# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 03:28:42 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=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
 18C  18C  N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octadecanamide  ligand  111  40  .  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_18C
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
 18C  O19   O  O     0  -0.511  -14.3010    0.0044   2.5032
 18C  C19   C  C     0   0.554  -14.8277   -0.3961   3.5344
 18C  N2    N  NH1   0  -0.628  -14.5910    0.1441   4.7416
 18C  C2    C  CH1   0  -0.148  -13.7608    1.3038   4.9717
 18C  C1    C  CH2   0  -0.144  -14.6116    2.5738   5.0452
 18C  O1    O  OH1   0  -0.656  -15.4485    2.7329   3.9271
 18C  C3    C  CH1   0  -0.038  -12.8986    1.0647   6.2232
 18C  C4    C  C1    0  -0.263  -11.9233    2.1757   6.4771
 18C  C5    C  C1    0  -0.200  -10.6077    2.0301   6.3557
 18C  C6    C  CH2   0  -0.484   -9.5903    3.0925   6.6168
 18C  C7    C  CH2   0  -0.415   -8.7502    2.7854   7.8578
 18C  C8    C  CH2   0  -0.415   -7.6199    3.7842   8.0734
 18C  C9    C  CH2   0  -0.412   -6.8303    3.5205   9.3490
 18C  C10   C  CH2   0  -0.412   -5.6784    4.4957   9.5596
 18C  C11   C  CH2   0  -0.412   -4.9136    4.2474  10.8536
 18C  C12   C  CH2   0  -0.412   -3.7545    5.2135  11.0662
 18C  C13   C  CH2   0  -0.412   -3.0034    4.9717  12.3693
 18C  C14   C  CH2   0  -0.411   -1.8444    5.9369  12.5864
 18C  C15   C  CH2   0  -0.411   -1.1004    5.6987  13.8944
 18C  C16   C  CH2   0  -0.406    0.0565    6.6656  14.1142
 18C  C17   C  CH2   0  -0.419    0.7988    6.4318  15.4242
 18C  C18   C  CH3   0  -0.662    1.9500    7.4065  15.6323
 18C  O3    O  OH1   0  -0.665  -13.7011    0.7868   7.3578
 18C  C20   C  CH2   0  -0.569  -15.7887   -1.5646   3.5305
 18C  C21   C  CH2   0  -0.417  -15.2126   -2.7861   2.8193
 18C  C22   C  CH2   0  -0.415  -16.2037   -3.9415   2.7727
 18C  C23   C  CH2   0  -0.413  -15.6396   -5.1888   2.1035
 18C  C24   C  CH2   0  -0.411  -16.6368   -6.3401   2.0632
 18C  C25   C  CH2   0  -0.412  -16.0816   -7.6076   1.4251
 18C  C26   C  CH2   0  -0.411  -17.0903   -8.7494   1.4025
 18C  C27   C  CH2   0  -0.412  -16.5491  -10.0338   0.7866
 18C  C28   C  CH2   0  -0.411  -17.5711  -11.1641   0.7808
 18C  C29   C  CH2   0  -0.411  -17.0417  -12.4658   0.1920
 18C  C30   C  CH2   0  -0.411  -18.0762  -13.5848   0.1984
 18C  C31   C  CH2   0  -0.411  -17.5578  -14.8989  -0.3722
 18C  C32   C  CH2   0  -0.411  -18.6016  -16.0091  -0.3573
 18C  C33   C  CH2   0  -0.411  -18.0922  -17.3305  -0.9192
 18C  C34   C  CH2   0  -0.405  -19.1428  -18.4339  -0.9018
 18C  C35   C  CH2   0  -0.419  -18.6423  -19.7581  -1.4656
 18C  C36   C  CH3   0  -0.662  -19.7033  -20.8499  -1.4427
 18C  H361  H  HCH3  0   0.215  -20.5851  -20.5527  -2.0138
 18C  H362  H  HCH3  0   0.215  -20.0298  -21.0639  -0.4234
 18C  H363  H  HCH3  0   0.225  -19.3320  -21.7813  -1.8716
 18C  H351  H  HCH2  0   0.209  -18.2977  -19.6069  -2.4934
 18C  H352  H  HCH2  0   0.210  -17.7652  -20.0847  -0.8982
 18C  H341  H  HCH2  0   0.205  -20.0208  -18.1077  -1.4709
 18C  H342  H  HCH2  0   0.205  -19.4898  -18.5873   0.1262
 18C  H331  H  HCH2  0   0.205  -17.7445  -17.1782  -1.9470
 18C  H332  H  HCH2  0   0.206  -17.2149  -17.6542  -0.3480
 18C  H321  H  HCH2  0   0.206  -19.4804  -15.6876  -0.9276
 18C  H322  H  HCH2  0   0.205  -18.9488  -16.1635   0.6703
 18C  H311  H  HCH2  0   0.205  -17.2132  -14.7390  -1.3998
 18C  H312  H  HCH2  0   0.206  -16.6775  -15.2197   0.1960
 18C  H301  H  HCH2  0   0.205  -18.4215  -13.7492   1.2251
 18C  H302  H  HCH2  0   0.206  -18.9578  -13.2659  -0.3690
 18C  H291  H  HCH2  0   0.206  -16.1567  -12.7852   0.7537
 18C  H292  H  HCH2  0   0.206  -16.7022  -12.2904  -0.8348
 18C  H281  H  HCH2  0   0.206  -18.4581  -10.8471   0.2208
 18C  H282  H  HCH2  0   0.205  -17.9110  -11.3458   1.8064
 18C  H271  H  HCH2  0   0.206  -16.2190   -9.8359  -0.2390
 18C  H272  H  HCH2  0   0.206  -15.6567  -10.3524   1.3370
 18C  H261  H  HCH2  0   0.205  -17.4225   -8.9549   2.4261
 18C  H262  H  HCH2  0   0.206  -17.9840   -8.4324   0.8531
 18C  H251  H  HCH2  0   0.206  -15.7551   -7.3885   0.4025
 18C  H252  H  HCH2  0   0.206  -15.1848   -7.9247   1.9692
 18C  H241  H  HCH2  0   0.206  -16.9655   -6.5666   3.0835
 18C  H242  H  HCH2  0   0.207  -17.5341   -6.0236   1.5197
 18C  H231  H  HCH2  0   0.208  -15.3230   -4.9438   1.0840
 18C  H232  H  HCH2  0   0.208  -14.7360   -5.5076   2.6348
 18C  H221  H  HCH2  0   0.212  -17.1089   -3.6223   2.2444
 18C  H222  H  HCH2  0   0.210  -16.5186   -4.1918   3.7914
 18C  H211  H  HCH2  0   0.224  -14.9198   -2.5112   1.8035
 18C  H212  H  HCH2  0   0.223  -14.3004   -3.1086   3.3315
 18C  H201  H  HCH2  0   0.259  -16.6991   -1.2409   3.0160
 18C  H202  H  HCH2  0   0.244  -16.0857   -1.8335   4.5469
 18C  HN2   H  HNH1  0   0.392  -15.0935   -0.2201   5.5360
 18C  H2    H  HCH1  0   0.260  -13.0716    1.3939   4.1281
 18C  H11   H  HCH2  0   0.212  -15.2714    2.5306   5.9155
 18C  H12   H  HCH2  0   0.209  -13.9517    3.4395   5.1800
 18C  HO1   H  HOH1  0   0.446  -14.9039    2.7218   3.1339
 18C  H3    H  HCH1  0   0.253  -12.3303    0.1492   6.0334
 18C  HO3   H  HOH1  0   0.450  -14.0306    1.6128   7.7265
 18C  H4    H  H     0   0.252  -12.3264    3.1415   6.7777
 18C  H5    H  H     0   0.241  -10.2157    1.0575   6.0641
 18C  H61   H  HCH2  0   0.231   -8.9267    3.1749   5.7493
 18C  H62   H  HCH2  0   0.232  -10.0776    4.0643   6.7337
 18C  H71   H  HCH2  0   0.218   -9.4038    2.7752   8.7354
 18C  H72   H  HCH2  0   0.217   -8.3315    1.7767   7.7773
 18C  H81   H  HCH2  0   0.210   -8.0310    4.7993   8.1044
 18C  H82   H  HCH2  0   0.211   -6.9449    3.7563   7.2111
 18C  H91   H  HCH2  0   0.207   -6.4387    2.4972   9.3305
 18C  H92   H  HCH2  0   0.208   -7.5066    3.5698  10.2094
 18C  H101  H  HCH2  0   0.206   -6.0657    5.5208   9.5586
 18C  H102  H  HCH2  0   0.207   -4.9898    4.4318   8.7100
 18C  H111  H  HCH2  0   0.206   -5.6036    4.3195  11.7015
 18C  H112  H  HCH2  0   0.206   -4.5339    3.2195  10.8600
 18C  H121  H  HCH2  0   0.206   -3.0583    5.1350  10.2240
 18C  H122  H  HCH2  0   0.206   -4.1324    6.2420  11.0511
 18C  H131  H  HCH2  0   0.206   -3.7012    5.0505  13.2103
 18C  H132  H  HCH2  0   0.206   -2.6261    3.9429  12.3855
 18C  H141  H  HCH2  0   0.206   -1.1432    5.8550  11.7486
 18C  H142  H  HCH2  0   0.206   -2.2210    6.9657  12.5658
 18C  H151  H  HCH2  0   0.206   -1.8027    5.7793  14.7315
 18C  H152  H  HCH2  0   0.206   -0.7225    4.6703  13.9152
 18C  H161  H  HCH2  0   0.205   -0.3212    7.6942  14.0914
 18C  H162  H  HCH2  0   0.206    0.7607    6.5845  13.2787
 18C  H171  H  HCH2  0   0.210    0.0950    6.5118  16.2586
 18C  H172  H  HCH2  0   0.209    1.1781    5.4053  15.4468
 18C  H181  H  HCH3  0   0.215    1.5930    8.4381  15.6475
 18C  H182  H  HCH3  0   0.225    2.4682    7.2229  16.5742
 18C  H183  H  HCH3  0   0.216    2.6838    7.3250  14.8286

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
 18C  O19  C19   double  1.225  0.020  1.225
 18C  C19  C20   single  1.513  0.020  1.513
 18C  C19  N2    single  1.344  0.020  1.344
 18C  N2   C2    single  1.445  0.020  1.445
 18C  N2   HN2   single  0.860  0.020  1.020
 18C  C2   C1    single  1.530  0.020  1.530
 18C  C2   C3    single  1.538  0.020  1.538
 18C  C2   H2    single  0.970  0.020  1.090
 18C  C1   O1    single  1.406  0.020  1.406
 18C  C1   H11   single  0.970  0.020  1.090
 18C  C1   H12   single  0.970  0.020  1.090
 18C  O1   HO1   single  0.850  0.020  0.980
 18C  C3   O3    single  1.417  0.020  1.417
 18C  C3   C4    single  1.500  0.020  1.500
 18C  C3   H3    single  0.970  0.020  1.090
 18C  C4   C5    double  1.329  0.020  1.329
 18C  C4   H4    single  0.930  0.020  1.080
 18C  C5   C6    single  1.494  0.020  1.494
 18C  C5   H5    single  0.930  0.020  1.080
 18C  C6   C7    single  1.530  0.020  1.530
 18C  C6   H61   single  0.970  0.020  1.090
 18C  C6   H62   single  0.970  0.020  1.090
 18C  C7   C8    single  1.524  0.020  1.524
 18C  C7   H71   single  0.970  0.020  1.090
 18C  C7   H72   single  0.970  0.020  1.090
 18C  C8   C9    single  1.523  0.020  1.523
 18C  C8   H81   single  0.970  0.020  1.090
 18C  C8   H82   single  0.970  0.020  1.090
 18C  C9   C10   single  1.524  0.020  1.524
 18C  C9   H91   single  0.970  0.020  1.090
 18C  C9   H92   single  0.970  0.020  1.090
 18C  C10  C11   single  1.523  0.020  1.523
 18C  C10  H101  single  0.970  0.020  1.090
 18C  C10  H102  single  0.970  0.020  1.090
 18C  C11  C12   single  1.524  0.020  1.524
 18C  C11  H111  single  0.970  0.020  1.090
 18C  C11  H112  single  0.970  0.020  1.090
 18C  C12  C13   single  1.523  0.020  1.523
 18C  C12  H121  single  0.970  0.020  1.090
 18C  C12  H122  single  0.970  0.020  1.090
 18C  C13  C14   single  1.524  0.020  1.524
 18C  C13  H131  single  0.970  0.020  1.090
 18C  C13  H132  single  0.970  0.020  1.090
 18C  C14  C15   single  1.523  0.020  1.523
 18C  C14  H141  single  0.970  0.020  1.090
 18C  C14  H142  single  0.970  0.020  1.090
 18C  C15  C16   single  1.524  0.020  1.524
 18C  C15  H151  single  0.970  0.020  1.090
 18C  C15  H152  single  0.970  0.020  1.090
 18C  C16  C17   single  1.524  0.020  1.524
 18C  C16  H161  single  0.970  0.020  1.090
 18C  C16  H162  single  0.970  0.020  1.090
 18C  C17  C18   single  1.523  0.020  1.523
 18C  C17  H171  single  0.970  0.020  1.090
 18C  C17  H172  single  0.970  0.020  1.090
 18C  C18  H181  single  0.970  0.020  1.090
 18C  C18  H182  single  0.970  0.020  1.090
 18C  C18  H183  single  0.970  0.020  1.090
 18C  O3   HO3   single  0.850  0.020  0.980
 18C  C20  C21   single  1.526  0.020  1.526
 18C  C20  H201  single  0.970  0.020  1.090
 18C  C20  H202  single  0.970  0.020  1.090
 18C  C21  C22   single  1.523  0.020  1.523
 18C  C21  H211  single  0.970  0.020  1.090
 18C  C21  H212  single  0.970  0.020  1.090
 18C  C22  C23   single  1.524  0.020  1.524
 18C  C22  H221  single  0.970  0.020  1.090
 18C  C22  H222  single  0.970  0.020  1.090
 18C  C23  C24   single  1.524  0.020  1.524
 18C  C23  H231  single  0.970  0.020  1.090
 18C  C23  H232  single  0.970  0.020  1.090
 18C  C24  C25   single  1.524  0.020  1.524
 18C  C24  H241  single  0.970  0.020  1.090
 18C  C24  H242  single  0.970  0.020  1.090
 18C  C25  C26   single  1.524  0.020  1.524
 18C  C25  H251  single  0.970  0.020  1.090
 18C  C25  H252  single  0.970  0.020  1.090
 18C  C26  C27   single  1.524  0.020  1.524
 18C  C26  H261  single  0.970  0.020  1.090
 18C  C26  H262  single  0.970  0.020  1.090
 18C  C27  C28   single  1.524  0.020  1.524
 18C  C27  H271  single  0.970  0.020  1.090
 18C  C27  H272  single  0.970  0.020  1.090
 18C  C28  C29   single  1.524  0.020  1.524
 18C  C28  H281  single  0.970  0.020  1.090
 18C  C28  H282  single  0.970  0.020  1.090
 18C  C29  C30   single  1.524  0.020  1.524
 18C  C29  H291  single  0.970  0.020  1.090
 18C  C29  H292  single  0.970  0.020  1.090
 18C  C30  C31   single  1.524  0.020  1.524
 18C  C30  H301  single  0.970  0.020  1.090
 18C  C30  H302  single  0.970  0.020  1.090
 18C  C31  C32   single  1.524  0.020  1.524
 18C  C31  H311  single  0.970  0.020  1.090
 18C  C31  H312  single  0.970  0.020  1.090
 18C  C32  C33   single  1.524  0.020  1.524
 18C  C32  H321  single  0.970  0.020  1.090
 18C  C32  H322  single  0.970  0.020  1.090
 18C  C33  C34   single  1.524  0.020  1.524
 18C  C33  H331  single  0.970  0.020  1.090
 18C  C33  H332  single  0.970  0.020  1.090
 18C  C34  C35   single  1.524  0.020  1.524
 18C  C34  H341  single  0.970  0.020  1.090
 18C  C34  H342  single  0.970  0.020  1.090
 18C  C35  C36   single  1.523  0.020  1.523
 18C  C35  H351  single  0.970  0.020  1.090
 18C  C35  H352  single  0.970  0.020  1.090
 18C  C36  H361  single  0.970  0.020  1.090
 18C  C36  H362  single  0.970  0.020  1.090
 18C  C36  H363  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
 18C  C20   C19  N2    115.14  3.000
 18C  N2    C19  O19   123.30  3.000
 18C  C20   C19  O19   121.55  3.000
 18C  HN2   N2   C2    116.80  3.000
 18C  HN2   N2   C19   118.36  3.000
 18C  C2    N2   C19   124.55  3.000
 18C  H2    C2   C3    106.70  3.000
 18C  H2    C2   C1    108.61  3.000
 18C  C3    C2   C1    113.67  3.000
 18C  H2    C2   N2    107.80  3.000
 18C  C3    C2   N2    109.08  3.000
 18C  C1    C2   N2    110.75  3.000
 18C  H12   C1   H11   107.25  3.000
 18C  H12   C1   O1    111.51  3.000
 18C  H11   C1   O1    106.16  3.000
 18C  H12   C1   C2    109.05  3.000
 18C  H11   C1   C2    109.94  3.000
 18C  O1    C1   C2    112.75  3.000
 18C  HO1   O1   C1    108.51  3.000
 18C  H3    C3   O3    105.60  3.000
 18C  H3    C3   C4    108.14  3.000
 18C  O3    C3   C4    112.20  3.000
 18C  H3    C3   C2    106.26  3.000
 18C  C4    C3   C2    112.77  3.000
 18C  O3    C3   C2    111.37  3.000
 18C  H4    C4   C5    119.26  3.000
 18C  H4    C4   C3    117.58  3.000
 18C  C5    C4   C3    123.16  3.000
 18C  H5    C5   C6    115.91  3.000
 18C  H5    C5   C4    118.61  3.000
 18C  C6    C5   C4    125.46  3.000
 18C  H62   C6   H61   106.73  3.000
 18C  H62   C6   C7    109.66  3.000
 18C  H61   C6   C7    108.96  3.000
 18C  H62   C6   C5    110.32  3.000
 18C  H61   C6   C5    109.13  3.000
 18C  C7    C6   C5    111.90  3.000
 18C  H72   C7   H71   106.18  3.000
 18C  H72   C7   C8    109.31  3.000
 18C  H71   C7   C8    109.62  3.000
 18C  H72   C7   C6    109.59  3.000
 18C  H71   C7   C6    108.93  3.000
 18C  C8    C7   C6    112.99  3.000
 18C  H82   C8   H81   106.09  3.000
 18C  H82   C8   C9    109.60  3.000
 18C  H81   C8   C9    109.34  3.000
 18C  H82   C8   C7    109.21  3.000
 18C  H81   C8   C7    109.45  3.000
 18C  C9    C8   C7    112.92  3.000
 18C  H92   C9   H91   106.02  3.000
 18C  H92   C9   C10   109.23  3.000
 18C  H91   C9   C10   109.26  3.000
 18C  H92   C9   C8    109.27  3.000
 18C  H91   C9   C8    109.43  3.000
 18C  C10   C9   C8    113.38  3.000
 18C  H102  C10  H101  106.02  3.000
 18C  H102  C10  C11   109.50  3.000
 18C  H101  C10  C11   109.31  3.000
 18C  H102  C10  C9    109.31  3.000
 18C  H101  C10  C9    109.35  3.000
 18C  C11   C10  C9    113.11  3.000
 18C  H112  C11  H111  105.99  3.000
 18C  H112  C11  C12   109.29  3.000
 18C  H111  C11  C12   109.23  3.000
 18C  H112  C11  C10   109.38  3.000
 18C  H111  C11  C10   109.30  3.000
 18C  C12   C11  C10   113.39  3.000
 18C  H122  C12  H121  106.01  3.000
 18C  H122  C12  C13   109.32  3.000
 18C  H121  C12  C13   109.44  3.000
 18C  H122  C12  C11   109.32  3.000
 18C  H121  C12  C11   109.31  3.000
 18C  C13   C12  C11   113.19  3.000
 18C  H132  C13  H131  105.99  3.000
 18C  H132  C13  C14   109.31  3.000
 18C  H131  C13  C14   109.24  3.000
 18C  H132  C13  C12   109.36  3.000
 18C  H131  C13  C12   109.33  3.000
 18C  C14   C13  C12   113.35  3.000
 18C  H142  C14  H141  106.00  3.000
 18C  H142  C14  C15   109.32  3.000
 18C  H141  C14  C15   109.41  3.000
 18C  H142  C14  C13   109.31  3.000
 18C  H141  C14  C13   109.30  3.000
 18C  C15   C14  C13   113.25  3.000
 18C  H152  C15  H151  106.00  3.000
 18C  H152  C15  C16   109.33  3.000
 18C  H151  C15  C16   109.26  3.000
 18C  H152  C15  C14   109.35  3.000
 18C  H151  C15  C14   109.35  3.000
 18C  C16   C15  C14   113.29  3.000
 18C  H162  C16  H161  105.97  3.000
 18C  H162  C16  C17   109.34  3.000
 18C  H161  C16  C17   109.26  3.000
 18C  H162  C16  C15   109.33  3.000
 18C  H161  C16  C15   109.32  3.000
 18C  C17   C16  C15   113.36  3.000
 18C  H172  C17  H171  106.00  3.000
 18C  H172  C17  C18   109.60  3.000
 18C  H171  C17  C18   109.58  3.000
 18C  H172  C17  C16   109.30  3.000
 18C  H171  C17  C16   109.32  3.000
 18C  C18   C17  C16   112.81  3.000
 18C  H183  C18  H182  107.70  3.000
 18C  H183  C18  H181  107.50  3.000
 18C  H182  C18  H181  107.60  3.000
 18C  H183  C18  C17   111.09  3.000
 18C  H182  C18  C17   111.69  3.000
 18C  H181  C18  C17   111.07  3.000
 18C  HO3   O3   C3    109.40  3.000
 18C  H202  C20  H201  106.50  3.000
 18C  H202  C20  C21   109.82  3.000
 18C  H201  C20  C21   109.36  3.000
 18C  H202  C20  C19   111.12  3.000
 18C  H201  C20  C19   107.52  3.000
 18C  C21   C20  C19   112.31  3.000
 18C  H212  C21  H211  106.61  3.000
 18C  H212  C21  C22   109.46  3.000
 18C  H211  C21  C22   109.69  3.000
 18C  H212  C21  C20   109.41  3.000
 18C  H211  C21  C20   109.45  3.000
 18C  C22   C21  C20   112.07  3.000
 18C  H222  C22  H221  106.11  3.000
 18C  H222  C22  C23   109.14  3.000
 18C  H221  C22  C23   109.43  3.000
 18C  H222  C22  C21   109.39  3.000
 18C  H221  C22  C21   109.35  3.000
 18C  C23   C22  C21   113.18  3.000
 18C  H232  C23  H231  106.14  3.000
 18C  H232  C23  C24   109.44  3.000
 18C  H231  C23  C24   109.49  3.000
 18C  H232  C23  C22   109.30  3.000
 18C  H231  C23  C22   109.43  3.000
 18C  C24   C23  C22   112.82  3.000
 18C  H242  C24  H241  106.02  3.000
 18C  H242  C24  C25   109.32  3.000
 18C  H241  C24  C25   109.11  3.000
 18C  H242  C24  C23   109.32  3.000
 18C  H241  C24  C23   109.15  3.000
 18C  C25   C24  C23   113.65  3.000
 18C  H252  C25  H251  106.10  3.000
 18C  H252  C25  C26   109.41  3.000
 18C  H251  C25  C26   109.47  3.000
 18C  H252  C25  C24   109.33  3.000
 18C  H251  C25  C24   109.46  3.000
 18C  C26   C25  C24   112.85  3.000
 18C  H262  C26  H261  105.99  3.000
 18C  H262  C26  C27   109.32  3.000
 18C  H261  C26  C27   109.10  3.000
 18C  H262  C26  C25   109.30  3.000
 18C  H261  C26  C25   109.11  3.000
 18C  C27   C26  C25   113.74  3.000
 18C  H272  C27  H271  106.10  3.000
 18C  H272  C27  C28   109.41  3.000
 18C  H271  C27  C28   109.42  3.000
 18C  H272  C27  C26   109.35  3.000
 18C  H271  C27  C26   109.46  3.000
 18C  C28   C27  C26   112.87  3.000
 18C  H282  C28  H281  105.97  3.000
 18C  H282  C28  C29   109.14  3.000
 18C  H281  C28  C29   109.32  3.000
 18C  H282  C28  C27   109.12  3.000
 18C  H281  C28  C27   109.28  3.000
 18C  C29   C28  C27   113.72  3.000
 18C  H292  C29  H291  106.07  3.000
 18C  H292  C29  C30   109.38  3.000
 18C  H291  C29  C30   109.39  3.000
 18C  H292  C29  C28   109.46  3.000
 18C  H291  C29  C28   109.36  3.000
 18C  C30   C29  C28   112.95  3.000
 18C  H302  C30  H301  105.98  3.000
 18C  H302  C30  C31   109.32  3.000
 18C  H301  C30  C31   109.19  3.000
 18C  H302  C30  C29   109.29  3.000
 18C  H301  C30  C29   109.15  3.000
 18C  C31   C30  C29   113.63  3.000
 18C  H312  C31  H311  106.04  3.000
 18C  H312  C31  C32   109.39  3.000
 18C  H311  C31  C32   109.33  3.000
 18C  H312  C31  C30   109.37  3.000
 18C  H311  C31  C30   109.41  3.000
 18C  C32   C31  C30   113.06  3.000
 18C  H322  C32  H321  105.98  3.000
 18C  H322  C32  C33   109.25  3.000
 18C  H321  C32  C33   109.31  3.000
 18C  H322  C32  C31   109.20  3.000
 18C  H321  C32  C31   109.30  3.000
 18C  C33   C32  C31   113.53  3.000
 18C  H332  C33  H331  106.02  3.000
 18C  H332  C33  C34   109.40  3.000
 18C  H331  C33  C34   109.28  3.000
 18C  H332  C33  C32   109.37  3.000
 18C  H331  C33  C32   109.36  3.000
 18C  C34   C33  C32   113.16  3.000
 18C  H342  C34  H341  105.97  3.000
 18C  H342  C34  C35   109.24  3.000
 18C  H341  C34  C35   109.25  3.000
 18C  H342  C34  C33   109.30  3.000
 18C  H341  C34  C33   109.32  3.000
 18C  C35   C34  C33   113.49  3.000
 18C  H352  C35  H351  106.01  3.000
 18C  H352  C35  C36   109.67  3.000
 18C  H351  C35  C36   109.43  3.000
 18C  H352  C35  C34   109.31  3.000
 18C  H351  C35  C34   109.32  3.000
 18C  C36   C35  C34   112.87  3.000
 18C  H363  C36  H362  107.56  3.000
 18C  H363  C36  H361  107.56  3.000
 18C  H362  C36  H361  107.47  3.000
 18C  H363  C36  C35   111.67  3.000
 18C  H362  C36  C35   111.29  3.000
 18C  H361  C36  C35   111.08  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
 18C  CONST_01  C2    N2   C19  O19     0.00   0.0  0
 18C  CONST_02  C20   C19  N2   C2    180.00   0.0  0
 18C  CONST_03  HN2   N2   C19  O19   180.00   0.0  0
 18C  Var_01    C6    C5   C4   C3   -178.94   0.0  2
 18C  Var_02    C21   C20  C19  O19    51.44  30.0  3
 18C  Var_03    C22   C21  C20  C19  -177.86  30.0  3
 18C  Var_04    C7    C6   C5   C4    111.35  30.0  3
 18C  Var_05    C8    C7   C6   C5    174.61  30.0  3
 18C  Var_06    C9    C8   C7   C6    176.95  30.0  3
 18C  Var_07    C10   C9   C8   C7    178.77  30.0  3
 18C  Var_08    C11   C10  C9   C8    178.62  30.0  3
 18C  Var_09    C12   C11  C10  C9    179.63  30.0  3
 18C  Var_10    C13   C12  C11  C10   179.31  30.0  3
 18C  Var_11    C14   C13  C12  C11  -179.94  30.0  3
 18C  Var_12    C15   C14  C13  C12   179.63  30.0  3
 18C  Var_13    C16   C15  C14  C13  -179.85  30.0  3
 18C  Var_14    C17   C16  C15  C14   179.81  30.0  3
 18C  Var_15    C18   C17  C16  C15  -179.88  30.0  3
 18C  Var_16    C23   C22  C21  C20  -178.32  30.0  3
 18C  Var_17    C24   C23  C22  C21   179.91  30.0  3
 18C  Var_18    C25   C24  C23  C22  -178.73  30.0  3
 18C  Var_19    C26   C25  C24  C23   179.63  30.0  3
 18C  Var_20    C27   C26  C25  C24  -179.16  30.0  3
 18C  Var_21    C28   C27  C26  C25   179.69  30.0  3
 18C  Var_22    C29   C28  C27  C26  -178.95  30.0  3
 18C  Var_23    C30   C29  C28  C27   179.84  30.0  3
 18C  Var_24    C31   C30  C29  C28  -179.32  30.0  3
 18C  Var_25    C32   C31  C30  C29   179.90  30.0  3
 18C  Var_26    C33   C32  C31  C30  -179.71  30.0  3
 18C  Var_27    C34   C33  C32  C31  -179.94  30.0  3
 18C  Var_28    C35   C34  C33  C32   179.85  30.0  3
 18C  Var_29    C36   C35  C34  C33  -179.95  30.0  3
 18C  Var_30    H181  C18  C17  C16    59.88  30.0  3
 18C  Var_31    H361  C36  C35  C34    58.59  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
 18C  chir_01  C2  N2  C1  C3  negativ
 18C  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
 18C  plan-1  O19  0.020
 18C  plan-1  C19  0.020
 18C  plan-1  N2   0.020
 18C  plan-1  C2   0.020
 18C  plan-1  C20  0.020
 18C  plan-1  HN2  0.020
 18C  plan-2  C3   0.020
 18C  plan-2  C4   0.020
 18C  plan-2  C5   0.020
 18C  plan-2  C6   0.020
 18C  plan-2  H4   0.020
 18C  plan-2  H5   0.020

