# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 08:18:38 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: (1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O
#
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
 ENX  ENX  '(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid'  ligand  91  47  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENX
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
 ENX  C1    C   CH3    0  -0.660   -9.5560  -5.3036  -2.8263
 ENX  C2    C   CH2    0  -0.483  -10.7878  -4.6525  -2.2006
 ENX  C3    C   C1     0  -0.183  -10.4200  -3.7165  -1.0938
 ENX  C4    C   C1     0  -0.260  -10.6319  -2.4060  -1.1219
 ENX  C5    C   CH1    0   0.049  -10.2390  -1.4441  -0.0364
 ENX  C6    C   CH1    0  -0.333   -8.8904  -0.7689  -0.3168
 ENX  C7    C   CH1    0   0.050   -8.4709   0.2445   0.7484
 ENX  C8    C   CH2    0  -0.617   -7.0863   0.8150   0.4610
 ENX  C9    C   C      0   0.408   -6.5549   1.6637   1.5835
 ENX  C10   C   CH1    0  -0.095   -5.5861   2.7741   1.2126
 ENX  C11   C   CH1    0   0.041   -4.3772   2.1729   0.4842
 ENX  C12   C   CH1    0  -0.354   -3.3543   3.2457   0.0686
 ENX  C13   C   C      0   0.064   -2.1424   2.5994  -0.5290
 ENX  C14   C   C1     0  -0.256   -0.9173   2.6317   0.0079
 ENX  C15   C   C1     0  -0.235    0.2860   2.0415  -0.5182
 ENX  C16   C   C1     0  -0.249    1.4738   2.1221   0.1178
 ENX  C17   C   C1     0  -0.293    2.6718   1.5324  -0.4104
 ENX  C18   C   C      0   0.118    3.9037   1.5319   0.1583
 ENX  C19   C   C1     0  -0.273    4.9742   0.8805  -0.5645
 ENX  C20   C   C1     0  -0.253    6.2496   0.7577  -0.1416
 ENX  C21   C   C1     0  -0.164    7.2602   0.1091  -0.9327
 ENX  C22   C   C1     0  -0.441    8.5319  -0.0531  -0.5321
 ENX  C23   C   C      0   0.597    9.5277  -0.7077  -1.3923
 ENX  O24   O   O2     0  -0.474   10.6760  -0.8553  -0.7439
 ENX  C25   C   CH1    0  -0.027   11.8480  -1.3225  -1.4278
 ENX  C26   C   CH2    0  -0.431   12.5314  -2.3652  -0.5566
 ENX  C27   C   CH1    0  -0.382   13.0432  -1.7981   0.7624
 ENX  C28   C   C      0   0.429   13.7687  -2.8407   1.6379
 ENX  O29   O   O2     0  -0.496  -10.0501  -2.1048   1.2064
 ENX  CL30  CL  CL     0  -0.140   -9.0310   0.0752  -1.9087
 ENX  O31   O   OH1    0  -0.650   -9.4267   1.2531   0.9304
 ENX  O32   O   OH1    0  -0.669   -5.1648   3.4701   2.3473
 ENX  O33   O   OH1    0  -0.653   -3.7933   1.1664   1.2705
 ENX  C34   C   CH3    0  -0.672   -3.9676   4.2844  -0.8721
 ENX  CL35  CL  CL     0  -0.118   -2.4257   1.7686  -2.0341
 ENX  C36   C   CH3    0  -0.759    4.2196   2.1622   1.4805
 ENX  O37   O   O      0  -0.464    9.3229  -1.0797  -2.5257
 ENX  C38   C   CH1    0   0.079   12.7578  -0.1257  -1.6685
 ENX  C39   C   CH2    0  -0.483   13.2486   0.4675  -0.3538
 ENX  C40   C   CH2    0  -0.435   13.9442  -0.5885   0.5006
 ENX  O41   O   OH1    0  -0.670   12.0548   0.8037  -2.4606
 ENX  C42   C   C      0   0.721  -11.1458  -2.3780   1.9399
 ENX  N43   N   NH2    0  -0.836  -10.8178  -3.0531   3.0468
 ENX  O44   O   O      0  -0.513  -12.2681  -2.0456   1.6216
 ENX  O45   O   O      0  -0.394   -6.8615   1.4987   2.7411
 ENX  O46   O   O      0  -0.600   13.8676  -4.0049   1.2021
 ENX  O47   O   OC    -1  -0.623   14.2041  -2.4259   2.7326
 ENX  H1C1  H   HCH3   0   0.225   -8.9107  -4.5547  -3.2864
 ENX  H1C2  H   HCH3   0   0.222   -8.9658  -5.8361  -2.0789
 ENX  H1C3  H   HCH3   0   0.230   -9.8414  -6.0210  -3.5961
 ENX  H2C1  H   HCH2   0   0.232  -11.3561  -4.1205  -2.9667
 ENX  H2C2  H   HCH2   0   0.232  -11.4432  -5.4363  -1.8088
 ENX  H3    H   H      0   0.240   -9.9345  -4.1707  -0.2336
 ENX  H4    H   H      0   0.252  -11.1123  -1.9604  -1.9864
 ENX  H5    H   HCH1   0   0.263  -11.0031  -0.6682   0.0594
 ENX  H6    H   HCH1   0   0.315   -8.1160  -1.5276  -0.4430
 ENX  H7    H   HCH1   0   0.279   -8.4220  -0.3061   1.6905
 ENX  H8C1  H   HCH2   0   0.304   -6.3701  -0.0026   0.3196
 ENX  H8C2  H   HCH2   0   0.274   -7.0784   1.3843  -0.4721
 ENX  H10   H   HCH1   0   0.260   -6.1308   3.4367   0.5229
 ENX  H11   H   HCH1   0   0.255   -4.7352   1.6811  -0.4257
 ENX  H12   H   HCH1   0   0.276   -3.0030   3.7586   0.9700
 ENX  H14   H   H      0   0.264   -0.8295   3.1691   0.9471
 ENX  H15   H   H      0   0.257    0.2295   1.5079  -1.4611
 ENX  H16   H   H      0   0.258    1.5221   2.6549   1.0616
 ENX  H17   H   H      0   0.250    2.5634   1.0347  -1.3706
 ENX  H19   H   H      0   0.253    4.7131   0.4591  -1.5317
 ENX  H20   H   H      0   0.263    6.5520   1.1548   0.8216
 ENX  H21   H   H      0   0.267    6.9621  -0.2648  -1.9079
 ENX  H22   H   H      0   0.268    8.8562   0.3008   0.4398
 ENX  H25   H   HCH1   0   0.259   11.5604  -1.7670  -2.3833
 ENX  H261  H   HCH2   0   0.235   11.8450  -3.1973  -0.3901
 ENX  H262  H   HCH2   0   0.221   13.3686  -2.7722  -1.1309
 ENX  H27   H   HCH1   0   0.221   12.1826  -1.4428   1.3448
 ENX  H31   H   HOH1   0   0.443   -9.5188   1.7490   0.1080
 ENX  H32   H   HOH1   0   0.454   -5.6419   3.1105   3.1085
 ENX  H33   H   HOH1   0   0.443   -3.4718   1.5661   2.0871
 ENX  H341  H   HCH3   0   0.249   -4.6723   4.9242  -0.3418
 ENX  H342  H   HCH3   0   0.253   -3.1956   4.9298  -1.2898
 ENX  H343  H   HCH3   0   0.233   -4.4994   3.8149  -1.7008
 ENX  H361  H   HCH3   0   0.251    4.6034   1.4191   2.1821
 ENX  H362  H   HCH3   0   0.251    4.9932   2.9247   1.3718
 ENX  H363  H   HCH3   0   0.259    3.3569   2.6328   1.9438
 ENX  H38   H   HCH1   0   0.195   13.6334  -0.5143  -2.2139
 ENX  H391  H   HCH2   0   0.230   13.9393   1.2910  -0.5628
 ENX  H392  H   HCH2   0   0.226   12.4027   0.8951   0.1922
 ENX  H401  H   HCH2   0   0.231   14.2622  -0.1514   1.4475
 ENX  H402  H   HCH2   0   0.207   14.8563  -0.9208  -0.0101
 ENX  H41   H   HOH1   0   0.449   12.5933   1.5975  -2.5371
 ENX  H431  H   HNH2   0   0.420   -9.8664  -3.2914   3.2699
 ENX  H432  H   HNH2   0   0.416  -11.5414  -3.3124   3.6936

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
 ENX  C1   C2    single  1.527  0.020  1.527
 ENX  C1   H1C1  single  0.970  0.020  1.090
 ENX  C1   H1C2  single  0.970  0.020  1.090
 ENX  C1   H1C3  single  0.970  0.020  1.090
 ENX  C2   C3    single  1.495  0.020  1.495
 ENX  C2   H2C1  single  0.970  0.020  1.090
 ENX  C2   H2C2  single  0.970  0.020  1.090
 ENX  C3   C4    double  1.328  0.020  1.328
 ENX  C3   H3    single  0.930  0.020  1.080
 ENX  C4   C5    single  1.503  0.020  1.503
 ENX  C4   H4    single  0.930  0.020  1.080
 ENX  C5   C6    single  1.534  0.020  1.534
 ENX  C5   O29   single  1.420  0.020  1.420
 ENX  C5   H5    single  0.970  0.020  1.090
 ENX  C6   C7    single  1.529  0.020  1.529
 ENX  C6   CL30  single  1.807  0.020  1.807
 ENX  C6   H6    single  0.970  0.020  1.090
 ENX  C7   C8    single  1.525  0.020  1.525
 ENX  C7   O31   single  1.401  0.020  1.401
 ENX  C7   H7    single  0.970  0.020  1.090
 ENX  C8   C9    single  1.504  0.020  1.504
 ENX  C8   H8C1  single  0.970  0.020  1.090
 ENX  C8   H8C2  single  0.970  0.020  1.090
 ENX  C9   C10   single  1.520  0.020  1.520
 ENX  C9   O45   double  1.209  0.020  1.209
 ENX  C10  C11   single  1.534  0.020  1.534
 ENX  C10  O32   single  1.396  0.020  1.396
 ENX  C10  H10   single  0.970  0.020  1.090
 ENX  C11  C12   single  1.539  0.020  1.539
 ENX  C11  O33   single  1.404  0.020  1.404
 ENX  C11  H11   single  0.970  0.020  1.090
 ENX  C12  C13   single  1.498  0.020  1.498
 ENX  C12  C34   single  1.530  0.020  1.530
 ENX  C12  H12   single  0.970  0.020  1.090
 ENX  C13  C14   double  1.338  0.020  1.338
 ENX  C13  CL35  single  1.742  0.020  1.742
 ENX  C14  C15   single  1.440  0.020  1.440
 ENX  C14  H14   single  0.930  0.020  1.080
 ENX  C15  C16   double  1.350  0.020  1.350
 ENX  C15  H15   single  0.930  0.020  1.080
 ENX  C16  C17   single  1.436  0.020  1.436
 ENX  C16  H16   single  0.930  0.020  1.080
 ENX  C17  C18   double  1.357  0.020  1.357
 ENX  C17  H17   single  0.930  0.020  1.080
 ENX  C18  C19   single  1.447  0.020  1.447
 ENX  C18  C36   single  1.498  0.020  1.498
 ENX  C19  C20   double  1.349  0.020  1.349
 ENX  C19  H19   single  0.930  0.020  1.080
 ENX  C20  C21   single  1.438  0.020  1.438
 ENX  C20  H20   single  0.930  0.020  1.080
 ENX  C21  C22   double  1.343  0.020  1.343
 ENX  C21  H21   single  0.930  0.020  1.080
 ENX  C22  C23   single  1.470  0.020  1.470
 ENX  C22  H22   single  0.930  0.020  1.080
 ENX  C23  O24   single  1.327  0.020  1.327
 ENX  C23  O37   double  1.210  0.020  1.210
 ENX  O24  C25   single  1.435  0.020  1.435
 ENX  C25  C26   single  1.521  0.020  1.521
 ENX  C25  C38   single  1.522  0.020  1.522
 ENX  C25  H25   single  0.970  0.020  1.090
 ENX  C26  C27   single  1.524  0.020  1.524
 ENX  C26  H261  single  0.970  0.020  1.090
 ENX  C26  H262  single  0.970  0.020  1.090
 ENX  C27  C28   single  1.543  0.020  1.543
 ENX  C27  C40   single  1.531  0.020  1.531
 ENX  C27  H27   single  0.970  0.020  1.090
 ENX  C28  O46   deloc   1.247  0.020  1.247
 ENX  C28  O47   deloc   1.249  0.020  1.249
 ENX  O29  C42   single  1.347  0.020  1.347
 ENX  O31  H31   single  0.850  0.020  0.980
 ENX  O32  H32   single  0.850  0.020  0.980
 ENX  O33  H33   single  0.850  0.020  0.980
 ENX  C34  H341  single  0.970  0.020  1.090
 ENX  C34  H342  single  0.970  0.020  1.090
 ENX  C34  H343  single  0.970  0.020  1.090
 ENX  C36  H361  single  0.970  0.020  1.090
 ENX  C36  H362  single  0.970  0.020  1.090
 ENX  C36  H363  single  0.970  0.020  1.090
 ENX  C38  C39   single  1.524  0.020  1.524
 ENX  C38  O41   single  1.409  0.020  1.409
 ENX  C38  H38   single  0.970  0.020  1.090
 ENX  C39  C40   single  1.526  0.020  1.526
 ENX  C39  H391  single  0.970  0.020  1.090
 ENX  C39  H392  single  0.970  0.020  1.090
 ENX  C40  H401  single  0.970  0.020  1.090
 ENX  C40  H402  single  0.970  0.020  1.090
 ENX  O41  H41   single  0.850  0.020  0.980
 ENX  C42  N43   single  1.337  0.020  1.337
 ENX  C42  O44   double  1.213  0.020  1.213
 ENX  N43  H431  single  0.860  0.020  1.020
 ENX  N43  H432  single  0.860  0.020  1.020

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
 ENX  H1C3  C1   H1C2  107.70  3.000
 ENX  H1C3  C1   H1C1  107.99  3.000
 ENX  H1C2  C1   H1C1  107.70  3.000
 ENX  H1C3  C1   C2    111.02  3.000
 ENX  H1C2  C1   C2    111.33  3.000
 ENX  H1C1  C1   C2    110.94  3.000
 ENX  H2C2  C2   H2C1  106.76  3.000
 ENX  H2C2  C2   C3    109.31  3.000
 ENX  H2C1  C2   C3    110.01  3.000
 ENX  H2C2  C2   C1    108.93  3.000
 ENX  H2C1  C2   C1    109.87  3.000
 ENX  C3    C2   C1    111.82  3.000
 ENX  H3    C3   C4    120.03  3.000
 ENX  H3    C3   C2    115.71  3.000
 ENX  C4    C3   C2    124.25  3.000
 ENX  H4    C4   C5    115.38  3.000
 ENX  H4    C4   C3    119.54  3.000
 ENX  C5    C4   C3    125.08  3.000
 ENX  H5    C5   O29   110.27  3.000
 ENX  H5    C5   C6    108.55  3.000
 ENX  O29   C5   C6    104.35  3.000
 ENX  H5    C5   C4    109.57  3.000
 ENX  O29   C5   C4    111.66  3.000
 ENX  C6    C5   C4    112.31  3.000
 ENX  H6    C6   CL30  106.15  3.000
 ENX  H6    C6   C7    110.28  3.000
 ENX  CL30  C6   C7    108.99  3.000
 ENX  H6    C6   C5    109.81  3.000
 ENX  CL30  C6   C5    107.35  3.000
 ENX  C7    C6   C5    113.93  3.000
 ENX  H7    C7   O31   106.34  3.000
 ENX  H7    C7   C8    108.09  3.000
 ENX  O31   C7   C8    112.00  3.000
 ENX  H7    C7   C6    106.20  3.000
 ENX  O31   C7   C6    112.36  3.000
 ENX  C8    C7   C6    111.46  3.000
 ENX  H8C2  C8   H8C1  105.88  3.000
 ENX  H8C2  C8   C9    109.91  3.000
 ENX  H8C1  C8   C9    106.63  3.000
 ENX  H8C2  C8   C7    111.25  3.000
 ENX  H8C1  C8   C7    109.79  3.000
 ENX  C9    C8   C7    113.03  3.000
 ENX  O45   C9   C10   119.68  3.000
 ENX  O45   C9   C8    123.23  3.000
 ENX  C10   C9   C8    117.09  3.000
 ENX  H10   C10  O32   111.01  3.000
 ENX  H10   C10  C11   109.17  3.000
 ENX  O32   C10  C11   110.09  3.000
 ENX  H10   C10  C9    106.10  3.000
 ENX  O32   C10  C9    110.99  3.000
 ENX  C11   C10  C9    109.38  3.000
 ENX  H11   C11  O33   106.23  3.000
 ENX  H11   C11  C12   107.82  3.000
 ENX  O33   C11  C12   111.99  3.000
 ENX  H11   C11  C10   108.25  3.000
 ENX  O33   C11  C10   110.04  3.000
 ENX  C12   C11  C10   112.25  3.000
 ENX  H12   C12  C34   108.47  3.000
 ENX  H12   C12  C13   105.72  3.000
 ENX  C34   C12  C13   111.85  3.000
 ENX  H12   C12  C11   108.50  3.000
 ENX  C34   C12  C11   111.89  3.000
 ENX  C13   C12  C11   110.16  3.000
 ENX  CL35  C13  C14   120.46  3.000
 ENX  CL35  C13  C12   114.76  3.000
 ENX  C14   C13  C12   124.77  3.000
 ENX  H14   C14  C15   116.84  3.000
 ENX  H14   C14  C13   115.67  3.000
 ENX  C15   C14  C13   127.50  3.000
 ENX  H15   C15  C16   118.99  3.000
 ENX  H15   C15  C14   118.40  3.000
 ENX  C16   C15  C14   122.60  3.000
 ENX  H16   C16  C17   118.98  3.000
 ENX  H16   C16  C15   118.58  3.000
 ENX  C17   C16  C15   122.43  3.000
 ENX  H17   C17  C18   117.42  3.000
 ENX  H17   C17  C16   115.46  3.000
 ENX  C18   C17  C16   127.12  3.000
 ENX  C36   C18  C19   118.31  3.000
 ENX  C36   C18  C17   124.13  3.000
 ENX  C19   C18  C17   117.56  3.000
 ENX  H19   C19  C20   118.08  3.000
 ENX  H19   C19  C18   116.20  3.000
 ENX  C20   C19  C18   125.73  3.000
 ENX  H20   C20  C21   117.23  3.000
 ENX  H20   C20  C19   120.56  3.000
 ENX  C21   C20  C19   122.20  3.000
 ENX  H21   C21  C22   119.08  3.000
 ENX  H21   C21  C20   117.15  3.000
 ENX  C22   C21  C20   123.77  3.000
 ENX  H22   C22  C23   117.87  3.000
 ENX  H22   C22  C21   120.75  3.000
 ENX  C23   C22  C21   121.38  3.000
 ENX  O37   C23  O24   124.74  3.000
 ENX  O37   C23  C22   124.77  3.000
 ENX  O24   C23  C22   110.47  3.000
 ENX  C25   O24  C23   120.66  3.000
 ENX  H25   C25  C38   109.81  3.000
 ENX  H25   C25  C26   109.90  3.000
 ENX  C38   C25  C26   111.16  3.000
 ENX  H25   C25  O24   109.53  3.000
 ENX  C38   C25  O24   107.91  3.000
 ENX  C26   C25  O24   108.49  3.000
 ENX  H262  C26  H261  106.12  3.000
 ENX  H262  C26  C27   109.62  3.000
 ENX  H261  C26  C27   111.27  3.000
 ENX  H262  C26  C25   107.35  3.000
 ENX  H261  C26  C25   109.11  3.000
 ENX  C27   C26  C25   113.05  3.000
 ENX  H27   C27  C40   107.23  3.000
 ENX  H27   C27  C28   106.64  3.000
 ENX  C40   C27  C28   110.75  3.000
 ENX  H27   C27  C26   108.43  3.000
 ENX  C40   C27  C26   110.10  3.000
 ENX  C28   C27  C26   113.43  3.000
 ENX  O47   C28  O46   126.07  3.000
 ENX  O47   C28  C27   115.91  3.000
 ENX  O46   C28  C27   118.03  3.000
 ENX  C42   O29  C5    117.57  3.000
 ENX  H31   O31  C7    108.92  3.000
 ENX  H32   O32  C10   107.78  3.000
 ENX  H33   O33  C11   108.40  3.000
 ENX  H343  C34  H342  108.01  3.000
 ENX  H343  C34  H341  107.89  3.000
 ENX  H342  C34  H341  107.28  3.000
 ENX  H343  C34  C12   111.74  3.000
 ENX  H342  C34  C12   110.72  3.000
 ENX  H341  C34  C12   111.03  3.000
 ENX  H363  C36  H362  107.61  3.000
 ENX  H363  C36  H361  107.45  3.000
 ENX  H362  C36  H361  106.87  3.000
 ENX  H363  C36  C18   113.02  3.000
 ENX  H362  C36  C18   110.82  3.000
 ENX  H361  C36  C18   110.79  3.000
 ENX  H38   C38  O41   110.53  3.000
 ENX  H38   C38  C39   107.96  3.000
 ENX  O41   C38  C39   112.89  3.000
 ENX  H38   C38  C25   106.01  3.000
 ENX  O41   C38  C25   108.01  3.000
 ENX  C39   C38  C25   111.23  3.000
 ENX  H392  C39  H391  106.80  3.000
 ENX  H392  C39  C40   110.09  3.000
 ENX  H391  C39  C40   109.86  3.000
 ENX  H392  C39  C38   109.50  3.000
 ENX  H391  C39  C38   109.35  3.000
 ENX  C40   C39  C38   111.14  3.000
 ENX  H402  C40  H401  106.46  3.000
 ENX  H402  C40  C39   109.15  3.000
 ENX  H401  C40  C39   109.99  3.000
 ENX  H402  C40  C27   109.24  3.000
 ENX  H401  C40  C27   109.87  3.000
 ENX  C39   C40  C27   111.98  3.000
 ENX  H41   O41  C38   108.04  3.000
 ENX  O44   C42  N43   125.62  3.000
 ENX  O44   C42  O29   123.66  3.000
 ENX  N43   C42  O29   110.71  3.000
 ENX  H432  N43  H431  118.51  3.000
 ENX  H432  N43  C42   119.11  3.000
 ENX  H431  N43  C42   122.36  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
 ENX  Var_01  C38   C39  C40  C27   -55.92  30.0  1
 ENX  Var_02  O37   C23  O24  C25     8.67  30.0  1
 ENX  Var_03  C5    C4   C3   C2   -178.37   0.0  2
 ENX  Var_04  C15   C14  C13  C12  -179.53   0.0  2
 ENX  Var_05  C17   C16  C15  C14  -179.98   0.0  2
 ENX  Var_06  C19   C18  C17  C16  -179.54   0.0  2
 ENX  Var_07  C21   C20  C19  C18  -179.11   0.0  2
 ENX  Var_08  C23   C22  C21  C20  -179.10   0.0  2
 ENX  Var_09  C4    C3   C2   C1    115.60  30.0  3
 ENX  Var_10  N43   C42  O29  C5    177.11  30.0  3
 ENX  Var_11  C10   C9   C8   C7   -151.51  30.0  3
 ENX  Var_12  C16   C15  C14  C13  -179.20  30.0  2
 ENX  Var_13  C18   C17  C16  C15  -178.56  30.0  2
 ENX  Var_14  C20   C19  C18  C17  -178.49  30.0  2
 ENX  Var_15  C22   C21  C20  C19  -178.68  30.0  2
 ENX  Var_16  O24   C23  C22  C21  -174.69  30.0  2
 ENX  Var_17  H1C1  C1   C2   C3    -62.83  30.0  3
 ENX  Var_18  H361  C36  C18  C17   120.24  30.0  3
 ENX  Var_19  H431  N43  C42  O29     0.88  30.0  2

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
 ENX  chir_01  C5   C4    C6   O29  positiv
 ENX  chir_02  C6   CL30  C7   C5   negativ
 ENX  chir_03  C7   O31   C6   C8   negativ
 ENX  chir_04  C10  O32   C11  C9   negativ
 ENX  chir_05  C11  O33   C10  C12  negativ
 ENX  chir_06  C12  C11   C13  C34  negativ
 ENX  chir_07  C25  O24   C26  C38  positiv
 ENX  chir_08  C27  C40   C28  C26  positiv
 ENX  chir_09  C38  O41   C39  C25  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
 ENX  plan-1   C20   0.020
 ENX  plan-1   C21   0.020
 ENX  plan-1   C22   0.020
 ENX  plan-1   C23   0.020
 ENX  plan-1   H21   0.020
 ENX  plan-1   H22   0.020
 ENX  plan-2   C22   0.020
 ENX  plan-2   C23   0.020
 ENX  plan-2   O24   0.020
 ENX  plan-2   O37   0.020
 ENX  plan-3   O29   0.020
 ENX  plan-3   C42   0.020
 ENX  plan-3   N43   0.020
 ENX  plan-3   O44   0.020
 ENX  plan-4   C8    0.020
 ENX  plan-4   C9    0.020
 ENX  plan-4   C10   0.020
 ENX  plan-4   O45   0.020
 ENX  plan-5   C27   0.020
 ENX  plan-5   C28   0.020
 ENX  plan-5   O46   0.020
 ENX  plan-5   O47   0.020
 ENX  plan-6   C2    0.020
 ENX  plan-6   C3    0.020
 ENX  plan-6   C4    0.020
 ENX  plan-6   C5    0.020
 ENX  plan-6   H3    0.020
 ENX  plan-6   H4    0.020
 ENX  plan-7   C12   0.020
 ENX  plan-7   C13   0.020
 ENX  plan-7   C14   0.020
 ENX  plan-7   C15   0.020
 ENX  plan-7   CL35  0.020
 ENX  plan-7   H14   0.020
 ENX  plan-8   C14   0.020
 ENX  plan-8   C15   0.020
 ENX  plan-8   C16   0.020
 ENX  plan-8   C17   0.020
 ENX  plan-8   H15   0.020
 ENX  plan-8   H16   0.020
 ENX  plan-9   C16   0.020
 ENX  plan-9   C17   0.020
 ENX  plan-9   C18   0.020
 ENX  plan-9   C19   0.020
 ENX  plan-9   C36   0.020
 ENX  plan-9   H17   0.020
 ENX  plan-10  C18   0.020
 ENX  plan-10  C19   0.020
 ENX  plan-10  C20   0.020
 ENX  plan-10  C21   0.020
 ENX  plan-10  H19   0.020
 ENX  plan-10  H20   0.020

