# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:28:24 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
#
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
 ENF  ENF  N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide  ligand  130  51  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ENF
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
 ENF  C     C  CH2   0  -0.245    6.9834   0.3411  -1.2859
 ENF  N     N  NH1   0  -0.643    8.2543   0.2263  -0.6031
 ENF  O     O  O     0  -0.502   -4.1199   1.1106   2.0472
 ENF  C1    C  CH2   0  -0.456    5.8263   0.3543  -0.2985
 ENF  N1    N  NH1   0  -0.643   -5.4463   1.0218   0.2289
 ENF  C2    C  CH2   0  -0.419    4.4793   0.4800  -0.9984
 ENF  N2    N  NH1   0  -0.628   -8.8627   0.0235   0.7830
 ENF  C3    C  CH2   0  -0.412    3.3066   0.4952  -0.0260
 ENF  N3    N  NH2   0  -0.801   -8.1402  -6.6064   0.0711
 ENF  C4    C  CH2   0  -0.412    1.9569   0.6492  -0.7156
 ENF  C5    C  CH2   0  -0.412    0.7870   0.6641   0.2602
 ENF  C6    C  CH2   0  -0.416   -0.5647   0.8393  -0.4203
 ENF  C7    C  CH2   0  -0.411   -1.7236   0.8492   0.5690
 ENF  C8    C  CH2   0  -0.586   -3.0641   1.0497  -0.1193
 ENF  C9    C  C     0   0.570   -4.2439   1.0609   0.8313
 ENF  C10   C  CH1   0  -0.241   -6.6889   1.0420   0.9526
 ENF  C11   C  CH2   0  -0.146   -7.1346   2.4546   1.3217
 ENF  C12   C  C     0   0.562   -7.7613   0.3619   0.1006
 ENF  C13   C  CH1   0  -0.230  -10.0386  -0.5665   0.1929
 ENF  C14   C  CH2   0  -0.404  -10.1472  -2.0680   0.4963
 ENF  C15   C  CH2   0  -0.426   -8.9780  -2.8853  -0.0336
 ENF  C16   C  CH2   0  -0.424   -9.1347  -4.3708   0.2673
 ENF  C17   C  CH2   0  -0.273   -7.9634  -5.1954  -0.2434
 ENF  C18   C  C     0   0.565  -11.2711   0.1378   0.7551
 ENF  C19   C  CH2   0  -0.252  -13.6351   0.6577   0.3063
 ENF  C20   C  CH2   0  -0.449  -14.7268  -0.0981  -0.4368
 ENF  C21   C  CH1   0  -0.231  -16.1425   0.3072  -0.0289
 ENF  C22   C  CH2   0  -0.424  -16.4673   1.7616  -0.3784
 ENF  C23   C  CH2   0  -0.428  -17.9003   2.1335  -0.0075
 ENF  C24   C  CH2   0  -0.429  -18.9087   1.1916  -0.6555
 ENF  C25   C  CH2   0  -0.431  -18.5982  -0.2602  -0.3066
 ENF  C26   C  CH2   0  -0.413  -17.1653  -0.6258  -0.6788
 ENF  C27   C  C     0   0.556    9.3984   0.7775  -1.0377
 ENF  O28   O  O     0  -0.510    9.4741   1.4155  -2.0811
 ENF  C29   C  CH2   0  -0.578   10.5916   0.5928  -0.1230
 ENF  C30   C  CH2   0  -0.415   11.9035   0.4121  -0.8753
 ENF  C31   C  CH2   0  -0.415   13.1014   0.3458   0.0633
 ENF  C32   C  CH2   0  -0.412   14.4242   0.1757  -0.6728
 ENF  C33   C  CH2   0  -0.412   15.6285   0.1397   0.2600
 ENF  C34   C  CH2   0  -0.412   16.9540  -0.0210  -0.4737
 ENF  C35   C  CH2   0  -0.412   18.1581  -0.0437   0.4599
 ENF  C36   C  CH2   0  -0.412   19.4859  -0.1953  -0.2718
 ENF  C37   C  CH2   0  -0.411   20.6887  -0.2119   0.6636
 ENF  C38   C  CH2   0  -0.411   22.0187  -0.3536  -0.0660
 ENF  C39   C  CH2   0  -0.406   23.2194  -0.3669   0.8720
 ENF  C40   C  CH2   0  -0.419   24.5531  -0.4983   0.1464
 ENF  C41   C  CH3   0  -0.662   25.7422  -0.5080   1.0974
 ENF  H     H  HCH2  0   0.236    6.9846   1.2633  -1.8675
 ENF  HA    H  HCH2  0   0.227    6.8544  -0.4822  -1.9969
 ENF  HN    H  HNH1  0   0.395    8.2827  -0.3373   0.2316
 ENF  H1    H  HCH2  0   0.223    5.8424  -0.5631   0.3002
 ENF  H1A   H  HCH2  0   0.226    5.9581   1.1861   0.4003
 ENF  HN1   H  HNH1  0   0.398   -5.4979   0.9784  -0.7773
 ENF  HO1   H  HOH1  0   0.462   -7.7038   4.0383   0.3656
 ENF  H2    H  HCH2  0   0.214    4.4653   1.3969  -1.5978
 ENF  H2A   H  HCH2  0   0.214    4.3549  -0.3474  -1.7052
 ENF  HN2   H  HNH1  0   0.400   -8.8994   0.1987   1.7762
 ENF  H3    H  HCH2  0   0.210    3.3120  -0.4286   0.5633
 ENF  H3A   H  HCH2  0   0.209    3.4417   1.3126   0.6907
 ENF  HN3   H  HNH2  0   0.345   -7.3700  -7.1369  -0.3159
 ENF  HN3A  H  HNH2  0   0.337   -8.0752  -6.7319   1.0742
 ENF  H4A   H  HCH2  0   0.208    1.9523   1.5748  -1.3022
 ENF  HN4   H  HNH1  0   0.402  -12.2010  -0.1561  -1.0141
 ENF  H5A   H  HCH2  0   0.208    0.7855  -0.2667   0.8385
 ENF  H6    H  HCH2  0   0.210   -0.5648   1.7734  -0.9933
 ENF  H6A   H  HCH2  0   0.210   -0.7120   0.0358  -1.1500
 ENF  H7    H  HCH2  0   0.220   -1.7298  -0.0911   1.1277
 ENF  H7A   H  HCH2  0   0.220   -1.5643   1.6423   1.3035
 ENF  H8    H  HCH2  0   0.268   -3.0652   1.9989  -0.6671
 ENF  H8A   H  HCH2  0   0.258   -3.2226   0.2746  -0.8756
 ENF  H10   H  HCH1  0   0.292   -6.5677   0.4826   1.8845
 ENF  H11   H  HCH2  0   0.225   -6.3323   2.9312   1.8961
 ENF  H11A  H  HCH2  0   0.207   -8.0055   2.3923   1.9862
 ENF  H13   H  HCH1  0   0.276   -9.9799  -0.4234  -0.8879
 ENF  H14   H  HCH2  0   0.231  -10.2339  -2.2051   1.5791
 ENF  H14A  H  HCH2  0   0.237  -11.0793  -2.4392   0.0601
 ENF  H15   H  HCH2  0   0.219   -8.8842  -2.7359  -1.1138
 ENF  H15A  H  HCH2  0   0.221   -8.0449  -2.5269   0.4103
 ENF  H16   H  HCH2  0   0.213   -9.2336  -4.5114   1.3498
 ENF  H16A  H  HCH2  0   0.215  -10.0598  -4.7480  -0.1793
 ENF  H17   H  HCH2  0   0.187   -7.0300  -4.7715   0.1556
 ENF  H17A  H  HCH2  0   0.212   -7.9034  -5.0917  -1.3305
 ENF  H19   H  HCH2  0   0.240  -13.7605   0.5280   1.3820
 ENF  H19A  H  HCH2  0   0.238  -13.6991   1.7306   0.1053
 ENF  H20   H  HCH2  0   0.222  -14.6096   0.0466  -1.5173
 ENF  H20A  H  HCH2  0   0.234  -14.5969  -1.1686  -0.2494
 ENF  H21   H  HCH1  0   0.209  -16.2274   0.1919   1.0610
 ENF  H22   H  HCH2  0   0.230  -15.7738   2.4429   0.1205
 ENF  H22A  H  HCH2  0   0.205  -16.3206   1.9044  -1.4562
 ENF  H23   H  HCH2  0   0.208  -18.0139   2.0907   1.0815
 ENF  H23A  H  HCH2  0   0.226  -18.1035   3.1670  -0.2984
 ENF  H24   H  HCH2  0   0.225  -19.9237   1.4488  -0.3426
 ENF  H24A  H  HCH2  0   0.207  -18.8766   1.3189  -1.7433
 ENF  H25   H  HCH2  0   0.208  -18.7412  -0.4115   0.7689
 ENF  H25A  H  HCH2  0   0.225  -19.2994  -0.9313  -0.8088
 ENF  H26   H  HCH2  0   0.205  -17.0478  -0.5755  -1.7685
 ENF  H26A  H  HCH2  0   0.224  -16.9557  -1.6607  -0.3932
 ENF  H29   H  HCH2  0   0.263   10.6538   1.4874   0.5073
 ENF  H29A  H  HCH2  0   0.246   10.4316  -0.2447   0.5615
 ENF  H30   H  HCH2  0   0.221   11.8604  -0.5011  -1.4775
 ENF  H30A  H  HCH2  0   0.222   12.0387   1.2384  -1.5768
 ENF  H31   H  HCH2  0   0.210   13.1369   1.2594   0.6677
 ENF  H31A  H  HCH2  0   0.211   12.9699  -0.4801   0.7708
 ENF  H32   H  HCH2  0   0.208   14.3961  -0.7452  -1.2662
 ENF  H32A  H  HCH2  0   0.208   14.5472   0.9945  -1.3904
 ENF  H33   H  HCH2  0   0.206   15.6522   1.0600   0.8547
 ENF  H33A  H  HCH2  0   0.207   15.5078  -0.6802   0.9767
 ENF  H34   H  HCH2  0   0.206   16.9345  -0.9445  -1.0636
 ENF  H34A  H  HCH2  0   0.206   17.0709   0.7958  -1.1947
 ENF  H35   H  HCH2  0   0.206   18.1736   0.8782   1.0524
 ENF  H35A  H  HCH2  0   0.206   18.0437  -0.8628   1.1787
 ENF  H36A  H  HCH2  0   0.206   19.4730  -1.1182  -0.8628
 ENF  H36B  H  HCH2  0   0.206   19.5989   0.6230  -0.9918
 ENF  H37A  H  HCH2  0   0.206   20.6974   0.7090   1.2579
 ENF  H37B  H  HCH2  0   0.206   20.5781  -1.0329   1.3807
 ENF  H38   H  HCH2  0   0.206   22.0120  -1.2746  -0.6602
 ENF  H38A  H  HCH2  0   0.206   22.1287   0.4677  -0.7829
 ENF  H39   H  HCH2  0   0.205   23.2223   0.5515   1.4703
 ENF  H39A  H  HCH2  0   0.206   23.1125  -1.1914   1.5859
 ENF  H40   H  HCH2  0   0.210   24.5522  -1.4158  -0.4507
 ENF  H40A  H  HCH2  0   0.210   24.6594   0.3256  -0.5662
 ENF  H41   H  HCH3  0   0.215   25.7808   0.4103   1.6866
 ENF  H41A  H  HCH3  0   0.216   25.6794  -1.3445   1.7957
 ENF  H41B  H  HCH3  0   0.225   26.6878  -0.5949   0.5609
 ENF  H4B   H  HCH2  0   0.208    1.8202  -0.1659  -1.4348
 ENF  H5B   H  HCH2  0   0.208    0.9322   1.4713   0.9866
 ENF  O1    O  OH1   0  -0.666   -7.4233   3.1482   0.1350
 ENF  O2    O  O     0  -0.484   -7.6100   0.1689  -1.0956
 ENF  O3    O  O     0  -0.496  -11.2803   0.5794   1.8963
 ENF  N4    N  NH1   0  -0.636  -12.3255   0.1602  -0.0651

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
 ENF  N    C     single  1.447  0.020  1.447
 ENF  C    C1    single  1.521  0.020  1.521
 ENF  C    H     single  0.970  0.020  1.090
 ENF  C    HA    single  0.970  0.020  1.090
 ENF  C27  N     single  1.342  0.020  1.342
 ENF  N    HN    single  0.860  0.020  1.020
 ENF  O    C9    double  1.223  0.020  1.223
 ENF  C2   C1    single  1.523  0.020  1.523
 ENF  C1   H1    single  0.970  0.020  1.090
 ENF  C1   H1A   single  0.970  0.020  1.090
 ENF  C9   N1    single  1.345  0.020  1.345
 ENF  C10  N1    single  1.438  0.020  1.438
 ENF  N1   HN1   single  0.860  0.020  1.020
 ENF  O1   C11   single  1.405  0.020  1.405
 ENF  O1   HO1   single  0.850  0.020  0.980
 ENF  C2   C3    single  1.523  0.020  1.523
 ENF  C2   H2    single  0.970  0.020  1.090
 ENF  C2   H2A   single  0.970  0.020  1.090
 ENF  C12  N2    single  1.339  0.020  1.339
 ENF  N2   C13   single  1.442  0.020  1.442
 ENF  N2   HN2   single  0.860  0.020  1.020
 ENF  C12  O2    double  1.221  0.020  1.221
 ENF  C4   C3    single  1.523  0.020  1.523
 ENF  C3   H3    single  0.970  0.020  1.090
 ENF  C3   H3A   single  0.970  0.020  1.090
 ENF  N3   C17   single  1.456  0.020  1.456
 ENF  N3   HN3   single  0.890  0.020  1.040
 ENF  N3   HN3A  single  0.890  0.020  1.040
 ENF  O3   C18   double  1.224  0.020  1.224
 ENF  C4   C5    single  1.524  0.020  1.524
 ENF  C4   H4A   single  0.970  0.020  1.090
 ENF  C18  N4    single  1.336  0.020  1.336
 ENF  C19  N4    single  1.449  0.020  1.449
 ENF  N4   HN4   single  0.860  0.020  1.020
 ENF  C5   C6    single  1.523  0.020  1.523
 ENF  C5   H5A   single  0.970  0.020  1.090
 ENF  C6   C7    single  1.524  0.020  1.524
 ENF  C6   H6    single  0.970  0.020  1.090
 ENF  C6   H6A   single  0.970  0.020  1.090
 ENF  C7   C8    single  1.520  0.020  1.520
 ENF  C7   H7    single  0.970  0.020  1.090
 ENF  C7   H7A   single  0.970  0.020  1.090
 ENF  C9   C8    single  1.515  0.020  1.515
 ENF  C8   H8    single  0.970  0.020  1.090
 ENF  C8   H8A   single  0.970  0.020  1.090
 ENF  C11  C10   single  1.527  0.020  1.527
 ENF  C10  C12   single  1.529  0.020  1.529
 ENF  C10  H10   single  0.970  0.020  1.090
 ENF  C11  H11   single  0.970  0.020  1.090
 ENF  C11  H11A  single  0.970  0.020  1.090
 ENF  C18  C13   single  1.527  0.020  1.527
 ENF  C13  C14   single  1.536  0.020  1.536
 ENF  C13  H13   single  0.970  0.020  1.090
 ENF  C15  C14   single  1.522  0.020  1.522
 ENF  C14  H14   single  0.970  0.020  1.090
 ENF  C14  H14A  single  0.970  0.020  1.090
 ENF  C15  C16   single  1.524  0.020  1.524
 ENF  C15  H15   single  0.970  0.020  1.090
 ENF  C15  H15A  single  0.970  0.020  1.090
 ENF  C17  C16   single  1.521  0.020  1.521
 ENF  C16  H16   single  0.970  0.020  1.090
 ENF  C16  H16A  single  0.970  0.020  1.090
 ENF  C17  H17   single  0.970  0.020  1.090
 ENF  C17  H17A  single  0.970  0.020  1.090
 ENF  C19  C20   single  1.522  0.020  1.522
 ENF  C19  H19   single  0.970  0.020  1.090
 ENF  C19  H19A  single  0.970  0.020  1.090
 ENF  C21  C20   single  1.528  0.020  1.528
 ENF  C20  H20   single  0.970  0.020  1.090
 ENF  C20  H20A  single  0.970  0.020  1.090
 ENF  C22  C21   single  1.531  0.020  1.531
 ENF  C21  C26   single  1.529  0.020  1.529
 ENF  C21  H21   single  0.970  0.020  1.090
 ENF  C23  C22   single  1.526  0.020  1.526
 ENF  C22  H22   single  0.970  0.020  1.090
 ENF  C22  H22A  single  0.970  0.020  1.090
 ENF  C23  C24   single  1.524  0.020  1.524
 ENF  C23  H23   single  0.970  0.020  1.090
 ENF  C23  H23A  single  0.970  0.020  1.090
 ENF  C24  C25   single  1.525  0.020  1.525
 ENF  C24  H24   single  0.970  0.020  1.090
 ENF  C24  H24A  single  0.970  0.020  1.090
 ENF  C25  C26   single  1.525  0.020  1.525
 ENF  C25  H25   single  0.970  0.020  1.090
 ENF  C25  H25A  single  0.970  0.020  1.090
 ENF  C26  H26   single  0.970  0.020  1.090
 ENF  C26  H26A  single  0.970  0.020  1.090
 ENF  C29  C27   single  1.515  0.020  1.515
 ENF  C27  O28   double  1.225  0.020  1.225
 ENF  C30  C29   single  1.523  0.020  1.523
 ENF  C29  H29   single  0.970  0.020  1.090
 ENF  C29  H29A  single  0.970  0.020  1.090
 ENF  C31  C30   single  1.523  0.020  1.523
 ENF  C30  H30   single  0.970  0.020  1.090
 ENF  C30  H30A  single  0.970  0.020  1.090
 ENF  C32  C31   single  1.523  0.020  1.523
 ENF  C31  H31   single  0.970  0.020  1.090
 ENF  C31  H31A  single  0.970  0.020  1.090
 ENF  C33  C32   single  1.524  0.020  1.524
 ENF  C32  H32   single  0.970  0.020  1.090
 ENF  C32  H32A  single  0.970  0.020  1.090
 ENF  C34  C33   single  1.524  0.020  1.524
 ENF  C33  H33   single  0.970  0.020  1.090
 ENF  C33  H33A  single  0.970  0.020  1.090
 ENF  C35  C34   single  1.524  0.020  1.524
 ENF  C34  H34   single  0.970  0.020  1.090
 ENF  C34  H34A  single  0.970  0.020  1.090
 ENF  C36  C35   single  1.524  0.020  1.524
 ENF  C35  H35   single  0.970  0.020  1.090
 ENF  C35  H35A  single  0.970  0.020  1.090
 ENF  C36  C37   single  1.524  0.020  1.524
 ENF  C36  H36A  single  0.970  0.020  1.090
 ENF  C36  H36B  single  0.970  0.020  1.090
 ENF  C38  C37   single  1.524  0.020  1.524
 ENF  C37  H37A  single  0.970  0.020  1.090
 ENF  C37  H37B  single  0.970  0.020  1.090
 ENF  C39  C38   single  1.524  0.020  1.524
 ENF  C38  H38   single  0.970  0.020  1.090
 ENF  C38  H38A  single  0.970  0.020  1.090
 ENF  C40  C39   single  1.524  0.020  1.524
 ENF  C39  H39   single  0.970  0.020  1.090
 ENF  C39  H39A  single  0.970  0.020  1.090
 ENF  C41  C40   single  1.523  0.020  1.523
 ENF  C40  H40   single  0.970  0.020  1.090
 ENF  C40  H40A  single  0.970  0.020  1.090
 ENF  C41  H41   single  0.970  0.020  1.090
 ENF  C41  H41A  single  0.970  0.020  1.090
 ENF  C41  H41B  single  0.970  0.020  1.090
 ENF  C4   H4B   single  0.970  0.020  1.090
 ENF  C5   H5B   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
 ENF  HA    C    H     106.84  3.000
 ENF  HA    C    C1    109.77  3.000
 ENF  H     C    C1    109.86  3.000
 ENF  HA    C    N     110.49  3.000
 ENF  H     C    N     108.53  3.000
 ENF  C1    C    N     111.24  3.000
 ENF  HN    N    C27   118.29  3.000
 ENF  HN    N    C     117.39  3.000
 ENF  C27   N    C     124.27  3.000
 ENF  H1A   C1   H1    106.61  3.000
 ENF  H1A   C1   C2    109.71  3.000
 ENF  H1    C1   C2    109.46  3.000
 ENF  H1A   C1   C     109.24  3.000
 ENF  H1    C1   C     109.65  3.000
 ENF  C2    C1   C     112.03  3.000
 ENF  HN1   N1   C10   117.28  3.000
 ENF  HN1   N1   C9    119.59  3.000
 ENF  C10   N1   C9    123.13  3.000
 ENF  H2A   C2   H2    106.13  3.000
 ENF  H2A   C2   C3    109.39  3.000
 ENF  H2    C2   C3    109.33  3.000
 ENF  H2A   C2   C1    109.55  3.000
 ENF  H2    C2   C1    109.37  3.000
 ENF  C3    C2   C1    112.85  3.000
 ENF  HN2   N2   C13   116.36  3.000
 ENF  HN2   N2   C12   119.19  3.000
 ENF  C13   N2   C12   124.44  3.000
 ENF  H3A   C3   H3    106.06  3.000
 ENF  H3A   C3   C4    109.27  3.000
 ENF  H3    C3   C4    109.45  3.000
 ENF  H3A   C3   C2    109.28  3.000
 ENF  H3    C3   C2    109.33  3.000
 ENF  C4    C3   C2    113.20  3.000
 ENF  HN3A  N3   HN3   105.36  3.000
 ENF  HN3A  N3   C17   109.03  3.000
 ENF  HN3   N3   C17   109.44  3.000
 ENF  H4B   C4   H4A   106.05  3.000
 ENF  H4B   C4   C5    109.39  3.000
 ENF  H4A   C4   C5    109.35  3.000
 ENF  H4B   C4   C3    109.42  3.000
 ENF  H4A   C4   C3    109.35  3.000
 ENF  C5    C4   C3    113.04  3.000
 ENF  H5B   C5   H5A   106.03  3.000
 ENF  H5B   C5   C6    109.21  3.000
 ENF  H5A   C5   C6    109.40  3.000
 ENF  H5B   C5   C4    109.28  3.000
 ENF  H5A   C5   C4    109.31  3.000
 ENF  C6    C5   C4    113.35  3.000
 ENF  H6A   C6   H6    106.08  3.000
 ENF  H6A   C6   C7    109.57  3.000
 ENF  H6    C6   C7    109.51  3.000
 ENF  H6A   C6   C5    109.42  3.000
 ENF  H6    C6   C5    109.37  3.000
 ENF  C7    C6   C5    112.68  3.000
 ENF  H7A   C7   H7    106.35  3.000
 ENF  H7A   C7   C8    109.71  3.000
 ENF  H7    C7   C8    109.86  3.000
 ENF  H7A   C7   C6    109.28  3.000
 ENF  H7    C7   C6    109.29  3.000
 ENF  C8    C7   C6    112.18  3.000
 ENF  H8A   C8   H8    105.54  3.000
 ENF  H8A   C8   C9    109.03  3.000
 ENF  H8    C8   C9    107.84  3.000
 ENF  H8A   C8   C7    110.31  3.000
 ENF  H8    C8   C7    109.97  3.000
 ENF  C9    C8   C7    113.79  3.000
 ENF  C8    C9   N1    114.50  3.000
 ENF  C8    C9   O     123.03  3.000
 ENF  N1    C9   O     122.47  3.000
 ENF  H10   C10  C12   108.97  3.000
 ENF  H10   C10  C11   107.43  3.000
 ENF  C12   C10  C11   109.97  3.000
 ENF  H10   C10  N1    109.02  3.000
 ENF  C12   C10  N1    108.62  3.000
 ENF  C11   C10  N1    112.76  3.000
 ENF  H11A  C11  H11   106.76  3.000
 ENF  H11A  C11  C10   109.00  3.000
 ENF  H11   C11  C10   108.39  3.000
 ENF  H11A  C11  O1    112.12  3.000
 ENF  H11   C11  O1    112.24  3.000
 ENF  C10   C11  O1    108.22  3.000
 ENF  C10   C12  O2    121.95  3.000
 ENF  C10   C12  N2    113.90  3.000
 ENF  O2    C12  N2    124.14  3.000
 ENF  H13   C13  C18   110.33  3.000
 ENF  H13   C13  C14   109.12  3.000
 ENF  C18   C13  C14   108.74  3.000
 ENF  H13   C13  N2    107.91  3.000
 ENF  C14   C13  N2    112.15  3.000
 ENF  C18   C13  N2    108.60  3.000
 ENF  H14A  C14  H14   106.52  3.000
 ENF  H14A  C14  C15   109.48  3.000
 ENF  H14   C14  C15   109.75  3.000
 ENF  H14A  C14  C13   108.26  3.000
 ENF  H14   C14  C13   108.87  3.000
 ENF  C15   C14  C13   113.70  3.000
 ENF  H15A  C15  H15   106.42  3.000
 ENF  H15A  C15  C16   109.09  3.000
 ENF  H15   C15  C16   109.69  3.000
 ENF  H15A  C15  C14   109.76  3.000
 ENF  H15   C15  C14   109.64  3.000
 ENF  C16   C15  C14   112.07  3.000
 ENF  H16A  C16  H16   106.41  3.000
 ENF  H16A  C16  C17   109.09  3.000
 ENF  H16   C16  C17   109.36  3.000
 ENF  H16A  C16  C15   110.02  3.000
 ENF  H16   C16  C15   109.24  3.000
 ENF  C17   C16  C15   112.53  3.000
 ENF  H17A  C17  H17   106.11  3.000
 ENF  H17A  C17  C16   108.94  3.000
 ENF  H17   C17  C16   108.83  3.000
 ENF  H17A  C17  N3    108.25  3.000
 ENF  H17   C17  N3    113.46  3.000
 ENF  C16   C17  N3    111.06  3.000
 ENF  C13   C18  N4    114.76  3.000
 ENF  C13   C18  O3    121.06  3.000
 ENF  N4    C18  O3    124.09  3.000
 ENF  H19A  C19  H19   106.94  3.000
 ENF  H19A  C19  C20   110.83  3.000
 ENF  H19   C19  C20   109.88  3.000
 ENF  H19A  C19  N4    110.03  3.000
 ENF  H19   C19  N4    108.40  3.000
 ENF  C20   C19  N4    110.65  3.000
 ENF  H20A  C20  H20   106.57  3.000
 ENF  H20A  C20  C21   108.89  3.000
 ENF  H20   C20  C21   109.10  3.000
 ENF  H20A  C20  C19   108.49  3.000
 ENF  H20   C20  C19   109.82  3.000
 ENF  C21   C20  C19   113.74  3.000
 ENF  H21   C21  C26   107.80  3.000
 ENF  H21   C21  C22   108.04  3.000
 ENF  C26   C21  C22   109.92  3.000
 ENF  H21   C21  C20   107.97  3.000
 ENF  C26   C21  C20   110.14  3.000
 ENF  C22   C21  C20   112.81  3.000
 ENF  H22A  C22  H22   106.41  3.000
 ENF  H22A  C22  C23   109.43  3.000
 ENF  H22   C22  C23   109.45  3.000
 ENF  H22A  C22  C21   108.64  3.000
 ENF  H22   C22  C21   110.70  3.000
 ENF  C23   C22  C21   112.04  3.000
 ENF  H23A  C23  H23   106.39  3.000
 ENF  H23A  C23  C24   110.38  3.000
 ENF  H23   C23  C24   109.25  3.000
 ENF  H23A  C23  C22   109.90  3.000
 ENF  H23   C23  C22   109.23  3.000
 ENF  C24   C23  C22   111.54  3.000
 ENF  H24A  C24  H24   106.50  3.000
 ENF  H24A  C24  C25   109.37  3.000
 ENF  H24   C24  C25   110.34  3.000
 ENF  H24A  C24  C23   109.32  3.000
 ENF  H24   C24  C23   110.32  3.000
 ENF  C25   C24  C23   110.87  3.000
 ENF  H25A  C25  H25   106.41  3.000
 ENF  H25A  C25  C26   110.09  3.000
 ENF  H25   C25  C26   109.22  3.000
 ENF  H25A  C25  C24   110.42  3.000
 ENF  H25   C25  C24   109.23  3.000
 ENF  C26   C25  C24   111.33  3.000
 ENF  H26A  C26  H26   106.40  3.000
 ENF  H26A  C26  C25   110.07  3.000
 ENF  H26   C26  C25   109.39  3.000
 ENF  H26A  C26  C21   109.75  3.000
 ENF  H26   C26  C21   108.81  3.000
 ENF  C25   C26  C21   112.23  3.000
 ENF  C29   C27  O28   121.94  3.000
 ENF  O28   C27  N     122.83  3.000
 ENF  C29   C27  N     115.20  3.000
 ENF  H29A  C29  H29   105.87  3.000
 ENF  H29A  C29  C30   110.14  3.000
 ENF  H29   C29  C30   109.39  3.000
 ENF  H29A  C29  C27   110.86  3.000
 ENF  H29   C29  C27   107.00  3.000
 ENF  C30   C29  C27   113.25  3.000
 ENF  H30A  C30  H30   106.42  3.000
 ENF  H30A  C30  C31   109.35  3.000
 ENF  H30   C30  C31   109.49  3.000
 ENF  H30A  C30  C29   109.52  3.000
 ENF  H30   C30  C29   109.68  3.000
 ENF  C31   C30  C29   112.22  3.000
 ENF  H31A  C31  H31   106.03  3.000
 ENF  H31A  C31  C32   109.40  3.000
 ENF  H31   C31  C32   109.35  3.000
 ENF  H31A  C31  C30   109.66  3.000
 ENF  H31   C31  C30   109.21  3.000
 ENF  C32   C31  C30   112.95  3.000
 ENF  H32A  C32  H32   106.04  3.000
 ENF  H32A  C32  C33   109.26  3.000
 ENF  H32   C32  C33   109.38  3.000
 ENF  H32A  C32  C31   109.30  3.000
 ENF  H32   C32  C31   109.46  3.000
 ENF  C33   C32  C31   113.15  3.000
 ENF  H33A  C33  H33   106.01  3.000
 ENF  H33A  C33  C34   109.38  3.000
 ENF  H33   C33  C34   109.33  3.000
 ENF  H33A  C33  C32   109.34  3.000
 ENF  H33   C33  C32   109.24  3.000
 ENF  C34   C33  C32   113.29  3.000
 ENF  H34A  C34  H34   106.01  3.000
 ENF  H34A  C34  C35   109.26  3.000
 ENF  H34   C34  C35   109.34  3.000
 ENF  H34A  C34  C33   109.33  3.000
 ENF  H34   C34  C33   109.43  3.000
 ENF  C35   C34  C33   113.21  3.000
 ENF  H35A  C35  H35   105.99  3.000
 ENF  H35A  C35  C36   109.38  3.000
 ENF  H35   C35  C36   109.33  3.000
 ENF  H35A  C35  C34   109.30  3.000
 ENF  H35   C35  C34   109.26  3.000
 ENF  C36   C35  C34   113.32  3.000
 ENF  H36B  C36  H36A  106.01  3.000
 ENF  H36B  C36  C37   109.27  3.000
 ENF  H36A  C36  C37   109.34  3.000
 ENF  H36B  C36  C35   109.34  3.000
 ENF  H36A  C36  C35   109.42  3.000
 ENF  C37   C36  C35   113.21  3.000
 ENF  H37B  C37  H37A  105.99  3.000
 ENF  H37B  C37  C38   109.37  3.000
 ENF  H37A  C37  C38   109.33  3.000
 ENF  H37B  C37  C36   109.28  3.000
 ENF  H37A  C37  C36   109.27  3.000
 ENF  C38   C37  C36   113.34  3.000
 ENF  H38A  C38  H38   106.00  3.000
 ENF  H38A  C38  C39   109.29  3.000
 ENF  H38   C38  C39   109.34  3.000
 ENF  H38A  C38  C37   109.34  3.000
 ENF  H38   C38  C37   109.42  3.000
 ENF  C39   C38  C37   113.20  3.000
 ENF  H39A  C39  H39   105.96  3.000
 ENF  H39A  C39  C40   109.31  3.000
 ENF  H39   C39  C40   109.26  3.000
 ENF  H39A  C39  C38   109.31  3.000
 ENF  H39   C39  C38   109.31  3.000
 ENF  C40   C39  C38   113.41  3.000
 ENF  H40A  C40  H40   106.01  3.000
 ENF  H40A  C40  C41   109.61  3.000
 ENF  H40   C40  C41   109.64  3.000
 ENF  H40A  C40  C39   109.27  3.000
 ENF  H40   C40  C39   109.35  3.000
 ENF  C41   C40  C39   112.75  3.000
 ENF  H41B  C41  H41A  107.67  3.000
 ENF  H41B  C41  H41   107.57  3.000
 ENF  H41A  C41  H41   107.54  3.000
 ENF  H41B  C41  C40   111.73  3.000
 ENF  H41A  C41  C40   111.07  3.000
 ENF  H41   C41  C40   111.05  3.000
 ENF  HO1   O1   C11   108.33  3.000
 ENF  HN4   N4   C19   117.42  3.000
 ENF  HN4   N4   C18   118.38  3.000
 ENF  C19   N4   C18   124.17  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
 ENF  CONST_01  C29  C27  N    C     180.00   0.0  0
 ENF  CONST_02  O28  C27  N    C       0.00   0.0  0
 ENF  CONST_03  C10  N1   C9   O       0.00   0.0  0
 ENF  CONST_04  C13  N2   C12  O2      0.00   0.0  0
 ENF  CONST_05  C19  N4   C18  O3      0.00   0.0  0
 ENF  CONST_06  C10  N1   C9   C8    180.00   0.0  0
 ENF  CONST_07  C13  N2   C12  C10   180.00   0.0  0
 ENF  CONST_08  C19  N4   C18  C13   180.00   0.0  0
 ENF  CONST_09  HN1  N1   C9   O     180.00   0.0  0
 ENF  CONST_10  HN2  N2   C12  O2    180.00   0.0  0
 ENF  CONST_11  HN4  N4   C18  O3    180.00   0.0  0
 ENF  CONST_12  HN   N    C27  O28   180.00   0.0  0
 ENF  Var_01    C24  C23  C22  C21   -55.57  30.0  1
 ENF  Var_02    C24  C25  C26  C21    55.77  30.0  1
 ENF  Var_03    C25  C24  C23  C22    55.01  30.0  1
 ENF  Var_04    C26  C25  C24  C23   -55.00  30.0  1
 ENF  Var_05    C21  C20  C19  N4    176.17  30.0  3
 ENF  Var_06    C3   C2   C1   C    -180.00  30.0  1
 ENF  Var_07    C2   C1   C    N     179.78  30.0  3
 ENF  Var_08    C30  C29  C27  N     144.56  30.0  1
 ENF  Var_09    C7   C8   C9   O      10.60  30.0  3
 ENF  Var_10    C27  N    C    C1   -147.68  30.0  1
 ENF  Var_11    C4   C3   C2   C1    178.83  30.0  3
 ENF  Var_12    C5   C4   C3   C2   -179.99  30.0  1
 ENF  Var_13    C6   C5   C4   C3    179.11  30.0  3
 ENF  Var_14    C15  C16  C17  N3    179.50  30.0  3
 ENF  Var_15    C7   C6   C5   C4    179.88  30.0  3
 ENF  Var_16    C8   C7   C6   C5    178.96  30.0  3
 ENF  Var_17    C9   C8   C7   C6    179.81  30.0  3
 ENF  Var_18    C16  C15  C14  C13  -179.05  30.0  2
 ENF  Var_19    C17  C16  C15  C14  -179.32  30.0  3
 ENF  Var_20    C20  C19  N4   C18  -148.43  30.0  1
 ENF  Var_21    C31  C30  C29  C27   175.20  30.0  1
 ENF  Var_22    C32  C31  C30  C29  -179.56  30.0  1
 ENF  Var_23    C33  C32  C31  C30   178.73  30.0  1
 ENF  Var_24    C34  C33  C32  C31  -179.62  30.0  1
 ENF  Var_25    C35  C34  C33  C32   179.46  30.0  1
 ENF  Var_26    C36  C35  C34  C33  -179.63  30.0  1
 ENF  Var_27    C37  C36  C35  C34   179.76  30.0  1
 ENF  Var_28    C38  C37  C36  C35  -179.60  30.0  3
 ENF  Var_29    C39  C38  C37  C36   179.88  30.0  1
 ENF  Var_30    C40  C39  C38  C37  -179.58  30.0  1
 ENF  Var_31    C41  C40  C39  C38   179.92  30.0  1
 ENF  Var_32    HN3  N3   C17  C16   177.42  30.0  3
 ENF  Var_33    H41  C41  C40  C39   -59.45  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
 ENF  chir_01  C10  N1   C11  C12  negativ
 ENF  chir_02  C13  N2   C18  C14  positiv
 ENF  chir_03  C21  C20  C22  C26  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
 ENF  plan-1  O    0.020
 ENF  plan-1  N1   0.020
 ENF  plan-1  C8   0.020
 ENF  plan-1  C9   0.020
 ENF  plan-1  C10  0.020
 ENF  plan-1  HN1  0.020
 ENF  plan-2  N2   0.020
 ENF  plan-2  C10  0.020
 ENF  plan-2  C12  0.020
 ENF  plan-2  C13  0.020
 ENF  plan-2  HN2  0.020
 ENF  plan-2  O2   0.020
 ENF  plan-3  C13  0.020
 ENF  plan-3  C18  0.020
 ENF  plan-3  C19  0.020
 ENF  plan-3  HN4  0.020
 ENF  plan-3  O3   0.020
 ENF  plan-3  N4   0.020
 ENF  plan-4  C    0.020
 ENF  plan-4  N    0.020
 ENF  plan-4  C27  0.020
 ENF  plan-4  O28  0.020
 ENF  plan-4  C29  0.020
 ENF  plan-4  HN   0.020

