# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:38:00 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13
#
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
 EM9  EM9  N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide  ligand  93  39  .  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_EM9
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
 EM9  CAL  C   CH2   0  -0.430  -2.9266  -0.6048   0.1373
 EM9  CAK  C   CR16  0  -0.241  -4.1417  -0.6737   1.0671
 EM9  CAJ  C   CR16  0  -0.217  -5.4366  -0.1466   0.4481
 EM9  CBD  C   C     0  -0.504  -4.4205  -2.0880   1.5683
 EM9  CBE  C   CR66  0   0.076  -5.0816  -2.9697   0.5386
 EM9  CBF  C   CR16  0  -0.441  -5.0111  -4.3511   0.7147
 EM9  CBG  C   CR6   0   0.354  -5.6047  -5.2263  -0.1835
 EM9  OBH  O   OH1   0  -0.639  -5.5565  -6.5685  -0.0376
 EM9  CBI  C   CR16  0  -0.343  -6.2746  -4.7093  -1.2888
 EM9  CBJ  C   CR16  0  -0.309  -6.3423  -3.3382  -1.4599
 EM9  CBK  C   CR66  0   0.104  -5.7667  -2.4395  -0.5593
 EM9  CBL  C   CR16  0  -0.284  -5.8273  -0.9453  -0.8049
 EM9  C49  C   CH2   0  -0.444  -7.1823  -0.4656  -1.3461
 EM9  CAB  C   CH2   0  -0.407  -7.2106   1.0431  -1.6179
 EM9  CAC  C   CT    0  -0.112  -6.7781   1.8411  -0.3908
 EM9  CAD  C   CH1   0  -0.217  -5.4065   1.3209   0.0643
 EM9  C9   C   CH3   0  -0.676  -7.8463   1.7681   0.7049
 EM9  CAH  C   CH1   0   0.128  -6.4010   3.3001  -0.6655
 EM9  OAI  O   OH1   0  -0.664  -7.5122   4.1247  -0.8641
 EM9  CAF  C   CH1   0  -0.323  -5.5477   3.6708   0.5635
 EM9  CL   CL  CL    0  -0.175  -4.3130   4.9205   0.1253
 EM9  CAE  C   CH2   0  -0.433  -4.9228   2.3607   1.0741
 EM9  H1   H   HCH2  0   0.217  -2.9962  -1.3714  -0.6420
 EM9  H2   H   HCH2  0   0.224  -2.9229   0.3550  -0.3906
 EM9  H4   H   HCR6  0   0.232  -3.9160  -0.0552   1.9440
 EM9  H5   H   HCR6  0   0.225  -6.2173  -0.2960   1.2075
 EM9  H6   H   H     0   0.247  -3.5040  -2.5690   1.9190
 EM9  H7   H   H     0   0.253  -5.0727  -2.0291   2.4468
 EM9  H8   H   HCR6  0   0.256  -4.4777  -4.7446   1.5752
 EM9  H9   H   HOH1  0   0.471  -5.0639  -6.7988   0.7578
 EM9  H10  H   HCR6  0   0.255  -6.7338  -5.3755  -2.0086
 EM9  H11  H   HCR6  0   0.243  -6.8579  -2.9651  -2.3360
 EM9  H12  H   HCR6  0   0.234  -5.0768  -0.7154  -1.5769
 EM9  H13  H   HCH2  0   0.240  -7.4257  -0.9813  -2.2769
 EM9  H14  H   HCH2  0   0.222  -7.9668  -0.7408  -0.6347
 EM9  H15  H   HCH2  0   0.218  -6.5257   1.2666  -2.4441
 EM9  H16  H   HCH2  0   0.232  -8.2101   1.3382  -1.9497
 EM9  H17  H   HCH1  0   0.228  -4.7449   1.4049  -0.8098
 EM9  H18  H   HCH3  0   0.240  -8.7722   2.2322   0.3650
 EM9  H19  H   HCH3  0   0.239  -8.0857   0.7413   0.9758
 EM9  H20  H   HCH3  0   0.233  -7.5464   2.2731   1.6247
 EM9  H21  H   HCH1  0   0.221  -5.7481   3.3082  -1.5503
 EM9  H22  H   HOH1  0   0.452  -7.2076   4.9801  -1.1829
 EM9  H23  H   HCH1  0   0.298  -6.1647   4.1489   1.3229
 EM9  H24  H   HCH2  0   0.248  -5.2867   2.1473   2.0814
 EM9  H25  H   HCH2  0   0.258  -3.8363   2.4119   1.1336
 EM9  C1   C   CH2   0  -0.415  -1.6027  -0.7484   0.8798
 EM9  C2   C   CH2   0  -0.411  -0.3802  -0.6026  -0.0171
 EM9  C3   C   CH2   0  -0.411   0.9289  -0.7173   0.7540
 EM9  C4   C   CH2   0  -0.412   2.1693  -0.5383  -0.1114
 EM9  C5   C   CH2   0  -0.411   3.4667  -0.6358   0.6816
 EM9  C6   C   CH2   0  -0.413   4.7138  -0.4299  -0.1681
 EM9  C7   C   CH2   0  -0.415   6.0065  -0.5131   0.6339
 EM9  C8   C   CH2   0  -0.404   7.2479  -0.2720  -0.2158
 EM9  C10  C   CH2   0  -0.601   8.5245  -0.3492   0.6071
 EM9  C11  C   C     0   0.574   9.7783  -0.0644  -0.1983
 EM9  N1   N   NT    0  -0.452  10.9633  -0.2104   0.4318
 EM9  O1   O   O     0  -0.513   9.7134   0.2857  -1.3719
 EM9  C13  C   CH2   0  -0.301  12.1983   0.0308  -0.2960
 EM9  C14  C   CH2   0  -0.415  12.6784   1.4732  -0.1853
 EM9  C15  C   CH2   0  -0.425  13.9700   1.7145  -0.9562
 EM9  C16  C   CH3   0  -0.660  14.4541   3.1537  -0.8469
 EM9  C17  C   CH3   0  -0.533  11.0983  -0.5983   1.8211
 EM9  H3   H   HCH2  0   0.208  -1.5557   0.0086   1.6711
 EM9  H26  H   HCH2  0   0.212  -1.5579  -1.7170   1.3886
 EM9  H27  H   HCH2  0   0.208  -0.4090  -1.3619  -0.8065
 EM9  H28  H   HCH2  0   0.206  -0.4174   0.3667  -0.5272
 EM9  H29  H   HCH2  0   0.206   0.9393   0.0304   1.5554
 EM9  H30  H   HCH2  0   0.206   0.9704  -1.6924   1.2526
 EM9  H31  H   HCH2  0   0.207   2.1715  -1.2900  -0.9088
 EM9  H32  H   HCH2  0   0.206   2.1246   0.4348  -0.6136
 EM9  H33  H   HCH2  0   0.206   3.4528   0.1068   1.4875
 EM9  H34  H   HCH2  0   0.206   3.5176  -1.6136   1.1739
 EM9  H35  H   HCH2  0   0.208   4.7355  -1.1748  -0.9713
 EM9  H36  H   HCH2  0   0.207   4.6585   0.5463  -0.6628
 EM9  H37  H   HCH2  0   0.209   5.9746   0.2207   1.4473
 EM9  H38  H   HCH2  0   0.209   6.0718  -1.4952   1.1156
 EM9  H39  H   HCH2  0   0.218   7.2827  -1.0053  -1.0263
 EM9  H40  H   HCH2  0   0.218   7.1734   0.7087  -0.6922
 EM9  H41  H   HCH2  0   0.263   8.4690   0.3659   1.4353
 EM9  H42  H   HCH2  0   0.261   8.6035  -1.3339   1.0788
 EM9  H43  H   HCH2  0   0.241  12.9586  -0.6483   0.0985
 EM9  H44  H   HCH2  0   0.243  12.0563  -0.2342  -1.3433
 EM9  H45  H   HCH2  0   0.222  11.8965   2.1391  -0.5615
 EM9  H46  H   HCH2  0   0.215  12.8275   1.7317   0.8684
 EM9  H47  H   HCH2  0   0.215  14.7476   1.0374  -0.5892
 EM9  H48  H   HCH2  0   0.216  13.8163   1.4583  -2.0089
 EM9  H49  H   HCH3  0   0.227  15.3678   3.3140  -1.4202
 EM9  H50  H   HCH3  0   0.217  13.7022   3.8508  -1.2215
 EM9  H51  H   HCH3  0   0.217  14.6616   3.4215   0.1907
 EM9  H52  H   HCH3  0   0.242  11.1906  -1.6809   1.9369
 EM9  H53  H   HCH3  0   0.253  11.9940  -0.1377   2.2354
 EM9  H54  H   HCH3  0   0.256  10.2599  -0.2578   2.4227

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
 EM9  OBH  CBG  single    1.351  0.020  1.351
 EM9  CBG  CBF  aromatic  1.387  0.020  1.387
 EM9  CBG  CBI  aromatic  1.392  0.020  1.392
 EM9  CBF  CBE  aromatic  1.394  0.020  1.394
 EM9  CBI  CBJ  aromatic  1.383  0.020  1.383
 EM9  CBD  CBE  single    1.508  0.020  1.508
 EM9  CBD  CAK  single    1.526  0.020  1.526
 EM9  CBE  CBK  aromatic  1.398  0.020  1.398
 EM9  CBJ  CBK  aromatic  1.396  0.020  1.396
 EM9  CBK  CBL  single    1.515  0.020  1.515
 EM9  C9   CAC  single    1.532  0.020  1.532
 EM9  CAK  CAJ  single    1.529  0.020  1.529
 EM9  CAK  CAL  single    1.532  0.020  1.532
 EM9  CAJ  CBL  single    1.536  0.020  1.536
 EM9  CAJ  CAD  single    1.517  0.020  1.517
 EM9  CAE  CAD  single    1.528  0.020  1.528
 EM9  CAE  CAF  single    1.539  0.020  1.539
 EM9  CBL  C49  single    1.536  0.020  1.536
 EM9  CAD  CAC  single    1.536  0.020  1.536
 EM9  CAF  CAH  single    1.541  0.020  1.541
 EM9  CAF  CL   single    1.811  0.020  1.811
 EM9  C49  CAB  single    1.533  0.020  1.533
 EM9  CAC  CAH  single    1.532  0.020  1.532
 EM9  CAC  CAB  single    1.526  0.020  1.526
 EM9  CAH  OAI  single    1.398  0.020  1.398
 EM9  CAL  H1   single    0.970  0.020  1.090
 EM9  CAL  H2   single    0.970  0.020  1.090
 EM9  CAK  H4   single    0.970  0.020  1.090
 EM9  CAJ  H5   single    0.970  0.020  1.090
 EM9  CBD  H6   single    0.970  0.020  1.090
 EM9  CBD  H7   single    0.970  0.020  1.090
 EM9  CBF  H8   single    0.930  0.020  1.080
 EM9  OBH  H9   single    0.850  0.020  0.980
 EM9  CBI  H10  single    0.930  0.020  1.080
 EM9  CBJ  H11  single    0.930  0.020  1.080
 EM9  CBL  H12  single    0.970  0.020  1.090
 EM9  C49  H13  single    0.970  0.020  1.090
 EM9  C49  H14  single    0.970  0.020  1.090
 EM9  CAB  H15  single    0.970  0.020  1.090
 EM9  CAB  H16  single    0.970  0.020  1.090
 EM9  CAD  H17  single    0.970  0.020  1.090
 EM9  C9   H18  single    0.970  0.020  1.090
 EM9  C9   H19  single    0.970  0.020  1.090
 EM9  C9   H20  single    0.970  0.020  1.090
 EM9  CAH  H21  single    0.970  0.020  1.090
 EM9  OAI  H22  single    0.850  0.020  0.980
 EM9  CAF  H23  single    0.970  0.020  1.090
 EM9  CAE  H24  single    0.970  0.020  1.090
 EM9  CAE  H25  single    0.970  0.020  1.090
 EM9  CAL  C1   single    1.525  0.020  1.525
 EM9  C1   C2   single    1.523  0.020  1.523
 EM9  C2   C3   single    1.524  0.020  1.524
 EM9  C3   C4   single    1.523  0.020  1.523
 EM9  C4   C5   single    1.524  0.020  1.524
 EM9  C5   C6   single    1.523  0.020  1.523
 EM9  C6   C7   single    1.524  0.020  1.524
 EM9  C7   C8   single    1.524  0.020  1.524
 EM9  C8   C10  single    1.521  0.020  1.521
 EM9  C10  C11  single    1.517  0.020  1.517
 EM9  C11  N1   single    1.350  0.020  1.350
 EM9  C11  O1   double    1.227  0.020  1.227
 EM9  N1   C13  single    1.454  0.020  1.454
 EM9  C13  C14  single    1.524  0.020  1.524
 EM9  C14  C15  single    1.523  0.020  1.523
 EM9  C15  C16  single    1.522  0.020  1.522
 EM9  N1   C17  single    1.449  0.020  1.449
 EM9  C1   H3   single    0.970  0.020  1.090
 EM9  C1   H26  single    0.970  0.020  1.090
 EM9  C2   H27  single    0.970  0.020  1.090
 EM9  C2   H28  single    0.970  0.020  1.090
 EM9  C3   H29  single    0.970  0.020  1.090
 EM9  C3   H30  single    0.970  0.020  1.090
 EM9  C4   H31  single    0.970  0.020  1.090
 EM9  C4   H32  single    0.970  0.020  1.090
 EM9  C5   H33  single    0.970  0.020  1.090
 EM9  C5   H34  single    0.970  0.020  1.090
 EM9  C6   H35  single    0.970  0.020  1.090
 EM9  C6   H36  single    0.970  0.020  1.090
 EM9  C7   H37  single    0.970  0.020  1.090
 EM9  C7   H38  single    0.970  0.020  1.090
 EM9  C8   H39  single    0.970  0.020  1.090
 EM9  C8   H40  single    0.970  0.020  1.090
 EM9  C10  H41  single    0.970  0.020  1.090
 EM9  C10  H42  single    0.970  0.020  1.090
 EM9  C13  H43  single    0.970  0.020  1.090
 EM9  C13  H44  single    0.970  0.020  1.090
 EM9  C14  H45  single    0.970  0.020  1.090
 EM9  C14  H46  single    0.970  0.020  1.090
 EM9  C15  H47  single    0.970  0.020  1.090
 EM9  C15  H48  single    0.970  0.020  1.090
 EM9  C16  H49  single    0.970  0.020  1.090
 EM9  C16  H50  single    0.970  0.020  1.090
 EM9  C16  H51  single    0.970  0.020  1.090
 EM9  C17  H52  single    0.970  0.020  1.090
 EM9  C17  H53  single    0.970  0.020  1.090
 EM9  C17  H54  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
 EM9  C1   CAL  H2   108.31  3.000
 EM9  C1   CAL  H1   109.62  3.000
 EM9  H2   CAL  H1   105.70  3.000
 EM9  C1   CAL  CAK  112.89  3.000
 EM9  H2   CAL  CAK  109.55  3.000
 EM9  H1   CAL  CAK  110.49  3.000
 EM9  H4   CAK  CBD  107.32  3.000
 EM9  H4   CAK  CAJ  107.67  3.000
 EM9  CBD  CAK  CAJ  107.32  3.000
 EM9  H4   CAK  CAL  107.27  3.000
 EM9  CAJ  CAK  CAL  114.24  3.000
 EM9  CBD  CAK  CAL  112.70  3.000
 EM9  H5   CAJ  CAD  108.68  3.000
 EM9  H5   CAJ  CBL  108.19  3.000
 EM9  CAD  CAJ  CBL  107.55  3.000
 EM9  H5   CAJ  CAK  105.96  3.000
 EM9  CAD  CAJ  CAK  114.77  3.000
 EM9  CBL  CAJ  CAK  111.49  3.000
 EM9  H7   CBD  H6   105.40  3.000
 EM9  H7   CBD  CBE  108.54  3.000
 EM9  H6   CBD  CBE  109.24  3.000
 EM9  H7   CBD  CAK  108.80  3.000
 EM9  H6   CBD  CAK  111.10  3.000
 EM9  CBE  CBD  CAK  113.43  3.000
 EM9  CBK  CBE  CBF  119.97  3.000
 EM9  CBK  CBE  CBD  121.94  3.000
 EM9  CBF  CBE  CBD  118.08  3.000
 EM9  H8   CBF  CBG  119.64  3.000
 EM9  H8   CBF  CBE  118.93  3.000
 EM9  CBG  CBF  CBE  121.43  3.000
 EM9  CBI  CBG  OBH  118.16  3.000
 EM9  CBI  CBG  CBF  119.06  3.000
 EM9  OBH  CBG  CBF  122.78  3.000
 EM9  H9   OBH  CBG  110.17  3.000
 EM9  H10  CBI  CBJ  120.45  3.000
 EM9  H10  CBI  CBG  120.23  3.000
 EM9  CBJ  CBI  CBG  119.33  3.000
 EM9  H11  CBJ  CBK  119.76  3.000
 EM9  H11  CBJ  CBI  117.70  3.000
 EM9  CBK  CBJ  CBI  122.54  3.000
 EM9  CBL  CBK  CBJ  120.90  3.000
 EM9  CBL  CBK  CBE  121.37  3.000
 EM9  CBJ  CBK  CBE  117.66  3.000
 EM9  H12  CBL  C49  106.80  3.000
 EM9  H12  CBL  CBK  106.99  3.000
 EM9  C49  CBL  CBK  113.60  3.000
 EM9  H12  CBL  CAJ  106.86  3.000
 EM9  C49  CBL  CAJ  110.45  3.000
 EM9  CBK  CBL  CAJ  111.73  3.000
 EM9  H14  C49  H13  106.00  3.000
 EM9  H14  C49  CAB  110.46  3.000
 EM9  H13  C49  CAB  108.04  3.000
 EM9  H14  C49  CBL  108.95  3.000
 EM9  H13  C49  CBL  110.47  3.000
 EM9  CAB  C49  CBL  112.71  3.000
 EM9  H16  CAB  H15  106.70  3.000
 EM9  H16  CAB  CAC  111.21  3.000
 EM9  H15  CAB  CAC  108.80  3.000
 EM9  H16  CAB  C49  109.65  3.000
 EM9  H15  CAB  C49  108.82  3.000
 EM9  CAC  CAB  C49  111.51  3.000
 EM9  CAH  CAC  C9   110.20  3.000
 EM9  CAH  CAC  CAD   98.97  3.000
 EM9  C9   CAC  CAD  113.24  3.000
 EM9  CAH  CAC  CAB  115.06  3.000
 EM9  CAD  CAC  CAB  108.31  3.000
 EM9  C9   CAC  CAB  110.64  3.000
 EM9  H17  CAD  CAE  106.44  3.000
 EM9  H17  CAD  CAC  106.02  3.000
 EM9  CAE  CAD  CAC  104.36  3.000
 EM9  H17  CAD  CAJ  106.68  3.000
 EM9  CAC  CAD  CAJ  112.63  3.000
 EM9  CAE  CAD  CAJ  119.83  3.000
 EM9  H20  C9   H19  106.69  3.000
 EM9  H20  C9   H18  107.41  3.000
 EM9  H19  C9   H18  107.00  3.000
 EM9  H20  C9   CAC  112.90  3.000
 EM9  H19  C9   CAC  112.11  3.000
 EM9  H18  C9   CAC  110.42  3.000
 EM9  H21  CAH  CAF  108.13  3.000
 EM9  H21  CAH  OAI  110.69  3.000
 EM9  CAF  CAH  OAI  114.30  3.000
 EM9  H21  CAH  CAC  107.30  3.000
 EM9  OAI  CAH  CAC  113.05  3.000
 EM9  CAF  CAH  CAC  102.85  3.000
 EM9  H22  OAI  CAH  108.65  3.000
 EM9  H23  CAF  CAE  111.86  3.000
 EM9  H23  CAF  CL   104.60  3.000
 EM9  CAE  CAF  CL   113.02  3.000
 EM9  H23  CAF  CAH  110.36  3.000
 EM9  CL   CAF  CAH  110.52  3.000
 EM9  CAE  CAF  CAH  106.54  3.000
 EM9  H25  CAE  H24  106.92  3.000
 EM9  H25  CAE  CAF  112.53  3.000
 EM9  H24  CAE  CAF  109.71  3.000
 EM9  H25  CAE  CAD  112.57  3.000
 EM9  H24  CAE  CAD  111.78  3.000
 EM9  CAF  CAE  CAD  103.39  3.000
 EM9  H26  C1   H3   105.89  3.000
 EM9  H26  C1   C2   108.99  3.000
 EM9  H3   C1   C2   108.94  3.000
 EM9  H26  C1   CAL  110.19  3.000
 EM9  H3   C1   CAL  108.89  3.000
 EM9  C2   C1   CAL  113.65  3.000
 EM9  H28  C2   H27  106.07  3.000
 EM9  H28  C2   C3   109.35  3.000
 EM9  H27  C2   C3   109.58  3.000
 EM9  H28  C2   C1   109.35  3.000
 EM9  H27  C2   C1   109.68  3.000
 EM9  C3   C2   C1   112.60  3.000
 EM9  H30  C3   H29  105.90  3.000
 EM9  H30  C3   C4   109.40  3.000
 EM9  H29  C3   C4   109.12  3.000
 EM9  H30  C3   C2   109.25  3.000
 EM9  H29  C3   C2   109.08  3.000
 EM9  C4   C3   C2   113.78  3.000
 EM9  H32  C4   H31  106.01  3.000
 EM9  H32  C4   C5   109.27  3.000
 EM9  H31  C4   C5   109.46  3.000
 EM9  H32  C4   C3   109.36  3.000
 EM9  H31  C4   C3   109.54  3.000
 EM9  C5   C4   C3   112.97  3.000
 EM9  H34  C5   H33  105.95  3.000
 EM9  H34  C5   C6   109.46  3.000
 EM9  H33  C5   C6   109.21  3.000
 EM9  H34  C5   C4   109.30  3.000
 EM9  H33  C5   C4   109.18  3.000
 EM9  C6   C5   C4   113.47  3.000
 EM9  H36  C6   H35  106.00  3.000
 EM9  H36  C6   C7   109.22  3.000
 EM9  H35  C6   C7   109.39  3.000
 EM9  H36  C6   C5   109.33  3.000
 EM9  H35  C6   C5   109.47  3.000
 EM9  C7   C6   C5   113.19  3.000
 EM9  H38  C7   H37  106.00  3.000
 EM9  H38  C7   C8   109.78  3.000
 EM9  H37  C7   C8   109.37  3.000
 EM9  H38  C7   C6   109.32  3.000
 EM9  H37  C7   C6   109.23  3.000
 EM9  C8   C7   C6   112.90  3.000
 EM9  H40  C8   H39  106.31  3.000
 EM9  H40  C8   C10  109.80  3.000
 EM9  H39  C8   C10  109.89  3.000
 EM9  H40  C8   C7   109.25  3.000
 EM9  H39  C8   C7   109.46  3.000
 EM9  C10  C8   C7   111.97  3.000
 EM9  H42  C10  H41  105.37  3.000
 EM9  H42  C10  C11  109.75  3.000
 EM9  H41  C10  C11  108.70  3.000
 EM9  H42  C10  C8   109.84  3.000
 EM9  H41  C10  C8   109.47  3.000
 EM9  C11  C10  C8   113.39  3.000
 EM9  O1   C11  N1   121.60  3.000
 EM9  O1   C11  C10  121.19  3.000
 EM9  N1   C11  C10  117.22  3.000
 EM9  C17  N1   C13  116.45  3.000
 EM9  C17  N1   C11  123.94  3.000
 EM9  C13  N1   C11  119.61  3.000
 EM9  H44  C13  H43  106.65  3.000
 EM9  H44  C13  C14  109.94  3.000
 EM9  H43  C13  C14  110.03  3.000
 EM9  H44  C13  N1   109.28  3.000
 EM9  H43  C13  N1   107.89  3.000
 EM9  C14  C13  N1   112.84  3.000
 EM9  H46  C14  H45  106.54  3.000
 EM9  H46  C14  C15  109.52  3.000
 EM9  H45  C14  C15  109.61  3.000
 EM9  H46  C14  C13  109.64  3.000
 EM9  H45  C14  C13  109.02  3.000
 EM9  C15  C14  C13  112.35  3.000
 EM9  H48  C15  H47  106.12  3.000
 EM9  H48  C15  C16  109.58  3.000
 EM9  H47  C15  C16  109.56  3.000
 EM9  H48  C15  C14  109.31  3.000
 EM9  H47  C15  C14  109.55  3.000
 EM9  C16  C15  C14  112.52  3.000
 EM9  H51  C16  H50  107.49  3.000
 EM9  H51  C16  H49  107.73  3.000
 EM9  H50  C16  H49  107.63  3.000
 EM9  H51  C16  C15  111.14  3.000
 EM9  H50  C16  C15  111.10  3.000
 EM9  H49  C16  C15  111.57  3.000
 EM9  H54  C17  H53  106.94  3.000
 EM9  H54  C17  H52  108.48  3.000
 EM9  H53  C17  H52  108.01  3.000
 EM9  H54  C17  N1   112.03  3.000
 EM9  H53  C17  N1   109.16  3.000
 EM9  H52  C17  N1   112.01  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
 EM9  CONST_01  CBI  CBG  CBF  CBE     0.00   0.0  0
 EM9  CONST_02  CBI  CBJ  CBK  CBE     0.00   0.0  0
 EM9  CONST_03  CBJ  CBI  CBG  CBF     0.00   0.0  0
 EM9  CONST_04  CBJ  CBK  CBE  CBF     0.00   0.0  0
 EM9  CONST_05  CBK  CBE  CBF  CBG     0.00   0.0  0
 EM9  CONST_06  CBK  CBJ  CBI  CBG     0.00   0.0  0
 EM9  CONST_07  OBH  CBG  CBF  CBE   180.00   0.0  0
 EM9  CONST_08  CBJ  CBI  CBG  OBH   180.00   0.0  0
 EM9  CONST_09  H8   CBF  CBE  CBD     0.00   0.0  0
 EM9  CONST_10  H11  CBJ  CBK  CBE   180.00   0.0  0
 EM9  CONST_11  H10  CBI  CBG  CBF   180.00   0.0  0
 EM9  CONST_12  C13  N1   C11  C10   180.00   0.0  0
 EM9  CONST_13  C17  N1   C11  C10     0.00   0.0  0
 EM9  CONST_14  C13  N1   C11  O1      0.00   0.0  0
 EM9  CONST_15  C17  N1   C11  O1    180.00   0.0  0
 EM9  Var_01    CBF  CBE  CBD  CAK   160.51  30.0  1
 EM9  Var_02    CAC  CAB  C49  CBL   -53.41  30.0  1
 EM9  Var_03    C2   C1   CAL  CAK  -176.69  30.0  3
 EM9  Var_04    C3   C2   C1   CAL   178.64  30.0  3
 EM9  Var_05    C4   C3   C2   C1   -178.45  30.0  3
 EM9  Var_06    C5   C4   C3   C2    179.14  30.0  3
 EM9  Var_07    C6   C5   C4   C3   -178.81  30.0  3
 EM9  Var_08    C7   C6   C5   C4    179.35  30.0  3
 EM9  Var_09    C8   C7   C6   C5   -178.58  30.0  3
 EM9  Var_10    C10  C8   C7   C6    179.56  30.0  3
 EM9  Var_11    C11  C10  C8   C7   -177.93  30.0  3
 EM9  Var_12    N1   C11  C10  C8   -175.16  30.0  3
 EM9  Var_13    C14  C13  N1   C11    91.17  30.0  3
 EM9  Var_14    C15  C14  C13  N1   -179.78  30.0  3
 EM9  Var_15    C16  C15  C14  C13  -179.93  30.0  3
 EM9  Var_16    H52  C17  N1   C11    91.60  30.0  3
 EM9  Var_17    H49  C16  C15  C14  -178.86  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
 EM9  chir_01  CAK  CBD  CAJ  CAL  positiv
 EM9  chir_02  CAJ  CAK  CBL  CAD  positiv
 EM9  chir_03  CBL  C49  CAJ  CBK  negativ
 EM9  chir_04  CAC  CAH  CAD  CAB  positiv
 EM9  chir_05  CAD  CAC  CAE  CAJ  negativ
 EM9  chir_06  CAH  OAI  CAF  CAC  negativ
 EM9  chir_07  CAF  CL   CAE  CAH  positiv

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
 EM9  plan-1  C10  0.020
 EM9  plan-1  C11  0.020
 EM9  plan-1  N1   0.020
 EM9  plan-1  O1   0.020
 EM9  plan-1  C13  0.020
 EM9  plan-1  C17  0.020
 EM9  plan-2  CBD  0.020
 EM9  plan-2  CBE  0.020
 EM9  plan-2  CBF  0.020
 EM9  plan-2  CBG  0.020
 EM9  plan-2  OBH  0.020
 EM9  plan-2  CBI  0.020
 EM9  plan-2  CBJ  0.020
 EM9  plan-2  CBK  0.020
 EM9  plan-2  CBL  0.020
 EM9  plan-2  H8   0.020
 EM9  plan-2  H10  0.020
 EM9  plan-2  H11  0.020

