# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:12:19 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@@H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C
#
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
 EEH  EEH  N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide  ligand  82  42  .  2022-07-24  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_EEH
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
 EEH  O3    O  O     0  -0.492    3.9004   4.3216   0.4155
 EEH  C31   C  C     0   0.545    4.9238   4.6648  -0.1555
 EEH  N3    N  NH1   0  -0.625    5.5422   5.8268   0.0761
 EEH  C32   C  CH3   0  -0.513    5.0369   6.8016   1.0142
 EEH  C30   C  CH2   0  -0.437    5.5673   3.8024  -1.2353
 EEH  N2    N  NT    0  -0.463    5.1995   2.4168  -1.0979
 EEH  C20   C  CH2   0  -0.254    4.1354   1.9080  -1.9469
 EEH  C19   C  CH2   0  -0.367    4.1023   0.3973  -1.9154
 EEH  C21   C  C     0   0.584    5.6866   1.7582  -0.0308
 EEH  O2    O  O     0  -0.499    6.5062   2.2661   0.7227
 EEH  C22   C  CH1   0  -0.209    5.2483   0.3232   0.2137
 EEH  C23   C  CH2   0  -0.529    6.4387  -0.6253  -0.0651
 EEH  C24   C  CR6   0   0.140    6.0485  -2.0607   0.1269
 EEH  C29   C  CR16  0  -0.302    5.5829  -2.8162  -0.9452
 EEH  C28   C  CR16  0  -0.236    5.1465  -4.1217  -0.7619
 EEH  C27   C  CR16  0  -0.268    5.1788  -4.6934   0.5023
 EEH  C26   C  CR16  0  -0.244    5.6547  -3.9530   1.5774
 EEH  C25   C  CR16  0  -0.287    6.0817  -2.6470   1.3893
 EEH  N1    N  NT    0  -0.480    4.0729  -0.0440  -0.5411
 EEH  C18   C  C     0   0.609    3.0723  -0.7443   0.0573
 EEH  O1    O  O     0  -0.481    3.1149  -1.0136   1.2466
 EEH  C17   C  CH2   0  -0.607    1.9235  -1.1962  -0.8241
 EEH  C14   C  CH1   0  -0.213    0.8336  -1.9493  -0.0702
 EEH  C13   C  CH2   0  -0.440   -0.0389  -2.7490  -1.0374
 EEH  C12   C  CH2   0  -0.463   -1.1309  -3.5191  -0.2976
 EEH  C15   C  CH2   0  -0.426   -0.0447  -1.0177   0.7653
 EEH  C16   C  CH2   0  -0.437   -1.1210  -1.7905   1.5180
 EEH  C11   C  CH1   0  -0.083   -1.9996  -2.6188   0.5785
 EEH  N     N  NH1   0  -0.640   -2.8302  -1.7770  -0.2708
 EEH  C10   C  C     0   0.573   -3.9248  -1.1354   0.1609
 EEH  O     O  O     0  -0.483   -4.3620  -1.2301   1.2962
 EEH  C9    C  CH2   0  -0.700   -4.5763  -0.2308  -0.8808
 EEH  C8    C  CR5   0  -0.206   -6.0201   0.0011  -0.6060
 EEH  C1    C  CR5   0   0.161   -6.5900   0.9859   0.1296
 EEH  C     C  CH3   0  -0.746   -5.8629   2.0893   0.8231
 EEH  S     S  S2    0   0.196   -7.1800  -1.1432  -1.2261
 EEH  C7    C  CR56  0  -0.224   -8.4911  -0.2824  -0.4929
 EEH  C2    C  CR56  0   0.198   -8.0228   0.8450   0.2011
 EEH  C6    C  CR16  0  -0.281   -9.8442  -0.6030  -0.5471
 EEH  C5    C  CR16  0  -0.274  -10.7390   0.2231   0.1081
 EEH  C4    C  CR16  0  -0.251  -10.2928   1.3520   0.8050
 EEH  C3    C  CR16  0  -0.335   -8.9484   1.6653   0.8553
 EEH  H3    H  HNH1  0   0.406    6.4009   6.0323  -0.4065
 EEH  H301  H  HCH2  0   0.298    5.2198   4.1567  -2.2079
 EEH  H302  H  HCH2  0   0.285    6.6524   3.9161  -1.2301
 EEH  H321  H  HCH3  0   0.251    5.7315   7.6354   1.0514
 EEH  H322  H  HCH3  0   0.239    4.0595   7.1821   0.7151
 EEH  H323  H  HCH3  0   0.239    4.9494   6.3837   2.0173
 EEH  H201  H  HCH2  0   0.250    3.1712   2.3154  -1.6291
 EEH  H202  H  HCH2  0   0.261    4.3171   2.2418  -2.9695
 EEH  H191  H  HCH2  0   0.294    3.2366   0.0439  -2.4664
 EEH  H192  H  HCH2  0   0.263    4.9844  -0.0089  -2.4202
 EEH  H22   H  HCH1  0   0.304    5.0021   0.2571   1.2731
 EEH  H231  H  HCH2  0   0.260    6.8046  -0.4694  -1.0833
 EEH  H232  H  HCH2  0   0.270    7.2520  -0.3516   0.6081
 EEH  H29   H  HCR6  0   0.240    5.5672  -2.3825  -1.9387
 EEH  H25   H  HCR6  0   0.242    6.4450  -2.0755   2.2358
 EEH  H28   H  HCR6  0   0.249    4.7860  -4.6920  -1.6087
 EEH  H27   H  HCR6  0   0.251    4.8418  -5.7114   0.6502
 EEH  H26   H  HCR6  0   0.250    5.6907  -4.3940   2.5656
 EEH  H171  H  HCH2  0   0.262    1.4843  -0.3382  -1.3435
 EEH  H172  H  HCH2  0   0.273    2.3387  -1.8367  -1.6101
 EEH  H14   H  HCH1  0   0.223    1.3136  -2.6643   0.6073
 EEH  H131  H  HCH2  0   0.213   -0.4759  -2.0733  -1.7826
 EEH  H132  H  HCH2  0   0.239    0.5778  -3.4526  -1.6030
 EEH  H151  H  HCH2  0   0.240    0.5650  -0.4562   1.4743
 EEH  H152  H  HCH2  0   0.208   -0.5114  -0.2772   0.1049
 EEH  H121  H  HCH2  0   0.245   -1.7578  -4.0743  -1.0000
 EEH  H122  H  HCH2  0   0.239   -0.6614  -4.2617   0.3533
 EEH  H11   H  HCH1  0   0.253   -2.6673  -3.2460   1.1739
 EEH  H161  H  HCH2  0   0.223   -0.6465  -2.4758   2.2280
 EEH  H162  H  HCH2  0   0.240   -1.7423  -1.1156   2.1093
 EEH  H     H  HNH1  0   0.402   -2.5516  -1.6441  -1.2299
 EEH  H91C  H  HCH2  0   0.306   -4.0395   0.7220  -0.8622
 EEH  H92C  H  HCH2  0   0.290   -4.4261  -0.6310  -1.8863
 EEH  HC1   H  HCH3  0   0.245   -6.2384   3.0660   0.5138
 EEH  HC2   H  HCH3  0   0.249   -5.9936   2.0207   1.9047
 EEH  HC3   H  HCH3  0   0.250   -4.7935   2.0675   0.6238
 EEH  H6    H  HCR6  0   0.267  -10.1892  -1.4770  -1.0840
 EEH  HA    H  HCR6  0   0.253   -8.6143   2.5430   1.3953
 EEH  H5    H  HCR6  0   0.259  -11.7957  -0.0083   0.0809
 EEH  H4    H  HCR6  0   0.257  -11.0104   1.9853   1.3099

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
 EEH  O3   C31   double    1.221  0.020  1.221
 EEH  C31  N3    single    1.336  0.020  1.336
 EEH  C31  C30   single    1.524  0.020  1.524
 EEH  N3   C32   single    1.444  0.020  1.444
 EEH  C30  N2    single    1.440  0.020  1.440
 EEH  N2   C20   single    1.453  0.020  1.453
 EEH  N2   C21   single    1.345  0.020  1.345
 EEH  C20  C19   single    1.511  0.020  1.511
 EEH  C19  N1    single    1.444  0.020  1.444
 EEH  C21  O2    double    1.224  0.020  1.224
 EEH  C21  C22   single    1.520  0.020  1.520
 EEH  C22  C23   single    1.547  0.020  1.547
 EEH  C22  N1    single    1.444  0.020  1.444
 EEH  C23  C24   single    1.500  0.020  1.500
 EEH  C24  C29   aromatic  1.392  0.020  1.392
 EEH  C24  C25   aromatic  1.392  0.020  1.392
 EEH  C29  C28   aromatic  1.389  0.020  1.389
 EEH  C28  C27   aromatic  1.388  0.020  1.388
 EEH  C27  C26   aromatic  1.389  0.020  1.389
 EEH  C26  C25   aromatic  1.387  0.020  1.387
 EEH  N1   C18   single    1.360  0.020  1.360
 EEH  C18  O1    double    1.220  0.020  1.220
 EEH  C18  C17   single    1.517  0.020  1.517
 EEH  C17  C14   single    1.524  0.020  1.524
 EEH  C14  C13   single    1.528  0.020  1.528
 EEH  C14  C15   single    1.529  0.020  1.529
 EEH  C13  C12   single    1.527  0.020  1.527
 EEH  C12  C11   single    1.527  0.020  1.527
 EEH  C15  C16   single    1.524  0.020  1.524
 EEH  C16  C11   single    1.530  0.020  1.530
 EEH  C11  N     single    1.456  0.020  1.456
 EEH  N    C10   single    1.340  0.020  1.340
 EEH  C10  O     double    1.220  0.020  1.220
 EEH  C10  C9    single    1.526  0.020  1.526
 EEH  C9   C8    single    1.488  0.020  1.488
 EEH  C8   C1    aromatic  1.355  0.020  1.355
 EEH  C8   S     aromatic  1.743  0.020  1.743
 EEH  C1   C     single    1.492  0.020  1.492
 EEH  C1   C2    aromatic  1.441  0.020  1.441
 EEH  S    C7    aromatic  1.731  0.020  1.731
 EEH  C7   C2    aromatic  1.404  0.020  1.404
 EEH  C7   C6    aromatic  1.392  0.020  1.392
 EEH  C2   C3    aromatic  1.399  0.020  1.399
 EEH  C6   C5    aromatic  1.383  0.020  1.383
 EEH  C5   C4    aromatic  1.400  0.020  1.400
 EEH  C4   C3    aromatic  1.381  0.020  1.381
 EEH  N3   H3    single    0.860  0.020  1.020
 EEH  C30  H301  single    0.970  0.020  1.090
 EEH  C30  H302  single    0.970  0.020  1.090
 EEH  C32  H321  single    0.970  0.020  1.090
 EEH  C32  H322  single    0.970  0.020  1.090
 EEH  C32  H323  single    0.970  0.020  1.090
 EEH  C20  H201  single    0.970  0.020  1.090
 EEH  C20  H202  single    0.970  0.020  1.090
 EEH  C19  H191  single    0.970  0.020  1.090
 EEH  C19  H192  single    0.970  0.020  1.090
 EEH  C22  H22   single    0.970  0.020  1.090
 EEH  C23  H231  single    0.970  0.020  1.090
 EEH  C23  H232  single    0.970  0.020  1.090
 EEH  C29  H29   single    0.930  0.020  1.080
 EEH  C25  H25   single    0.930  0.020  1.080
 EEH  C28  H28   single    0.930  0.020  1.080
 EEH  C27  H27   single    0.930  0.020  1.080
 EEH  C26  H26   single    0.930  0.020  1.080
 EEH  C17  H171  single    0.970  0.020  1.090
 EEH  C17  H172  single    0.970  0.020  1.090
 EEH  C14  H14   single    0.970  0.020  1.090
 EEH  C13  H131  single    0.970  0.020  1.090
 EEH  C13  H132  single    0.970  0.020  1.090
 EEH  C15  H151  single    0.970  0.020  1.090
 EEH  C15  H152  single    0.970  0.020  1.090
 EEH  C12  H121  single    0.970  0.020  1.090
 EEH  C12  H122  single    0.970  0.020  1.090
 EEH  C11  H11   single    0.970  0.020  1.090
 EEH  C16  H161  single    0.970  0.020  1.090
 EEH  C16  H162  single    0.970  0.020  1.090
 EEH  N    H     single    0.860  0.020  1.020
 EEH  C9   H91C  single    0.970  0.020  1.090
 EEH  C9   H92C  single    0.970  0.020  1.090
 EEH  C    HC1   single    0.970  0.020  1.090
 EEH  C    HC2   single    0.970  0.020  1.090
 EEH  C    HC3   single    0.970  0.020  1.090
 EEH  C6   H6    single    0.930  0.020  1.080
 EEH  C3   HA    single    0.930  0.020  1.080
 EEH  C5   H5    single    0.930  0.020  1.080
 EEH  C4   H4    single    0.930  0.020  1.080

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
 EEH  C30   C31  N3    114.79  3.000
 EEH  C30   C31  O3    121.74  3.000
 EEH  N3    C31  O3    123.44  3.000
 EEH  H3    N3   C32   118.18  3.000
 EEH  H3    N3   C31   119.30  3.000
 EEH  C32   N3   C31   122.52  3.000
 EEH  H323  C32  H322  108.31  3.000
 EEH  H323  C32  H321  108.31  3.000
 EEH  H322  C32  H321  108.34  3.000
 EEH  H323  C32  N3    111.53  3.000
 EEH  H322  C32  N3    111.77  3.000
 EEH  H321  C32  N3    108.46  3.000
 EEH  H302  C30  H301  106.68  3.000
 EEH  H302  C30  N2    110.71  3.000
 EEH  H301  C30  N2    108.42  3.000
 EEH  H302  C30  C31   110.95  3.000
 EEH  H301  C30  C31   108.25  3.000
 EEH  N2    C30  C31   111.64  3.000
 EEH  C21   N2   C20   123.85  3.000
 EEH  C21   N2   C30   117.02  3.000
 EEH  C20   N2   C30   117.91  3.000
 EEH  H202  C20  H201  107.77  3.000
 EEH  H202  C20  C19   109.21  3.000
 EEH  H201  C20  C19   110.30  3.000
 EEH  H202  C20  N2    108.57  3.000
 EEH  H201  C20  N2    110.20  3.000
 EEH  C19   C20  N2    110.72  3.000
 EEH  H192  C19  H191  106.73  3.000
 EEH  H192  C19  N1    110.01  3.000
 EEH  H191  C19  N1    111.56  3.000
 EEH  H192  C19  C20   110.10  3.000
 EEH  H191  C19  C20   109.41  3.000
 EEH  N1    C19  C20   109.02  3.000
 EEH  C22   C21  O2    119.07  3.000
 EEH  C22   C21  N2    119.04  3.000
 EEH  O2    C21  N2    121.85  3.000
 EEH  H22   C22  N1    107.98  3.000
 EEH  H22   C22  C23   108.17  3.000
 EEH  N1    C22  C23   112.09  3.000
 EEH  H22   C22  C21   106.19  3.000
 EEH  N1    C22  C21   112.99  3.000
 EEH  C23   C22  C21   109.14  3.000
 EEH  H232  C23  H231  106.83  3.000
 EEH  H232  C23  C24   110.80  3.000
 EEH  H231  C23  C24   110.05  3.000
 EEH  H232  C23  C22   107.98  3.000
 EEH  H231  C23  C22   109.75  3.000
 EEH  C24   C23  C22   111.31  3.000
 EEH  C25   C24  C29   118.54  3.000
 EEH  C25   C24  C23   120.86  3.000
 EEH  C29   C24  C23   120.53  3.000
 EEH  H29   C29  C28   119.51  3.000
 EEH  H29   C29  C24   119.58  3.000
 EEH  C28   C29  C24   120.92  3.000
 EEH  H28   C28  C27   120.21  3.000
 EEH  H28   C28  C29   119.77  3.000
 EEH  C27   C28  C29   120.01  3.000
 EEH  H27   C27  C26   120.14  3.000
 EEH  H27   C27  C28   120.30  3.000
 EEH  C26   C27  C28   119.56  3.000
 EEH  H26   C26  C25   119.81  3.000
 EEH  H26   C26  C27   120.04  3.000
 EEH  C25   C26  C27   120.15  3.000
 EEH  H25   C25  C26   119.58  3.000
 EEH  H25   C25  C24   119.61  3.000
 EEH  C26   C25  C24   120.81  3.000
 EEH  C18   N1   C22   119.98  3.000
 EEH  C18   N1   C19   126.24  3.000
 EEH  C22   N1   C19   113.78  3.000
 EEH  C17   C18  O1    121.81  3.000
 EEH  C17   C18  N1    117.06  3.000
 EEH  O1    C18  N1    121.12  3.000
 EEH  H172  C17  H171  105.65  3.000
 EEH  H172  C17  C14   109.69  3.000
 EEH  H171  C17  C14   109.57  3.000
 EEH  H172  C17  C18   107.70  3.000
 EEH  H171  C17  C18   110.24  3.000
 EEH  C14   C17  C18   113.66  3.000
 EEH  H14   C14  C15   108.14  3.000
 EEH  H14   C14  C13   107.45  3.000
 EEH  C15   C14  C13   109.68  3.000
 EEH  H14   C14  C17   108.36  3.000
 EEH  C15   C14  C17   112.33  3.000
 EEH  C13   C14  C17   110.72  3.000
 EEH  H132  C13  H131  105.65  3.000
 EEH  H132  C13  C12   109.23  3.000
 EEH  H131  C13  C12   110.79  3.000
 EEH  H132  C13  C14   110.00  3.000
 EEH  H131  C13  C14   109.57  3.000
 EEH  C12   C13  C14   111.43  3.000
 EEH  H122  C12  H121  106.49  3.000
 EEH  H122  C12  C11   107.64  3.000
 EEH  H121  C12  C11   109.99  3.000
 EEH  H122  C12  C13   108.89  3.000
 EEH  H121  C12  C13   110.79  3.000
 EEH  C11   C12  C13   112.78  3.000
 EEH  H152  C15  H151  106.37  3.000
 EEH  H152  C15  C16   109.84  3.000
 EEH  H151  C15  C16   109.56  3.000
 EEH  H152  C15  C14   109.08  3.000
 EEH  H151  C15  C14   110.35  3.000
 EEH  C16   C15  C14   111.51  3.000
 EEH  H162  C16  H161  106.41  3.000
 EEH  H162  C16  C11   109.91  3.000
 EEH  H161  C16  C11   107.95  3.000
 EEH  H162  C16  C15   110.85  3.000
 EEH  H161  C16  C15   109.37  3.000
 EEH  C11   C16  C15   112.14  3.000
 EEH  H11   C11  N     107.52  3.000
 EEH  H11   C11  C16   109.09  3.000
 EEH  N     C11  C16   111.89  3.000
 EEH  H11   C11  C12   108.77  3.000
 EEH  N     C11  C12   109.31  3.000
 EEH  C16   C11  C12   110.17  3.000
 EEH  H     N    C10   117.99  3.000
 EEH  H     N    C11   118.28  3.000
 EEH  C10   N    C11   123.70  3.000
 EEH  C9    C10  O     121.88  3.000
 EEH  C9    C10  N     114.38  3.000
 EEH  O     C10  N     123.72  3.000
 EEH  H92C  C9   H91C  105.50  3.000
 EEH  H92C  C9   C8    111.13  3.000
 EEH  H91C  C9   C8    109.72  3.000
 EEH  H92C  C9   C10   110.63  3.000
 EEH  H91C  C9   C10   107.18  3.000
 EEH  C8    C9   C10   112.38  3.000
 EEH  S     C8   C1    112.98  3.000
 EEH  S     C8   C9    118.53  3.000
 EEH  C1    C8   C9    128.44  3.000
 EEH  C2    C1   C     122.24  3.000
 EEH  C2    C1   C8    111.96  3.000
 EEH  C     C1   C8    125.79  3.000
 EEH  HC3   C    HC2   107.33  3.000
 EEH  HC3   C    HC1   107.72  3.000
 EEH  HC2   C    HC1   107.21  3.000
 EEH  HC3   C    C1    112.27  3.000
 EEH  HC2   C    C1    110.83  3.000
 EEH  HC1   C    C1    111.25  3.000
 EEH  C7    S    C8     91.54  3.000
 EEH  C6    C7   C2    121.90  3.000
 EEH  C6    C7   S     127.25  3.000
 EEH  C2    C7   S     110.85  3.000
 EEH  C3    C2   C7    118.76  3.000
 EEH  C3    C2   C1    128.57  3.000
 EEH  C7    C2   C1    112.67  3.000
 EEH  H6    C6   C5    120.74  3.000
 EEH  H6    C6   C7    121.02  3.000
 EEH  C5    C6   C7    118.24  3.000
 EEH  H5    C5   C4    119.76  3.000
 EEH  H5    C5   C6    119.49  3.000
 EEH  C4    C5   C6    120.76  3.000
 EEH  H4    C4   C3    119.71  3.000
 EEH  H4    C4   C5    119.53  3.000
 EEH  C3    C4   C5    120.75  3.000
 EEH  HA    C3   C4    120.14  3.000
 EEH  HA    C3   C2    120.27  3.000
 EEH  C4    C3   C2    119.59  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
 EEH  CONST_01  C27   C28  C29  C24     0.00   0.0  0
 EEH  CONST_02  C27   C26  C25  C24     0.00   0.0  0
 EEH  CONST_03  C26   C25  C24  C29     0.00   0.0  0
 EEH  CONST_04  C26   C27  C28  C29     0.00   0.0  0
 EEH  CONST_05  C25   C24  C29  C28     0.00   0.0  0
 EEH  CONST_06  C25   C26  C27  C28     0.00   0.0  0
 EEH  CONST_07  C7    C2   C1   C8      0.00   0.0  0
 EEH  CONST_08  C3    C2   C1   C8    180.00   0.0  0
 EEH  CONST_09  C2    C7   S    C8      0.00   0.0  0
 EEH  CONST_10  C6    C7   S    C8    180.00   0.0  0
 EEH  CONST_11  C7    S    C8   C1      0.00   0.0  0
 EEH  CONST_12  S     C7   C2   C1      0.00   0.0  0
 EEH  CONST_13  C6    C7   C2   C1    180.00   0.0  0
 EEH  CONST_14  C4    C3   C2   C1    180.00   0.0  0
 EEH  CONST_15  C2    C1   C8   S       0.00   0.0  0
 EEH  CONST_16  C3    C2   C7   S     180.00   0.0  0
 EEH  CONST_17  C5    C6   C7   S     180.00   0.0  0
 EEH  CONST_18  C4    C3   C2   C7      0.00   0.0  0
 EEH  CONST_19  C4    C5   C6   C7      0.00   0.0  0
 EEH  CONST_20  C5    C6   C7   C2      0.00   0.0  0
 EEH  CONST_21  C5    C4   C3   C2      0.00   0.0  0
 EEH  CONST_22  C3    C2   C7   C6      0.00   0.0  0
 EEH  CONST_23  C3    C4   C5   C6      0.00   0.0  0
 EEH  CONST_24  C22   C21  N2   C20     0.00   0.0  0
 EEH  CONST_25  C28   C29  C24  C23   180.00   0.0  0
 EEH  CONST_26  C26   C25  C24  C23   180.00   0.0  0
 EEH  CONST_27  C2    C1   C8   C9    180.00   0.0  0
 EEH  CONST_28  C7    S    C8   C9    180.00   0.0  0
 EEH  CONST_29  S     C8   C1   C     180.00   0.0  0
 EEH  CONST_30  C7    C2   C1   C     180.00   0.0  0
 EEH  CONST_31  C3    C2   C1   C       0.00   0.0  0
 EEH  CONST_32  C22   C21  N2   C30   180.00   0.0  0
 EEH  CONST_33  O2    C21  N2   C20   180.00   0.0  0
 EEH  CONST_34  H28   C28  C29  C24   180.00   0.0  0
 EEH  CONST_35  H26   C26  C25  C24   180.00   0.0  0
 EEH  CONST_36  H25   C25  C24  C29   180.00   0.0  0
 EEH  CONST_37  H27   C27  C28  C29   180.00   0.0  0
 EEH  CONST_38  H29   C29  C28  C27   180.00   0.0  0
 EEH  CONST_39  HA    C3   C2   C1      0.00   0.0  0
 EEH  CONST_40  H6    C6   C7   S       0.00   0.0  0
 EEH  CONST_41  H5    C5   C6   C7    180.00   0.0  0
 EEH  CONST_42  H4    C4   C3   C2    180.00   0.0  0
 EEH  CONST_43  O1    C18  N1   C19   180.00   0.0  0
 EEH  CONST_44  C17   C18  N1   C19     0.00   0.0  0
 EEH  CONST_45  O1    C18  N1   C22     0.00   0.0  0
 EEH  CONST_46  C17   C18  N1   C22   180.00   0.0  0
 EEH  CONST_47  O2    C21  N2   C30     0.00   0.0  0
 EEH  CONST_48  O     C10  N    C11     0.00   0.0  0
 EEH  CONST_49  C9    C10  N    C11   180.00   0.0  0
 EEH  CONST_50  C32   N3   C31  O3      0.00   0.0  0
 EEH  CONST_51  C30   C31  N3   C32   180.00   0.0  0
 EEH  CONST_52  H3    N3   C31  O3    180.00   0.0  0
 EEH  CONST_53  H     N    C10  O     180.00   0.0  0
 EEH  Var_01    N1    C19  C20  N2     51.59  30.0  1
 EEH  Var_02    C22   N1   C19  C20   -63.03  30.0  1
 EEH  Var_03    C21   N2   C20  C19   -26.50  30.0  1
 EEH  Var_04    C11   C12  C13  C14    55.33  30.0  1
 EEH  Var_05    C11   C16  C15  C14   -56.65  30.0  1
 EEH  Var_06    C29   C24  C23  C22    92.11  30.0  2
 EEH  Var_07    C20   N2   C30  C31    99.12  30.0  3
 EEH  Var_08    C14   C17  C18  N1   -178.86  30.0  3
 EEH  Var_09    C1    C8   C9   C10    90.26  30.0  2
 EEH  Var_10    HC1   C    C1   C8    124.62  30.0  2
 EEH  Var_11    N2    C30  C31  O3    -23.84  30.0  3
 EEH  Var_12    C8    C9   C10  N     156.01  30.0  3
 EEH  Var_13    H321  C32  N3   C31   177.84  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
 EEH  chir_01  C22  C21  C23  N1   positiv
 EEH  chir_02  C14  C17  C13  C15  positiv
 EEH  chir_03  C11  N    C12  C16  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
 EEH  plan-1  C23  0.020
 EEH  plan-1  C24  0.020
 EEH  plan-1  C29  0.020
 EEH  plan-1  C28  0.020
 EEH  plan-1  C27  0.020
 EEH  plan-1  C26  0.020
 EEH  plan-1  C25  0.020
 EEH  plan-1  H29  0.020
 EEH  plan-1  H25  0.020
 EEH  plan-1  H28  0.020
 EEH  plan-1  H27  0.020
 EEH  plan-1  H26  0.020
 EEH  plan-2  O3   0.020
 EEH  plan-2  C31  0.020
 EEH  plan-2  N3   0.020
 EEH  plan-2  C32  0.020
 EEH  plan-2  C30  0.020
 EEH  plan-2  H3   0.020
 EEH  plan-3  C9   0.020
 EEH  plan-3  C8   0.020
 EEH  plan-3  C1   0.020
 EEH  plan-3  C    0.020
 EEH  plan-3  S    0.020
 EEH  plan-3  C7   0.020
 EEH  plan-3  C2   0.020
 EEH  plan-3  C6   0.020
 EEH  plan-3  C5   0.020
 EEH  plan-3  C4   0.020
 EEH  plan-3  C3   0.020
 EEH  plan-3  H6   0.020
 EEH  plan-3  HA   0.020
 EEH  plan-3  H5   0.020
 EEH  plan-3  H4   0.020
 EEH  plan-4  C11  0.020
 EEH  plan-4  N    0.020
 EEH  plan-4  C10  0.020
 EEH  plan-4  O    0.020
 EEH  plan-4  C9   0.020
 EEH  plan-4  H    0.020
 EEH  plan-5  C19  0.020
 EEH  plan-5  C22  0.020
 EEH  plan-5  N1   0.020
 EEH  plan-5  C18  0.020
 EEH  plan-5  O1   0.020
 EEH  plan-5  C17  0.020
 EEH  plan-6  C30  0.020
 EEH  plan-6  N2   0.020
 EEH  plan-6  C20  0.020
 EEH  plan-6  C21  0.020
 EEH  plan-6  O2   0.020
 EEH  plan-6  C22  0.020

