# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 20:13:00 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
#
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
 16C  16C  N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexadecanamide  ligand  105  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_16C
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
 16C  O19   O  O     0  -0.497   -0.6514    4.0094   1.3095
 16C  C19   C  C     0   0.558   -0.1180    4.6629   0.4236
 16C  N2    N  NH1   0  -0.639   -0.5126    5.9062   0.0902
 16C  C2    C  CH1   0  -0.163   -1.6248    6.5977   0.7025
 16C  C1    C  CH2   0  -0.147   -1.1632    7.9293   1.2716
 16C  O1    O  OH1   0  -0.675   -0.6761    8.7266   0.2155
 16C  C3    C  CH1   0   0.013   -2.8001    6.7461  -0.2943
 16C  C4    C  C1    0  -0.253   -3.2051    5.4142  -0.8593
 16C  C5    C  C1    0  -0.207   -4.4265    4.8916  -0.8259
 16C  C6    C  CH2   0  -0.478   -4.7852    3.5568  -1.3979
 16C  C7    C  CH2   0  -0.415   -5.3596    2.5974  -0.3545
 16C  C8    C  CH2   0  -0.414   -5.7119    1.2400  -0.9490
 16C  C9    C  CH2   0  -0.413   -6.3916    0.2923   0.0323
 16C  C10   C  CH2   0  -0.411   -6.7020   -1.0635  -0.5906
 16C  C11   C  CH2   0  -0.413   -7.4635   -2.0131   0.3251
 16C  C12   C  CH2   0  -0.411   -7.7586   -3.3516  -0.3413
 16C  C13   C  CH2   0  -0.413   -8.5711   -4.3102   0.5189
 16C  C14   C  CH2   0  -0.411   -8.8628   -5.6287  -0.1879
 16C  C15   C  CH2   0  -0.412   -9.6977   -6.5990   0.6373
 16C  C16   C  CH2   0  -0.406   -9.9887   -7.9028  -0.0961
 16C  C17   C  CH2   0  -0.420  -10.8315   -8.8820   0.7109
 16C  C18   C  CH3   0  -0.661  -11.1153  -10.1746  -0.0424
 16C  O3    O  OH1   0  -0.657   -3.8635    7.4465   0.2991
 16C  C20   C  CH2   0  -0.577    1.0187    4.1036  -0.4046
 16C  C21   C  CH2   0  -0.415    2.0326    3.3252   0.4254
 16C  C22   C  CH2   0  -0.415    3.0754    2.6236  -0.4344
 16C  C23   C  CH2   0  -0.412    4.0933    1.8473   0.3919
 16C  C24   C  CH2   0  -0.412    5.1104    1.0921  -0.4542
 16C  C25   C  CH2   0  -0.412    6.1213    0.3136   0.3787
 16C  C26   C  CH2   0  -0.412    7.1283   -0.4623  -0.4612
 16C  C27   C  CH2   0  -0.412    8.1311   -1.2467   0.3759
 16C  C28   C  CH2   0  -0.412    9.1320   -2.0341  -0.4607
 16C  C29   C  CH2   0  -0.412   10.1275   -2.8251   0.3792
 16C  C30   C  CH2   0  -0.411   11.1248   -3.6194  -0.4552
 16C  C31   C  CH2   0  -0.411   12.1132   -4.4174   0.3864
 16C  C32   C  CH2   0  -0.406   13.1074   -5.2170  -0.4466
 16C  C33   C  CH2   0  -0.419   14.0873   -6.0256   0.3953
 16C  C34   C  CH3   0  -0.663   15.0733   -6.8248  -0.4459
 16C  HN2   H  HNH1  0   0.395    0.0000    6.3975  -0.6251
 16C  H2    H  HCH1  0   0.267   -1.9665    5.9822   1.5386
 16C  H11   H  HCH2  0   0.206   -1.9960    8.4097   1.7953
 16C  H12   H  HCH2  0   0.215   -0.3852    7.7280   2.0179
 16C  HO1   H  HOH1  0   0.460   -0.2866    9.5223   0.5880
 16C  H3    H  HCH1  0   0.243   -2.4599    7.3744  -1.1261
 16C  H4    H  H     0   0.238   -2.4131    4.8590  -1.3523
 16C  H5    H  H     0   0.228   -5.2408    5.4391  -0.3573
 16C  H61   H  HCH2  0   0.226   -5.5307    3.6889  -2.1903
 16C  H62   H  HCH2  0   0.225   -3.9076    3.1061  -1.8710
 16C  H71   H  HCH2  0   0.216   -4.6376    2.4703   0.4579
 16C  H72   H  HCH2  0   0.212   -6.2523    3.0448   0.0957
 16C  H81   H  HCH2  0   0.208   -6.3690    1.3842  -1.8138
 16C  H82   H  HCH2  0   0.210   -4.8019    0.7700  -1.3377
 16C  H91   H  HCH2  0   0.208   -5.7578    0.1561   0.9152
 16C  H92   H  HCH2  0   0.207   -7.3197    0.7501   0.3922
 16C  H101  H  HCH2  0   0.205   -7.2847   -0.9103  -1.5061
 16C  H102  H  HCH2  0   0.207   -5.7666   -1.5375  -0.9083
 16C  H111  H  HCH2  0   0.207   -6.8928   -2.1785   1.2455
 16C  H112  H  HCH2  0   0.206   -8.4047   -1.5438   0.6330
 16C  H121  H  HCH2  0   0.205   -8.2947   -3.1710  -1.2801
 16C  H122  H  HCH2  0   0.207   -6.8144   -3.8303  -0.6246
 16C  H131  H  HCH2  0   0.206   -8.0380   -4.5079   1.4555
 16C  H132  H  HCH2  0   0.206   -9.5155   -3.8331   0.8038
 16C  H141  H  HCH2  0   0.206   -9.3795   -5.4215  -1.1318
 16C  H142  H  HCH2  0   0.206   -7.9168   -6.1084  -0.4636
 16C  H151  H  HCH2  0   0.206   -9.1809   -6.8182   1.5783
 16C  H152  H  HCH2  0   0.206  -10.6430   -6.1201   0.9163
 16C  H161  H  HCH2  0   0.205  -10.4993   -7.6791  -1.0396
 16C  H162  H  HCH2  0   0.206   -9.0429   -8.3821  -0.3735
 16C  H171  H  HCH2  0   0.210  -10.3204   -9.1103   1.6514
 16C  H172  H  HCH2  0   0.210  -11.7758   -8.4033   0.9885
 16C  H181  H  HCH3  0   0.225  -11.7176  -10.8636   0.5509
 16C  H182  H  HCH3  0   0.215  -11.6553   -9.9780  -0.9707
 16C  H183  H  HCH3  0   0.215  -10.1883  -10.6877  -0.3064
 16C  HO3   H  HOH1  0   0.447   -4.2017    6.9248   1.0362
 16C  H201  H  HCH2  0   0.247    1.5181    4.8926  -0.9723
 16C  H202  H  HCH2  0   0.262    0.5668    3.4354  -1.1463
 16C  H211  H  HCH2  0   0.223    1.5098    2.5838   1.0340
 16C  H212  H  HCH2  0   0.222    2.5309    4.0046   1.1243
 16C  H221  H  HCH2  0   0.211    3.5967    3.3566  -1.0597
 16C  H222  H  HCH2  0   0.210    2.5703    1.9391  -1.1251
 16C  H231  H  HCH2  0   0.207    3.5659    1.1381   1.0397
 16C  H232  H  HCH2  0   0.208    4.6181    2.5370   1.0623
 16C  H241  H  HCH2  0   0.207    5.6405    1.7973  -1.1042
 16C  H242  H  HCH2  0   0.206    4.5835    0.4016  -1.1223
 16C  H251  H  HCH2  0   0.206    5.5879   -0.3820   1.0366
 16C  H252  H  HCH2  0   0.206    6.6561    1.0050   1.0396
 16C  H261  H  HCH2  0   0.206    7.6664    0.2316  -1.1168
 16C  H262  H  HCH2  0   0.206    6.5925   -1.1513  -1.1239
 16C  H271  H  HCH2  0   0.206    7.5913   -1.9349   1.0362
 16C  H272  H  HCH2  0   0.206    8.6716   -0.5573   1.0343
 16C  H281  H  HCH2  0   0.206    9.6765   -1.3466  -1.1177
 16C  H282  H  HCH2  0   0.206    8.5910   -2.7205  -1.1219
 16C  H291  H  HCH2  0   0.206    9.5814   -3.5097   1.0381
 16C  H292  H  HCH2  0   0.206   10.6710   -2.1391   1.0388
 16C  H301  H  HCH2  0   0.206   11.6752   -2.9354  -1.1110
 16C  H302  H  HCH2  0   0.206   10.5805   -4.3019  -1.1176
 16C  H311  H  HCH2  0   0.206   11.5612   -5.0991   1.0433
 16C  H312  H  HCH2  0   0.206   12.6595   -3.7355   1.0479
 16C  H321  H  HCH2  0   0.205   13.6660   -4.5358  -1.0985
 16C  H322  H  HCH2  0   0.205   12.5608   -5.8938  -1.1132
 16C  H331  H  HCH2  0   0.210   13.5285   -6.7034   1.0484
 16C  H332  H  HCH2  0   0.210   14.6364   -5.3503   1.0588
 16C  H341  H  HCH3  0   0.226   15.7525   -7.4077   0.1773
 16C  H342  H  HCH3  0   0.215   14.5548   -7.5201  -1.1091
 16C  H343  H  HCH3  0   0.216   15.6813   -6.1677  -1.0702

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
 16C  O19  C19   double  1.223  0.020  1.223
 16C  C19  N2    single  1.346  0.020  1.346
 16C  C19  C20   single  1.514  0.020  1.514
 16C  N2   C2    single  1.446  0.020  1.446
 16C  N2   HN2   single  0.860  0.020  1.020
 16C  C2   C1    single  1.520  0.020  1.520
 16C  C2   C3    single  1.548  0.020  1.548
 16C  C2   H2    single  0.970  0.020  1.090
 16C  C1   O1    single  1.410  0.020  1.410
 16C  C1   H11   single  0.970  0.020  1.090
 16C  C1   H12   single  0.970  0.020  1.090
 16C  O1   HO1   single  0.850  0.020  0.980
 16C  C3   C4    single  1.502  0.020  1.502
 16C  C3   O3    single  1.405  0.020  1.405
 16C  C3   H3    single  0.970  0.020  1.090
 16C  C4   C5    double  1.329  0.020  1.329
 16C  C4   H4    single  0.930  0.020  1.080
 16C  C5   C6    single  1.496  0.020  1.496
 16C  C5   H5    single  0.930  0.020  1.080
 16C  C6   C7    single  1.529  0.020  1.529
 16C  C6   H61   single  0.970  0.020  1.090
 16C  C6   H62   single  0.970  0.020  1.090
 16C  C7   C8    single  1.523  0.020  1.523
 16C  C7   H71   single  0.970  0.020  1.090
 16C  C7   H72   single  0.970  0.020  1.090
 16C  C8   C9    single  1.524  0.020  1.524
 16C  C8   H81   single  0.970  0.020  1.090
 16C  C8   H82   single  0.970  0.020  1.090
 16C  C9   C10   single  1.524  0.020  1.524
 16C  C9   H91   single  0.970  0.020  1.090
 16C  C9   H92   single  0.970  0.020  1.090
 16C  C10  C11   single  1.523  0.020  1.523
 16C  C10  H101  single  0.970  0.020  1.090
 16C  C10  H102  single  0.970  0.020  1.090
 16C  C11  C12   single  1.524  0.020  1.524
 16C  C11  H111  single  0.970  0.020  1.090
 16C  C11  H112  single  0.970  0.020  1.090
 16C  C12  C13   single  1.523  0.020  1.523
 16C  C12  H121  single  0.970  0.020  1.090
 16C  C12  H122  single  0.970  0.020  1.090
 16C  C13  C14   single  1.524  0.020  1.524
 16C  C13  H131  single  0.970  0.020  1.090
 16C  C13  H132  single  0.970  0.020  1.090
 16C  C14  C15   single  1.523  0.020  1.523
 16C  C14  H141  single  0.970  0.020  1.090
 16C  C14  H142  single  0.970  0.020  1.090
 16C  C15  C16   single  1.524  0.020  1.524
 16C  C15  H151  single  0.970  0.020  1.090
 16C  C15  H152  single  0.970  0.020  1.090
 16C  C16  C17   single  1.523  0.020  1.523
 16C  C16  H161  single  0.970  0.020  1.090
 16C  C16  H162  single  0.970  0.020  1.090
 16C  C17  C18   single  1.523  0.020  1.523
 16C  C17  H171  single  0.970  0.020  1.090
 16C  C17  H172  single  0.970  0.020  1.090
 16C  C18  H181  single  0.970  0.020  1.090
 16C  C18  H182  single  0.970  0.020  1.090
 16C  C18  H183  single  0.970  0.020  1.090
 16C  O3   HO3   single  0.850  0.020  0.980
 16C  C20  C21   single  1.524  0.020  1.524
 16C  C20  H201  single  0.970  0.020  1.090
 16C  C20  H202  single  0.970  0.020  1.090
 16C  C21  C22   single  1.523  0.020  1.523
 16C  C21  H211  single  0.970  0.020  1.090
 16C  C21  H212  single  0.970  0.020  1.090
 16C  C22  C23   single  1.524  0.020  1.524
 16C  C22  H221  single  0.970  0.020  1.090
 16C  C22  H222  single  0.970  0.020  1.090
 16C  C23  C24   single  1.523  0.020  1.523
 16C  C23  H231  single  0.970  0.020  1.090
 16C  C23  H232  single  0.970  0.020  1.090
 16C  C24  C25   single  1.524  0.020  1.524
 16C  C24  H241  single  0.970  0.020  1.090
 16C  C24  H242  single  0.970  0.020  1.090
 16C  C25  C26   single  1.524  0.020  1.524
 16C  C25  H251  single  0.970  0.020  1.090
 16C  C25  H252  single  0.970  0.020  1.090
 16C  C26  C27   single  1.524  0.020  1.524
 16C  C26  H261  single  0.970  0.020  1.090
 16C  C26  H262  single  0.970  0.020  1.090
 16C  C27  C28   single  1.524  0.020  1.524
 16C  C27  H271  single  0.970  0.020  1.090
 16C  C27  H272  single  0.970  0.020  1.090
 16C  C28  C29   single  1.524  0.020  1.524
 16C  C28  H281  single  0.970  0.020  1.090
 16C  C28  H282  single  0.970  0.020  1.090
 16C  C29  C30   single  1.524  0.020  1.524
 16C  C29  H291  single  0.970  0.020  1.090
 16C  C29  H292  single  0.970  0.020  1.090
 16C  C30  C31   single  1.524  0.020  1.524
 16C  C30  H301  single  0.970  0.020  1.090
 16C  C30  H302  single  0.970  0.020  1.090
 16C  C31  C32   single  1.524  0.020  1.524
 16C  C31  H311  single  0.970  0.020  1.090
 16C  C31  H312  single  0.970  0.020  1.090
 16C  C32  C33   single  1.524  0.020  1.524
 16C  C32  H321  single  0.970  0.020  1.090
 16C  C32  H322  single  0.970  0.020  1.090
 16C  C33  C34   single  1.523  0.020  1.523
 16C  C33  H331  single  0.970  0.020  1.090
 16C  C33  H332  single  0.970  0.020  1.090
 16C  C34  H341  single  0.970  0.020  1.090
 16C  C34  H342  single  0.970  0.020  1.090
 16C  C34  H343  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
 16C  C20   C19  N2    115.20  3.000
 16C  C20   C19  O19   121.76  3.000
 16C  N2    C19  O19   123.01  3.000
 16C  HN2   N2   C2    117.30  3.000
 16C  HN2   N2   C19   118.48  3.000
 16C  C2    N2   C19   124.22  3.000
 16C  H2    C2   C3    108.01  3.000
 16C  H2    C2   C1    107.57  3.000
 16C  C3    C2   C1    112.81  3.000
 16C  H2    C2   N2    107.17  3.000
 16C  C3    C2   N2    110.92  3.000
 16C  C1    C2   N2    110.12  3.000
 16C  H12   C1   H11   107.13  3.000
 16C  H12   C1   O1    111.62  3.000
 16C  H11   C1   O1    111.89  3.000
 16C  H12   C1   C2    108.03  3.000
 16C  H11   C1   C2    109.42  3.000
 16C  O1    C1   C2    108.66  3.000
 16C  HO1   O1   C1    108.53  3.000
 16C  H3    C3   O3    105.64  3.000
 16C  H3    C3   C4    107.84  3.000
 16C  O3    C3   C4    113.37  3.000
 16C  H3    C3   C2    107.92  3.000
 16C  O3    C3   C2    110.51  3.000
 16C  C4    C3   C2    111.21  3.000
 16C  H4    C4   C5    118.73  3.000
 16C  H4    C4   C3    115.31  3.000
 16C  C5    C4   C3    125.94  3.000
 16C  H5    C5   C6    115.75  3.000
 16C  H5    C5   C4    120.07  3.000
 16C  C6    C5   C4    124.18  3.000
 16C  H62   C6   H61   106.42  3.000
 16C  H62   C6   C7    109.74  3.000
 16C  H61   C6   C7    108.26  3.000
 16C  H62   C6   C5    109.91  3.000
 16C  H61   C6   C5    109.40  3.000
 16C  C7    C6   C5    112.89  3.000
 16C  H72   C7   H71   106.26  3.000
 16C  H72   C7   C8    109.63  3.000
 16C  H71   C7   C8    109.81  3.000
 16C  H72   C7   C6    109.28  3.000
 16C  H71   C7   C6    109.36  3.000
 16C  C8    C7   C6    112.31  3.000
 16C  H82   C8   H81   105.94  3.000
 16C  H82   C8   C9    109.40  3.000
 16C  H81   C8   C9    108.82  3.000
 16C  H82   C8   C7    109.19  3.000
 16C  H81   C8   C7    109.24  3.000
 16C  C9    C8   C7    113.95  3.000
 16C  H92   C9   H91   106.10  3.000
 16C  H92   C9   C10   109.47  3.000
 16C  H91   C9   C10   109.68  3.000
 16C  H92   C9   C8    109.23  3.000
 16C  H91   C9   C8    109.77  3.000
 16C  C10   C9   C8    112.39  3.000
 16C  H102  C10  H101  105.79  3.000
 16C  H102  C10  C11   109.36  3.000
 16C  H101  C10  C11   108.88  3.000
 16C  H102  C10  C9    109.24  3.000
 16C  H101  C10  C9    108.99  3.000
 16C  C11   C10  C9    114.25  3.000
 16C  H112  C11  H111  106.02  3.000
 16C  H112  C11  C12   109.43  3.000
 16C  H111  C11  C12   109.61  3.000
 16C  H112  C11  C10   109.35  3.000
 16C  H111  C11  C10   109.80  3.000
 16C  C12   C11  C10   112.42  3.000
 16C  H122  C12  H121  105.78  3.000
 16C  H122  C12  C13   109.31  3.000
 16C  H121  C12  C13   109.06  3.000
 16C  H122  C12  C11   109.26  3.000
 16C  H121  C12  C11   108.94  3.000
 16C  C13   C12  C11   114.15  3.000
 16C  H132  C13  H131  106.00  3.000
 16C  H132  C13  C14   109.41  3.000
 16C  H131  C13  C14   109.48  3.000
 16C  H132  C13  C12   109.42  3.000
 16C  H131  C13  C12   109.69  3.000
 16C  C14   C13  C12   112.62  3.000
 16C  H142  C14  H141  105.85  3.000
 16C  H142  C14  C15   109.31  3.000
 16C  H141  C14  C15   109.19  3.000
 16C  H142  C14  C13   109.27  3.000
 16C  H141  C14  C13   109.03  3.000
 16C  C15   C14  C13   113.88  3.000
 16C  H152  C15  H151  106.00  3.000
 16C  H152  C15  C16   109.37  3.000
 16C  H151  C15  C16   109.40  3.000
 16C  H152  C15  C14   109.42  3.000
 16C  H151  C15  C14   109.53  3.000
 16C  C16   C15  C14   112.89  3.000
 16C  H162  C16  H161  105.86  3.000
 16C  H162  C16  C17   109.29  3.000
 16C  H161  C16  C17   109.24  3.000
 16C  H162  C16  C15   109.34  3.000
 16C  H161  C16  C15   109.19  3.000
 16C  C17   C16  C15   113.62  3.000
 16C  H172  C17  H171  106.03  3.000
 16C  H172  C17  C18   109.63  3.000
 16C  H171  C17  C18   109.58  3.000
 16C  H172  C17  C16   109.30  3.000
 16C  H171  C17  C16   109.33  3.000
 16C  C18   C17  C16   112.75  3.000
 16C  H183  C18  H182  107.39  3.000
 16C  H183  C18  H181  107.67  3.000
 16C  H182  C18  H181  107.65  3.000
 16C  H183  C18  C17   111.12  3.000
 16C  H182  C18  C17   111.10  3.000
 16C  H181  C18  C17   111.72  3.000
 16C  HO3   O3   C3    108.58  3.000
 16C  H202  C20  H201  106.09  3.000
 16C  H202  C20  C21   109.36  3.000
 16C  H201  C20  C21   110.34  3.000
 16C  H202  C20  C19   106.62  3.000
 16C  H201  C20  C19   111.14  3.000
 16C  C21   C20  C19   112.98  3.000
 16C  H212  C21  H211  106.46  3.000
 16C  H212  C21  C22   109.56  3.000
 16C  H211  C21  C22   109.24  3.000
 16C  H212  C21  C20   109.48  3.000
 16C  H211  C21  C20   109.37  3.000
 16C  C22   C21  C20   112.54  3.000
 16C  H222  C22  H221  106.12  3.000
 16C  H222  C22  C23   109.36  3.000
 16C  H221  C22  C23   109.42  3.000
 16C  H222  C22  C21   109.15  3.000
 16C  H221  C22  C21   109.87  3.000
 16C  C23   C22  C21   112.70  3.000
 16C  H232  C23  H231  106.03  3.000
 16C  H232  C23  C24   109.40  3.000
 16C  H231  C23  C24   109.19  3.000
 16C  H232  C23  C22   109.33  3.000
 16C  H231  C23  C22   109.20  3.000
 16C  C24   C23  C22   113.42  3.000
 16C  H242  C24  H241  106.05  3.000
 16C  H242  C24  C25   109.29  3.000
 16C  H241  C24  C25   109.40  3.000
 16C  H242  C24  C23   109.26  3.000
 16C  H241  C24  C23   109.47  3.000
 16C  C25   C24  C23   113.12  3.000
 16C  H252  C25  H251  106.02  3.000
 16C  H252  C25  C26   109.34  3.000
 16C  H251  C25  C26   109.23  3.000
 16C  H252  C25  C24   109.33  3.000
 16C  H251  C25  C24   109.24  3.000
 16C  C26   C25  C24   113.41  3.000
 16C  H262  C26  H261  106.04  3.000
 16C  H262  C26  C27   109.29  3.000
 16C  H261  C26  C27   109.36  3.000
 16C  H262  C26  C25   109.30  3.000
 16C  H261  C26  C25   109.38  3.000
 16C  C27   C26  C25   113.22  3.000
 16C  H272  C27  H271  106.03  3.000
 16C  H272  C27  C28   109.33  3.000
 16C  H271  C27  C28   109.26  3.000
 16C  H272  C27  C26   109.31  3.000
 16C  H271  C27  C26   109.28  3.000
 16C  C28   C27  C26   113.37  3.000
 16C  H282  C28  H281  106.05  3.000
 16C  H282  C28  C29   109.27  3.000
 16C  H281  C28  C29   109.36  3.000
 16C  H282  C28  C27   109.31  3.000
 16C  H281  C28  C27   109.35  3.000
 16C  C29   C28  C27   113.25  3.000
 16C  H292  C29  H291  106.04  3.000
 16C  H292  C29  C30   109.35  3.000
 16C  H291  C29  C30   109.25  3.000
 16C  H292  C29  C28   109.32  3.000
 16C  H291  C29  C28   109.27  3.000
 16C  C30   C29  C28   113.35  3.000
 16C  H302  C30  H301  106.05  3.000
 16C  H302  C30  C31   109.26  3.000
 16C  H301  C30  C31   109.37  3.000
 16C  H302  C30  C29   109.30  3.000
 16C  H301  C30  C29   109.34  3.000
 16C  C31   C30  C29   113.27  3.000
 16C  H312  C31  H311  106.05  3.000
 16C  H312  C31  C32   109.35  3.000
 16C  H311  C31  C32   109.26  3.000
 16C  H312  C31  C30   109.32  3.000
 16C  H311  C31  C30   109.28  3.000
 16C  C32   C31  C30   113.33  3.000
 16C  H322  C32  H321  106.04  3.000
 16C  H322  C32  C33   109.20  3.000
 16C  H321  C32  C33   109.31  3.000
 16C  H322  C32  C31   109.34  3.000
 16C  H321  C32  C31   109.37  3.000
 16C  C33   C32  C31   113.32  3.000
 16C  H332  C33  H331  106.05  3.000
 16C  H332  C33  C34   109.50  3.000
 16C  H331  C33  C34   109.58  3.000
 16C  H332  C33  C32   109.27  3.000
 16C  H331  C33  C32   109.27  3.000
 16C  C34   C33  C32   112.93  3.000
 16C  H343  C34  H342  107.49  3.000
 16C  H343  C34  H341  107.56  3.000
 16C  H342  C34  H341  107.61  3.000
 16C  H343  C34  C33   111.15  3.000
 16C  H342  C34  C33   111.24  3.000
 16C  H341  C34  C33   111.60  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
 16C  CONST_01  C2    N2   C19  O19     0.00   0.0  0
 16C  CONST_02  C20   C19  N2   C2    180.00   0.0  0
 16C  CONST_03  HN2   N2   C19  O19   180.00   0.0  0
 16C  Var_01    C6    C5   C4   C3   -179.78   0.0  2
 16C  Var_02    C21   C20  C19  O19   -41.90  30.0  3
 16C  Var_03    C22   C21  C20  C19   172.92  30.0  3
 16C  Var_04    C7    C6   C5   C4    120.82  30.0  3
 16C  Var_05    C8    C7   C6   C5   -179.64  30.0  3
 16C  Var_06    C9    C8   C7   C6   -175.32  30.0  3
 16C  Var_07    C10   C9   C8   C7   -178.82  30.0  3
 16C  Var_08    C11   C10  C9   C8   -176.21  30.0  3
 16C  Var_09    C12   C11  C10  C9    179.67  30.0  3
 16C  Var_10    C13   C12  C11  C10  -177.53  30.0  3
 16C  Var_11    C14   C13  C12  C11   179.18  30.0  3
 16C  Var_12    C15   C14  C13  C12  -178.87  30.0  3
 16C  Var_13    C16   C15  C14  C13   179.37  30.0  3
 16C  Var_14    C17   C16  C15  C14  -179.59  30.0  3
 16C  Var_15    C18   C17  C16  C15   179.75  30.0  3
 16C  Var_16    C23   C22  C21  C20   179.84  30.0  3
 16C  Var_17    C24   C23  C22  C21   177.63  30.0  3
 16C  Var_18    C25   C24  C23  C22  -179.76  30.0  3
 16C  Var_19    C26   C25  C24  C23   179.08  30.0  3
 16C  Var_20    C27   C26  C25  C24  -179.61  30.0  3
 16C  Var_21    C28   C27  C26  C25   179.47  30.0  3
 16C  Var_22    C29   C28  C27  C26  -179.60  30.0  3
 16C  Var_23    C30   C29  C28  C27   179.69  30.0  3
 16C  Var_24    C31   C30  C29  C28  -179.59  30.0  3
 16C  Var_25    C32   C31  C30  C29   179.75  30.0  3
 16C  Var_26    C33   C32  C31  C30  -179.44  30.0  3
 16C  Var_27    C34   C33  C32  C31   179.80  30.0  3
 16C  Var_28    H181  C18  C17  C16   179.89  30.0  3
 16C  Var_29    H341  C34  C33  C32  -179.03  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 16C  chir_01  C2  N2  C1  C3  negativ
 16C  chir_02  C3  O3  C2  C4  negativ

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
 16C  plan-1  O19  0.020
 16C  plan-1  C19  0.020
 16C  plan-1  N2   0.020
 16C  plan-1  C2   0.020
 16C  plan-1  C20  0.020
 16C  plan-1  HN2  0.020
 16C  plan-2  C3   0.020
 16C  plan-2  C4   0.020
 16C  plan-2  C5   0.020
 16C  plan-2  C6   0.020
 16C  plan-2  H4   0.020
 16C  plan-2  H5   0.020

