# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 00:37:14 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccc(C)cc2C
#
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
 3E5  3E5  N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide  peptide  97  45  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_3E5
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
 3E5  O5   O  O     0  -0.519    5.6808   1.6540   1.7631
 3E5  C27  C  C     0   0.764    5.8199   1.0428   0.7230
 3E5  O4   O  O2    0  -0.481    7.0058   0.7323   0.1894
 3E5  C28  C  CH2   0  -0.239    8.1736   1.1583   0.9026
 3E5  C29  C  CR6   0   0.076    9.3531   0.5549   0.2033
 3E5  C34  C  CR16  0  -0.293   10.0595   1.2803  -0.7508
 3E5  C33  C  CR16  0  -0.242   11.1361   0.7097  -1.4176
 3E5  C32  C  CR16  0  -0.261   11.5133  -0.5965  -1.1366
 3E5  C31  C  CR16  0  -0.243   10.8123  -1.3284  -0.1856
 3E5  C30  C  CR16  0  -0.288    9.7385  -0.7546   0.4795
 3E5  N3   N  NH1   0  -0.665    4.8169   0.5699  -0.0397
 3E5  C22  C  CH1   0  -0.201    3.4301   0.8409   0.2587
 3E5  C    C  C     0   0.553    2.6011  -0.3189  -0.2771
 3E5  O    O  O     0  -0.483    2.7505  -0.7165  -1.4227
 3E5  C23  C  CH2   0  -0.401    2.9567   2.1474  -0.3964
 3E5  C24  C  CH1   0  -0.265    1.4786   2.5005  -0.2170
 3E5  C25  C  CH3   0  -0.656    1.0996   2.7226   1.2434
 3E5  C26  C  CH3   0  -0.656    1.1545   3.7446  -1.0388
 3E5  N    N  NH1   0  -0.630    1.6921  -0.8093   0.5777
 3E5  C1   C  CH1   0  -0.228    0.6640  -1.7633   0.2170
 3E5  C6   C  C     0   0.572   -0.6764  -1.0841   0.4899
 3E5  O3   O  O     0  -0.486   -0.9775  -0.7429   1.6240
 3E5  C2   C  CH2   0  -0.399    0.8010  -3.0577   1.0144
 3E5  C3   C  CH1   0  -0.255   -0.2653  -4.1128   0.7151
 3E5  C4   C  CH3   0  -0.657   -0.2652  -4.5379  -0.7501
 3E5  C5   C  CH3   0  -0.649   -0.0522  -5.3234   1.6193
 3E5  N1   N  NH1   0  -0.636   -1.4519  -0.8913  -0.5853
 3E5  C7   C  CH1   0  -0.107   -2.7066  -0.1621  -0.5540
 3E5  C8   C  CH2   0  -0.421   -2.4575   1.2791  -1.0154
 3E5  C9   C  CH1   0  -0.270   -3.5449   2.3239  -0.7489
 3E5  C11  C  CH3   0  -0.657   -3.8749   2.4525   0.7345
 3E5  C10  C  CH3   0  -0.651   -3.0824   3.6703  -1.3004
 3E5  C12  C  CH1   0  -0.075   -3.7089  -0.9754  -1.4004
 3E5  O2   O  OH1   0  -0.661   -3.2854  -1.0804  -2.7258
 3E5  C13  C  C     0   0.488   -5.1340  -0.4266  -1.3486
 3E5  O1   O  O     0  -0.462   -5.6617   0.0212  -2.3518
 3E5  N2   N  NH1   0  -0.738   -5.7218  -0.4947  -0.1380
 3E5  C14  C  CR6   0   0.273   -7.0161  -0.0361   0.1841
 3E5  C21  C  CR16  0  -0.254   -7.4721   1.1980  -0.2603
 3E5  C20  C  CR16  0  -0.328   -8.7393   1.6397   0.0888
 3E5  C18  C  CR6   0   0.110   -9.5690   0.8695   0.8960
 3E5  C19  C  CH3   0  -0.724  -10.9471   1.3319   1.2700
 3E5  C17  C  CR16  0  -0.354   -9.0862  -0.3584   1.3424
 3E5  C15  C  CR6   0   0.089   -7.8277  -0.8359   0.9966
 3E5  C16  C  CH3   0  -0.749   -7.3514  -2.1704   1.4911
 3E5  H1   H  HCH2  0   0.248    8.2358   2.2487   0.9001
 3E5  H2   H  HCH2  0   0.248    8.1245   0.8237   1.9403
 3E5  H3   H  HCR6  0   0.256    9.7698   2.3008  -0.9719
 3E5  H4   H  HCR6  0   0.258   11.6793   1.2863  -2.1548
 3E5  H5   H  HCR6  0   0.259   12.3527  -1.0431  -1.6537
 3E5  H6   H  HCR6  0   0.259   11.1040  -2.3461   0.0393
 3E5  H7   H  HCR6  0   0.255    9.1990  -1.3292   1.2233
 3E5  H8   H  HNH1  0   0.400    5.0340   0.1740  -0.9425
 3E5  H9   H  HCH1  0   0.274    3.3297   0.9098   1.3428
 3E5  H10  H  HCH2  0   0.240    3.5693   2.9599   0.0077
 3E5  H11  H  HCH2  0   0.235    3.1833   2.0845  -1.4646
 3E5  H12  H  HCH1  0   0.222    0.8664   1.6805  -0.6118
 3E5  H16  H  HCH3  0   0.224    1.6983   3.5251   1.6799
 3E5  H17  H  HCH3  0   0.228    0.0492   3.0079   1.3302
 3E5  H18  H  HCH3  0   0.221    1.2370   1.8345   1.8611
 3E5  H13  H  HCH3  0   0.229    1.3905   3.6018  -2.0945
 3E5  H14  H  HCH3  0   0.231    0.0950   3.9970  -0.9670
 3E5  H15  H  HCH3  0   0.220    1.7220   4.6075  -0.6822
 3E5  H19  H  HNH1  0   0.406    1.6702  -0.4520   1.5206
 3E5  H20  H  HCH1  0   0.277    0.7842  -1.9697  -0.8462
 3E5  H21  H  HCH2  0   0.240    1.7906  -3.4730   0.8009
 3E5  H22  H  HCH2  0   0.234    0.7841  -2.8178   2.0815
 3E5  H23  H  HCH1  0   0.226   -1.2511  -3.6958   0.9520
 3E5  H27  H  HCH3  0   0.234   -0.9864  -5.3386  -0.9207
 3E5  H28  H  HCH3  0   0.219   -0.5313  -3.7236  -1.4255
 3E5  H29  H  HCH3  0   0.220    0.7188  -4.9075  -1.0482
 3E5  H24  H  HCH3  0   0.227   -0.0711  -5.0425   2.6737
 3E5  H25  H  HCH3  0   0.229   -0.8293  -6.0721   1.4599
 3E5  H26  H  HCH3  0   0.216    0.9116  -5.7962   1.4171
 3E5  H30  H  HNH1  0   0.402   -1.0854  -1.1268  -1.4953
 3E5  H31  H  HCH1  0   0.261   -3.0392  -0.1673   0.4848
 3E5  H32  H  HCH2  0   0.236   -1.5487   1.6167  -0.5040
 3E5  H33  H  HCH2  0   0.235   -2.2096   1.2722  -2.0813
 3E5  H34  H  HCH1  0   0.233   -4.4555   2.0536  -1.2889
 3E5  H35  H  HCH3  0   0.217   -2.9841   2.7270   1.3057
 3E5  H36  H  HCH3  0   0.232   -4.6253   3.2277   0.8989
 3E5  H37  H  HCH3  0   0.225   -4.2723   1.5310   1.1595
 3E5  H38  H  HCH3  0   0.228   -2.8409   3.6075  -2.3625
 3E5  H39  H  HCH3  0   0.233   -3.8520   4.4330  -1.1753
 3E5  H40  H  HCH3  0   0.216   -2.1871   4.0148  -0.7763
 3E5  H41  H  HCH1  0   0.277   -3.7322  -1.9846  -0.9701
 3E5  H42  H  HOH1  0   0.452   -3.7939  -0.4500  -3.2539
 3E5  H43  H  HNH1  0   0.416   -5.2228  -0.9876   0.5880
 3E5  H44  H  HCR6  0   0.265   -6.8388   1.8304  -0.8661
 3E5  H45  H  HCR6  0   0.250   -9.0759   2.6053  -0.2684
 3E5  H46  H  HCH3  0   0.248  -11.7101   0.7970   0.7012
 3E5  H47  H  HCH3  0   0.245  -11.1526   1.1569   2.3263
 3E5  H48  H  HCH3  0   0.244  -11.0786   2.3952   1.0734
 3E5  H49  H  HCR6  0   0.244   -9.7135  -0.9722   1.9799
 3E5  H50  H  HCH3  0   0.250   -6.5124  -2.0737   2.1848
 3E5  H51  H  HCH3  0   0.260   -8.1456  -2.6933   2.0206
 3E5  H52  H  HCH3  0   0.252   -7.0199  -2.8095   0.6706

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
 3E5  C10  C9   single    1.527  0.020  1.527
 3E5  O1   C13  double    1.219  0.020  1.219
 3E5  C8   C9   single    1.531  0.020  1.531
 3E5  C8   C7   single    1.534  0.020  1.534
 3E5  C13  C12  single    1.528  0.020  1.528
 3E5  C13  N2   single    1.347  0.020  1.347
 3E5  C12  C7   single    1.544  0.020  1.544
 3E5  C12  O2   single    1.395  0.020  1.395
 3E5  C21  C20  aromatic  1.387  0.020  1.387
 3E5  C21  C14  aromatic  1.389  0.020  1.389
 3E5  N2   C14  single    1.410  0.020  1.410
 3E5  C20  C18  aromatic  1.390  0.020  1.390
 3E5  C9   C11  single    1.525  0.020  1.525
 3E5  C14  C15  aromatic  1.400  0.020  1.400
 3E5  C7   N1   single    1.451  0.020  1.451
 3E5  C18  C19  single    1.501  0.020  1.501
 3E5  C18  C17  aromatic  1.393  0.020  1.393
 3E5  C15  C17  aromatic  1.390  0.020  1.390
 3E5  C15  C16  single    1.501  0.020  1.501
 3E5  N1   C6   single    1.340  0.020  1.340
 3E5  C6   O3   double    1.222  0.020  1.222
 3E5  C6   C1   single    1.527  0.020  1.527
 3E5  C5   C3   single    1.526  0.020  1.526
 3E5  C1   C2   single    1.526  0.020  1.526
 3E5  C1   N    single    1.448  0.020  1.448
 3E5  C2   C3   single    1.530  0.020  1.530
 3E5  C3   C4   single    1.526  0.020  1.526
 3E5  N    C    single    1.341  0.020  1.341
 3E5  O    C    double    1.231  0.020  1.231
 3E5  C    C22  single    1.523  0.020  1.523
 3E5  C25  C24  single    1.525  0.020  1.525
 3E5  C24  C23  single    1.530  0.020  1.530
 3E5  C24  C26  single    1.526  0.020  1.526
 3E5  C23  C22  single    1.536  0.020  1.536
 3E5  C22  N3   single    1.444  0.020  1.444
 3E5  N3   C27  single    1.346  0.020  1.346
 3E5  O5   C27  double    1.214  0.020  1.214
 3E5  C27  O4   single    1.337  0.020  1.337
 3E5  O4   C28  single    1.433  0.020  1.433
 3E5  C28  C29  single    1.498  0.020  1.498
 3E5  C30  C29  aromatic  1.393  0.020  1.393
 3E5  C30  C31  aromatic  1.387  0.020  1.387
 3E5  C29  C34  aromatic  1.391  0.020  1.391
 3E5  C31  C32  aromatic  1.390  0.020  1.390
 3E5  C34  C33  aromatic  1.389  0.020  1.389
 3E5  C32  C33  aromatic  1.388  0.020  1.388
 3E5  C28  H1   single    0.970  0.020  1.090
 3E5  C28  H2   single    0.970  0.020  1.090
 3E5  C34  H3   single    0.930  0.020  1.080
 3E5  C33  H4   single    0.930  0.020  1.080
 3E5  C32  H5   single    0.930  0.020  1.080
 3E5  C31  H6   single    0.930  0.020  1.080
 3E5  C30  H7   single    0.930  0.020  1.080
 3E5  N3   H8   single    0.860  0.020  1.020
 3E5  C22  H9   single    0.970  0.020  1.090
 3E5  C23  H10  single    0.970  0.020  1.090
 3E5  C23  H11  single    0.970  0.020  1.090
 3E5  C24  H12  single    0.970  0.020  1.090
 3E5  C26  H13  single    0.970  0.020  1.090
 3E5  C26  H14  single    0.970  0.020  1.090
 3E5  C26  H15  single    0.970  0.020  1.090
 3E5  C25  H16  single    0.970  0.020  1.090
 3E5  C25  H17  single    0.970  0.020  1.090
 3E5  C25  H18  single    0.970  0.020  1.090
 3E5  N    H19  single    0.860  0.020  1.020
 3E5  C1   H20  single    0.970  0.020  1.090
 3E5  C2   H21  single    0.970  0.020  1.090
 3E5  C2   H22  single    0.970  0.020  1.090
 3E5  C3   H23  single    0.970  0.020  1.090
 3E5  C5   H24  single    0.970  0.020  1.090
 3E5  C5   H25  single    0.970  0.020  1.090
 3E5  C5   H26  single    0.970  0.020  1.090
 3E5  C4   H27  single    0.970  0.020  1.090
 3E5  C4   H28  single    0.970  0.020  1.090
 3E5  C4   H29  single    0.970  0.020  1.090
 3E5  N1   H30  single    0.860  0.020  1.020
 3E5  C7   H31  single    0.970  0.020  1.090
 3E5  C8   H32  single    0.970  0.020  1.090
 3E5  C8   H33  single    0.970  0.020  1.090
 3E5  C9   H34  single    0.970  0.020  1.090
 3E5  C11  H35  single    0.970  0.020  1.090
 3E5  C11  H36  single    0.970  0.020  1.090
 3E5  C11  H37  single    0.970  0.020  1.090
 3E5  C10  H38  single    0.970  0.020  1.090
 3E5  C10  H39  single    0.970  0.020  1.090
 3E5  C10  H40  single    0.970  0.020  1.090
 3E5  C12  H41  single    0.970  0.020  1.090
 3E5  O2   H42  single    0.850  0.020  0.980
 3E5  N2   H43  single    0.860  0.020  1.020
 3E5  C21  H44  single    0.930  0.020  1.080
 3E5  C20  H45  single    0.930  0.020  1.080
 3E5  C19  H46  single    0.970  0.020  1.090
 3E5  C19  H47  single    0.970  0.020  1.090
 3E5  C19  H48  single    0.970  0.020  1.090
 3E5  C17  H49  single    0.930  0.020  1.080
 3E5  C16  H50  single    0.970  0.020  1.090
 3E5  C16  H51  single    0.970  0.020  1.090
 3E5  C16  H52  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
 3E5  N3   C27  O4   110.69  3.000
 3E5  O4   C27  O5   124.08  3.000
 3E5  N3   C27  O5   125.23  3.000
 3E5  C28  O4   C27  117.07  3.000
 3E5  H2   C28  H1   108.11  3.000
 3E5  H2   C28  C29  110.83  3.000
 3E5  H1   C28  C29  110.87  3.000
 3E5  H2   C28  O4   110.21  3.000
 3E5  H1   C28  O4   110.01  3.000
 3E5  C29  C28  O4   106.83  3.000
 3E5  C30  C29  C34  119.07  3.000
 3E5  C34  C29  C28  120.65  3.000
 3E5  C30  C29  C28  120.27  3.000
 3E5  H3   C34  C33  119.74  3.000
 3E5  H3   C34  C29  119.69  3.000
 3E5  C33  C34  C29  120.57  3.000
 3E5  H4   C33  C32  120.19  3.000
 3E5  H4   C33  C34  119.82  3.000
 3E5  C32  C33  C34  119.99  3.000
 3E5  H5   C32  C31  120.05  3.000
 3E5  H5   C32  C33  120.15  3.000
 3E5  C31  C32  C33  119.80  3.000
 3E5  H6   C31  C30  119.86  3.000
 3E5  H6   C31  C32  120.10  3.000
 3E5  C30  C31  C32  120.04  3.000
 3E5  H7   C30  C31  119.67  3.000
 3E5  H7   C30  C29  119.80  3.000
 3E5  C31  C30  C29  120.53  3.000
 3E5  H8   N3   C22  117.71  3.000
 3E5  H8   N3   C27  118.97  3.000
 3E5  C22  N3   C27  122.18  3.000
 3E5  H9   C22  C23  109.98  3.000
 3E5  H9   C22  C    110.34  3.000
 3E5  C23  C22  C    109.26  3.000
 3E5  H9   C22  N3   107.80  3.000
 3E5  C23  C22  N3   111.56  3.000
 3E5  C    C22  N3   107.88  3.000
 3E5  N    C    O    124.17  3.000
 3E5  O    C    C22  120.74  3.000
 3E5  N    C    C22  115.05  3.000
 3E5  H11  C23  H10  106.69  3.000
 3E5  H11  C23  C24  109.14  3.000
 3E5  H10  C23  C24  109.02  3.000
 3E5  H11  C23  C22  107.68  3.000
 3E5  H10  C23  C22  107.54  3.000
 3E5  C24  C23  C22  116.35  3.000
 3E5  H12  C24  C26  107.29  3.000
 3E5  H12  C24  C25  108.36  3.000
 3E5  C26  C24  C25  110.13  3.000
 3E5  H12  C24  C23  108.93  3.000
 3E5  C26  C24  C23  109.28  3.000
 3E5  C25  C24  C23  112.70  3.000
 3E5  H18  C25  H17  106.80  3.000
 3E5  H18  C25  H16  107.63  3.000
 3E5  H17  C25  H16  107.67  3.000
 3E5  H18  C25  C24  113.11  3.000
 3E5  H17  C25  C24  110.68  3.000
 3E5  H16  C25  C24  110.70  3.000
 3E5  H15  C26  H14  107.46  3.000
 3E5  H15  C26  H13  107.86  3.000
 3E5  H14  C26  H13  107.69  3.000
 3E5  H15  C26  C24  110.97  3.000
 3E5  H14  C26  C24  111.05  3.000
 3E5  H13  C26  C24  111.62  3.000
 3E5  H19  N    C1   116.79  3.000
 3E5  H19  N    C    118.77  3.000
 3E5  C1   N    C    124.30  3.000
 3E5  H20  C1   C2   109.83  3.000
 3E5  H20  C1   C6   110.82  3.000
 3E5  C2   C1   C6   111.26  3.000
 3E5  H20  C1   N    106.82  3.000
 3E5  C2   C1   N    111.40  3.000
 3E5  C6   C1   N    106.59  3.000
 3E5  N1   C6   O3   124.20  3.000
 3E5  O3   C6   C1   120.42  3.000
 3E5  N1   C6   C1   115.38  3.000
 3E5  H22  C2   H21  106.71  3.000
 3E5  H22  C2   C3   109.35  3.000
 3E5  H21  C2   C3   109.30  3.000
 3E5  H22  C2   C1   108.80  3.000
 3E5  H21  C2   C1   107.52  3.000
 3E5  C3   C2   C1   114.84  3.000
 3E5  H23  C3   C5   107.41  3.000
 3E5  H23  C3   C4   108.28  3.000
 3E5  C5   C3   C4   110.37  3.000
 3E5  H23  C3   C2   108.80  3.000
 3E5  C4   C3   C2   112.34  3.000
 3E5  C5   C3   C2   109.51  3.000
 3E5  H29  C4   H28  107.66  3.000
 3E5  H29  C4   H27  107.72  3.000
 3E5  H28  C4   H27  106.84  3.000
 3E5  H29  C4   C3   110.88  3.000
 3E5  H28  C4   C3   112.74  3.000
 3E5  H27  C4   C3   110.77  3.000
 3E5  H26  C5   H25  107.72  3.000
 3E5  H26  C5   H24  107.79  3.000
 3E5  H25  C5   H24  107.79  3.000
 3E5  H26  C5   C3   110.91  3.000
 3E5  H25  C5   C3   111.00  3.000
 3E5  H24  C5   C3   111.46  3.000
 3E5  H30  N1   C7   116.79  3.000
 3E5  H30  N1   C6   118.69  3.000
 3E5  C7   N1   C6   123.74  3.000
 3E5  H31  C7   C12  108.77  3.000
 3E5  H31  C7   C8   109.91  3.000
 3E5  C12  C7   C8   115.82  3.000
 3E5  H31  C7   N1   106.36  3.000
 3E5  C12  C7   N1   106.55  3.000
 3E5  C8   C7   N1   108.98  3.000
 3E5  H33  C8   H32  105.58  3.000
 3E5  H33  C8   C9   109.55  3.000
 3E5  H32  C8   C9   107.30  3.000
 3E5  H33  C8   C7   108.90  3.000
 3E5  H32  C8   C7   106.48  3.000
 3E5  C9   C8   C7   118.26  3.000
 3E5  H34  C9   C10  106.98  3.000
 3E5  H34  C9   C11  108.74  3.000
 3E5  C10  C9   C11  110.03  3.000
 3E5  H34  C9   C8   109.69  3.000
 3E5  C11  C9   C8   112.36  3.000
 3E5  C10  C9   C8   108.89  3.000
 3E5  H37  C11  H36  106.92  3.000
 3E5  H37  C11  H35  107.80  3.000
 3E5  H36  C11  H35  107.64  3.000
 3E5  H37  C11  C9   112.77  3.000
 3E5  H36  C11  C9   110.81  3.000
 3E5  H35  C11  C9   110.68  3.000
 3E5  H40  C10  H39  107.61  3.000
 3E5  H40  C10  H38  107.67  3.000
 3E5  H39  C10  H38  107.94  3.000
 3E5  H40  C10  C9   110.66  3.000
 3E5  H39  C10  C9   111.19  3.000
 3E5  H38  C10  C9   111.59  3.000
 3E5  H41  C12  C13  107.30  3.000
 3E5  H41  C12  O2   108.04  3.000
 3E5  C13  C12  O2   110.02  3.000
 3E5  H41  C12  C7   106.46  3.000
 3E5  O2   C12  C7   111.31  3.000
 3E5  C13  C12  C7   113.44  3.000
 3E5  H42  O2   C12  108.06  3.000
 3E5  N2   C13  O1   124.69  3.000
 3E5  N2   C13  C12  114.78  3.000
 3E5  O1   C13  C12  120.52  3.000
 3E5  H43  N2   C14  116.63  3.000
 3E5  H43  N2   C13  117.08  3.000
 3E5  C14  N2   C13  126.09  3.000
 3E5  C15  C14  C21  120.21  3.000
 3E5  C15  C14  N2   118.62  3.000
 3E5  C21  C14  N2   121.15  3.000
 3E5  H44  C21  C20  119.36  3.000
 3E5  H44  C21  C14  120.46  3.000
 3E5  C20  C21  C14  120.17  3.000
 3E5  H45  C20  C18  119.99  3.000
 3E5  H45  C20  C21  119.01  3.000
 3E5  C18  C20  C21  121.01  3.000
 3E5  C17  C18  C19  120.66  3.000
 3E5  C17  C18  C20  117.87  3.000
 3E5  C19  C18  C20  121.46  3.000
 3E5  H48  C19  H47  107.99  3.000
 3E5  H48  C19  H46  107.45  3.000
 3E5  H47  C19  H46  107.12  3.000
 3E5  H48  C19  C18  111.50  3.000
 3E5  H47  C19  C18  111.41  3.000
 3E5  H46  C19  C18  111.16  3.000
 3E5  H49  C17  C15  118.39  3.000
 3E5  H49  C17  C18  119.12  3.000
 3E5  C15  C17  C18  122.48  3.000
 3E5  C16  C15  C17  120.73  3.000
 3E5  C16  C15  C14  121.02  3.000
 3E5  C17  C15  C14  118.25  3.000
 3E5  H52  C16  H51  107.82  3.000
 3E5  H52  C16  H50  107.20  3.000
 3E5  H51  C16  H50  107.09  3.000
 3E5  H52  C16  C15  111.68  3.000
 3E5  H51  C16  C15  110.85  3.000
 3E5  H50  C16  C15  111.97  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
 3E5  CONST_01  C32  C31  C30  C29     0.00   0.0  0
 3E5  CONST_02  C32  C33  C34  C29     0.00   0.0  0
 3E5  CONST_03  C31  C30  C29  C34     0.00   0.0  0
 3E5  CONST_04  C31  C32  C33  C34     0.00   0.0  0
 3E5  CONST_05  C30  C29  C34  C33     0.00   0.0  0
 3E5  CONST_06  C30  C31  C32  C33     0.00   0.0  0
 3E5  CONST_07  C18  C20  C21  C14     0.00   0.0  0
 3E5  CONST_08  C18  C17  C15  C14     0.00   0.0  0
 3E5  CONST_09  C17  C18  C20  C21     0.00   0.0  0
 3E5  CONST_10  C17  C15  C14  C21     0.00   0.0  0
 3E5  CONST_11  C15  C14  C21  C20     0.00   0.0  0
 3E5  CONST_12  C15  C17  C18  C20     0.00   0.0  0
 3E5  CONST_13  C31  C30  C29  C28   180.00   0.0  0
 3E5  CONST_14  C33  C34  C29  C28   180.00   0.0  0
 3E5  CONST_15  C20  C21  C14  N2    180.00   0.0  0
 3E5  CONST_16  C17  C15  C14  N2    180.00   0.0  0
 3E5  CONST_17  C19  C18  C20  C21   180.00   0.0  0
 3E5  CONST_18  C16  C15  C14  C21   180.00   0.0  0
 3E5  CONST_19  C16  C15  C17  C18   180.00   0.0  0
 3E5  CONST_20  C15  C17  C18  C19   180.00   0.0  0
 3E5  CONST_21  H6   C31  C30  C29   180.00   0.0  0
 3E5  CONST_22  H4   C33  C34  C29   180.00   0.0  0
 3E5  CONST_23  H7   C30  C29  C34   180.00   0.0  0
 3E5  CONST_24  H5   C32  C33  C34   180.00   0.0  0
 3E5  CONST_25  H3   C34  C33  C32   180.00   0.0  0
 3E5  CONST_26  H45  C20  C21  C14   180.00   0.0  0
 3E5  CONST_27  H49  C17  C15  C14   180.00   0.0  0
 3E5  CONST_28  H44  C21  C20  C18   180.00   0.0  0
 3E5  CONST_32  C14  N2   C13  C12   180.00   0.0  0
 3E5  CONST_33  C14  N2   C13  O1      0.00   0.0  0
 3E5  CONST_34  C1   N    C    C22   180.00   0.0  0
 3E5  CONST_35  C1   N    C    O       0.00   0.0  0
 3E5  CONST_36  C7   N1   C6   C1    180.00   0.0  0
 3E5  CONST_37  C7   N1   C6   O3      0.00   0.0  0
 3E5  CONST_38  H19  N    C    C22     0.00   0.0  0
 3E5  CONST_39  H30  N1   C6   C1      0.00   0.0  0
 3E5  Var_01    C30  C29  C28  O4    -82.96  30.0  2
 3E5  Var_02    H50  C16  C15  C14    66.25  30.0  2
 3E5  Var_03    H46  C19  C18  C20   104.39  30.0  2
 3E5  Var_04    C29  C28  O4   C27   173.28  30.0  3
 3E5  Var_05    C22  N3   C27  O5      5.09  30.0  1
 3E5  Var_06    N3   C27  O4   C28  -179.28  30.0  1
 3E5  Var_07    C25  C24  C23  C22    62.70  30.0  3
 3E5  Var_08    C5   C3   C2   C1   -177.42  30.0  3
 3E5  Var_09    C10  C9   C8   C7   -179.60  30.0  3
 3E5  Var_10    H16  C25  C24  C23    58.61  30.0  3
 3E5  Var_11    H13  C26  C24  C23    57.29  30.0  3
 3E5  Var_12    H24  C5   C3   C2     57.08  30.0  3
 3E5  Var_13    H27  C4   C3   C2    176.08  30.0  3
 3E5  Var_14    H38  C10  C9   C8     56.55  30.0  3
 3E5  Var_15    H35  C11  C9   C8     58.61  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
 3E5  chir_01  C22  C   C23  N3   positiv
 3E5  chir_02  C1   N   C2   C6   negativ
 3E5  chir_03  C7   N1  C8   C12  negativ
 3E5  chir_04  C12  O2  C7   C13  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
 3E5  plan-1  C28  0.020
 3E5  plan-1  C29  0.020
 3E5  plan-1  C34  0.020
 3E5  plan-1  C33  0.020
 3E5  plan-1  C32  0.020
 3E5  plan-1  C31  0.020
 3E5  plan-1  C30  0.020
 3E5  plan-1  H3   0.020
 3E5  plan-1  H4   0.020
 3E5  plan-1  H5   0.020
 3E5  plan-1  H6   0.020
 3E5  plan-1  H7   0.020
 3E5  plan-2  O5   0.020
 3E5  plan-2  C27  0.020
 3E5  plan-2  O4   0.020
 3E5  plan-2  N3   0.020
 3E5  plan-3  N2   0.020
 3E5  plan-3  C14  0.020
 3E5  plan-3  C21  0.020
 3E5  plan-3  C20  0.020
 3E5  plan-3  C18  0.020
 3E5  plan-3  C19  0.020
 3E5  plan-3  C17  0.020
 3E5  plan-3  C15  0.020
 3E5  plan-3  C16  0.020
 3E5  plan-3  H44  0.020
 3E5  plan-3  H45  0.020
 3E5  plan-3  H49  0.020
 3E5  plan-4  C22  0.020
 3E5  plan-4  C    0.020
 3E5  plan-4  O    0.020
 3E5  plan-4  N    0.020
 3E5  plan-4  C1   0.020
 3E5  plan-4  H19  0.020
 3E5  plan-5  C1   0.020
 3E5  plan-5  C6   0.020
 3E5  plan-5  O3   0.020
 3E5  plan-5  N1   0.020
 3E5  plan-5  C7   0.020
 3E5  plan-5  H30  0.020
 3E5  plan-6  C12  0.020
 3E5  plan-6  C13  0.020
 3E5  plan-6  O1   0.020
 3E5  plan-6  N2   0.020
 3E5  plan-6  C14  0.020
 3E5  plan-6  H43  0.020

