# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:55:00 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: (6E,8E,10E,12E,14E,16E,18Z,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
 NS1  NS1  (6E,8E,10E,12E,14E,16E,18Z,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 PERFECT
;

data_comp_NS1
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
 NS1  C1    C  CH1   0  -0.231    7.2812   7.1426  -0.9831
 NS1  CM1   C  CH3   0  -0.657    6.0535   7.4183  -0.1197
 NS1  CM2   C  CH3   0  -0.651    7.8912   8.4533  -1.4699
 NS1  C2    C  CH2   0  -0.395    8.3318   6.3082  -0.2472
 NS1  C3    C  CH2   0  -0.426    7.8724   4.9102   0.1489
 NS1  C4    C  CH2   0  -0.481    8.9816   4.0997   0.8245
 NS1  C5    C  C     0   0.112    8.5532   2.7062   1.2042
 NS1  C6    C  CH3   0  -0.733    7.5034   2.6278   2.2745
 NS1  C7    C  C1    0  -0.270    9.0904   1.6466   0.5940
 NS1  C8    C  CH2   0  -0.490    8.7644   0.1983   0.7843
 NS1  C9    C  CH2   0  -0.488    8.1572  -0.3983  -0.4976
 NS1  C10   C  C     0   0.108    7.8985  -1.8759  -0.4145
 NS1  C11   C  CH3   0  -0.732    9.1199  -2.7414  -0.3790
 NS1  C12   C  C1    0  -0.295    6.6344  -2.3381  -0.3849
 NS1  C13   C  C1    0  -0.237    6.2186  -3.7197  -0.3335
 NS1  C14   C  C1    0  -0.326    4.9244  -4.1003  -0.3134
 NS1  C15   C  C     0   0.118    4.4659  -5.4731  -0.3039
 NS1  C16   C  CH3   0  -0.750    5.4936  -6.5676  -0.3349
 NS1  C17   C  C1    0  -0.307    3.1473  -5.8041  -0.2809
 NS1  C18   C  C1    0  -0.252    2.0221  -4.9156  -0.2206
 NS1  C19   C  C1    0  -0.255    0.7389  -5.3491  -0.2387
 NS1  C20   C  C1    0  -0.304   -0.3796  -4.4585  -0.1458
 NS1  C21   C  C     0   0.116   -1.7010  -4.7768  -0.1830
 NS1  C22   C  CH3   0  -0.761   -2.2188  -6.1720  -0.3646
 NS1  C23   C  C1    0  -0.288   -2.6559  -3.7042  -0.0326
 NS1  C24   C  C1    0  -0.260   -4.0032  -3.8277  -0.0506
 NS1  C25   C  C1    0  -0.302   -4.8713  -2.6987   0.1292
 NS1  C26   C  C     0   0.117   -6.2290  -2.6839   0.1370
 NS1  C27   C  CH3   0  -0.760   -7.0752  -3.9047  -0.0631
 NS1  C28   C  C1    0  -0.294   -6.8887  -1.4128   0.3500
 NS1  C29   C  C1    0  -0.256   -8.2198  -1.2017   0.4025
 NS1  C30   C  C1    0  -0.293   -8.7869   0.1077   0.6311
 NS1  C31   C  C     0   0.103  -10.0912   0.4323   0.7030
 NS1  C32   C  CH3   0  -0.731  -11.2162  -0.5451   0.5560
 NS1  C33   C  CH2   0  -0.487  -10.4948   1.8600   0.9405
 NS1  C34   C  CH2   0  -0.492  -11.1235   2.5309  -0.2926
 NS1  C35   C  C1    0  -0.254  -11.5550   3.9312   0.0123
 NS1  C36   C  C     0   0.079  -11.0428   5.0707  -0.4604
 NS1  CM3   C  CH3   0  -0.720   -9.9111   5.1548  -1.4414
 NS1  CM4   C  CH3   0  -0.706  -11.5842   6.4016  -0.0245
 NS1  H1    H  HCH1  0   0.209    6.9579   6.5728  -1.8632
 NS1  HM11  H  HCH3  0   0.226    5.5438   6.5022   0.1810
 NS1  HM12  H  HCH3  0   0.211    6.3332   7.9556   0.7903
 NS1  HM13  H  HCH3  0   0.224    5.3281   8.0333  -0.6553
 NS1  HM21  H  HCH3  0   0.211    8.2498   9.0526  -0.6289
 NS1  HM22  H  HCH3  0   0.222    8.7392   8.2766  -2.1340
 NS1  HM23  H  HCH3  0   0.223    7.1610   9.0542  -2.0150
 NS1  H21   H  HCH2  0   0.213    9.2183   6.2213  -0.8852
 NS1  H22   H  HCH2  0   0.204    8.6555   6.8533   0.6479
 NS1  H31   H  HCH2  0   0.221    7.0132   4.9781   0.8203
 NS1  H32   H  HCH2  0   0.214    7.5274   4.3720  -0.7404
 NS1  H41   H  HCH2  0   0.226    9.8452   4.0501   0.1554
 NS1  H42   H  HCH2  0   0.220    9.3116   4.6389   1.7207
 NS1  H61   H  HCH3  0   0.233    7.8152   3.1942   3.1559
 NS1  H62   H  HCH3  0   0.238    6.5616   3.0697   1.9415
 NS1  H63   H  HCH3  0   0.242    7.2896   1.6106   2.5950
 NS1  H7    H  H     0   0.221    9.8455   1.8375  -0.1666
 NS1  H81   H  HCH2  0   0.236    9.6817  -0.3423   1.0371
 NS1  H82   H  HCH2  0   0.240    8.0721   0.0408   1.6132
 NS1  H91   H  HCH2  0   0.242    7.2295   0.1331  -0.7249
 NS1  H92   H  HCH2  0   0.233    8.8438  -0.2040  -1.3297
 NS1  H111  H  HCH3  0   0.247    9.7216  -2.5365   0.5097
 NS1  H112  H  HCH3  0   0.246    8.9075  -3.8079  -0.3831
 NS1  H113  H  HCH3  0   0.243    9.7608  -2.5292  -1.2383
 NS1  H12   H  H     0   0.231    5.8312  -1.6061  -0.4164
 NS1  H13   H  H     0   0.251    6.9897  -4.4785  -0.3244
 NS1  H14   H  H     0   0.241    4.1726  -3.3179  -0.3202
 NS1  H161  H  HCH3  0   0.243    6.1583  -6.5173   0.5303
 NS1  H162  H  HCH3  0   0.252    5.0231  -7.5496  -0.3335
 NS1  H163  H  HCH3  0   0.242    6.1257  -6.5023  -1.2232
 NS1  H17   H  H     0   0.237    2.9027  -6.8629  -0.3042
 NS1  H18   H  H     0   0.253    2.1947  -3.8464  -0.1481
 NS1  H19   H  H     0   0.249    0.5589  -6.4164  -0.3200
 NS1  H20   H  H     0   0.241   -0.1294  -3.4073  -0.0224
 NS1  H221  H  HCH3  0   0.246   -2.8230  -6.4791   0.4917
 NS1  H222  H  HCH3  0   0.246   -2.8645  -6.2347  -1.2431
 NS1  H223  H  HCH3  0   0.257   -1.4269  -6.9063  -0.4876
 NS1  H23   H  H     0   0.238   -2.2379  -2.7114   0.1162
 NS1  H24   H  H     0   0.255   -4.4437  -4.8064  -0.2041
 NS1  H25   H  H     0   0.237   -4.3676  -1.7472   0.2840
 NS1  H271  H  HCH3  0   0.244   -7.7635  -4.0458   0.7726
 NS1  H272  H  HCH3  0   0.246   -7.6866  -3.8127  -0.9634
 NS1  H273  H  HCH3  0   0.256   -6.4880  -4.8145  -0.1581
 NS1  H28   H  H     0   0.235   -6.2319  -0.5559   0.4809
 NS1  H29   H  H     0   0.246   -8.8981  -2.0381   0.2740
 NS1  H30   H  H     0   0.229   -8.0646   0.9110   0.7572
 NS1  H321  H  HCH3  0   0.242  -11.8987  -0.4660   1.4053
 NS1  H322  H  HCH3  0   0.246  -11.8103  -0.3337  -0.3362
 NS1  H323  H  HCH3  0   0.244  -10.8891  -1.5796   0.4876
 NS1  H331  H  HCH2  0   0.232  -11.2136   1.9019   1.7673
 NS1  H332  H  HCH2  0   0.240   -9.6256   2.4458   1.2492
 NS1  H341  H  HCH2  0   0.239  -10.4089   2.4987  -1.1170
 NS1  H342  H  HCH2  0   0.236  -11.9957   1.9547  -0.6169
 NS1  H351  H  H     0   0.222  -12.3692   4.0072   0.7302
 NS1  HM31  H  HCH3  0   0.235  -10.2297   5.6660  -2.3535
 NS1  HM32  H  HCH3  0   0.234   -9.0903   5.7475  -1.0297
 NS1  HM33  H  HCH3  0   0.239   -9.5090   4.1851  -1.7265
 NS1  HM41  H  HCH3  0   0.236  -12.3984   6.3001   0.6923
 NS1  HM42  H  HCH3  0   0.230  -10.8006   7.0087   0.4367
 NS1  HM43  H  HCH3  0   0.231  -11.9549   6.9740  -0.8790

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
 NS1  C1   CM1   single  1.526  0.020  1.526
 NS1  C1   CM2   single  1.525  0.020  1.525
 NS1  C1   C2    single  1.530  0.020  1.530
 NS1  C1   H1    single  0.970  0.020  1.090
 NS1  CM1  HM11  single  0.970  0.020  1.090
 NS1  CM1  HM12  single  0.970  0.020  1.090
 NS1  CM1  HM13  single  0.970  0.020  1.090
 NS1  CM2  HM21  single  0.970  0.020  1.090
 NS1  CM2  HM22  single  0.970  0.020  1.090
 NS1  CM2  HM23  single  0.970  0.020  1.090
 NS1  C2   C3    single  1.524  0.020  1.524
 NS1  C2   H21   single  0.970  0.020  1.090
 NS1  C2   H22   single  0.970  0.020  1.090
 NS1  C3   C4    single  1.531  0.020  1.531
 NS1  C3   H31   single  0.970  0.020  1.090
 NS1  C3   H32   single  0.970  0.020  1.090
 NS1  C4   C5    single  1.506  0.020  1.506
 NS1  C4   H41   single  0.970  0.020  1.090
 NS1  C4   H42   single  0.970  0.020  1.090
 NS1  C5   C6    single  1.501  0.020  1.501
 NS1  C5   C7    double  1.336  0.020  1.336
 NS1  C6   H61   single  0.970  0.020  1.090
 NS1  C6   H62   single  0.970  0.020  1.090
 NS1  C6   H63   single  0.970  0.020  1.090
 NS1  C7   C8    single  1.497  0.020  1.497
 NS1  C7   H7    single  0.930  0.020  1.080
 NS1  C8   C9    single  1.539  0.020  1.539
 NS1  C8   H81   single  0.970  0.020  1.090
 NS1  C8   H82   single  0.970  0.020  1.090
 NS1  C9   C10   single  1.502  0.020  1.502
 NS1  C9   H91   single  0.970  0.020  1.090
 NS1  C9   H92   single  0.970  0.020  1.090
 NS1  C10  C11   single  1.497  0.020  1.497
 NS1  C10  C12   double  1.346  0.020  1.346
 NS1  C11  H111  single  0.970  0.020  1.090
 NS1  C11  H112  single  0.970  0.020  1.090
 NS1  C11  H113  single  0.970  0.020  1.090
 NS1  C12  C13   single  1.444  0.020  1.444
 NS1  C12  H12   single  0.930  0.020  1.080
 NS1  C13  C14   double  1.349  0.020  1.349
 NS1  C13  H13   single  0.930  0.020  1.080
 NS1  C14  C15   single  1.447  0.020  1.447
 NS1  C14  H14   single  0.930  0.020  1.080
 NS1  C15  C16   single  1.502  0.020  1.502
 NS1  C15  C17   double  1.360  0.020  1.360
 NS1  C16  H161  single  0.970  0.020  1.090
 NS1  C16  H162  single  0.970  0.020  1.090
 NS1  C16  H163  single  0.970  0.020  1.090
 NS1  C17  C18   single  1.435  0.020  1.435
 NS1  C17  H17   single  0.930  0.020  1.080
 NS1  C18  C19   double  1.355  0.020  1.355
 NS1  C18  H18   single  0.930  0.020  1.080
 NS1  C19  C20   single  1.433  0.020  1.433
 NS1  C19  H19   single  0.930  0.020  1.080
 NS1  C20  C21   double  1.360  0.020  1.360
 NS1  C20  H20   single  0.930  0.020  1.080
 NS1  C21  C22   single  1.499  0.020  1.499
 NS1  C21  C23   single  1.444  0.020  1.444
 NS1  C22  H221  single  0.970  0.020  1.090
 NS1  C22  H222  single  0.970  0.020  1.090
 NS1  C22  H223  single  0.970  0.020  1.090
 NS1  C23  C24   double  1.353  0.020  1.353
 NS1  C23  H23   single  0.930  0.020  1.080
 NS1  C24  C25   single  1.436  0.020  1.436
 NS1  C24  H24   single  0.930  0.020  1.080
 NS1  C25  C26   double  1.358  0.020  1.358
 NS1  C25  H25   single  0.930  0.020  1.080
 NS1  C26  C27   single  1.499  0.020  1.499
 NS1  C26  C28   single  1.448  0.020  1.448
 NS1  C27  H271  single  0.970  0.020  1.090
 NS1  C27  H272  single  0.970  0.020  1.090
 NS1  C27  H273  single  0.970  0.020  1.090
 NS1  C28  C29   double  1.349  0.020  1.349
 NS1  C28  H28   single  0.930  0.020  1.080
 NS1  C29  C30   single  1.445  0.020  1.445
 NS1  C29  H29   single  0.930  0.020  1.080
 NS1  C30  C31   double  1.346  0.020  1.346
 NS1  C30  H30   single  0.930  0.020  1.080
 NS1  C31  C32   single  1.497  0.020  1.497
 NS1  C31  C33   single  1.503  0.020  1.503
 NS1  C32  H321  single  0.970  0.020  1.090
 NS1  C32  H322  single  0.970  0.020  1.090
 NS1  C32  H323  single  0.970  0.020  1.090
 NS1  C33  C34   single  1.538  0.020  1.538
 NS1  C33  H331  single  0.970  0.020  1.090
 NS1  C33  H332  single  0.970  0.020  1.090
 NS1  C34  C35   single  1.497  0.020  1.497
 NS1  C34  H341  single  0.970  0.020  1.090
 NS1  C34  H342  single  0.970  0.020  1.090
 NS1  C35  C36   double  1.336  0.020  1.336
 NS1  C35  H351  single  0.930  0.020  1.080
 NS1  C36  CM3   single  1.500  0.020  1.500
 NS1  C36  CM4   single  1.502  0.020  1.502
 NS1  CM3  HM31  single  0.970  0.020  1.090
 NS1  CM3  HM32  single  0.970  0.020  1.090
 NS1  CM3  HM33  single  0.970  0.020  1.090
 NS1  CM4  HM41  single  0.970  0.020  1.090
 NS1  CM4  HM42  single  0.970  0.020  1.090
 NS1  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
 NS1  H1    C1   C2    107.75  3.000
 NS1  H1    C1   CM2   107.95  3.000
 NS1  C2    C1   CM2   110.33  3.000
 NS1  H1    C1   CM1   108.10  3.000
 NS1  C2    C1   CM1   112.26  3.000
 NS1  CM2   C1   CM1   110.31  3.000
 NS1  HM13  CM1  HM12  107.55  3.000
 NS1  HM13  CM1  HM11  107.34  3.000
 NS1  HM12  CM1  HM11  107.63  3.000
 NS1  HM13  CM1  C1    111.02  3.000
 NS1  HM12  CM1  C1    110.73  3.000
 NS1  HM11  CM1  C1    112.35  3.000
 NS1  HM23  CM2  HM22  107.76  3.000
 NS1  HM23  CM2  HM21  107.57  3.000
 NS1  HM22  CM2  HM21  107.58  3.000
 NS1  HM23  CM2  C1    111.39  3.000
 NS1  HM22  CM2  C1    111.45  3.000
 NS1  HM21  CM2  C1    110.90  3.000
 NS1  H22   C2   H21   106.00  3.000
 NS1  H22   C2   C3    109.43  3.000
 NS1  H21   C2   C3    108.82  3.000
 NS1  H22   C2   C1    108.91  3.000
 NS1  H21   C2   C1    108.59  3.000
 NS1  C3    C2   C1    114.73  3.000
 NS1  H32   C3   H31   106.37  3.000
 NS1  H32   C3   C4    109.05  3.000
 NS1  H31   C3   C4    109.36  3.000
 NS1  H32   C3   C2    109.55  3.000
 NS1  H31   C3   C2    109.87  3.000
 NS1  C4    C3   C2    112.46  3.000
 NS1  H42   C4   H41   106.54  3.000
 NS1  H42   C4   C5    109.54  3.000
 NS1  H41   C4   C5    109.68  3.000
 NS1  H42   C4   C3    108.56  3.000
 NS1  H41   C4   C3    109.04  3.000
 NS1  C5    C4   C3    113.26  3.000
 NS1  C7    C5   C6    124.44  3.000
 NS1  C7    C5   C4    120.29  3.000
 NS1  C6    C5   C4    115.27  3.000
 NS1  H63   C6   H62   107.38  3.000
 NS1  H63   C6   H61   107.64  3.000
 NS1  H62   C6   H61   106.38  3.000
 NS1  H63   C6   C5    113.36  3.000
 NS1  H62   C6   C5    111.37  3.000
 NS1  H61   C6   C5    110.38  3.000
 NS1  H7    C7   C8    114.18  3.000
 NS1  H7    C7   C5    117.33  3.000
 NS1  C8    C7   C5    128.47  3.000
 NS1  H82   C8   H81   106.56  3.000
 NS1  H82   C8   C9    109.05  3.000
 NS1  H81   C8   C9    109.37  3.000
 NS1  H82   C8   C7    111.98  3.000
 NS1  H81   C8   C7    108.96  3.000
 NS1  C9    C8   C7    110.81  3.000
 NS1  H92   C9   H91   106.71  3.000
 NS1  H92   C9   C10   108.91  3.000
 NS1  H91   C9   C10   110.09  3.000
 NS1  H92   C9   C8    108.45  3.000
 NS1  H91   C9   C8    108.64  3.000
 NS1  C10   C9   C8    113.78  3.000
 NS1  C12   C10  C11   124.54  3.000
 NS1  C12   C10  C9    120.04  3.000
 NS1  C11   C10  C9    115.43  3.000
 NS1  H113  C11  H112  107.58  3.000
 NS1  H113  C11  H111  106.27  3.000
 NS1  H112  C11  H111  107.13  3.000
 NS1  H113  C11  C10   110.33  3.000
 NS1  H112  C11  C10   114.05  3.000
 NS1  H111  C11  C10   111.11  3.000
 NS1  H12   C12  C13   115.63  3.000
 NS1  H12   C12  C10   117.51  3.000
 NS1  C13   C12  C10   126.85  3.000
 NS1  H13   C13  C14   119.06  3.000
 NS1  H13   C13  C12   117.79  3.000
 NS1  C14   C13  C12   123.15  3.000
 NS1  H14   C14  C15   117.67  3.000
 NS1  H14   C14  C13   117.46  3.000
 NS1  C15   C14  C13   124.86  3.000
 NS1  C17   C15  C16   119.12  3.000
 NS1  C17   C15  C14   122.56  3.000
 NS1  C16   C15  C14   118.32  3.000
 NS1  H163  C16  H162  107.76  3.000
 NS1  H163  C16  H161  106.82  3.000
 NS1  H162  C16  H161  107.67  3.000
 NS1  H163  C16  C15   111.67  3.000
 NS1  H162  C16  C15   111.19  3.000
 NS1  H161  C16  C15   111.51  3.000
 NS1  H17   C17  C18   115.32  3.000
 NS1  H17   C17  C15   117.06  3.000
 NS1  C18   C17  C15   127.62  3.000
 NS1  H18   C18  C19   117.83  3.000
 NS1  H18   C18  C17   119.21  3.000
 NS1  C19   C18  C17   122.96  3.000
 NS1  H19   C19  C20   119.12  3.000
 NS1  H19   C19  C18   118.22  3.000
 NS1  C20   C19  C18   122.66  3.000
 NS1  H20   C20  C21   116.93  3.000
 NS1  H20   C20  C19   115.38  3.000
 NS1  C21   C20  C19   127.69  3.000
 NS1  C23   C21  C22   118.40  3.000
 NS1  C23   C21  C20   117.77  3.000
 NS1  C22   C21  C20   123.83  3.000
 NS1  H223  C22  H222  107.51  3.000
 NS1  H223  C22  H221  107.57  3.000
 NS1  H222  C22  H221  106.71  3.000
 NS1  H223  C22  C21   113.01  3.000
 NS1  H222  C22  C21   110.80  3.000
 NS1  H221  C22  C21   110.96  3.000
 NS1  H23   C23  C24   117.90  3.000
 NS1  H23   C23  C21   115.99  3.000
 NS1  C24   C23  C21   126.10  3.000
 NS1  H24   C24  C25   118.82  3.000
 NS1  H24   C24  C23   119.27  3.000
 NS1  C25   C24  C23   121.91  3.000
 NS1  H25   C25  C26   116.92  3.000
 NS1  H25   C25  C24   115.20  3.000
 NS1  C26   C25  C24   127.88  3.000
 NS1  C28   C26  C27   118.52  3.000
 NS1  C28   C26  C25   117.77  3.000
 NS1  C27   C26  C25   123.71  3.000
 NS1  H273  C27  H272  107.50  3.000
 NS1  H273  C27  H271  107.41  3.000
 NS1  H272  C27  H271  106.80  3.000
 NS1  H273  C27  C26   112.85  3.000
 NS1  H272  C27  C26   110.95  3.000
 NS1  H271  C27  C26   111.05  3.000
 NS1  H28   C28  C29   117.90  3.000
 NS1  H28   C28  C26   115.74  3.000
 NS1  C29   C28  C26   126.36  3.000
 NS1  H29   C29  C30   118.17  3.000
 NS1  H29   C29  C28   119.47  3.000
 NS1  C30   C29  C28   122.36  3.000
 NS1  H30   C30  C31   117.34  3.000
 NS1  H30   C30  C29   115.27  3.000
 NS1  C31   C30  C29   127.39  3.000
 NS1  C33   C31  C32   115.71  3.000
 NS1  C33   C31  C30   119.86  3.000
 NS1  C32   C31  C30   124.43  3.000
 NS1  H323  C32  H322  107.24  3.000
 NS1  H323  C32  H321  107.81  3.000
 NS1  H322  C32  H321  106.33  3.000
 NS1  H323  C32  C31   113.65  3.000
 NS1  H322  C32  C31   111.25  3.000
 NS1  H321  C32  C31   110.23  3.000
 NS1  H332  C33  H331  106.74  3.000
 NS1  H332  C33  C34   108.53  3.000
 NS1  H331  C33  C34   108.66  3.000
 NS1  H332  C33  C31   109.90  3.000
 NS1  H331  C33  C31   109.37  3.000
 NS1  C34   C33  C31   113.42  3.000
 NS1  H342  C34  H341  106.40  3.000
 NS1  H342  C34  C35   108.85  3.000
 NS1  H341  C34  C35   111.73  3.000
 NS1  H342  C34  C33   109.49  3.000
 NS1  H341  C34  C33   108.97  3.000
 NS1  C35   C34  C33   111.26  3.000
 NS1  H351  C35  C36   117.45  3.000
 NS1  H351  C35  C34   114.55  3.000
 NS1  C36   C35  C34   127.98  3.000
 NS1  CM4   C36  CM3   114.34  3.000
 NS1  CM4   C36  C35   121.01  3.000
 NS1  CM3   C36  C35   124.65  3.000
 NS1  HM33  CM3  HM32  107.73  3.000
 NS1  HM33  CM3  HM31  107.81  3.000
 NS1  HM32  CM3  HM31  106.24  3.000
 NS1  HM33  CM3  C36   113.60  3.000
 NS1  HM32  CM3  C36   110.53  3.000
 NS1  HM31  CM3  C36   110.62  3.000
 NS1  HM43  CM4  HM42  106.38  3.000
 NS1  HM43  CM4  HM41  108.03  3.000
 NS1  HM42  CM4  HM41  108.04  3.000
 NS1  HM43  CM4  C36   111.07  3.000
 NS1  HM42  CM4  C36   110.87  3.000
 NS1  HM41  CM4  C36   112.20  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
 NS1  Var_01  C8    C7   C5   C4   -177.29   0.0  2
 NS1  Var_02  C13   C12  C10  C9    178.68   0.0  2
 NS1  Var_03  C15   C14  C13  C12   177.98   0.0  2
 NS1  Var_04  C18   C17  C15  C14    -2.12   0.0  2
 NS1  Var_05  C20   C19  C18  C17   178.45   0.0  2
 NS1  Var_06  C22   C21  C20  C19    -1.41   0.0  2
 NS1  Var_07  C25   C24  C23  C21   179.00   0.0  2
 NS1  Var_08  C27   C26  C25  C24    -0.59   0.0  2
 NS1  Var_09  C30   C29  C28  C26   179.50   0.0  2
 NS1  Var_10  C32   C31  C30  C29     0.16   0.0  2
 NS1  Var_11  CM3   C36  C35  C34     1.17   0.0  2
 NS1  Var_12  C4    C3   C2   C1    177.43  30.0  3
 NS1  Var_13  C3    C2   C1   CM1    62.95  30.0  3
 NS1  Var_14  C5    C4   C3   C2   -179.08  30.0  3
 NS1  Var_15  C6    C5   C4   C3    -66.38  30.0  3
 NS1  Var_16  C9    C8   C7   C5    114.93  30.0  3
 NS1  Var_17  C10   C9   C8   C7    175.71  30.0  3
 NS1  Var_18  C11   C10  C9   C8    -69.41  30.0  3
 NS1  Var_19  C14   C13  C12  C10  -179.64  30.0  2
 NS1  Var_20  C16   C15  C14  C13    -0.77  30.0  2
 NS1  Var_21  C19   C18  C17  C15   178.15  30.0  2
 NS1  Var_22  C21   C20  C19  C18   178.43  30.0  2
 NS1  Var_23  C24   C23  C21  C20   179.61  30.0  2
 NS1  Var_24  C26   C25  C24  C23  -179.80  30.0  2
 NS1  Var_25  C29   C28  C26  C25  -179.36  30.0  2
 NS1  Var_26  C31   C30  C29  C28  -179.97  30.0  2
 NS1  Var_27  C34   C33  C31  C30   109.11  30.0  3
 NS1  Var_28  C35   C34  C33  C31   177.80  30.0  3
 NS1  Var_29  C36   C35  C34  C33   112.06  30.0  3
 NS1  Var_30  HM21  CM2  C1   CM1    63.25  30.0  3
 NS1  Var_31  HM11  CM1  C1   CM2   175.43  30.0  3
 NS1  Var_32  H61   C6   C5   C4    -53.36  30.0  3
 NS1  Var_33  H111  C11  C10  C9     62.51  30.0  3
 NS1  Var_34  H161  C16  C15  C14    60.35  30.0  3
 NS1  Var_35  H221  C22  C21  C20   119.58  30.0  3
 NS1  Var_36  H271  C27  C26  C25   123.99  30.0  3
 NS1  Var_37  H321  C32  C31  C30   127.29  30.0  3
 NS1  Var_38  HM31  CM3  C36  C35   119.77  30.0  3
 NS1  Var_39  HM41  CM4  C36  C35     0.37  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
 NS1  plan-1   C26   0.020
 NS1  plan-1   C28   0.020
 NS1  plan-1   C29   0.020
 NS1  plan-1   C30   0.020
 NS1  plan-1   H28   0.020
 NS1  plan-1   H29   0.020
 NS1  plan-2   C29   0.020
 NS1  plan-2   C30   0.020
 NS1  plan-2   C31   0.020
 NS1  plan-2   C32   0.020
 NS1  plan-2   C33   0.020
 NS1  plan-2   H30   0.020
 NS1  plan-3   C34   0.020
 NS1  plan-3   C35   0.020
 NS1  plan-3   C36   0.020
 NS1  plan-3   CM3   0.020
 NS1  plan-3   CM4   0.020
 NS1  plan-3   H351  0.020
 NS1  plan-4   C4    0.020
 NS1  plan-4   C5    0.020
 NS1  plan-4   C6    0.020
 NS1  plan-4   C7    0.020
 NS1  plan-4   C8    0.020
 NS1  plan-4   H7    0.020
 NS1  plan-5   C9    0.020
 NS1  plan-5   C10   0.020
 NS1  plan-5   C11   0.020
 NS1  plan-5   C12   0.020
 NS1  plan-5   C13   0.020
 NS1  plan-5   H12   0.020
 NS1  plan-6   C12   0.020
 NS1  plan-6   C13   0.020
 NS1  plan-6   C14   0.020
 NS1  plan-6   C15   0.020
 NS1  plan-6   H13   0.020
 NS1  plan-6   H14   0.020
 NS1  plan-7   C14   0.020
 NS1  plan-7   C15   0.020
 NS1  plan-7   C16   0.020
 NS1  plan-7   C17   0.020
 NS1  plan-7   C18   0.020
 NS1  plan-7   H17   0.020
 NS1  plan-8   C17   0.020
 NS1  plan-8   C18   0.020
 NS1  plan-8   C19   0.020
 NS1  plan-8   C20   0.020
 NS1  plan-8   H18   0.020
 NS1  plan-8   H19   0.020
 NS1  plan-9   C19   0.020
 NS1  plan-9   C20   0.020
 NS1  plan-9   C21   0.020
 NS1  plan-9   C22   0.020
 NS1  plan-9   C23   0.020
 NS1  plan-9   H20   0.020
 NS1  plan-10  C21   0.020
 NS1  plan-10  C23   0.020
 NS1  plan-10  C24   0.020
 NS1  plan-10  C25   0.020
 NS1  plan-10  H23   0.020
 NS1  plan-10  H24   0.020
 NS1  plan-11  C24   0.020
 NS1  plan-11  C25   0.020
 NS1  plan-11  C26   0.020
 NS1  plan-11  C27   0.020
 NS1  plan-11  C28   0.020
 NS1  plan-11  H25   0.020

