# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 02:57:35 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F
#
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
 6EE  6EE  (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide  ligand  76  46  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6EE
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
 6EE  C2   C   CH2   0  -0.306   1.6269  -0.1106   0.2620
 6EE  C3   C   CH1   0   0.048   0.7912   0.9935  -0.3644
 6EE  O8   O   O     0  -0.506   6.5473  -0.1541  -1.1765
 6EE  C9   C   CH2   0  -0.479   7.8347  -2.4438  -0.1335
 6EE  C10  C   CT    0   0.976   8.6640  -3.0156  -1.2643
 6EE  C13  C   CH2   0  -0.458   0.5259   2.1375   0.5939
 6EE  C15  C   CR6   0   0.036  -0.9439   4.1065   1.0957
 6EE  C20  C   CR6   0   0.207  -1.8558   3.7305   2.0848
 6EE  C30  C   CR16  0  -0.313  -3.4222  -2.4372   1.7234
 6EE  C34  C   CR16  0  -0.313  -1.4437  -2.2836   0.3872
 6EE  C31  C   CR16  0  -0.200  -3.0801  -3.7328   2.0872
 6EE  C33  C   CR16  0  -0.202  -1.0860  -3.5743   0.7418
 6EE  C35  C   CR16  0  -0.456  -4.6521  -1.1374  -1.2095
 6EE  C39  C   CR16  0  -0.504  -3.1277   0.5781  -1.9218
 6EE  C37  C   CR16  0  -0.576  -4.7891  -0.2659  -3.4720
 6EE  C19  C   CR16  0  -0.080  -2.2254   4.6396   3.0660
 6EE  C17  C   CR16  0  -0.201  -0.8845   6.2575   2.2024
 6EE  C28  C   CR6   0   0.164  -2.6094  -1.6946   0.8728
 6EE  C29  C   CR6   0   0.202  -3.5908  -0.2791  -0.9296
 6EE  C36  C   CR6   0   0.570  -5.2234  -1.1070  -2.4647
 6EE  C38  C   CR6   0   0.569  -3.7328   0.5662  -3.1636
 6EE  C16  C   CR6   0   0.405  -0.4736   5.4049   1.1946
 6EE  C32  C   CR6   0  -0.054  -1.9129  -4.2906   1.5932
 6EE  C23  C   C     0   0.523  -3.3955   1.9981   1.3314
 6EE  C6   C   C     0   0.764   5.9331  -1.1827  -0.9980
 6EE  C    C   CH2   0  -0.193   1.6218   0.4837  -2.4870
 6EE  C1   C   CH1   0  -0.182   2.4690  -0.6591  -1.9414
 6EE  C14  C   CH2   0  -0.529  -0.4754   3.1543   0.0382
 6EE  C4   C   CH2   0  -0.159   3.9204  -0.2181  -1.7730
 6EE  C27  C   CH1   0  -0.414  -2.9390  -0.2828   0.4371
 6EE  C24  C   CH1   0  -0.227  -3.7510   0.5203   1.4937
 6EE  N18  N   N     0  -0.393  -1.7499   5.8747   3.1284
 6EE  N22  N   NH1   0  -0.749  -2.3774   2.4179   2.1201
 6EE  N7   N   NH1   0  -0.671   6.4549  -2.3232  -0.4932
 6EE  N    N   NH1   0  -0.598   1.8333  -1.1502  -0.7292
 6EE  N26  N   NH2   0  -0.773  -5.1637   0.2528   1.4178
 6EE  O25  O   O     0  -0.454  -3.9488   2.7183   0.5218
 6EE  O    O   O2    0  -0.489   1.4246   1.4960  -1.5228
 6EE  O5   O   O2    0  -0.485   4.6375  -1.3438  -1.2648
 6EE  F41  F   F     0  -0.309  -6.2455  -1.9324  -2.7270
 6EE  F40  F   F     0  -0.308  -3.2741   1.3950  -4.1101
 6EE  F21  F   F     0  -0.299   0.4146   5.8556   0.2995
 6EE  F    F   F     0  -0.311   8.2542  -4.2431  -1.6139
 6EE  F11  F   F     0  -0.304   8.6056  -2.2632  -2.3695
 6EE  F12  F   F     0  -0.308   9.9527  -3.1119  -0.9127
 6EE  CL   CL  CL    0  -0.132  -1.4781  -5.9066   2.0485
 6EE  H1   H   HCH2  0   0.220   2.5562   0.3219   0.6636
 6EE  H2   H   HCH2  0   0.245   1.0843  -0.5341   1.1099
 6EE  H3   H   HCH1  0   0.182  -0.1734   0.5415  -0.6630
 6EE  H4   H   HCH2  0   0.305   7.9280  -3.1035   0.7297
 6EE  H5   H   HCH2  0   0.293   8.2449  -1.4745   0.1489
 6EE  H6   H   HCH2  0   0.245   0.1393   1.7065   1.5211
 6EE  H7   H   HCH2  0   0.257   1.4648   2.6348   0.8521
 6EE  H9   H   HCR6  0   0.264  -0.7855  -1.7344  -0.2776
 6EE  H10  H   HCR6  0   0.279  -3.7221  -4.2971   2.7498
 6EE  H11  H   HCR6  0   0.278  -0.1724  -4.0103   0.3606
 6EE  H12  H   HCR6  0   0.285  -5.0284  -1.8241  -0.4643
 6EE  H13  H   HCR6  0   0.266  -2.2995   1.2510  -1.7449
 6EE  H14  H   HCR6  0   0.304  -5.2483  -0.2658  -4.4518
 6EE  H15  H   HCR6  0   0.280  -2.9327   4.3419   3.8326
 6EE  H16  H   HCR6  0   0.288  -0.4991   7.2700   2.2532
 6EE  H17  H   HCH2  0   0.244   2.0997   0.9478  -3.3514
 6EE  H18  H   HCH2  0   0.221   0.6561   0.0756  -2.8149
 6EE  H19  H   HCH1  0   0.260   2.4431  -1.4617  -2.6854
 6EE  H20  H   HCH2  0   0.278  -0.0354   3.6980  -0.7959
 6EE  H21  H   HCH2  0   0.254  -1.3447   2.6326  -0.3652
 6EE  H22  H   HCH2  0   0.242   4.3319   0.0865  -2.7386
 6EE  H23  H   HCH2  0   0.234   4.0086   0.6255  -1.0853
 6EE  H24  H   HCH1  0   0.271  -1.9762   0.2293   0.3336
 6EE  H25  H   HCH1  0   0.279  -3.4010   0.1882   2.4750
 6EE  H26  H   HNH1  0   0.421  -2.0511   1.8079   2.8553
 6EE  H27  H   HNH1  0   0.414   5.8500  -3.1157  -0.3486
 6EE  H28  H   HNH1  0   0.360   2.3523  -1.9239  -0.3369
 6EE  H30  H   HNH2  0   0.366  -5.6313   0.6349   2.2303
 6EE  H31  H   HNH2  0   0.358  -5.5677   0.7072   0.6077
 6EE  H8   H   HCR6  0   0.275  -4.3414  -2.0113   2.1036

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
 6EE  F40  C38  single    1.339  0.020  1.339
 6EE  C37  C38  aromatic  1.380  0.020  1.380
 6EE  C37  C36  aromatic  1.382  0.020  1.382
 6EE  C38  C39  aromatic  1.381  0.020  1.381
 6EE  F41  C36  single    1.340  0.020  1.340
 6EE  C36  C35  aromatic  1.379  0.020  1.379
 6EE  C39  C29  aromatic  1.391  0.020  1.391
 6EE  C35  C29  aromatic  1.393  0.020  1.393
 6EE  C29  C27  single    1.514  0.020  1.514
 6EE  C33  C34  aromatic  1.386  0.020  1.386
 6EE  C33  C32  aromatic  1.386  0.020  1.386
 6EE  CL   C32  single    1.734  0.020  1.734
 6EE  C34  C28  aromatic  1.393  0.020  1.393
 6EE  C32  C31  aromatic  1.385  0.020  1.385
 6EE  C28  C27  single    1.514  0.020  1.514
 6EE  C28  C30  aromatic  1.391  0.020  1.391
 6EE  C31  C30  aromatic  1.389  0.020  1.389
 6EE  C27  C24  single    1.556  0.020  1.556
 6EE  N26  C24  single    1.440  0.020  1.440
 6EE  C24  C23  single    1.529  0.020  1.529
 6EE  O8   C6   double    1.211  0.020  1.211
 6EE  C23  N22  single    1.355  0.020  1.355
 6EE  C23  O25  double    1.217  0.020  1.217
 6EE  C6   O5   single    1.333  0.020  1.333
 6EE  C6   N7   single    1.352  0.020  1.352
 6EE  C4   O5   single    1.428  0.020  1.428
 6EE  C4   C1   single    1.526  0.020  1.526
 6EE  N22  C20  single    1.413  0.020  1.413
 6EE  C13  C14  single    1.531  0.020  1.531
 6EE  C13  C3   single    1.516  0.020  1.516
 6EE  C2   N    single    1.451  0.020  1.451
 6EE  C2   C3   single    1.520  0.020  1.520
 6EE  N7   C9   single    1.431  0.020  1.431
 6EE  C14  C15  single    1.498  0.020  1.498
 6EE  N    C1   single    1.454  0.020  1.454
 6EE  C3   O    single    1.413  0.020  1.413
 6EE  O    C    single    1.412  0.020  1.412
 6EE  C1   C    single    1.524  0.020  1.524
 6EE  C20  C15  aromatic  1.397  0.020  1.397
 6EE  C20  C19  aromatic  1.388  0.020  1.388
 6EE  C9   C10  single    1.514  0.020  1.514
 6EE  C15  C16  aromatic  1.384  0.020  1.384
 6EE  C19  N18  aromatic  1.325  0.020  1.325
 6EE  F12  C10  single    1.339  0.020  1.339
 6EE  C10  F11  single    1.338  0.020  1.338
 6EE  C10  F    single    1.340  0.020  1.340
 6EE  C16  F21  single    1.339  0.020  1.339
 6EE  C16  C17  aromatic  1.382  0.020  1.382
 6EE  N18  C17  aromatic  1.324  0.020  1.324
 6EE  C2   H1   single    0.970  0.020  1.090
 6EE  C2   H2   single    0.970  0.020  1.090
 6EE  C3   H3   single    0.970  0.020  1.090
 6EE  C9   H4   single    0.970  0.020  1.090
 6EE  C9   H5   single    0.970  0.020  1.090
 6EE  C13  H6   single    0.970  0.020  1.090
 6EE  C13  H7   single    0.970  0.020  1.090
 6EE  C30  H8   single    0.930  0.020  1.080
 6EE  C34  H9   single    0.930  0.020  1.080
 6EE  C31  H10  single    0.930  0.020  1.080
 6EE  C33  H11  single    0.930  0.020  1.080
 6EE  C35  H12  single    0.930  0.020  1.080
 6EE  C39  H13  single    0.930  0.020  1.080
 6EE  C37  H14  single    0.930  0.020  1.080
 6EE  C19  H15  single    0.930  0.020  1.080
 6EE  C17  H16  single    0.930  0.020  1.080
 6EE  C    H17  single    0.970  0.020  1.090
 6EE  C    H18  single    0.970  0.020  1.090
 6EE  C1   H19  single    0.970  0.020  1.090
 6EE  C14  H20  single    0.970  0.020  1.090
 6EE  C14  H21  single    0.970  0.020  1.090
 6EE  C4   H22  single    0.970  0.020  1.090
 6EE  C4   H23  single    0.970  0.020  1.090
 6EE  C27  H24  single    0.970  0.020  1.090
 6EE  C24  H25  single    0.970  0.020  1.090
 6EE  N22  H26  single    0.860  0.020  1.020
 6EE  N7   H27  single    0.860  0.020  1.020
 6EE  N    H28  single    0.890  0.020  1.040
 6EE  N26  H30  single    0.890  0.020  1.040
 6EE  N26  H31  single    0.890  0.020  1.040

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
 6EE  H2   C2   H1   106.77  3.000
 6EE  H2   C2   N    108.85  3.000
 6EE  H1   C2   N    114.24  3.000
 6EE  H2   C2   C3   109.18  3.000
 6EE  H1   C2   C3   109.22  3.000
 6EE  N    C2   C3   108.49  3.000
 6EE  H3   C3   O    108.36  3.000
 6EE  H3   C3   C13  109.05  3.000
 6EE  O    C3   C13  109.17  3.000
 6EE  H3   C3   C2   107.09  3.000
 6EE  O    C3   C2   110.48  3.000
 6EE  C13  C3   C2   112.58  3.000
 6EE  H5   C9   H4   107.51  3.000
 6EE  H5   C9   N7   110.68  3.000
 6EE  H4   C9   N7   109.42  3.000
 6EE  H5   C9   C10  108.86  3.000
 6EE  H4   C9   C10  108.41  3.000
 6EE  N7   C9   C10  111.84  3.000
 6EE  F12  C10  F11  107.41  3.000
 6EE  F11  C10  F    106.62  3.000
 6EE  F12  C10  F    107.27  3.000
 6EE  F    C10  C9   111.91  3.000
 6EE  F11  C10  C9   112.36  3.000
 6EE  F12  C10  C9   110.98  3.000
 6EE  H7   C13  H6   106.42  3.000
 6EE  H7   C13  C14  110.19  3.000
 6EE  H6   C13  C14  109.78  3.000
 6EE  H7   C13  C3   110.01  3.000
 6EE  H6   C13  C3   107.49  3.000
 6EE  C14  C13  C3   112.72  3.000
 6EE  C14  C15  C16  122.70  3.000
 6EE  C16  C15  C20  115.06  3.000
 6EE  C14  C15  C20  122.20  3.000
 6EE  N22  C20  C19  119.51  3.000
 6EE  C19  C20  C15  119.88  3.000
 6EE  N22  C20  C15  120.58  3.000
 6EE  H8   C30  C28  120.07  3.000
 6EE  H8   C30  C31  118.98  3.000
 6EE  C28  C30  C31  120.95  3.000
 6EE  H9   C34  C28  120.48  3.000
 6EE  H9   C34  C33  118.15  3.000
 6EE  C28  C34  C33  121.37  3.000
 6EE  H10  C31  C32  120.58  3.000
 6EE  H10  C31  C30  120.07  3.000
 6EE  C32  C31  C30  119.35  3.000
 6EE  H11  C33  C32  120.80  3.000
 6EE  H11  C33  C34  120.22  3.000
 6EE  C32  C33  C34  118.98  3.000
 6EE  H12  C35  C36  119.82  3.000
 6EE  H12  C35  C29  121.19  3.000
 6EE  C36  C35  C29  118.99  3.000
 6EE  H13  C39  C38  119.19  3.000
 6EE  H13  C39  C29  121.45  3.000
 6EE  C38  C39  C29  119.35  3.000
 6EE  H14  C37  C38  121.82  3.000
 6EE  H14  C37  C36  121.78  3.000
 6EE  C38  C37  C36  116.40  3.000
 6EE  H15  C19  N18  117.16  3.000
 6EE  H15  C19  C20  119.58  3.000
 6EE  N18  C19  C20  123.26  3.000
 6EE  H16  C17  N18  118.00  3.000
 6EE  H16  C17  C16  120.28  3.000
 6EE  N18  C17  C16  121.72  3.000
 6EE  C27  C28  C34  118.43  3.000
 6EE  C27  C28  C30  123.13  3.000
 6EE  C34  C28  C30  118.44  3.000
 6EE  C27  C29  C39  120.14  3.000
 6EE  C27  C29  C35  120.51  3.000
 6EE  C39  C29  C35  119.35  3.000
 6EE  F41  C36  C37  118.16  3.000
 6EE  F41  C36  C35  118.72  3.000
 6EE  C37  C36  C35  123.12  3.000
 6EE  F40  C38  C37  118.53  3.000
 6EE  C37  C38  C39  122.79  3.000
 6EE  F40  C38  C39  118.68  3.000
 6EE  F21  C16  C17  118.48  3.000
 6EE  C17  C16  C15  121.97  3.000
 6EE  F21  C16  C15  119.55  3.000
 6EE  CL   C32  C33  119.55  3.000
 6EE  CL   C32  C31  119.54  3.000
 6EE  C33  C32  C31  120.91  3.000
 6EE  O25  C23  N22  123.08  3.000
 6EE  O25  C23  C24  122.49  3.000
 6EE  N22  C23  C24  114.37  3.000
 6EE  O5   C6   N7   110.37  3.000
 6EE  N7   C6   O8   125.15  3.000
 6EE  O5   C6   O8   124.48  3.000
 6EE  H18  C    H17  107.85  3.000
 6EE  H18  C    O    110.33  3.000
 6EE  H17  C    O    107.29  3.000
 6EE  H18  C    C1   108.49  3.000
 6EE  H17  C    C1   111.05  3.000
 6EE  O    C    C1   111.77  3.000
 6EE  H19  C1   N    107.97  3.000
 6EE  H19  C1   C4   108.02  3.000
 6EE  N    C1   C4   114.92  3.000
 6EE  H19  C1   C    107.06  3.000
 6EE  N    C1   C    107.98  3.000
 6EE  C4   C1   C    110.58  3.000
 6EE  H21  C14  H20  106.11  3.000
 6EE  H21  C14  C15  108.40  3.000
 6EE  H20  C14  C15  110.48  3.000
 6EE  H21  C14  C13  109.73  3.000
 6EE  H20  C14  C13  110.21  3.000
 6EE  C15  C14  C13  111.73  3.000
 6EE  H23  C4   H22  108.10  3.000
 6EE  H23  C4   O5   110.14  3.000
 6EE  H22  C4   O5   110.18  3.000
 6EE  H23  C4   C1   111.68  3.000
 6EE  H22  C4   C1   109.95  3.000
 6EE  O5   C4   C1   106.80  3.000
 6EE  H24  C27  C24  106.35  3.000
 6EE  H24  C27  C29  106.98  3.000
 6EE  C24  C27  C29  112.77  3.000
 6EE  H24  C27  C28  105.77  3.000
 6EE  C24  C27  C28  113.55  3.000
 6EE  C29  C27  C28  110.84  3.000
 6EE  H25  C24  N26  107.76  3.000
 6EE  H25  C24  C27  106.60  3.000
 6EE  N26  C24  C27  112.36  3.000
 6EE  H25  C24  C23  108.33  3.000
 6EE  N26  C24  C23  113.72  3.000
 6EE  C27  C24  C23  107.79  3.000
 6EE  C17  N18  C19  118.11  3.000
 6EE  H26  N22  C23  118.67  3.000
 6EE  H26  N22  C20  117.40  3.000
 6EE  C23  N22  C20  123.42  3.000
 6EE  H27  N7   C6   119.04  3.000
 6EE  H27  N7   C9   118.47  3.000
 6EE  C6   N7   C9   122.49  3.000
 6EE  H28  N    C1   110.95  3.000
 6EE  H28  N    C2   110.87  3.000
 6EE  C1   N    C2   112.93  3.000
 6EE  H31  N26  H30  106.76  3.000
 6EE  H31  N26  C24  110.50  3.000
 6EE  H30  N26  C24  109.93  3.000
 6EE  C    O    C3   111.57  3.000
 6EE  C4   O5   C6   117.66  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
 6EE  CONST_01  N18  C19  C20  C15     0.00   0.0  0
 6EE  CONST_02  N18  C17  C16  C15     0.00   0.0  0
 6EE  CONST_03  C17  C16  C15  C20     0.00   0.0  0
 6EE  CONST_04  C17  N18  C19  C20     0.00   0.0  0
 6EE  CONST_05  C33  C34  C28  C30     0.00   0.0  0
 6EE  CONST_06  C33  C32  C31  C30     0.00   0.0  0
 6EE  CONST_07  C31  C32  C33  C34     0.00   0.0  0
 6EE  CONST_08  C31  C30  C28  C34     0.00   0.0  0
 6EE  CONST_09  C38  C37  C36  C35     0.00   0.0  0
 6EE  CONST_10  C38  C39  C29  C35     0.00   0.0  0
 6EE  CONST_11  C36  C37  C38  C39     0.00   0.0  0
 6EE  CONST_12  C36  C35  C29  C39     0.00   0.0  0
 6EE  CONST_13  C29  C39  C38  C37     0.00   0.0  0
 6EE  CONST_14  C29  C35  C36  C37     0.00   0.0  0
 6EE  CONST_15  C16  C15  C20  C19     0.00   0.0  0
 6EE  CONST_16  C16  C17  N18  C19     0.00   0.0  0
 6EE  CONST_17  C32  C33  C34  C28     0.00   0.0  0
 6EE  CONST_18  C32  C31  C30  C28     0.00   0.0  0
 6EE  CONST_19  F21  C16  C15  C20   180.00   0.0  0
 6EE  CONST_20  CL   C32  C31  C30   180.00   0.0  0
 6EE  CONST_21  CL   C32  C33  C34   180.00   0.0  0
 6EE  CONST_22  C27  C28  C30  C31   180.00   0.0  0
 6EE  CONST_23  C27  C28  C34  C33   180.00   0.0  0
 6EE  CONST_24  C14  C15  C20  C19   180.00   0.0  0
 6EE  CONST_25  C14  C15  C16  C17   180.00   0.0  0
 6EE  CONST_26  F40  C38  C39  C29   180.00   0.0  0
 6EE  CONST_27  F41  C36  C35  C29   180.00   0.0  0
 6EE  CONST_28  F40  C38  C37  C36   180.00   0.0  0
 6EE  CONST_29  C27  C29  C35  C36   180.00   0.0  0
 6EE  CONST_30  F41  C36  C37  C38   180.00   0.0  0
 6EE  CONST_31  C27  C29  C39  C38   180.00   0.0  0
 6EE  CONST_32  N22  C20  C15  C16   180.00   0.0  0
 6EE  CONST_33  N22  C20  C19  N18   180.00   0.0  0
 6EE  CONST_34  F21  C16  C17  N18   180.00   0.0  0
 6EE  CONST_35  H15  C19  C20  C15   180.00   0.0  0
 6EE  CONST_36  H16  C17  C16  C15   180.00   0.0  0
 6EE  CONST_37  H9   C34  C28  C30   180.00   0.0  0
 6EE  CONST_38  H8   C30  C28  C34   180.00   0.0  0
 6EE  CONST_39  H11  C33  C32  C31   180.00   0.0  0
 6EE  CONST_40  H10  C31  C32  C33   180.00   0.0  0
 6EE  CONST_41  H14  C37  C36  C35   180.00   0.0  0
 6EE  CONST_42  H13  C39  C29  C35   180.00   0.0  0
 6EE  CONST_43  H12  C35  C29  C39   180.00   0.0  0
 6EE  CONST_47  C24  C23  N22  C20   180.00   0.0  0
 6EE  CONST_48  O25  C23  N22  C20     0.00   0.0  0
 6EE  Var_01    C1   N    C2   C3     57.28  30.0  1
 6EE  Var_02    C1   C    O    C3    -58.79  30.0  1
 6EE  Var_03    C15  C14  C13  C3    167.87  30.0  3
 6EE  Var_04    C20  C15  C14  C13   -74.79  30.0  2
 6EE  Var_05    C1   C4   O5   C6   -178.05  30.0  2
 6EE  Var_06    C9   N7   C6   O8     -1.37  30.0  2
 6EE  Var_07    C6   N7   C9   C10   -93.76  30.0  1
 6EE  Var_08    N7   C6   O5   C4    178.33  30.0  2
 6EE  Var_09    F12  C10  C9   N7    179.55  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
 6EE  chir_01  C3   C13  C2   O    positiv
 6EE  chir_02  C1   N    C    C4   negativ
 6EE  chir_03  C27  C29  C28  C24  positiv
 6EE  chir_04  C24  N26  C27  C23  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
 6EE  plan-1  C15  0.020
 6EE  plan-1  C20  0.020
 6EE  plan-1  C19  0.020
 6EE  plan-1  C17  0.020
 6EE  plan-1  C16  0.020
 6EE  plan-1  C14  0.020
 6EE  plan-1  N18  0.020
 6EE  plan-1  N22  0.020
 6EE  plan-1  F21  0.020
 6EE  plan-1  H15  0.020
 6EE  plan-1  H16  0.020
 6EE  plan-2  C30  0.020
 6EE  plan-2  C34  0.020
 6EE  plan-2  C31  0.020
 6EE  plan-2  C33  0.020
 6EE  plan-2  C28  0.020
 6EE  plan-2  C32  0.020
 6EE  plan-2  C27  0.020
 6EE  plan-2  CL   0.020
 6EE  plan-2  H9   0.020
 6EE  plan-2  H10  0.020
 6EE  plan-2  H11  0.020
 6EE  plan-2  H8   0.020
 6EE  plan-3  C35  0.020
 6EE  plan-3  C39  0.020
 6EE  plan-3  C37  0.020
 6EE  plan-3  C29  0.020
 6EE  plan-3  C36  0.020
 6EE  plan-3  C38  0.020
 6EE  plan-3  C27  0.020
 6EE  plan-3  F41  0.020
 6EE  plan-3  F40  0.020
 6EE  plan-3  H12  0.020
 6EE  plan-3  H13  0.020
 6EE  plan-3  H14  0.020
 6EE  plan-4  C20  0.020
 6EE  plan-4  C23  0.020
 6EE  plan-4  C24  0.020
 6EE  plan-4  N22  0.020
 6EE  plan-4  O25  0.020
 6EE  plan-4  H26  0.020
 6EE  plan-5  O8   0.020
 6EE  plan-5  C6   0.020
 6EE  plan-5  N7   0.020
 6EE  plan-5  O5   0.020

