# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 12:29:06 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/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
 NS0  NS0  (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene  ligand  100  40  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NS0
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
 NS0  C39  C  CH3   0  -0.658  -14.2982  -4.0945   0.0144
 NS0  C38  C  CH1   0  -0.231  -15.0714  -2.8085  -0.2618
 NS0  C40  C  CH3   0  -0.651  -16.5732  -3.0748  -0.2263
 NS0  C37  C  CH2   0  -0.395  -14.7088  -1.6906   0.7175
 NS0  C36  C  CH2   0  -0.425  -13.2528  -1.2431   0.6708
 NS0  C35  C  CH2   0  -0.483  -12.9880  -0.0496   1.5914
 NS0  C33  C  C     0   0.124  -11.5571   0.4173   1.5770
 NS0  C34  C  CH3   0  -0.735  -10.5574  -0.5505   2.1404
 NS0  C32  C  C1    0  -0.278  -11.2365   1.6093   1.0665
 NS0  C31  C  CH2   0  -0.496   -9.8667   2.2002   0.9338
 NS0  C30  C  CH2   0  -0.486   -9.2657   1.9392  -0.4598
 NS0  C28  C  C     0   0.103   -7.9189   2.5799  -0.6387
 NS0  C29  C  CH3   0  -0.732   -7.9259   4.0722  -0.7678
 NS0  C27  C  C1    0  -0.293   -6.8081   1.8195  -0.6408
 NS0  C26  C  C1    0  -0.254   -5.4426   2.2755  -0.7524
 NS0  C25  C  C1    0  -0.294   -4.3863   1.4370  -0.7139
 NS0  C23  C  C     0   0.120   -2.9944   1.8232  -0.8035
 NS0  C24  C  CH3   0  -0.762   -2.6706   3.2782  -0.9644
 NS0  C22  C  C1    0  -0.308   -2.0538   0.8451  -0.7289
 NS0  C21  C  C1    0  -0.253   -0.6300   1.0012  -0.7714
 NS0  C20  C  C1    0  -0.257    0.2287  -0.0447  -0.6962
 NS0  C19  C  C1    0  -0.304    1.6521   0.1114  -0.7200
 NS0  C17  C  C     0   0.118    2.5921  -0.8704  -0.6685
 NS0  C18  C  CH3   0  -0.762    2.2638  -2.3317  -0.5915
 NS0  C16  C  C1    0  -0.290    3.9818  -0.4791  -0.6892
 NS0  C15  C  C1    0  -0.257    5.0414  -1.3199  -0.6667
 NS0  C14  C  C1    0  -0.302    6.3988  -0.8530  -0.6643
 NS0  C12  C  C     0   0.118    7.5277  -1.6081  -0.6675
 NS0  C13  C  CH3   0  -0.760    7.5245  -3.1074  -0.7022
 NS0  C11  C  C1    0  -0.296    8.8059  -0.9285  -0.6300
 NS0  C10  C  C1    0  -0.256   10.0155  -1.5256  -0.6374
 NS0  C9   C  C1    0  -0.289   11.2565  -0.7902  -0.5649
 NS0  C7   C  C     0   0.098   12.5008  -1.3012  -0.6063
 NS0  C8   C  CH3   0  -0.731   12.8152  -2.7542  -0.7880
 NS0  C    C  CH2   0  -0.489   13.6935  -0.3997  -0.4604
 NS0  CA   C  CH2   0  -0.489   14.3114  -0.4684   0.9484
 NS0  CB   C  C1    0  -0.257   15.5868   0.3102   1.0259
 NS0  CG   C  C     0   0.080   15.8126   1.4612   1.6646
 NS0  CD2  C  CH3   0  -0.719   14.7919   2.2053   2.4732
 NS0  CD1  C  CH3   0  -0.705   17.1588   2.1237   1.6093
 NS0  H1   H  HCH3  0   0.224  -14.5914  -4.8841  -0.6802
 NS0  H2   H  HCH3  0   0.227  -13.2206  -3.9587  -0.0840
 NS0  H3   H  HCH3  0   0.210  -14.4968  -4.4571   1.0267
 NS0  H4   H  HCH1  0   0.208  -14.8120  -2.4661  -1.2713
 NS0  H5   H  HCH3  0   0.211  -16.8831  -3.4140   0.7652
 NS0  H6   H  HCH3  0   0.222  -17.1440  -2.1745  -0.4617
 NS0  H7   H  HCH3  0   0.223  -16.8584  -3.8471  -0.9430
 NS0  H8   H  HCH2  0   0.212  -15.3503  -0.8259   0.5126
 NS0  H9   H  HCH2  0   0.204  -14.9551  -2.0139   1.7366
 NS0  H10  H  HCH2  0   0.223  -12.5999  -2.0742   0.9503
 NS0  H11  H  HCH2  0   0.213  -12.9832  -0.9711  -0.3554
 NS0  H12  H  HCH2  0   0.226  -13.6472   0.7757   1.3064
 NS0  H13  H  HCH2  0   0.219  -13.2650  -0.3315   2.6145
 NS0  H15  H  HCH3  0   0.233  -10.9002  -0.9486   3.0985
 NS0  H16  H  HCH3  0   0.241  -10.4256  -1.4075   1.4759
 NS0  H17  H  HCH3  0   0.241   -9.5742  -0.1103   2.2960
 NS0  H18  H  H     0   0.220  -12.0441   2.2149   0.6609
 NS0  H20  H  HCH2  0   0.239   -9.9243   3.2777   1.1090
 NS0  H21  H  HCH2  0   0.238   -9.1826   1.8015   1.6854
 NS0  H22  H  HCH2  0   0.240   -9.1931   0.8591  -0.6091
 NS0  H23  H  HCH3  0   0.247   -8.2380   4.5462   0.1665
 NS0  H24  H  HCH3  0   0.246   -6.9609   4.4939  -1.0399
 NS0  H25  H  HCH3  0   0.242   -8.6499   4.3815  -1.5251
 NS0  H26  H  H     0   0.229   -6.9371   0.7444  -0.5386
 NS0  H28  H  H     0   0.249   -5.2702   3.3400  -0.8651
 NS0  H30  H  H     0   0.235   -4.5785   0.3731  -0.5956
 NS0  H32  H  HCH3  0   0.247   -3.0132   3.8518  -0.1005
 NS0  H33  H  HCH3  0   0.257   -1.6067   3.4640  -1.0837
 NS0  H34  H  HCH3  0   0.246   -3.1756   3.6932  -1.8389
 NS0  H35  H  H     0   0.239   -2.4105  -0.1758  -0.6157
 NS0  H36  H  H     0   0.249   -0.2152   2.0000  -0.8627
 NS0  H38  H  H     0   0.249   -0.1870  -1.0434  -0.6089
 NS0  H40  H  H     0   0.241    2.0112   1.1358  -0.7842
 NS0  H42  H  HCH3  0   0.247    2.6435  -2.8638  -1.4666
 NS0  H43  H  HCH3  0   0.246    2.7278  -2.7911   0.2836
 NS0  H44  H  HCH3  0   0.257    1.1953  -2.5206  -0.5317
 NS0  H45  H  H     0   0.238    4.1756   0.5905  -0.7225
 NS0  H46  H  H     0   0.252    4.8678  -2.3896  -0.6404
 NS0  H48  H  H     0   0.238    6.5234   0.2272  -0.6511
 NS0  H51  H  HCH3  0   0.246    8.0554  -3.4760  -1.5826
 NS0  H52  H  HCH3  0   0.246    8.0360  -3.5196   0.1700
 NS0  H53  H  HCH3  0   0.255    6.5230  -3.5282  -0.7265
 NS0  H54  H  H     0   0.235    8.7687   0.1575  -0.5853
 NS0  H56  H  H     0   0.249   10.0690  -2.6074  -0.6905
 NS0  H58  H  H     0   0.229   11.1596   0.2884  -0.4623
 NS0  H61  H  HCH3  0   0.247   13.2283  -2.9255  -1.7859
 NS0  H62  H  HCH3  0   0.242   13.5781  -3.0841  -0.0806
 NS0  H63  H  HCH3  0   0.244   11.9554  -3.4097  -0.6728
 NS0  H64  H  HCH2  0   0.235   14.4581  -0.6754  -1.1950
 NS0  H65  H  HCH2  0   0.241   13.4169   0.6363  -0.6683
 NS0  H66  H  HCH2  0   0.240   13.5738  -0.1189   1.6725
 NS0  H67  H  HCH2  0   0.235   14.5191  -1.5129   1.2017
 NS0  H68  H  H     0   0.222   16.4116  -0.1177   0.4599
 NS0  H71  H  HCH3  0   0.234   15.1558   2.3747   3.4897
 NS0  H72  H  HCH3  0   0.235   14.6117   3.1936   2.0425
 NS0  H73  H  HCH3  0   0.239   13.8333   1.6957   2.5422
 NS0  H74  H  HCH3  0   0.236   17.8674   1.5675   0.9961
 NS0  H75  H  HCH3  0   0.230   17.0792   3.1350   1.2015
 NS0  H76  H  HCH3  0   0.231   17.5857   2.2288   2.6104
 NS0  H14  H  HCH2  0   0.234   -9.9578   2.3200  -1.2187

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
 NS0  CD1  CG   single  1.501  0.020  1.501
 NS0  CB   CG   double  1.336  0.020  1.336
 NS0  CB   CA   single  1.496  0.020  1.496
 NS0  CD2  CG   single  1.500  0.020  1.500
 NS0  C    CA   single  1.540  0.020  1.540
 NS0  C    C7   single  1.502  0.020  1.502
 NS0  C7   C8   single  1.498  0.020  1.498
 NS0  C7   C9   double  1.346  0.020  1.346
 NS0  C9   C10  single  1.444  0.020  1.444
 NS0  C11  C10  double  1.349  0.020  1.349
 NS0  C11  C12  single  1.448  0.020  1.448
 NS0  C13  C12  single  1.500  0.020  1.500
 NS0  C12  C14  double  1.358  0.020  1.358
 NS0  C14  C15  single  1.435  0.020  1.435
 NS0  C15  C16  double  1.353  0.020  1.353
 NS0  C16  C17  single  1.444  0.020  1.444
 NS0  C18  C17  single  1.500  0.020  1.500
 NS0  C17  C19  double  1.360  0.020  1.360
 NS0  C19  C20  single  1.432  0.020  1.432
 NS0  C20  C21  double  1.355  0.020  1.355
 NS0  C21  C22  single  1.433  0.020  1.433
 NS0  C22  C23  double  1.359  0.020  1.359
 NS0  C23  C24  single  1.499  0.020  1.499
 NS0  C23  C25  single  1.447  0.020  1.447
 NS0  C25  C26  double  1.349  0.020  1.349
 NS0  C26  C27  single  1.444  0.020  1.444
 NS0  C27  C28  double  1.346  0.020  1.346
 NS0  C28  C30  single  1.502  0.020  1.502
 NS0  C28  C29  single  1.498  0.020  1.498
 NS0  C30  C31  single  1.540  0.020  1.540
 NS0  C31  C32  single  1.498  0.020  1.498
 NS0  C32  C33  double  1.336  0.020  1.336
 NS0  C37  C36  single  1.524  0.020  1.524
 NS0  C37  C38  single  1.530  0.020  1.530
 NS0  C33  C35  single  1.505  0.020  1.505
 NS0  C33  C34  single  1.501  0.020  1.501
 NS0  C36  C35  single  1.530  0.020  1.530
 NS0  C40  C38  single  1.526  0.020  1.526
 NS0  C38  C39  single  1.526  0.020  1.526
 NS0  C39  H1   single  0.970  0.020  1.090
 NS0  C39  H2   single  0.970  0.020  1.090
 NS0  C39  H3   single  0.970  0.020  1.090
 NS0  C38  H4   single  0.970  0.020  1.090
 NS0  C40  H5   single  0.970  0.020  1.090
 NS0  C40  H6   single  0.970  0.020  1.090
 NS0  C40  H7   single  0.970  0.020  1.090
 NS0  C37  H8   single  0.970  0.020  1.090
 NS0  C37  H9   single  0.970  0.020  1.090
 NS0  C36  H10  single  0.970  0.020  1.090
 NS0  C36  H11  single  0.970  0.020  1.090
 NS0  C35  H12  single  0.970  0.020  1.090
 NS0  C35  H13  single  0.970  0.020  1.090
 NS0  C34  H15  single  0.970  0.020  1.090
 NS0  C34  H16  single  0.970  0.020  1.090
 NS0  C34  H17  single  0.970  0.020  1.090
 NS0  C32  H18  single  0.930  0.020  1.080
 NS0  C31  H20  single  0.970  0.020  1.090
 NS0  C31  H21  single  0.970  0.020  1.090
 NS0  C30  H22  single  0.970  0.020  1.090
 NS0  C29  H23  single  0.970  0.020  1.090
 NS0  C29  H24  single  0.970  0.020  1.090
 NS0  C29  H25  single  0.970  0.020  1.090
 NS0  C27  H26  single  0.930  0.020  1.080
 NS0  C26  H28  single  0.930  0.020  1.080
 NS0  C25  H30  single  0.930  0.020  1.080
 NS0  C24  H32  single  0.970  0.020  1.090
 NS0  C24  H33  single  0.970  0.020  1.090
 NS0  C24  H34  single  0.970  0.020  1.090
 NS0  C22  H35  single  0.930  0.020  1.080
 NS0  C21  H36  single  0.930  0.020  1.080
 NS0  C20  H38  single  0.930  0.020  1.080
 NS0  C19  H40  single  0.930  0.020  1.080
 NS0  C18  H42  single  0.970  0.020  1.090
 NS0  C18  H43  single  0.970  0.020  1.090
 NS0  C18  H44  single  0.970  0.020  1.090
 NS0  C16  H45  single  0.930  0.020  1.080
 NS0  C15  H46  single  0.930  0.020  1.080
 NS0  C14  H48  single  0.930  0.020  1.080
 NS0  C13  H51  single  0.970  0.020  1.090
 NS0  C13  H52  single  0.970  0.020  1.090
 NS0  C13  H53  single  0.970  0.020  1.090
 NS0  C11  H54  single  0.930  0.020  1.080
 NS0  C10  H56  single  0.930  0.020  1.080
 NS0  C9   H58  single  0.930  0.020  1.080
 NS0  C8   H61  single  0.970  0.020  1.090
 NS0  C8   H62  single  0.970  0.020  1.090
 NS0  C8   H63  single  0.970  0.020  1.090
 NS0  C    H64  single  0.970  0.020  1.090
 NS0  C    H65  single  0.970  0.020  1.090
 NS0  CA   H66  single  0.970  0.020  1.090
 NS0  CA   H67  single  0.970  0.020  1.090
 NS0  CB   H68  single  0.930  0.020  1.080
 NS0  CD2  H71  single  0.970  0.020  1.090
 NS0  CD2  H72  single  0.970  0.020  1.090
 NS0  CD2  H73  single  0.970  0.020  1.090
 NS0  CD1  H74  single  0.970  0.020  1.090
 NS0  CD1  H75  single  0.970  0.020  1.090
 NS0  CD1  H76  single  0.970  0.020  1.090
 NS0  C30  H14  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
 NS0  H3   C39  H2   107.71  3.000
 NS0  H3   C39  H1   107.47  3.000
 NS0  H2   C39  H1   107.35  3.000
 NS0  H3   C39  C38  110.80  3.000
 NS0  H2   C39  C38  112.30  3.000
 NS0  H1   C39  C38  111.00  3.000
 NS0  H4   C38  C37  107.75  3.000
 NS0  H4   C38  C40  107.98  3.000
 NS0  C37  C38  C40  110.25  3.000
 NS0  H4   C38  C39  108.05  3.000
 NS0  C40  C38  C39  110.34  3.000
 NS0  C37  C38  C39  112.33  3.000
 NS0  H7   C40  H6   107.78  3.000
 NS0  H7   C40  H5   107.58  3.000
 NS0  H6   C40  H5   107.65  3.000
 NS0  H7   C40  C38  111.44  3.000
 NS0  H6   C40  C38  111.45  3.000
 NS0  H5   C40  C38  110.75  3.000
 NS0  H9   C37  H8   105.95  3.000
 NS0  H9   C37  C36  109.24  3.000
 NS0  H8   C37  C36  108.77  3.000
 NS0  H9   C37  C38  109.03  3.000
 NS0  H8   C37  C38  108.55  3.000
 NS0  C36  C37  C38  114.93  3.000
 NS0  H11  C36  H10  106.33  3.000
 NS0  H11  C36  C35  109.11  3.000
 NS0  H10  C36  C35  109.62  3.000
 NS0  H11  C36  C37  109.68  3.000
 NS0  H10  C36  C37  109.85  3.000
 NS0  C35  C36  C37  112.08  3.000
 NS0  H13  C35  H12  106.54  3.000
 NS0  H13  C35  C33  109.19  3.000
 NS0  H12  C35  C33  109.66  3.000
 NS0  H13  C35  C36  108.48  3.000
 NS0  H12  C35  C36  109.11  3.000
 NS0  C33  C35  C36  113.62  3.000
 NS0  C32  C33  C34  123.99  3.000
 NS0  C34  C33  C35  115.44  3.000
 NS0  C32  C33  C35  120.57  3.000
 NS0  H17  C34  H16  107.17  3.000
 NS0  H17  C34  H15  107.78  3.000
 NS0  H16  C34  H15  106.58  3.000
 NS0  H17  C34  C33  113.23  3.000
 NS0  H16  C34  C33  110.97  3.000
 NS0  H15  C34  C33  110.80  3.000
 NS0  H18  C32  C31  115.23  3.000
 NS0  H18  C32  C33  117.46  3.000
 NS0  C31  C32  C33  127.26  3.000
 NS0  H21  C31  H20  106.42  3.000
 NS0  H21  C31  C30  108.45  3.000
 NS0  H20  C31  C30  109.43  3.000
 NS0  H21  C31  C32  111.59  3.000
 NS0  H20  C31  C32  109.05  3.000
 NS0  C30  C31  C32  111.73  3.000
 NS0  H14  C30  H22  106.91  3.000
 NS0  H14  C30  C28  109.62  3.000
 NS0  H22  C30  C28  110.23  3.000
 NS0  H14  C30  C31  108.75  3.000
 NS0  H22  C30  C31  108.48  3.000
 NS0  C28  C30  C31  112.67  3.000
 NS0  C27  C28  C29  124.51  3.000
 NS0  C29  C28  C30  115.53  3.000
 NS0  C27  C28  C30  119.94  3.000
 NS0  H25  C29  H24  107.74  3.000
 NS0  H25  C29  H23  106.29  3.000
 NS0  H24  C29  H23  107.39  3.000
 NS0  H25  C29  C28  110.18  3.000
 NS0  H24  C29  C28  113.81  3.000
 NS0  H23  C29  C28  111.08  3.000
 NS0  H26  C27  C26  115.57  3.000
 NS0  H26  C27  C28  117.41  3.000
 NS0  C26  C27  C28  127.01  3.000
 NS0  H28  C26  C25  119.26  3.000
 NS0  H28  C26  C27  117.94  3.000
 NS0  C25  C26  C27  122.81  3.000
 NS0  H30  C25  C23  115.96  3.000
 NS0  H30  C25  C26  118.21  3.000
 NS0  C23  C25  C26  125.83  3.000
 NS0  C22  C23  C24  123.70  3.000
 NS0  C24  C23  C25  118.25  3.000
 NS0  C22  C23  C25  118.05  3.000
 NS0  H34  C24  H33  107.45  3.000
 NS0  H34  C24  H32  106.79  3.000
 NS0  H33  C24  H32  107.71  3.000
 NS0  H34  C24  C23  110.80  3.000
 NS0  H33  C24  C23  112.91  3.000
 NS0  H32  C24  C23  110.92  3.000
 NS0  H35  C22  C21  115.55  3.000
 NS0  H35  C22  C23  117.02  3.000
 NS0  C21  C22  C23  127.43  3.000
 NS0  H36  C21  C20  118.21  3.000
 NS0  H36  C21  C22  118.84  3.000
 NS0  C20  C21  C22  122.95  3.000
 NS0  H38  C20  C19  118.84  3.000
 NS0  H38  C20  C21  118.16  3.000
 NS0  C19  C20  C21  123.00  3.000
 NS0  H40  C19  C17  117.00  3.000
 NS0  H40  C19  C20  115.59  3.000
 NS0  C17  C19  C20  127.41  3.000
 NS0  C16  C17  C18  118.39  3.000
 NS0  C18  C17  C19  123.64  3.000
 NS0  C16  C17  C19  117.96  3.000
 NS0  H44  C18  H43  107.49  3.000
 NS0  H44  C18  H42  107.53  3.000
 NS0  H43  C18  H42  106.82  3.000
 NS0  H44  C18  C17  112.80  3.000
 NS0  H43  C18  C17  110.98  3.000
 NS0  H42  C18  C17  110.94  3.000
 NS0  H45  C16  C15  118.18  3.000
 NS0  H45  C16  C17  116.01  3.000
 NS0  C15  C16  C17  125.81  3.000
 NS0  H46  C15  C14  118.18  3.000
 NS0  H46  C15  C16  119.23  3.000
 NS0  C14  C15  C16  122.58  3.000
 NS0  H48  C14  C12  117.20  3.000
 NS0  H48  C14  C15  115.56  3.000
 NS0  C12  C14  C15  127.24  3.000
 NS0  C11  C12  C13  118.15  3.000
 NS0  C13  C12  C14  123.65  3.000
 NS0  C11  C12  C14  118.21  3.000
 NS0  H53  C13  H52  107.66  3.000
 NS0  H53  C13  H51  107.42  3.000
 NS0  H52  C13  H51  106.78  3.000
 NS0  H53  C13  C12  112.94  3.000
 NS0  H52  C13  C12  110.97  3.000
 NS0  H51  C13  C12  110.79  3.000
 NS0  H54  C11  C10  118.22  3.000
 NS0  H54  C11  C12  116.07  3.000
 NS0  C10  C11  C12  125.70  3.000
 NS0  H56  C10  C9   117.90  3.000
 NS0  H56  C10  C11  119.08  3.000
 NS0  C9   C10  C11  123.01  3.000
 NS0  H58  C9   C7   117.50  3.000
 NS0  H58  C9   C10  115.66  3.000
 NS0  C7   C9   C10  126.84  3.000
 NS0  C    C7   C8   115.30  3.000
 NS0  C8   C7   C9   124.48  3.000
 NS0  C    C7   C9   120.22  3.000
 NS0  H63  C8   H62  107.57  3.000
 NS0  H63  C8   H61  107.51  3.000
 NS0  H62  C8   H61  106.26  3.000
 NS0  H63  C8   C7   113.95  3.000
 NS0  H62  C8   C7   111.18  3.000
 NS0  H61  C8   C7   110.00  3.000
 NS0  H65  C    H64  106.73  3.000
 NS0  H65  C    CA   108.55  3.000
 NS0  H64  C    CA   108.79  3.000
 NS0  H65  C    C7   110.47  3.000
 NS0  H64  C    C7   109.75  3.000
 NS0  CA   C    C7   112.37  3.000
 NS0  H67  CA   H66  106.28  3.000
 NS0  H67  CA   CB   108.83  3.000
 NS0  H66  CA   CB   112.04  3.000
 NS0  H67  CA   C    109.29  3.000
 NS0  H66  CA   C    108.76  3.000
 NS0  CB   CA   C    111.48  3.000
 NS0  H68  CB   CG   117.36  3.000
 NS0  H68  CB   CA   114.49  3.000
 NS0  CG   CB   CA   128.12  3.000
 NS0  CD1  CG   CD2  114.28  3.000
 NS0  CD2  CG   CB   124.78  3.000
 NS0  CD1  CG   CB   120.94  3.000
 NS0  H73  CD2  H72  107.66  3.000
 NS0  H73  CD2  H71  107.88  3.000
 NS0  H72  CD2  H71  106.33  3.000
 NS0  H73  CD2  CG   113.68  3.000
 NS0  H72  CD2  CG   110.38  3.000
 NS0  H71  CD2  CG   110.60  3.000
 NS0  H76  CD1  H75  106.33  3.000
 NS0  H76  CD1  H74  108.08  3.000
 NS0  H75  CD1  H74  108.03  3.000
 NS0  H76  CD1  CG   111.03  3.000
 NS0  H75  CD1  CG   110.89  3.000
 NS0  H74  CD1  CG   112.24  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
 NS0  Var_01  C31  C32  C33  C35  -177.76   0.0  2
 NS0  Var_02  C26  C27  C28  C30  -177.64   0.0  2
 NS0  Var_03  C23  C25  C26  C27  -179.22   0.0  2
 NS0  Var_04  C21  C22  C23  C25  -178.85   0.0  2
 NS0  Var_05  C19  C20  C21  C22  -179.11   0.0  2
 NS0  Var_06  C16  C17  C19  C20  -179.22   0.0  2
 NS0  Var_07  C14  C15  C16  C17  -178.79   0.0  2
 NS0  Var_08  C11  C12  C14  C15  -178.47   0.0  2
 NS0  Var_09  C9   C10  C11  C12  -178.42   0.0  2
 NS0  Var_10  C    C7   C9   C10  -177.43   0.0  2
 NS0  Var_11  CD1  CG   CB   CA   -178.58   0.0  2
 NS0  Var_12  C36  C37  C38  C39    62.20  30.0  2
 NS0  Var_13  C35  C36  C37  C38   175.35  30.0  3
 NS0  Var_14  C33  C35  C36  C37   179.72  30.0  3
 NS0  Var_15  C32  C33  C35  C36   112.65  30.0  2
 NS0  Var_16  C30  C31  C32  C33    94.97  30.0  1
 NS0  Var_17  C28  C30  C31  C32   177.23  30.0  2
 NS0  Var_18  C27  C28  C30  C31   106.48  30.0  2
 NS0  Var_19  C25  C26  C27  C28   178.42  30.0  1
 NS0  Var_20  C22  C23  C25  C26   179.12  30.0  2
 NS0  Var_21  C20  C21  C22  C23  -179.63  30.0  1
 NS0  Var_22  C17  C19  C20  C21  -179.04  30.0  2
 NS0  Var_23  C15  C16  C17  C19  -178.88  30.0  2
 NS0  Var_24  C12  C14  C15  C16  -178.69  30.0  2
 NS0  Var_25  C10  C11  C12  C14  -179.50  30.0  3
 NS0  Var_26  C7   C9   C10  C11  -177.88  30.0  2
 NS0  Var_27  CA   C    C7   C9    102.15  30.0  3
 NS0  Var_28  CB   CA   C    C7    173.35  30.0  3
 NS0  Var_29  CG   CB   CA   C     109.21  30.0  2
 NS0  Var_30  H5   C40  C38  C39    62.47  30.0  3
 NS0  Var_31  H1   C39  C38  C40    55.13  30.0  3
 NS0  Var_32  H15  C34  C33  C35   -47.33  30.0  3
 NS0  Var_33  H23  C29  C28  C30    67.08  30.0  3
 NS0  Var_34  H32  C24  C23  C25    62.54  30.0  3
 NS0  Var_35  H42  C18  C17  C19   117.87  30.0  3
 NS0  Var_36  H51  C13  C12  C14   120.67  30.0  3
 NS0  Var_37  H61  C8   C7   C9    108.30  30.0  3
 NS0  Var_38  H74  CD1  CG   CB      0.94  30.0  3
 NS0  Var_39  H71  CD2  CG   CB    124.37  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
 NS0  plan-1   C27  0.020
 NS0  plan-1   C26  0.020
 NS0  plan-1   C25  0.020
 NS0  plan-1   C23  0.020
 NS0  plan-1   H28  0.020
 NS0  plan-1   H30  0.020
 NS0  plan-2   C30  0.020
 NS0  plan-2   C28  0.020
 NS0  plan-2   C29  0.020
 NS0  plan-2   C27  0.020
 NS0  plan-2   C26  0.020
 NS0  plan-2   H26  0.020
 NS0  plan-3   C35  0.020
 NS0  plan-3   C33  0.020
 NS0  plan-3   C34  0.020
 NS0  plan-3   C32  0.020
 NS0  plan-3   C31  0.020
 NS0  plan-3   H18  0.020
 NS0  plan-4   CA   0.020
 NS0  plan-4   CB   0.020
 NS0  plan-4   CG   0.020
 NS0  plan-4   CD2  0.020
 NS0  plan-4   CD1  0.020
 NS0  plan-4   H68  0.020
 NS0  plan-5   C10  0.020
 NS0  plan-5   C9   0.020
 NS0  plan-5   C7   0.020
 NS0  plan-5   C8   0.020
 NS0  plan-5   C    0.020
 NS0  plan-5   H58  0.020
 NS0  plan-6   C12  0.020
 NS0  plan-6   C11  0.020
 NS0  plan-6   C10  0.020
 NS0  plan-6   C9   0.020
 NS0  plan-6   H54  0.020
 NS0  plan-6   H56  0.020
 NS0  plan-7   C15  0.020
 NS0  plan-7   C14  0.020
 NS0  plan-7   C12  0.020
 NS0  plan-7   C13  0.020
 NS0  plan-7   C11  0.020
 NS0  plan-7   H48  0.020
 NS0  plan-8   C17  0.020
 NS0  plan-8   C16  0.020
 NS0  plan-8   C15  0.020
 NS0  plan-8   C14  0.020
 NS0  plan-8   H45  0.020
 NS0  plan-8   H46  0.020
 NS0  plan-9   C20  0.020
 NS0  plan-9   C19  0.020
 NS0  plan-9   C17  0.020
 NS0  plan-9   C18  0.020
 NS0  plan-9   C16  0.020
 NS0  plan-9   H40  0.020
 NS0  plan-10  C22  0.020
 NS0  plan-10  C21  0.020
 NS0  plan-10  C20  0.020
 NS0  plan-10  C19  0.020
 NS0  plan-10  H36  0.020
 NS0  plan-10  H38  0.020
 NS0  plan-11  C25  0.020
 NS0  plan-11  C23  0.020
 NS0  plan-11  C24  0.020
 NS0  plan-11  C22  0.020
 NS0  plan-11  C21  0.020
 NS0  plan-11  H35  0.020

