115.46  3.000
 ECH  C24   C23  C22   126.03  3.000
 ECH  H24   C24  C25   117.30  3.000
 ECH  H24   C24  C23   119.21  3.000
 ECH  C25   C24  C23   123.34  3.000
 ECH  C30   C25  C26   122.91  3.000
 ECH  C26   C25  C24   121.60  3.000
 ECH  C30   C25  C24   115.45  3.000
 ECH  C38   C26  C27   114.60  3.000
 ECH  C27   C26  C25   120.84  3.000
 ECH  C38   C26  C25   124.54  3.000
 ECH  C28   C27  O27   121.23  3.000
 ECH  O27   C27  C26   120.80  3.000
 ECH  C28   C27  C26   117.92  3.000
 ECH  H28A  C28  H28   106.47  3.000
 ECH  H28A  C28  C29   110.64  3.000
 ECH  H28   C28  C29   111.82  3.000
 ECH  H28A  C28  C27   107.89  3.000
 ECH  H28   C28  C27   109.22  3.000
 ECH  C29   C28  C27   110.63  3.000
 ECH  H29A  C29  H29   106.53  3.000
 ECH  H29A  C29  C30   109.30  3.000
 ECH  H29   C29  C30   109.04  3.000
 ECH  H29A  C29  C28   110.49  3.000
 ECH  H29   C29  C28   109.06  3.000
 ECH  C30   C29  C28   112.25  3.000
 ECH  C40   C30  C39   108.70  3.000
 ECH  C40   C30  C29   107.42  3.000
 ECH  C39   C30  C29   110.53  3.000
 ECH  C40   C30  C25   111.29  3.000
 ECH  C39   C30  C25   108.37  3.000
 ECH  C29   C30  C25   110.52  3.000
 ECH  H31B  C31  H31A  107.46  3.000
 ECH  H31B  C31  H31   107.31  3.000
 ECH  H31A  C31  H31   108.03  3.000
 ECH  H31B  C31  C1    111.65  3.000
 ECH  H31A  C31  C1    111.73  3.000
 ECH  H31   C31  C1    110.46  3.000
 ECH  H32B  C32  H32A  107.44  3.000
 ECH  H32B  C32  H32   107.58  3.000
 ECH  H32A  C32  H32   107.84  3.000
 ECH  H32B  C32  C1    112.67  3.000
 ECH  H32A  C32  C1    109.87  3.000
 ECH  H32   C32  C1    111.25  3.000
 ECH  H33B  C33  H33A  107.38  3.000
 ECH  H33B  C33  H33   108.15  3.000
 ECH  H33A  C33  H33   106.35  3.000
 ECH  H33B  C33  C5    113.50  3.000
 ECH  H33A  C33  C5    111.05  3.000
 ECH  H33   C33  C5    110.10  3.000
 ECH  H34B  C34  H34A  107.45  3.000
 ECH  H34B  C34  H34   106.74  3.000
 ECH  H34A  C34  H34   107.51  3.000
 ECH  H34B  C34  C9    111.03  3.000
 ECH  H34A  C34  C9    112.99  3.000
 ECH  H34   C34  C9    110.83  3.000
 ECH  H35B  C35  H35A  107.50  3.000
 ECH  H35B  C35  H35   106.79  3.000
 ECH  H35A  C35  H35   107.50  3.000
 ECH  H35B  C35  C13   111.03  3.000
 ECH  H35A  C35  C13   113.04  3.000
 ECH  H35   C35  C13   110.71  3.000
 ECH  H36B  C36  H36A  107.48  3.000
 ECH  H36B  C36  H36   107.55  3.000
 ECH  H36A  C36  H36   106.77  3.000
 ECH  H36B  C36  C18   112.94  3.000
 ECH  H36A  C36  C18   110.98  3.000
 ECH  H36   C36  C18   110.85  3.000
 ECH  H37B  C37  H37A  107.53  3.000
 ECH  H37B  C37  H37   107.64  3.000
 ECH  H37A  C37  H37   106.76  3.000
 ECH  H37B  C37  C22   112.78  3.000
 ECH  H37A  C37  C22   110.87  3.000
 ECH  H37   C37  C22   110.99  3.000
 ECH  H38B  C38  H38A  107.98  3.000
 ECH  H38B  C38  H38   107.57  3.000
 ECH  H38A  C38  H38   106.64  3.000
 ECH  H38B  C38  C26   112.04  3.000
 ECH  H38A  C38  C26   110.17  3.000
 ECH  H38   C38  C26   112.19  3.000
 ECH  H39B  C39  H39A  107.97  3.000
 ECH  H39B  C39  H39   107.47  3.000
 ECH  H39A  C39  H39   107.89  3.000
 ECH  H39B  C39  C30   112.04  3.000
 ECH  H39A  C39  C30   110.20  3.000
 ECH  H39   C39  C30   111.11  3.000
 ECH  H40B  C40  H40A  107.03  3.000
 ECH  H40B  C40  H40   108.30  3.000
 ECH  H40A  C40  H40   107.71  3.000
 ECH  H40B  C40  C30   112.87  3.000
 ECH  H40A  C40  C30   109.02  3.000
 ECH  H40   C40  C30   111.69  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
 ECH  Var_01  C4   C3   C2   C1    -61.19  30.0  1
 ECH  Var_02  C4   C5   C6   C1      2.26  30.0  1
 ECH  Var_03  C5   C6   C1   C2    -17.90  30.0  1
 ECH  Var_04  C5   C4   C3   C2     43.60  30.0  1
 ECH  Var_05  C6   C1   C2   C3     47.28  30.0  1
 ECH  Var_06  C6   C5   C4   C3    -15.43  30.0  1
 ECH  Var_07  C28  C29  C30  C25    48.25  30.0  1
 ECH  Var_08  C28  C27  C26  C25    -0.24  30.0  1
 ECH  Var_09  C29  C30  C25  C26   -15.27  30.0  1
 ECH  Var_10  C29  C28  C27  C26    32.92  30.0  1
 ECH  Var_11  C30  C25  C26  C27    -8.99  30.0  1
 ECH  Var_12  C30  C29  C28  C27   -57.33  30.0  1
 ECH  Var_13  C8   C7   C6   C1   -129.82  30.0  2
 ECH  Var_14  H32  C32  C1   C2    -65.24  30.0  3
 ECH  Var_15  H31  C31  C1   C2    -59.68  30.0  3
 ECH  Var_16  H33  C33  C5   C4    -42.45  30.0  3
 ECH  Var_17  H39  C39  C30  C25    60.54  30.0  3
 ECH  Var_18  H40  C40  C30  C25    53.72  30.0  3
 ECH  Var_19  H38  C38  C26  C25   105.36  30.0  3
 ECH  Var_20  C9   C8   C7   C6    177.09   0.0  2
 ECH  Var_21  C25  C24  C23  C22  -178.52   0.0  2
 ECH  Var_22  C11  C10  C9   C8    178.41   0.0  2
 ECH  Var_23  C13  C12  C11  C10   178.40   0.0  2
 ECH  Var_24  C15  C14  C13  C12   178.89   0.0  2
 ECH  Var_25  C17  C16  C15  C14   178.43   0.0  2
 ECH  Var_26  C36  C18  C17  C16    -0.99   0.0  2
 ECH  Var_27  C21  C20  C19  C18   178.36   0.0  2
 ECH  Var_28  C37  C22  C21  C20    -1.23   0.0  2
 ECH  Var_29  C10  C9   C8   C7   -178.31  30.0  2
 ECH  Var_30  C12  C11  C10  C9   -179.36  30.0  2
 ECH  Var_31  C14  C13  C12  C11   179.09  30.0  2
 ECH  Var_32  C16  C15  C14  C13   179.30  30.0  2
 ECH  Var_33  C18  C17  C16  C15  -178.84  30.0  2
 ECH  Var_34  C20  C19  C18  C17  -178.41  30.0  2
 ECH  Var_35  C22  C21  C20  C19  -179.39  30.0  2
 ECH  Var_36  C24  C23  C22  C21   179.46  30.0  2
 ECH  Var_37  H34  C34  C9   C8     61.51  30.0  3
 ECH  Var_38  H35  C35  C13  C12    64.26  30.0  3
 ECH  Var_39  H36  C36  C18  C17   115.95  30.0  3
 ECH  Var_40  H37  C37  C22  C21   119.35  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
 ECH  plan-1   C18  0.020
 ECH  plan-1   C19  0.020
 ECH  plan-1   C20  0.020
 ECH  plan-1   C21  0.020
 ECH  plan-1   H19  0.020
 ECH  plan-1   H20  0.020
 ECH  plan-2   C20  0.020
 ECH  plan-2   C21  0.020
 ECH  plan-2   C22  0.020
 ECH  plan-2   C23  0.020
 ECH  plan-2   C37  0.020
 ECH  plan-2   H21  0.020
 ECH  plan-3   C22  0.020
 ECH  plan-3   C23  0.020
 ECH  plan-3   C24  0.020
 ECH  plan-3   C25  0.020
 ECH  plan-3   H23  0.020
 ECH  plan-3   H24  0.020
 ECH  plan-4   C26  0.020
 ECH  plan-4   C27  0.020
 ECH  plan-4   O27  0.020
 ECH  plan-4   C28  0.020
 ECH  plan-5   C6   0.020
 ECH  plan-5   C7   0.020
 ECH  plan-5   C8   0.020
 ECH  plan-5   C9   0.020
 ECH  plan-5   H7   0.020
 ECH  plan-5   H8   0.020
 ECH  plan-6   C8   0.020
 ECH  plan-6   C9   0.020
 ECH  plan-6   C10  0.020
 ECH  plan-6   C11  0.020
 ECH  plan-6   C34  0.020
 ECH  plan-6   H10  0.020
 ECH  plan-7   C10  0.020
 ECH  plan-7   C11  0.020
 ECH  plan-7   C12  0.020
 ECH  plan-7   C13  0.020
 ECH  plan-7   H11  0.020
 ECH  plan-7   H12  0.020
 ECH  plan-8   C12  0.020
 ECH  plan-8   C13  0.020
 ECH  plan-8   C14  0.020
 ECH  plan-8   C15  0.020
 ECH  plan-8   C35  0.020
 ECH  plan-8   H14  0.020
 ECH  plan-9   C14  0.020
 ECH  plan-9   C15  0.020
 ECH  plan-9   C16  0.020
 ECH  plan-9   C17  0.020
 ECH  plan-9   H15  0.020
 ECH  plan-9   H16  0.020
 ECH  plan-10  C16  0.020
 ECH  plan-10  C17  0.020
 ECH  plan-10  C18  0.020
 ECH  plan-10  C19  0.020
 ECH  plan-10  C36  0.020
 ECH  plan-10  H17  0.020

