# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:55:15 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: (6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-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
 NS5  NS5  (6E,8E,10E,12E,14E,16Z,18E,20E,22E,26E)-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_NS5
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
 NS5  C1    C  CH1   0  -0.231    8.5992   7.0283  -0.6962
 NS5  CM1   C  CH3   0  -0.658    7.2795   7.4879  -0.0830
 NS5  CM2   C  CH3   0  -0.651    9.5327   8.2177  -0.9021
 NS5  C2    C  CH2   0  -0.395    9.2913   5.9580   0.1488
 NS5  C3    C  CH2   0  -0.425    8.4960   4.6719   0.3416
 NS5  C4    C  CH2   0  -0.483    9.2942   3.6196   1.1138
 NS5  C5    C  C     0   0.114    8.5681   2.3126   1.2948
 NS5  C6    C  CH3   0  -0.730    7.3913   2.3492   2.2248
 NS5  C7    C  C1    0  -0.271    8.9779   1.2220   0.6411
 NS5  C8    C  CH2   0  -0.493    8.3799  -0.1497   0.6585
 NS5  C9    C  CH2   0  -0.491    7.6544  -0.4658  -0.6623
 NS5  C10   C  C     0   0.110    7.2069  -1.8952  -0.7514
 NS5  C11   C  CH3   0  -0.740    8.3093  -2.9132  -0.7879
 NS5  C12   C  C1    0  -0.296    5.8972  -2.2063  -0.7549
 NS5  C13   C  C1    0  -0.251    5.3374  -3.5368  -0.8005
 NS5  C14   C  C1    0  -0.295    4.0138  -3.7867  -0.7275
 NS5  C15   C  C     0   0.134    3.4008  -5.0988  -0.7519
 NS5  C16   C  CH3   0  -0.763    4.2921  -6.2905  -0.9349
 NS5  C17   C  C1    0  -0.332    2.0524  -5.1797  -0.5998
 NS5  C18   C  C1    0  -0.255    1.2664  -6.3798  -0.5705
 NS5  C19   C  C1    0  -0.258   -0.0775  -6.4611  -0.3909
 NS5  C20   C  C1    0  -0.327   -0.9796  -5.3598  -0.2194
 NS5  C21   C  C     0   0.133   -2.3225  -5.4305  -0.0138
 NS5  C22   C  CH3   0  -0.763   -3.0870  -6.7161   0.0913
 NS5  C23   C  C1    0  -0.290   -3.0511  -4.1887   0.1093
 NS5  C24   C  C1    0  -0.258   -4.3843  -4.0651   0.3000
 NS5  C25   C  C1    0  -0.302   -5.0301  -2.7868   0.4039
 NS5  C26   C  C     0   0.118   -6.3567  -2.5435   0.5610
 NS5  C27   C  CH3   0  -0.762   -7.3939  -3.6228   0.6503
 NS5  C28   C  C1    0  -0.296   -6.7960  -1.1655   0.6357
 NS5  C29   C  C1    0  -0.256   -8.0742  -0.7538   0.7633
 NS5  C30   C  C1    0  -0.288   -8.4517   0.6390   0.8144
 NS5  C31   C  C     0   0.097   -9.6975   1.1377   0.9189
 NS5  C32   C  CH3   0  -0.729  -10.9404   0.3096   1.0252
 NS5  C33   C  CH2   0  -0.487   -9.9130   2.6253   0.9155
 NS5  C34   C  CH2   0  -0.490  -10.4003   3.1519  -0.4465
 NS5  C35   C  C1    0  -0.256  -10.7382   4.6088  -0.3843
 NS5  C36   C  C     0   0.080  -10.0767   5.6303  -0.9345
 NS5  CM3   C  CH3   0  -0.720   -8.8311   5.4981  -1.7594
 NS5  CM4   C  CH3   0  -0.704  -10.5547   7.0429  -0.7586
 NS5  H1    H  HCH1  0   0.209    8.3818   6.5918  -1.6789
 NS5  HM11  H  HCH3  0   0.227    6.5469   6.6823  -0.0263
 NS5  HM12  H  HCH3  0   0.210    7.4312   7.8697   0.9302
 NS5  HM13  H  HCH3  0   0.224    6.8336   8.2897  -0.6743
 NS5  HM21  H  HCH3  0   0.211    9.7868   8.6813   0.0547
 NS5  HM22  H  HCH3  0   0.222   10.4667   7.9149  -1.3797
 NS5  HM23  H  HCH3  0   0.223    9.0737   8.9839  -1.5294
 NS5  H21   H  HCH2  0   0.213   10.2510   5.7111  -0.3191
 NS5  H22   H  HCH2  0   0.204    9.5359   6.3837   1.1300
 NS5  H31   H  HCH2  0   0.222    7.5605   4.8890   0.8641
 NS5  H32   H  HCH2  0   0.213    8.2154   4.2624  -0.6347
 NS5  H41   H  HCH2  0   0.227   10.2391   3.4421   0.5921
 NS5  H42   H  HCH2  0   0.220    9.5574   4.0304   2.0960
 NS5  H61   H  HCH3  0   0.233    7.6822   2.7518   3.1981
 NS5  H62   H  HCH3  0   0.239    6.6068   3.0058   1.8413
 NS5  H63   H  HCH3  0   0.240    6.9436   1.3711   2.3882
 NS5  H7    H  H     0   0.221    9.8371   1.3295  -0.0186
 NS5  H81   H  HCH2  0   0.239    9.1791  -0.8810   0.8108
 NS5  H82   H  HCH2  0   0.239    7.6789  -0.2801   1.4854
 NS5  H91   H  HCH2  0   0.240    6.8051   0.2122  -0.7686
 NS5  H92   H  HCH2  0   0.234    8.3381  -0.2543  -1.4928
 NS5  H111  H  HCH3  0   0.250    8.6738  -3.1363   0.2182
 NS5  H112  H  HCH3  0   0.248    8.0111  -3.8572  -1.2399
 NS5  H113  H  HCH3  0   0.243    9.1637  -2.5337  -1.3513
 NS5  H12   H  H     0   0.231    5.1802  -1.3904  -0.7079
 NS5  H13   H  H     0   0.249    6.0273  -4.3690  -0.8821
 NS5  H14   H  H     0   0.236    3.3348  -2.9431  -0.6299
 NS5  H161  H  HCH3  0   0.247    5.0261  -6.3593  -0.1295
 NS5  H162  H  HCH3  0   0.258    3.7468  -7.2298  -0.9579
 NS5  H163  H  HCH3  0   0.247    4.8531  -6.2172  -1.8686
 NS5  H17   H  H     0   0.246    1.5237  -4.2400  -0.4730
 NS5  H18   H  H     0   0.247    1.7861  -7.3222  -0.6946
 NS5  H19   H  H     0   0.247   -0.4966  -7.4600  -0.3821
 NS5  H20   H  H     0   0.247   -0.5548  -4.3621  -0.2676
 NS5  H221  H  HCH3  0   0.247   -3.6371  -6.7624   1.0330
 NS5  H222  H  HCH3  0   0.248   -3.8242  -6.8006  -0.7099
 NS5  H223  H  HCH3  0   0.258   -2.4501  -7.5953   0.0442
 NS5  H23   H  H     0   0.239   -2.4594  -3.2794   0.0341
 NS5  H24   H  H     0   0.253   -4.9937  -4.9586   0.3759
 NS5  H25   H  H     0   0.238   -4.3702  -1.9245   0.3443
 NS5  H271  H  HCH3  0   0.247   -7.9256  -3.5783   1.6032
 NS5  H272  H  HCH3  0   0.246   -8.1437  -3.5069  -0.1348
 NS5  H273  H  HCH3  0   0.255   -6.9760  -4.6213   0.5570
 NS5  H28   H  H     0   0.235   -6.0158  -0.4105   0.5771
 NS5  H29   H  H     0   0.250   -8.8618  -1.4956   0.8237
 NS5  H30   H  H     0   0.229   -7.6314   1.3506   0.7574
 NS5  H321  H  HCH3  0   0.244  -11.4364   0.4960   1.9812
 NS5  H322  H  HCH3  0   0.243  -11.6610   0.5800   0.2498
 NS5  H323  H  HCH3  0   0.245  -10.7679  -0.7614   0.9464
 NS5  H331  H  HCH2  0   0.234  -10.6507   2.8903   1.6805
 NS5  H332  H  HCH2  0   0.241   -8.9873   3.1438   1.1758
 NS5  H341  H  HCH2  0   0.239   -9.6358   2.9455  -1.1976
 NS5  H342  H  HCH2  0   0.235  -11.2914   2.5957  -0.7528
 NS5  H351  H  H     0   0.222  -11.6221   4.8452   0.2050
 NS5  HM31  H  HCH3  0   0.234   -8.9880   5.9044  -2.7620
 NS5  HM32  H  HCH3  0   0.235   -8.0175   6.0779  -1.3161
 NS5  HM33  H  HCH3  0   0.239   -8.4841   4.4726  -1.8656
 NS5  HM41  H  HCH3  0   0.235  -11.4477   7.1002  -0.1365
 NS5  HM42  H  HCH3  0   0.230   -9.7806   7.6639  -0.3003
 NS5  HM43  H  HCH3  0   0.231  -10.7858   7.5008  -1.7240

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
 NS5  C1   CM1   single  1.526  0.020  1.526
 NS5  C1   CM2   single  1.526  0.020  1.526
 NS5  C1   C2    single  1.529  0.020  1.529
 NS5  C1   H1    single  0.970  0.020  1.090
 NS5  CM1  HM11  single  0.970  0.020  1.090
 NS5  CM1  HM12  single  0.970  0.020  1.090
 NS5  CM1  HM13  single  0.970  0.020  1.090
 NS5  CM2  HM21  single  0.970  0.020  1.090
 NS5  CM2  HM22  single  0.970  0.020  1.090
 NS5  CM2  HM23  single  0.970  0.020  1.090
 NS5  C2   C3    single  1.524  0.020  1.524
 NS5  C2   H21   single  0.970  0.020  1.090
 NS5  C2   H22   single  0.970  0.020  1.090
 NS5  C3   C4    single  1.530  0.020  1.530
 NS5  C3   H31   single  0.970  0.020  1.090
 NS5  C3   H32   single  0.970  0.020  1.090
 NS5  C4   C5    single  1.506  0.020  1.506
 NS5  C4   H41   single  0.970  0.020  1.090
 NS5  C4   H42   single  0.970  0.020  1.090
 NS5  C5   C6    single  1.500  0.020  1.500
 NS5  C5   C7    double  1.336  0.020  1.336
 NS5  C6   H61   single  0.970  0.020  1.090
 NS5  C6   H62   single  0.970  0.020  1.090
 NS5  C6   H63   single  0.970  0.020  1.090
 NS5  C7   C8    single  1.496  0.020  1.496
 NS5  C7   H7    single  0.930  0.020  1.080
 NS5  C8   C9    single  1.540  0.020  1.540
 NS5  C8   H81   single  0.970  0.020  1.090
 NS5  C8   H82   single  0.970  0.020  1.090
 NS5  C9   C10   single  1.500  0.020  1.500
 NS5  C9   H91   single  0.970  0.020  1.090
 NS5  C9   H92   single  0.970  0.020  1.090
 NS5  C10  C11   single  1.501  0.020  1.501
 NS5  C10  C12   double  1.346  0.020  1.346
 NS5  C11  H111  single  0.970  0.020  1.090
 NS5  C11  H112  single  0.970  0.020  1.090
 NS5  C11  H113  single  0.970  0.020  1.090
 NS5  C12  C13   single  1.444  0.020  1.444
 NS5  C12  H12   single  0.930  0.020  1.080
 NS5  C13  C14   double  1.349  0.020  1.349
 NS5  C13  H13   single  0.930  0.020  1.080
 NS5  C14  C15   single  1.448  0.020  1.448
 NS5  C14  H14   single  0.930  0.020  1.080
 NS5  C15  C16   single  1.499  0.020  1.499
 NS5  C15  C17   double  1.359  0.020  1.359
 NS5  C16  H161  single  0.970  0.020  1.090
 NS5  C16  H162  single  0.970  0.020  1.090
 NS5  C16  H163  single  0.970  0.020  1.090
 NS5  C17  C18   single  1.435  0.020  1.435
 NS5  C17  H17   single  0.930  0.020  1.080
 NS5  C18  C19   double  1.358  0.020  1.358
 NS5  C18  H18   single  0.930  0.020  1.080
 NS5  C19  C20   single  1.434  0.020  1.434
 NS5  C19  H19   single  0.930  0.020  1.080
 NS5  C20  C21   double  1.360  0.020  1.360
 NS5  C20  H20   single  0.930  0.020  1.080
 NS5  C21  C22   single  1.499  0.020  1.499
 NS5  C21  C23   single  1.445  0.020  1.445
 NS5  C22  H221  single  0.970  0.020  1.090
 NS5  C22  H222  single  0.970  0.020  1.090
 NS5  C22  H223  single  0.970  0.020  1.090
 NS5  C23  C24   double  1.352  0.020  1.352
 NS5  C23  H23   single  0.930  0.020  1.080
 NS5  C24  C25   single  1.436  0.020  1.436
 NS5  C24  H24   single  0.930  0.020  1.080
 NS5  C25  C26   double  1.358  0.020  1.358
 NS5  C25  H25   single  0.930  0.020  1.080
 NS5  C26  C27   single  1.500  0.020  1.500
 NS5  C26  C28   single  1.448  0.020  1.448
 NS5  C27  H271  single  0.970  0.020  1.090
 NS5  C27  H272  single  0.970  0.020  1.090
 NS5  C27  H273  single  0.970  0.020  1.090
 NS5  C28  C29   double  1.349  0.020  1.349
 NS5  C28  H28   single  0.930  0.020  1.080
 NS5  C29  C30   single  1.444  0.020  1.444
 NS5  C29  H29   single  0.930  0.020  1.080
 NS5  C30  C31   double  1.346  0.020  1.346
 NS5  C30  H30   single  0.930  0.020  1.080
 NS5  C31  C32   single  1.497  0.020  1.497
 NS5  C31  C33   single  1.503  0.020  1.503
 NS5  C32  H321  single  0.970  0.020  1.090
 NS5  C32  H322  single  0.970  0.020  1.090
 NS5  C32  H323  single  0.970  0.020  1.090
 NS5  C33  C34   single  1.539  0.020  1.539
 NS5  C33  H331  single  0.970  0.020  1.090
 NS5  C33  H332  single  0.970  0.020  1.090
 NS5  C34  C35   single  1.497  0.020  1.497
 NS5  C34  H341  single  0.970  0.020  1.090
 NS5  C34  H342  single  0.970  0.020  1.090
 NS5  C35  C36   double  1.336  0.020  1.336
 NS5  C35  H351  single  0.930  0.020  1.080
 NS5  C36  CM3   single  1.500  0.020  1.500
 NS5  C36  CM4   single  1.502  0.020  1.502
 NS5  CM3  HM31  single  0.970  0.020  1.090
 NS5  CM3  HM32  single  0.970  0.020  1.090
 NS5  CM3  HM33  single  0.970  0.020  1.090
 NS5  CM4  HM41  single  0.970  0.020  1.090
 NS5  CM4  HM42  single  0.970  0.020  1.090
 NS5  CM4  HM43  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
 NS5  H1    C1   C2    107.83  3.000
 NS5  H1    C1   CM2   108.09  3.000
 NS5  C2    C1   CM2   110.08  3.000
 NS5  H1    C1   CM1   107.96  3.000
 NS5  C2    C1   CM1   112.34  3.000
 NS5  CM2   C1   CM1   110.40  3.000
 NS5  HM13  CM1  HM12  107.59  3.000
 NS5  HM13  CM1  HM11  107.25  3.000
 NS5  HM12  CM1  HM11  107.64  3.000
 NS5  HM13  CM1  C1    110.90  3.000
 NS5  HM12  CM1  C1    110.95  3.000
 NS5  HM11  CM1  C1    112.30  3.000
 NS5  HM23  CM2  HM22  107.64  3.000
 NS5  HM23  CM2  HM21  107.64  3.000
 NS5  HM22  CM2  HM21  107.56  3.000
 NS5  HM23  CM2  C1    111.56  3.000
 NS5  HM22  CM2  C1    111.48  3.000
 NS5  HM21  CM2  C1    110.77  3.000
 NS5  H22   C2   H21   105.91  3.000
 NS5  H22   C2   C3    109.30  3.000
 NS5  H21   C2   C3    108.71  3.000
 NS5  H22   C2   C1    108.87  3.000
 NS5  H21   C2   C1    108.54  3.000
 NS5  C3    C2   C1    115.11  3.000
 NS5  H32   C3   H31   106.32  3.000
 NS5  H32   C3   C4    109.05  3.000
 NS5  H31   C3   C4    109.98  3.000
 NS5  H32   C3   C2    109.66  3.000
 NS5  H31   C3   C2    109.84  3.000
 NS5  C4    C3   C2    111.84  3.000
 NS5  H42   C4   H41   106.29  3.000
 NS5  H42   C4   C5    109.46  3.000
 NS5  H41   C4   C5    109.44  3.000
 NS5  H42   C4   C3    108.64  3.000
 NS5  H41   C4   C3    108.76  3.000
 NS5  C5    C4   C3    113.96  3.000
 NS5  C7    C5   C6    124.32  3.000
 NS5  C7    C5   C4    120.12  3.000
 NS5  C6    C5   C4    115.56  3.000
 NS5  H63   C6   H62   107.31  3.000
 NS5  H63   C6   H61   107.88  3.000
 NS5  H62   C6   H61   106.40  3.000
 NS5  H63   C6   C5    113.20  3.000
 NS5  H62   C6   C5    111.12  3.000
 NS5  H61   C6   C5    110.62  3.000
 NS5  H7    C7   C8    114.39  3.000
 NS5  H7    C7   C5    117.26  3.000
 NS5  C8    C7   C5    128.31  3.000
 NS5  H82   C8   H81   106.48  3.000
 NS5  H82   C8   C9    108.82  3.000
 NS5  H81   C8   C9    109.04  3.000
 NS5  H82   C8   C7    112.02  3.000
 NS5  H81   C8   C7    108.81  3.000
 NS5  C9    C8   C7    111.50  3.000
 NS5  H92   C9   H91   106.95  3.000
 NS5  H92   C9   C10   108.95  3.000
 NS5  H91   C9   C10   110.72  3.000
 NS5  H92   C9   C8    108.45  3.000
 NS5  H91   C9   C8    108.81  3.000
 NS5  C10   C9   C8    112.77  3.000
 NS5  C12   C10  C11   123.91  3.000
 NS5  C12   C10  C9    120.69  3.000
 NS5  C11   C10  C9    115.37  3.000
 NS5  H113  C11  H112  107.56  3.000
 NS5  H113  C11  H111  106.56  3.000
 NS5  H112  C11  H111  107.25  3.000
 NS5  H113  C11  C10   110.59  3.000
 NS5  H112  C11  C10   113.40  3.000
 NS5  H111  C11  C10   111.16  3.000
 NS5  H12   C12  C13   115.92  3.000
 NS5  H12   C12  C10   117.92  3.000
 NS5  C13   C12  C10   126.16  3.000
 NS5  H13   C13  C14   119.09  3.000
 NS5  H13   C13  C12   117.58  3.000
 NS5  C14   C13  C12   123.32  3.000
 NS5  H14   C14  C15   116.11  3.000
 NS5  H14   C14  C13   118.28  3.000
 NS5  C15   C14  C13   125.61  3.000
 NS5  C17   C15  C16   123.78  3.000
 NS5  C17   C15  C14   118.15  3.000
 NS5  C16   C15  C14   118.06  3.000
 NS5  H163  C16  H162  107.33  3.000
 NS5  H163  C16  H161  106.83  3.000
 NS5  H162  C16  H161  107.38  3.000
 NS5  H163  C16  C15   110.88  3.000
 NS5  H162  C16  C15   113.04  3.000
 NS5  H161  C16  C15   111.08  3.000
 NS5  H17   C17  C18   117.05  3.000
 NS5  H17   C17  C15   116.40  3.000
 NS5  C18   C17  C15   126.54  3.000
 NS5  H18   C18  C19   115.96  3.000
 NS5  H18   C18  C17   117.54  3.000
 NS5  C19   C18  C17   126.50  3.000
 NS5  H19   C19  C20   117.64  3.000
 NS5  H19   C19  C18   116.04  3.000
 NS5  C20   C19  C18   126.32  3.000
 NS5  H20   C20  C21   116.16  3.000
 NS5  H20   C20  C19   117.03  3.000
 NS5  C21   C20  C19   126.81  3.000
 NS5  C23   C21  C22   118.28  3.000
 NS5  C23   C21  C20   117.77  3.000
 NS5  C22   C21  C20   123.96  3.000
 NS5  H223  C22  H222  107.53  3.000
 NS5  H223  C22  H221  107.36  3.000
 NS5  H222  C22  H221  106.83  3.000
 NS5  H223  C22  C21   113.07  3.000
 NS5  H222  C22  C21   111.05  3.000
 NS5  H221  C22  C21   110.72  3.000
 NS5  H23   C23  C24   118.01  3.000
 NS5  H23   C23  C21   116.00  3.000
 NS5  C24   C23  C21   125.99  3.000
 NS5  H24   C24  C25   118.41  3.000
 NS5  H24   C24  C23   119.25  3.000
 NS5  C25   C24  C23   122.33  3.000
 NS5  H25   C25  C26   117.20  3.000
 NS5  H25   C25  C24   115.41  3.000
 NS5  C26   C25  C24   127.39  3.000
 NS5  C28   C26  C27   118.16  3.000
 NS5  C28   C26  C25   118.22  3.000
 NS5  C27   C26  C25   123.62  3.000
 NS5  H273  C27  H272  107.45  3.000
 NS5  H273  C27  H271  107.44  3.000
 NS5  H272  C27  H271  106.79  3.000
 NS5  H273  C27  C26   112.97  3.000
 NS5  H272  C27  C26   110.84  3.000
 NS5  H271  C27  C26   111.06  3.000
 NS5  H28   C28  C29   118.24  3.000
 NS5  H28   C28  C26   116.12  3.000
 NS5  C29   C28  C26   125.64  3.000
 NS5  H29   C29  C30   117.92  3.000
 NS5  H29   C29  C28   119.02  3.000
 NS5  C30   C29  C28   123.06  3.000
 NS5  H30   C30  C31   117.37  3.000
 NS5  H30   C30  C29   115.60  3.000
 NS5  C31   C30  C29   127.03  3.000
 NS5  C33   C31  C32   115.37  3.000
 NS5  C33   C31  C30   119.95  3.000
 NS5  C32   C31  C30   124.67  3.000
 NS5  H323  C32  H322  107.28  3.000
 NS5  H323  C32  H321  107.65  3.000
 NS5  H322  C32  H321  106.22  3.000
 NS5  H323  C32  C31   114.06  3.000
 NS5  H322  C32  C31   111.12  3.000
 NS5  H321  C32  C31   110.15  3.000
 NS5  H332  C33  H331  106.82  3.000
 NS5  H332  C33  C34   108.46  3.000
 NS5  H331  C33  C34   108.79  3.000
 NS5  H332  C33  C31   110.34  3.000
 NS5  H331  C33  C31   109.54  3.000
 NS5  C34   C33  C31   112.70  3.000
 NS5  H342  C34  H341  106.36  3.000
 NS5  H342  C34  C35   108.82  3.000
 NS5  H341  C34  C35   111.77  3.000
 NS5  H342  C34  C33   109.36  3.000
 NS5  H341  C34  C33   108.81  3.000
 NS5  C35   C34  C33   111.57  3.000
 NS5  H351  C35  C36   117.33  3.000
 NS5  H351  C35  C34   114.67  3.000
 NS5  C36   C35  C34   127.99  3.000
 NS5  CM4   C36  CM3   114.31  3.000
 NS5  CM4   C36  C35   120.90  3.000
 NS5  CM3   C36  C35   124.78  3.000
 NS5  HM33  CM3  HM32  107.59  3.000
 NS5  HM33  CM3  HM31  107.85  3.000
 NS5  HM32  CM3  HM31  106.36  3.000
 NS5  HM33  CM3  C36   113.68  3.000
 NS5  HM32  CM3  C36   110.39  3.000
 NS5  HM31  CM3  C36   110.64  3.000
 NS5  HM43  CM4  HM42  106.38  3.000
 NS5  HM43  CM4  HM41  107.99  3.000
 NS5  HM42  CM4  HM41  108.12  3.000
 NS5  HM43  CM4  C36   110.97  3.000
 NS5  HM42  CM4  C36   110.98  3.000
 NS5  HM41  CM4  C36   112.16  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
 NS5  Var_01  C8    C7   C5   C4   -178.41   0.0  2
 NS5  Var_02  C13   C12  C10  C9   -178.26   0.0  2
 NS5  Var_03  C15   C14  C13  C12  -179.20   0.0  2
 NS5  Var_04  C18   C17  C15  C14  -178.76   0.0  2
 NS5  Var_05  C20   C19  C18  C17     1.23   0.0  2
 NS5  Var_06  C22   C21  C20  C19     1.10   0.0  2
 NS5  Var_07  C25   C24  C23  C21  -179.62   0.0  2
 NS5  Var_08  C27   C26  C25  C24    -0.16   0.0  2
 NS5  Var_09  C30   C29  C28  C26  -179.14   0.0  2
 NS5  Var_10  C32   C31  C30  C29     1.06   0.0  2
 NS5  Var_11  CM3   C36  C35  C34     0.63   0.0  2
 NS5  Var_12  C4    C3   C2   C1    176.06  30.0  3
 NS5  Var_13  C3    C2   C1   CM1    60.75  30.0  3
 NS5  Var_14  C5    C4   C3   C2   -178.22  30.0  3
 NS5  Var_15  C6    C5   C4   C3    -69.53  30.0  3
 NS5  Var_16  C9    C8   C7   C5    107.18  30.0  3
 NS5  Var_17  C10   C9   C8   C7    172.14  30.0  3
 NS5  Var_18  C11   C10  C9   C8    -65.03  30.0  3
 NS5  Var_19  C14   C13  C12  C10   176.22  30.0  2
 NS5  Var_20  C16   C15  C14  C13    -2.92  30.0  2
 NS5  Var_21  C19   C18  C17  C15   178.54  30.0  2
 NS5  Var_22  C21   C20  C19  C18  -178.66  30.0  2
 NS5  Var_23  C24   C23  C21  C20   179.21  30.0  2
 NS5  Var_24  C26   C25  C24  C23   178.23  30.0  2
 NS5  Var_25  C29   C28  C26  C25   178.60  30.0  2
 NS5  Var_26  C31   C30  C29  C28   178.89  30.0  2
 NS5  Var_27  C34   C33  C31  C30   101.42  30.0  3
 NS5  Var_28  C35   C34  C33  C31   174.27  30.0  3
 NS5  Var_29  C36   C35  C34  C33   109.37  30.0  3
 NS5  Var_30  HM21  CM2  C1   CM1    62.70  30.0  3
 NS5  Var_31  HM11  CM1  C1   CM2   173.53  30.0  3
 NS5  Var_32  H61   C6   C5   C4    -54.27  30.0  3
 NS5  Var_33  H111  C11  C10  C9     82.20  30.0  3
 NS5  Var_34  H161  C16  C15  C14    60.21  30.0  3
 NS5  Var_35  H221  C22  C21  C20   123.87  30.0  3
 NS5  Var_36  H271  C27  C26  C25   119.70  30.0  3
 NS5  Var_37  H321  C32  C31  C30   117.38  30.0  3
 NS5  Var_38  HM31  CM3  C36  C35   120.48  30.0  3
 NS5  Var_39  HM41  CM4  C36  C35     1.28  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
 NS5  plan-1   C26   0.020
 NS5  plan-1   C28   0.020
 NS5  plan-1   C29   0.020
 NS5  plan-1   C30   0.020
 NS5  plan-1   H28   0.020
 NS5  plan-1   H29   0.020
 NS5  plan-2   C29   0.020
 NS5  plan-2   C30   0.020
 NS5  plan-2   C31   0.020
 NS5  plan-2   C32   0.020
 NS5  plan-2   C33   0.020
 NS5  plan-2   H30   0.020
 NS5  plan-3   C34   0.020
 NS5  plan-3   C35   0.020
 NS5  plan-3   C36   0.020
 NS5  plan-3   CM3   0.020
 NS5  plan-3   CM4   0.020
 NS5  plan-3   H351  0.020
 NS5  plan-4   C4    0.020
 NS5  plan-4   C5    0.020
 NS5  plan-4   C6    0.020
 NS5  plan-4   C7    0.020
 NS5  plan-4   C8    0.020
 NS5  plan-4   H7    0.020
 NS5  plan-5   C9    0.020
 NS5  plan-5   C10   0.020
 NS5  plan-5   C11   0.020
 NS5  plan-5   C12   0.020
 NS5  plan-5   C13   0.020
 NS5  plan-5   H12   0.020
 NS5  plan-6   C12   0.020
 NS5  plan-6   C13   0.020
 NS5  plan-6   C14   0.020
 NS5  plan-6   C15   0.020
 NS5  plan-6   H13   0.020
 NS5  plan-6   H14   0.020
 NS5  plan-7   C14   0.020
 NS5  plan-7   C15   0.020
 NS5  plan-7   C16   0.020
 NS5  plan-7   C17   0.020
 NS5  plan-7   C18   0.020
 NS5  plan-7   H17   0.020
 NS5  plan-8   C17   0.020
 NS5  plan-8   C18   0.020
 NS5  plan-8   C19   0.020
 NS5  plan-8   C20   0.020
 NS5  plan-8   H18   0.020
 NS5  plan-8   H19   0.020
 NS5  plan-9   C19   0.020
 NS5  plan-9   C20   0.020
 NS5  plan-9   C21   0.020
 NS5  plan-9   C22   0.020
 NS5  plan-9   C23   0.020
 NS5  plan-9   H20   0.020
 NS5  plan-10  C21   0.020
 NS5  plan-10  C23   0.020
 NS5  plan-10  C24   0.020
 NS5  plan-10  C25   0.020
 NS5  plan-10  H23   0.020
 NS5  plan-10  H24   0.020
 NS5  plan-11  C24   0.020
 NS5  plan-11  C25   0.020
 NS5  plan-11  C26   0.020
 NS5  plan-11  C27   0.020
 NS5  plan-11  C28   0.020
 NS5  plan-11  H25   0.020

