# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 12:51:29 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
#
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
 38X  38X  N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide  peptide  92  46  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_38X
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
 38X  C59  C  CH3   0  -0.736   7.2154   0.4940  -2.3116
 38X  C58  C  CR5   0   0.115   6.6445  -0.3766  -1.2435
 38X  C57  C  CR56  0   0.119   7.3650  -1.5214  -0.6858
 38X  C56  C  CR16  0  -0.342   8.6250  -2.0265  -0.9845
 38X  C55  C  CR16  0  -0.256   9.0733  -3.1448  -0.2933
 38X  C54  C  CR16  0  -0.263   8.2773  -3.7477   0.6777
 38X  C53  C  CR16  0  -0.320   7.0158  -3.2412   0.9782
 38X  C52  C  CR56  0   0.076   6.5695  -2.1275   0.2917
 38X  C51  C  CH2   0  -0.561   5.2830  -1.3757   0.4034
 38X  C50  C  CR5   0  -0.140   5.4445  -0.2855  -0.6218
 38X  C2   C  C     0   0.526   4.4251   0.7383  -0.9028
 38X  O3   O  O     0  -0.497   4.5550   1.5789  -1.7883
 38X  N1   N  NH1   0  -0.675   3.3237   0.6855  -0.1256
 38X  C11  C  CH1   0  -0.200   2.2454   1.6339  -0.2406
 38X  C12  C  CH3   0  -0.658   2.5266   2.9349   0.5184
 38X  C13  C  C     0   0.554   0.9813   0.9929   0.3162
 38X  O14  O  O     0  -0.486   1.0181   0.1568   1.2068
 38X  N15  N  NH1   0  -0.621  -0.1553   1.4767  -0.1988
 38X  C16  C  CH1   0  -0.206  -1.4582   1.1326   0.2937
 38X  C26  C  C     0   0.567  -1.9853  -0.1341  -0.3796
 38X  O27  O  O     0  -0.469  -1.5085  -0.5822  -1.4071
 38X  C17  C  CH2   0  -0.581  -2.4287   2.3106   0.0795
 38X  C66  C  CR5   0   0.022  -1.9490   3.5490   0.7612
 38X  C65  C  CR15  0  -0.071  -2.1500   3.8842   2.0713
 38X  C67  C  CR56  0   0.024  -1.1061   4.5708   0.2152
 38X  N69  N  NR15  0  -0.686  -1.4856   5.0388   2.3689
 38X  C68  C  CR56  0   0.361  -0.8315   5.4833   1.2580
 38X  C63  C  CR16  0  -0.384  -0.5544   4.8042  -1.0506
 38X  C60  C  CR16  0  -0.308  -0.0174   6.5998   1.0738
 38X  C62  C  CR16  0  -0.266   0.2545   5.9074  -1.2373
 38X  C61  C  CR16  0  -0.280   0.5224   6.7957  -0.1826
 38X  N28  N  NH1   0  -0.644  -3.0281  -0.7003   0.2511
 38X  C29  C  CH1   0  -0.180  -3.7681  -1.7821  -0.3367
 38X  C30  C  CH2   0  -0.466  -4.8629  -2.2610   0.6237
 38X  C41  C  CH1   0  -0.231  -4.3573  -2.8290   1.9501
 38X  C42  C  CH2   0  -0.425  -3.4980  -4.0782   1.7629
 38X  C43  C  CH2   0  -0.429  -3.0583  -4.6688   3.1001
 38X  C44  C  CH2   0  -0.429  -4.2536  -4.9617   4.0009
 38X  C45  C  CH2   0  -0.433  -5.1062  -3.7139   4.1995
 38X  C46  C  CH2   0  -0.414  -5.5477  -3.1316   2.8616
 38X  C31  C  C     0   0.427  -4.4370  -1.3649  -1.6403
 38X  O32  O  O     0  -0.387  -4.7092  -0.2119  -1.8733
 38X  C37  C  CH1   0  -0.409  -4.7414  -2.4901  -2.6016
 38X  C38  C  CH3   0  -0.651  -3.5940  -2.5674  -3.6170
 38X  C39  C  CH2   0  -0.118  -6.0956  -2.2895  -3.2671
 38X  O40  O  OH1   0  -0.670  -6.3622  -3.4134  -4.0736
 38X  H4   H  HCH3  0   0.239   8.2153   0.1687  -2.5928
 38X  H5   H  HCH3  0   0.255   6.5944   0.4847  -3.2063
 38X  H6   H  HCH3  0   0.255   7.2804   1.5310  -1.9844
 38X  H7   H  HCR6  0   0.252   9.2536  -1.5657  -1.7364
 38X  H8   H  HCR6  0   0.257  10.0521  -3.5521  -0.5110
 38X  H9   H  HCR6  0   0.257   8.6446  -4.6192   1.2042
 38X  H10  H  HCR6  0   0.253   6.4005  -3.7130   1.7343
 38X  H11  H  HCH2  0   0.283   4.4210  -2.0198   0.1983
 38X  H12  H  HCH2  0   0.282   5.1380  -0.9804   1.4149
 38X  H1   H  HNH1  0   0.409   3.2653   0.0300   0.6385
 38X  H13  H  HCH1  0   0.272   2.0992   1.8649  -1.2982
 38X  H14  H  HCH3  0   0.234   2.6826   2.7354   1.5789
 38X  H15  H  HCH3  0   0.250   3.4236   3.4084   0.1220
 38X  H16  H  HCH3  0   0.253   1.6998   3.6390   0.4176
 38X  H17  H  HNH1  0   0.402  -0.0976   2.0852  -0.9998
 38X  H18  H  HCH1  0   0.290  -1.3810   0.9500   1.3685
 38X  H2   H  HCH2  0   0.267  -2.5583   2.4820  -0.9934
 38X  H3   H  HCH2  0   0.275  -3.4118   2.0263   0.4575
 38X  H24  H  HCR5  0   0.283  -2.7260   3.3727   2.8270
 38X  H39  H  HNR5  0   0.409  -1.4827   5.4849   3.2706
 38X  H19  H  HCR6  0   0.241  -0.7624   4.1383  -1.8811
 38X  H23  H  HCR6  0   0.259   0.1866   7.2876   1.8849
 38X  H21  H  HCR6  0   0.247   0.6882   6.0956  -2.2109
 38X  H22  H  HCR6  0   0.249   1.1604   7.6522  -0.3588
 38X  H25  H  HNH1  0   0.405  -3.4041  -0.2504   1.0713
 38X  H26  H  HCH1  0   0.276  -3.0923  -2.6163  -0.5541
 38X  H27  H  HCH2  0   0.253  -5.5444  -1.4260   0.8188
 38X  H28  H  HCH2  0   0.253  -5.4598  -3.0276   0.1194
 38X  H29  H  HCH1  0   0.218  -3.7438  -2.0704   2.4541
 38X  H30  H  HCH2  0   0.210  -4.0765  -4.8253   1.2058
 38X  H31  H  HCH2  0   0.232  -2.6180  -3.8495   1.1565
 38X  H32  H  HCH2  0   0.227  -2.4773  -5.5786   2.9312
 38X  H33  H  HCH2  0   0.210  -2.3901  -3.9621   3.6046
 38X  H34  H  HCH2  0   0.208  -4.8649  -5.7477   3.5438
 38X  H35  H  HCH2  0   0.226  -3.9163  -5.3505   4.9648
 38X  H36  H  HCH2  0   0.227  -5.9789  -3.9425   4.8160
 38X  H38  H  HCH2  0   0.209  -4.5255  -2.9628   4.7460
 38X  H37  H  HCH2  0   0.228  -6.1319  -2.2206   3.0204
 38X  H20  H  HCH2  0   0.209  -6.2116  -3.8444   2.3570
 38X  H40  H  HCH1  0   0.254  -4.7625  -3.4273  -2.0341
 38X  H41  H  HCH3  0   0.229  -3.5753  -1.6740  -4.2424
 38X  H42  H  HCH3  0   0.243  -2.6265  -2.6507  -3.1225
 38X  H43  H  HCH3  0   0.248  -3.7137  -3.4351  -4.2628
 38X  H44  H  HCH2  0   0.207  -6.8660  -2.1643  -2.4944
 38X  H45  H  HCH2  0   0.199  -6.0763  -1.3643  -3.8557
 38X  H46  H  HOH1  0   0.456  -7.2038  -3.2705  -4.5155

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
 38X  C37  C38  single    1.534  0.020  1.534
 38X  C37  C31  single    1.511  0.020  1.511
 38X  C37  C39  single    1.522  0.020  1.522
 38X  C31  O32  double    1.207  0.020  1.207
 38X  C31  C29  single    1.523  0.020  1.523
 38X  C39  O40  single    1.409  0.020  1.409
 38X  C42  C41  single    1.528  0.020  1.528
 38X  C42  C43  single    1.526  0.020  1.526
 38X  C30  C41  single    1.529  0.020  1.529
 38X  C30  C29  single    1.533  0.020  1.533
 38X  C41  C46  single    1.530  0.020  1.530
 38X  C29  N28  single    1.436  0.020  1.436
 38X  C43  C44  single    1.525  0.020  1.525
 38X  C44  C45  single    1.524  0.020  1.524
 38X  C46  C45  single    1.524  0.020  1.524
 38X  N28  C26  single    1.344  0.020  1.344
 38X  C26  O27  double    1.218  0.020  1.218
 38X  C26  C16  single    1.528  0.020  1.528
 38X  C16  C17  single    1.541  0.020  1.541
 38X  C16  N15  single    1.435  0.020  1.435
 38X  C17  C66  single    1.493  0.020  1.493
 38X  C65  C66  aromatic  1.367  0.020  1.367
 38X  C65  N69  aromatic  1.365  0.020  1.365
 38X  C66  C67  aromatic  1.433  0.020  1.433
 38X  N69  C68  aromatic  1.364  0.020  1.364
 38X  N15  C13  single    1.338  0.020  1.338
 38X  C67  C68  aromatic  1.413  0.020  1.413
 38X  C67  C63  aromatic  1.400  0.020  1.400
 38X  C68  C60  aromatic  1.394  0.020  1.394
 38X  C63  C62  aromatic  1.381  0.020  1.381
 38X  C60  C61  aromatic  1.381  0.020  1.381
 38X  C13  O14  double    1.222  0.020  1.222
 38X  C13  C11  single    1.523  0.020  1.523
 38X  C62  C61  aromatic  1.405  0.020  1.405
 38X  C12  C11  single    1.532  0.020  1.532
 38X  C11  N1   single    1.441  0.020  1.441
 38X  N1   C2   single    1.349  0.020  1.349
 38X  O3   C2   double    1.228  0.020  1.228
 38X  C2   C50  single    1.472  0.020  1.472
 38X  C50  C51  single    1.505  0.020  1.505
 38X  C50  C58  double    1.355  0.020  1.355
 38X  C51  C52  single    1.494  0.020  1.494
 38X  C59  C58  single    1.492  0.020  1.492
 38X  C58  C57  single    1.463  0.020  1.463
 38X  C52  C57  aromatic  1.399  0.020  1.399
 38X  C52  C53  aromatic  1.382  0.020  1.382
 38X  C57  C56  aromatic  1.390  0.020  1.390
 38X  C53  C54  aromatic  1.392  0.020  1.392
 38X  C56  C55  aromatic  1.389  0.020  1.389
 38X  C54  C55  aromatic  1.393  0.020  1.393
 38X  N1   H1   single    0.860  0.020  1.020
 38X  C17  H2   single    0.970  0.020  1.090
 38X  C17  H3   single    0.970  0.020  1.090
 38X  C59  H4   single    0.970  0.020  1.090
 38X  C59  H5   single    0.970  0.020  1.090
 38X  C59  H6   single    0.970  0.020  1.090
 38X  C56  H7   single    0.930  0.020  1.080
 38X  C55  H8   single    0.930  0.020  1.080
 38X  C54  H9   single    0.930  0.020  1.080
 38X  C53  H10  single    0.930  0.020  1.080
 38X  C51  H11  single    0.970  0.020  1.090
 38X  C51  H12  single    0.970  0.020  1.090
 38X  C11  H13  single    0.970  0.020  1.090
 38X  C12  H14  single    0.970  0.020  1.090
 38X  C12  H15  single    0.970  0.020  1.090
 38X  C12  H16  single    0.970  0.020  1.090
 38X  N15  H17  single    0.860  0.020  1.020
 38X  C16  H18  single    0.970  0.020  1.090
 38X  C63  H19  single    0.930  0.020  1.080
 38X  C62  H21  single    0.930  0.020  1.080
 38X  C61  H22  single    0.930  0.020  1.080
 38X  C60  H23  single    0.930  0.020  1.080
 38X  C65  H24  single    0.930  0.020  1.080
 38X  N28  H25  single    0.860  0.020  1.020
 38X  C29  H26  single    0.970  0.020  1.090
 38X  C30  H27  single    0.970  0.020  1.090
 38X  C30  H28  single    0.970  0.020  1.090
 38X  C41  H29  single    0.970  0.020  1.090
 38X  C42  H30  single    0.970  0.020  1.090
 38X  C42  H31  single    0.970  0.020  1.090
 38X  C43  H32  single    0.970  0.020  1.090
 38X  C43  H33  single    0.970  0.020  1.090
 38X  C44  H34  single    0.970  0.020  1.090
 38X  C44  H35  single    0.970  0.020  1.090
 38X  C45  H36  single    0.970  0.020  1.090
 38X  C46  H37  single    0.970  0.020  1.090
 38X  C37  H40  single    0.970  0.020  1.090
 38X  C38  H41  single    0.970  0.020  1.090
 38X  C38  H42  single    0.970  0.020  1.090
 38X  C38  H43  single    0.970  0.020  1.090
 38X  C39  H44  single    0.970  0.020  1.090
 38X  C39  H45  single    0.970  0.020  1.090
 38X  O40  H46  single    0.850  0.020  0.980
 38X  C46  H20  single    0.970  0.020  1.090
 38X  C45  H38  single    0.970  0.020  1.090
 38X  N69  H39  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
 38X  H6   C59  H5   106.79  3.000
 38X  H6   C59  H4   107.90  3.000
 38X  H5   C59  H4   107.99  3.000
 38X  H6   C59  C58  111.31  3.000
 38X  H5   C59  C58  111.41  3.000
 38X  H4   C59  C58  111.23  3.000
 38X  C50  C58  C57  108.30  3.000
 38X  C57  C58  C59  122.76  3.000
 38X  C50  C58  C59  128.94  3.000
 38X  C52  C57  C56  120.55  3.000
 38X  C56  C57  C58  130.46  3.000
 38X  C52  C57  C58  108.99  3.000
 38X  H7   C56  C55  120.05  3.000
 38X  H7   C56  C57  121.38  3.000
 38X  C55  C56  C57  118.57  3.000
 38X  H8   C55  C54  119.62  3.000
 38X  H8   C55  C56  119.66  3.000
 38X  C54  C55  C56  120.73  3.000
 38X  H9   C54  C53  119.70  3.000
 38X  H9   C54  C55  119.58  3.000
 38X  C53  C54  C55  120.72  3.000
 38X  H10  C53  C52  120.95  3.000
 38X  H10  C53  C54  120.46  3.000
 38X  C52  C53  C54  118.59  3.000
 38X  C51  C52  C53  130.26  3.000
 38X  C53  C52  C57  120.84  3.000
 38X  C51  C52  C57  108.90  3.000
 38X  H12  C51  H11  106.32  3.000
 38X  H12  C51  C50  112.43  3.000
 38X  H11  C51  C50  112.51  3.000
 38X  H12  C51  C52  111.37  3.000
 38X  H11  C51  C52  111.57  3.000
 38X  C50  C51  C52  102.78  3.000
 38X  C2   C50  C51  124.03  3.000
 38X  C51  C50  C58  111.03  3.000
 38X  C2   C50  C58  124.94  3.000
 38X  N1   C2   O3   121.92  3.000
 38X  O3   C2   C50  122.73  3.000
 38X  N1   C2   C50  115.35  3.000
 38X  H1   N1   C11  116.43  3.000
 38X  H1   N1   C2   120.62  3.000
 38X  C11  N1   C2   122.64  3.000
 38X  H13  C11  C13  109.39  3.000
 38X  H13  C11  C12  108.94  3.000
 38X  C13  C11  C12  109.19  3.000
 38X  H13  C11  N1   108.46  3.000
 38X  C12  C11  N1   112.46  3.000
 38X  C13  C11  N1   108.37  3.000
 38X  H16  C12  H15  108.06  3.000
 38X  H16  C12  H14  108.45  3.000
 38X  H15  C12  H14  108.40  3.000
 38X  H16  C12  C11  111.30  3.000
 38X  H15  C12  C11  109.88  3.000
 38X  H14  C12  C11  110.65  3.000
 38X  N15  C13  O14  123.59  3.000
 38X  O14  C13  C11  121.97  3.000
 38X  N15  C13  C11  114.34  3.000
 38X  H17  N15  C16  118.02  3.000
 38X  H17  N15  C13  118.40  3.000
 38X  C16  N15  C13  123.54  3.000
 38X  H18  C16  C17  107.98  3.000
 38X  H18  C16  C26  108.61  3.000
 38X  C17  C16  C26  110.80  3.000
 38X  H18  C16  N15  108.27  3.000
 38X  C17  C16  N15  109.93  3.000
 38X  C26  C16  N15  111.15  3.000
 38X  N28  C26  O27  123.00  3.000
 38X  O27  C26  C16  122.78  3.000
 38X  N28  C26  C16  114.21  3.000
 38X  H3   C17  H2   105.89  3.000
 38X  H3   C17  C66  110.34  3.000
 38X  H2   C17  C66  110.84  3.000
 38X  H3   C17  C16  108.67  3.000
 38X  H2   C17  C16  109.30  3.000
 38X  C66  C17  C16  111.61  3.000
 38X  C67  C66  C65  106.07  3.000
 38X  C67  C66  C17  127.35  3.000
 38X  C65  C66  C17  126.42  3.000
 38X  H24  C65  N69  120.53  3.000
 38X  H24  C65  C66  129.30  3.000
 38X  N69  C65  C66  110.17  3.000
 38X  C63  C67  C68  118.88  3.000
 38X  C63  C67  C66  134.04  3.000
 38X  C68  C67  C66  107.08  3.000
 38X  H39  N69  C68  125.75  3.000
 38X  H39  N69  C65  124.89  3.000
 38X  C68  N69  C65  109.37  3.000
 38X  C60  C68  N69  130.46  3.000
 38X  C60  C68  C67  122.23  3.000
 38X  N69  C68  C67  107.31  3.000
 38X  H19  C63  C62  119.96  3.000
 38X  H19  C63  C67  120.94  3.000
 38X  C62  C63  C67  119.09  3.000
 38X  H23  C60  C61  121.17  3.000
 38X  H23  C60  C68  121.32  3.000
 38X  C61  C60  C68  117.52  3.000
 38X  H21  C62  C61  119.28  3.000
 38X  H21  C62  C63  119.69  3.000
 38X  C61  C62  C63  121.03  3.000
 38X  H22  C61  C62  119.37  3.000
 38X  H22  C61  C60  119.38  3.000
 38X  C62  C61  C60  121.24  3.000
 38X  H25  N28  C29  118.48  3.000
 38X  H25  N28  C26  118.90  3.000
 38X  C29  N28  C26  121.67  3.000
 38X  H26  C29  C31  108.03  3.000
 38X  H26  C29  C30  109.09  3.000
 38X  C31  C29  C30  107.94  3.000
 38X  H26  C29  N28  109.69  3.000
 38X  C30  C29  N28  110.29  3.000
 38X  C31  C29  N28  111.73  3.000
 38X  H28  C30  H27  106.06  3.000
 38X  H28  C30  C41  108.65  3.000
 38X  H27  C30  C41  109.54  3.000
 38X  H28  C30  C29  108.64  3.000
 38X  H27  C30  C29  108.53  3.000
 38X  C41  C30  C29  115.05  3.000
 38X  H29  C41  C46  107.33  3.000
 38X  H29  C41  C42  107.87  3.000
 38X  C46  C41  C42  110.42  3.000
 38X  H29  C41  C30  109.05  3.000
 38X  C46  C41  C30  109.46  3.000
 38X  C42  C41  C30  112.55  3.000
 38X  H31  C42  H30  106.58  3.000
 38X  H31  C42  C43  109.58  3.000
 38X  H30  C42  C43  109.47  3.000
 38X  H31  C42  C41  110.47  3.000
 38X  H30  C42  C41  108.82  3.000
 38X  C43  C42  C41  111.78  3.000
 38X  H33  C43  H32  106.49  3.000
 38X  H33  C43  C44  109.26  3.000
 38X  H32  C43  C44  110.38  3.000
 38X  H33  C43  C42  109.24  3.000
 38X  H32  C43  C42  109.87  3.000
 38X  C44  C43  C42  111.47  3.000
 38X  H35  C44  H34  106.56  3.000
 38X  H35  C44  C45  110.42  3.000
 38X  H34  C44  C45  109.24  3.000
 38X  H35  C44  C43  110.33  3.000
 38X  H34  C44  C43  109.19  3.000
 38X  C45  C44  C43  110.98  3.000
 38X  H38  C45  H36  106.58  3.000
 38X  H38  C45  C46  109.24  3.000
 38X  H36  C45  C46  110.10  3.000
 38X  H38  C45  C44  109.26  3.000
 38X  H36  C45  C44  110.42  3.000
 38X  C46  C45  C44  111.12  3.000
 38X  H20  C46  H37  106.55  3.000
 38X  H20  C46  C45  109.32  3.000
 38X  H37  C46  C45  110.21  3.000
 38X  H20  C46  C41  108.99  3.000
 38X  H37  C46  C41  109.72  3.000
 38X  C45  C46  C41  111.91  3.000
 38X  C37  C31  O32  122.89  3.000
 38X  O32  C31  C29  121.71  3.000
 38X  C37  C31  C29  115.40  3.000
 38X  H40  C37  C39  108.78  3.000
 38X  H40  C37  C38  108.31  3.000
 38X  C39  C37  C38  112.50  3.000
 38X  H40  C37  C31  108.13  3.000
 38X  C39  C37  C31  111.05  3.000
 38X  C38  C37  C31  107.94  3.000
 38X  H43  C38  H42  107.81  3.000
 38X  H43  C38  H41  108.34  3.000
 38X  H42  C38  H41  107.91  3.000
 38X  H43  C38  C37  110.53  3.000
 38X  H42  C38  C37  111.57  3.000
 38X  H41  C38  C37  110.55  3.000
 38X  H45  C39  H44  107.08  3.000
 38X  H45  C39  O40  111.66  3.000
 38X  H44  C39  O40  111.16  3.000
 38X  H45  C39  C37  109.28  3.000
 38X  H44  C39  C37  109.36  3.000
 38X  O40  C39  C37  108.27  3.000
 38X  H46  O40  C39  108.07  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
 38X  CONST_01  C54  C53  C52  C57     0.00   0.0  0
 38X  CONST_02  C54  C55  C56  C57     0.00   0.0  0
 38X  CONST_03  C53  C52  C57  C56     0.00   0.0  0
 38X  CONST_04  C53  C54  C55  C56     0.00   0.0  0
 38X  CONST_05  C52  C57  C56  C55     0.00   0.0  0
 38X  CONST_06  C52  C53  C54  C55     0.00   0.0  0
 38X  CONST_07  C68  N69  C65  C66     0.00   0.0  0
 38X  CONST_08  N69  C68  C67  C66     0.00   0.0  0
 38X  CONST_09  C60  C68  C67  C66   180.00   0.0  0
 38X  CONST_10  C62  C63  C67  C66   180.00   0.0  0
 38X  CONST_11  C68  C67  C66  C65     0.00   0.0  0
 38X  CONST_12  C63  C67  C66  C65   180.00   0.0  0
 38X  CONST_13  C67  C68  N69  C65     0.00   0.0  0
 38X  CONST_14  C60  C68  N69  C65   180.00   0.0  0
 38X  CONST_15  N69  C65  C66  C67     0.00   0.0  0
 38X  CONST_16  C61  C60  C68  C67     0.00   0.0  0
 38X  CONST_17  C61  C62  C63  C67     0.00   0.0  0
 38X  CONST_18  C63  C67  C68  N69   180.00   0.0  0
 38X  CONST_19  C61  C60  C68  N69   180.00   0.0  0
 38X  CONST_20  C62  C63  C67  C68     0.00   0.0  0
 38X  CONST_21  C62  C61  C60  C68     0.00   0.0  0
 38X  CONST_22  C60  C68  C67  C63     0.00   0.0  0
 38X  CONST_23  C60  C61  C62  C63     0.00   0.0  0
 38X  CONST_24  N69  C65  C66  C17   180.00   0.0  0
 38X  CONST_25  C68  C67  C66  C17   180.00   0.0  0
 38X  CONST_26  C63  C67  C66  C17     0.00   0.0  0
 38X  CONST_27  H7   C56  C57  C58     0.00   0.0  0
 38X  CONST_28  H10  C53  C52  C57   180.00   0.0  0
 38X  CONST_29  H8   C55  C56  C57   180.00   0.0  0
 38X  CONST_30  H9   C54  C55  C56   180.00   0.0  0
 38X  CONST_31  H39  N69  C65  C66   180.00   0.0  0
 38X  CONST_32  H19  C63  C67  C66     0.00   0.0  0
 38X  CONST_33  H24  C65  C66  C67   180.00   0.0  0
 38X  CONST_34  H23  C60  C68  C67   180.00   0.0  0
 38X  CONST_35  H21  C62  C63  C67   180.00   0.0  0
 38X  CONST_36  H22  C61  C60  C68   180.00   0.0  0
 38X  CONST_37  C11  N1   C2   C50   180.00   0.0  0
 38X  CONST_38  H1   N1   C2   C50     0.00   0.0  0
 38X  CONST_39  C11  N1   C2   O3      0.00   0.0  0
 38X  CONST_40  C16  N15  C13  C11   180.00   0.0  0
 38X  CONST_41  C16  N15  C13  O14     0.00   0.0  0
 38X  CONST_42  C29  N28  C26  C16   180.00   0.0  0
 38X  CONST_43  C29  N28  C26  O27     0.00   0.0  0
 38X  CONST_44  H17  N15  C13  C11     0.00   0.0  0
 38X  CONST_45  H25  N28  C26  C16     0.00   0.0  0
 38X  Var_01    C44  C43  C42  C41    55.30  30.0  1
 38X  Var_02    C44  C45  C46  C41   -55.88  30.0  1
 38X  Var_03    C45  C44  C43  C42   -55.29  30.0  1
 38X  Var_04    C46  C45  C44  C43    55.46  30.0  1
 38X  Var_05    N1   C2   C50  C58  -177.06  30.0  2
 38X  Var_06    C65  C66  C17  C16   -84.49  30.0  2
 38X  Var_07    H4   C59  C58  C57    -0.70  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
 38X  chir_01  C11  C13  C12  N1   negativ
 38X  chir_02  C16  N15  C17  C26  negativ
 38X  chir_03  C29  N28  C31  C30  positiv
 38X  chir_04  C41  C42  C30  C46  negativ
 38X  chir_05  C37  C38  C31  C39  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
 38X  plan-1  C59  0.020
 38X  plan-1  C58  0.020
 38X  plan-1  C57  0.020
 38X  plan-1  C56  0.020
 38X  plan-1  C55  0.020
 38X  plan-1  C54  0.020
 38X  plan-1  C53  0.020
 38X  plan-1  C52  0.020
 38X  plan-1  C51  0.020
 38X  plan-1  C50  0.020
 38X  plan-1  C2   0.020
 38X  plan-1  H7   0.020
 38X  plan-1  H8   0.020
 38X  plan-1  H9   0.020
 38X  plan-1  H10  0.020
 38X  plan-1  H11  0.020
 38X  plan-1  H12  0.020
 38X  plan-2  C17  0.020
 38X  plan-2  C66  0.020
 38X  plan-2  C65  0.020
 38X  plan-2  C67  0.020
 38X  plan-2  N69  0.020
 38X  plan-2  C68  0.020
 38X  plan-2  C63  0.020
 38X  plan-2  C60  0.020
 38X  plan-2  C62  0.020
 38X  plan-2  C61  0.020
 38X  plan-2  H24  0.020
 38X  plan-2  H39  0.020
 38X  plan-2  H19  0.020
 38X  plan-2  H23  0.020
 38X  plan-2  H21  0.020
 38X  plan-2  H22  0.020
 38X  plan-3  C11  0.020
 38X  plan-3  C13  0.020
 38X  plan-3  O14  0.020
 38X  plan-3  N15  0.020
 38X  plan-3  C16  0.020
 38X  plan-3  H17  0.020
 38X  plan-4  C16  0.020
 38X  plan-4  C26  0.020
 38X  plan-4  O27  0.020
 38X  plan-4  N28  0.020
 38X  plan-4  C29  0.020
 38X  plan-4  H25  0.020
 38X  plan-5  C50  0.020
 38X  plan-5  C2   0.020
 38X  plan-5  O3   0.020
 38X  plan-5  N1   0.020
 38X  plan-5  C11  0.020
 38X  plan-5  H1   0.020
 38X  plan-6  C29  0.020
 38X  plan-6  C31  0.020
 38X  plan-6  O32  0.020
 38X  plan-6  C37  0.020

