# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 06:38:15 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
#
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
 X5Y  X5Y  'tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  77  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X5Y
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
 X5Y  C10  C  CH2   0  -0.588  15.0845  -16.2487   9.4633
 X5Y  C02  C  CT    0   0.189  18.2484  -18.1446   5.4974
 X5Y  C03  C  CH3   0  -0.657  19.4866  -17.5101   4.8757
 X5Y  C04  C  CH3   0  -0.674  18.4483  -19.6498   5.6196
 X5Y  C06  C  C     0   0.778  17.2054  -17.7450   7.6762
 X5Y  C09  C  CH1   0  -0.040  16.3901  -16.9534   9.8462
 X5Y  C12  C  CH1   0  -0.519  13.0932  -18.0642  10.3343
 X5Y  C13  C  CH2   0  -0.488  11.6594  -18.1212  10.8711
 X5Y  C01  C  CH3   0  -0.675  17.0171  -17.8024   4.6678
 X5Y  C14  C  CR6   0   0.120  11.0340  -19.4704  10.6398
 X5Y  C15  C  CR16  0  -0.306  10.6052  -19.8367   9.3653
 X5Y  C16  C  CR16  0  -0.239  10.0513  -21.0875   9.1341
 X5Y  C17  C  CR16  0  -0.270   9.9168  -21.9936  10.1791
 X5Y  C18  C  CR16  0  -0.240  10.3397  -21.6385  11.4525
 X5Y  C19  C  CR16  0  -0.295  10.8963  -20.3861  11.6787
 X5Y  C20  C  C     0   0.605  13.9496  -19.1331  10.9964
 X5Y  C23  C  CH2   0  -0.251  15.5092  -20.9744  10.5795
 X5Y  C24  C  CH2   0  -0.502  15.8305  -21.9328   9.4426
 X5Y  C25  C  CH2   0  -0.495  17.0533  -22.7966   9.7305
 X5Y  C26  C  CR6   0   0.023  18.3485  -22.0415   9.8834
 X5Y  C27  C  CR16  0  -0.109  19.3711  -22.5487  10.6806
 X5Y  C29  C  CR16  0  -0.066  20.7887  -20.8416  10.1849
 X5Y  C30  C  CR16  0  -0.294  19.8410  -20.2312   9.3796
 X5Y  C31  C  CR16  0  -0.199  18.6101  -20.8448   9.2253
 X5Y  C32  C  CH2   0  -0.556  17.0393  -16.3178  11.0740
 X5Y  C33  C  CR6   0   0.166  18.1817  -17.1317  11.6127
 X5Y  C34  C  CR16  0  -0.304  17.9276  -18.3139  12.3076
 X5Y  C35  C  CR16  0  -0.221  18.9674  -19.0904  12.7948
 X5Y  C36  C  CR16  0  -0.261  20.2837  -18.6898  12.6050
 X5Y  C37  C  CR16  0  -0.236  20.5493  -17.5124  11.9221
 X5Y  C38  C  CR16  0  -0.329  19.5039  -16.7422  11.4266
 X5Y  N08  N  NH1   0  -0.653  17.3214  -16.9254   8.7399
 X5Y  N22  N  NH1   0  -0.632  14.5519  -19.9770  10.1483
 X5Y  N28  N  N     0  -0.404  20.5617  -21.9807  10.8266
 X5Y  O05  O  O2    0  -0.503  18.1843  -17.5126   6.8045
 X5Y  O07  O  O     0  -0.521  16.3295  -18.5828   7.5555
 X5Y  O21  O  O     0  -0.486  14.0582  -19.2056  12.2116
 X5Y  S11  S  S2    0   0.020  13.7533  -16.4016  10.6837
 X5Y  H1   H  HCH2  0   0.285  15.2600  -15.1757   9.3530
 X5Y  H2   H  HCH2  0   0.290  14.7165  -16.6151   8.5038
 X5Y  H3   H  HCH3  0   0.237  19.3824  -16.4269   4.7980
 X5Y  H4   H  HCH3  0   0.237  20.3803  -17.7305   5.4618
 X5Y  H5   H  HCH3  0   0.231  19.6403  -17.9032   3.8713
 X5Y  H6   H  HCH3  0   0.246  17.5678  -20.1585   6.0054
 X5Y  H7   H  HCH3  0   0.237  18.6640  -20.0632   4.6334
 X5Y  H8   H  HCH3  0   0.234  19.2981  -19.8823   6.2637
 X5Y  H9   H  HCH1  0   0.260  16.1807  -17.9987  10.0740
 X5Y  H10  H  HCH1  0   0.296  13.0755  -18.1902   9.2482
 X5Y  H11  H  HCH2  0   0.271  11.0781  -17.3448  10.3698
 X5Y  H12  H  HCH2  0   0.262  11.6598  -17.8846  11.9368
 X5Y  H13  H  HCH3  0   0.237  16.8526  -16.7240   4.6387
 X5Y  H14  H  HCH3  0   0.237  17.1730  -18.1387   3.6421
 X5Y  H15  H  HCH3  0   0.245  16.1153  -18.2829   5.0408
 X5Y  H16  H  HCR6  0   0.249  10.6990  -19.1331   8.5458
 X5Y  H17  H  HCR6  0   0.254   9.7202  -21.3548   8.1388
 X5Y  H18  H  HCR6  0   0.254   9.4810  -22.9683  10.0007
 X5Y  H19  H  HCR6  0   0.253  10.2352  -22.3359  12.2739
 X5Y  H20  H  HCR6  0   0.247  11.2240  -20.1157  12.6750
 X5Y  H21  H  HCH2  0   0.242  16.4226  -20.4861  10.9360
 X5Y  H22  H  HCH2  0   0.248  15.0962  -21.5269  11.4247
 X5Y  H23  H  HCH2  0   0.260  14.9736  -22.5849   9.2614
 X5Y  H24  H  HCH2  0   0.233  15.9813  -21.3728   8.5153
 X5Y  H25  H  HCH2  0   0.245  16.8819  -23.3967  10.6285
 X5Y  H26  H  HCH2  0   0.266  17.1637  -23.5168   8.9143
 X5Y  H27  H  HCR6  0   0.249  19.2107  -23.4741  11.2275
 X5Y  H28  H  HCR6  0   0.254  21.7645  -20.3899  10.3235
 X5Y  H29  H  HCR6  0   0.251  20.0587  -19.2881   8.8968
 X5Y  H30  H  HCR6  0   0.263  17.8565  -20.3827   8.6022
 X5Y  H31  H  HCH2  0   0.257  17.3707  -15.3047  10.8249
 X5Y  H32  H  HCH2  0   0.268  16.2689  -16.2133  11.8412
 X5Y  H33  H  HCR6  0   0.241  16.9020  -18.6233  12.4795
 X5Y  H34  H  HCR6  0   0.245  18.7509  -20.0078  13.3270
 X5Y  H35  H  HCR6  0   0.249  21.0967  -19.2929  12.9878
 X5Y  H36  H  HCR6  0   0.248  21.5720  -17.1911  11.7711
 X5Y  H37  H  HCR6  0   0.242  19.7237  -15.8177  10.9047
 X5Y  H38  H  HNH1  0   0.395  18.0435  -16.2228   8.7310
 X5Y  H39  H  HNH1  0   0.397  14.5286  -19.7598   9.1635

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
 X5Y  C04  C02  single    1.523  0.020  1.523
 X5Y  C03  C02  single    1.524  0.020  1.524
 X5Y  C02  C01  single    1.524  0.020  1.524
 X5Y  C02  O05  single    1.453  0.020  1.453
 X5Y  O05  C06  single    1.331  0.020  1.331
 X5Y  O07  C06  double    1.218  0.020  1.218
 X5Y  C06  N08  single    1.348  0.020  1.348
 X5Y  C15  C16  aromatic  1.387  0.020  1.387
 X5Y  C15  C14  aromatic  1.394  0.020  1.394
 X5Y  C16  C17  aromatic  1.390  0.020  1.390
 X5Y  N08  C09  single    1.446  0.020  1.446
 X5Y  C13  C14  single    1.505  0.020  1.505
 X5Y  C13  C12  single    1.532  0.020  1.532
 X5Y  C14  C19  aromatic  1.392  0.020  1.392
 X5Y  C17  C18  aromatic  1.388  0.020  1.388
 X5Y  C09  C10  single    1.532  0.020  1.532
 X5Y  C09  C32  single    1.527  0.020  1.527
 X5Y  C10  S11  single    1.812  0.020  1.812
 X5Y  C12  S11  single    1.823  0.020  1.823
 X5Y  C12  C20  single    1.521  0.020  1.521
 X5Y  C19  C18  aromatic  1.389  0.020  1.389
 X5Y  C38  C37  aromatic  1.390  0.020  1.390
 X5Y  C38  C33  aromatic  1.391  0.020  1.391
 X5Y  C30  C31  aromatic  1.384  0.020  1.384
 X5Y  C30  C29  aromatic  1.385  0.020  1.385
 X5Y  C32  C33  single    1.503  0.020  1.503
 X5Y  C20  N22  single    1.340  0.020  1.340
 X5Y  C20  O21  double    1.222  0.020  1.222
 X5Y  N22  C23  single    1.448  0.020  1.448
 X5Y  C31  C26  aromatic  1.391  0.020  1.391
 X5Y  C37  C36  aromatic  1.387  0.020  1.387
 X5Y  C33  C34  aromatic  1.395  0.020  1.395
 X5Y  C29  N28  aromatic  1.327  0.020  1.327
 X5Y  C24  C23  single    1.521  0.020  1.521
 X5Y  C24  C25  single    1.525  0.020  1.525
 X5Y  C36  C35  aromatic  1.389  0.020  1.389
 X5Y  C26  C25  single    1.507  0.020  1.507
 X5Y  C26  C27  aromatic  1.392  0.020  1.392
 X5Y  C34  C35  aromatic  1.386  0.020  1.386
 X5Y  N28  C27  aromatic  1.327  0.020  1.327
 X5Y  C10  H1   single    0.970  0.020  1.090
 X5Y  C10  H2   single    0.970  0.020  1.090
 X5Y  C03  H3   single    0.970  0.020  1.090
 X5Y  C03  H4   single    0.970  0.020  1.090
 X5Y  C03  H5   single    0.970  0.020  1.090
 X5Y  C04  H6   single    0.970  0.020  1.090
 X5Y  C04  H7   single    0.970  0.020  1.090
 X5Y  C04  H8   single    0.970  0.020  1.090
 X5Y  C09  H9   single    0.970  0.020  1.090
 X5Y  C12  H10  single    0.970  0.020  1.090
 X5Y  C13  H11  single    0.970  0.020  1.090
 X5Y  C13  H12  single    0.970  0.020  1.090
 X5Y  C01  H13  single    0.970  0.020  1.090
 X5Y  C01  H14  single    0.970  0.020  1.090
 X5Y  C01  H15  single    0.970  0.020  1.090
 X5Y  C15  H16  single    0.930  0.020  1.080
 X5Y  C16  H17  single    0.930  0.020  1.080
 X5Y  C17  H18  single    0.930  0.020  1.080
 X5Y  C18  H19  single    0.930  0.020  1.080
 X5Y  C19  H20  single    0.930  0.020  1.080
 X5Y  C23  H21  single    0.970  0.020  1.090
 X5Y  C23  H22  single    0.970  0.020  1.090
 X5Y  C24  H23  single    0.970  0.020  1.090
 X5Y  C24  H24  single    0.970  0.020  1.090
 X5Y  C25  H25  single    0.970  0.020  1.090
 X5Y  C25  H26  single    0.970  0.020  1.090
 X5Y  C27  H27  single    0.930  0.020  1.080
 X5Y  C29  H28  single    0.930  0.020  1.080
 X5Y  C30  H29  single    0.930  0.020  1.080
 X5Y  C31  H30  single    0.930  0.020  1.080
 X5Y  C32  H31  single    0.970  0.020  1.090
 X5Y  C32  H32  single    0.970  0.020  1.090
 X5Y  C34  H33  single    0.930  0.020  1.080
 X5Y  C35  H34  single    0.930  0.020  1.080
 X5Y  C36  H35  single    0.930  0.020  1.080
 X5Y  C37  H36  single    0.930  0.020  1.080
 X5Y  C38  H37  single    0.930  0.020  1.080
 X5Y  N08  H38  single    0.860  0.020  1.020
 X5Y  N22  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
 X5Y  H2   C10  H1   107.17  3.000
 X5Y  H2   C10  S11  108.43  3.000
 X5Y  H1   C10  S11  105.59  3.000
 X5Y  H2   C10  C09  110.66  3.000
 X5Y  H1   C10  C09  109.88  3.000
 X5Y  S11  C10  C09  114.75  3.000
 X5Y  O05  C02  C01  110.88  3.000
 X5Y  O05  C02  C04  111.30  3.000
 X5Y  C01  C02  C04  111.82  3.000
 X5Y  O05  C02  C03  102.81  3.000
 X5Y  C01  C02  C03  109.94  3.000
 X5Y  C04  C02  C03  109.73  3.000
 X5Y  H5   C03  H4   107.86  3.000
 X5Y  H5   C03  H3   107.82  3.000
 X5Y  H4   C03  H3   108.49  3.000
 X5Y  H5   C03  C02  109.90  3.000
 X5Y  H4   C03  C02  111.24  3.000
 X5Y  H3   C03  C02  111.40  3.000
 X5Y  H8   C04  H7   107.38  3.000
 X5Y  H8   C04  H6   108.75  3.000
 X5Y  H7   C04  H6   107.67  3.000
 X5Y  H8   C04  C02  111.10  3.000
 X5Y  H7   C04  C02  109.14  3.000
 X5Y  H6   C04  C02  112.61  3.000
 X5Y  O07  C06  O05  125.73  3.000
 X5Y  O07  C06  N08  123.94  3.000
 X5Y  O05  C06  N08  110.33  3.000
 X5Y  H9   C09  N08  107.59  3.000
 X5Y  H9   C09  C32  108.22  3.000
 X5Y  N08  C09  C32  109.46  3.000
 X5Y  H9   C09  C10  109.24  3.000
 X5Y  C32  C09  C10  111.82  3.000
 X5Y  N08  C09  C10  110.40  3.000
 X5Y  H10  C12  S11  107.54  3.000
 X5Y  H10  C12  C20  111.13  3.000
 X5Y  S11  C12  C20  110.71  3.000
 X5Y  H10  C12  C13  109.18  3.000
 X5Y  C20  C12  C13  110.37  3.000
 X5Y  S11  C12  C13  107.80  3.000
 X5Y  H12  C13  H11  107.12  3.000
 X5Y  H12  C13  C14  110.15  3.000
 X5Y  H11  C13  C14  110.22  3.000
 X5Y  H12  C13  C12  109.49  3.000
 X5Y  H11  C13  C12  108.11  3.000
 X5Y  C14  C13  C12  111.61  3.000
 X5Y  H15  C01  H14  107.74  3.000
 X5Y  H15  C01  H13  108.70  3.000
 X5Y  H14  C01  H13  107.53  3.000
 X5Y  H15  C01  C02  112.58  3.000
 X5Y  H14  C01  C02  109.11  3.000
 X5Y  H13  C01  C02  111.00  3.000
 X5Y  C19  C14  C15  118.64  3.000
 X5Y  C19  C14  C13  121.08  3.000
 X5Y  C15  C14  C13  120.27  3.000
 X5Y  H16  C15  C16  119.59  3.000
 X5Y  H16  C15  C14  119.60  3.000
 X5Y  C16  C15  C14  120.81  3.000
 X5Y  H17  C16  C17  120.05  3.000
 X5Y  H17  C16  C15  119.87  3.000
 X5Y  C17  C16  C15  120.08  3.000
 X5Y  H18  C17  C18  120.28  3.000
 X5Y  H18  C17  C16  120.14  3.000
 X5Y  C18  C17  C16  119.58  3.000
 X5Y  H19  C18  C19  119.73  3.000
 X5Y  H19  C18  C17  120.13  3.000
 X5Y  C19  C18  C17  120.14  3.000
 X5Y  H20  C19  C18  119.74  3.000
 X5Y  H20  C19  C14  119.50  3.000
 X5Y  C18  C19  C14  120.75  3.000
 X5Y  O21  C20  N22  123.52  3.000
 X5Y  O21  C20  C12  121.63  3.000
 X5Y  N22  C20  C12  114.85  3.000
 X5Y  H22  C23  H21  106.82  3.000
 X5Y  H22  C23  N22  109.22  3.000
 X5Y  H21  C23  N22  109.94  3.000
 X5Y  H22  C23  C24  109.87  3.000
 X5Y  H21  C23  C24  110.36  3.000
 X5Y  N22  C23  C24  110.55  3.000
 X5Y  H24  C24  H23  105.86  3.000
 X5Y  H24  C24  C25  109.85  3.000
 X5Y  H23  C24  C25  108.81  3.000
 X5Y  H24  C24  C23  109.89  3.000
 X5Y  H23  C24  C23  109.54  3.000
 X5Y  C25  C24  C23  112.66  3.000
 X5Y  H26  C25  H25  105.50  3.000
 X5Y  H26  C25  C26  108.59  3.000
 X5Y  H25  C25  C26  109.05  3.000
 X5Y  H26  C25  C24  108.24  3.000
 X5Y  H25  C25  C24  109.89  3.000
 X5Y  C26  C25  C24  115.12  3.000
 X5Y  C31  C26  C27  116.51  3.000
 X5Y  C27  C26  C25  120.45  3.000
 X5Y  C31  C26  C25  123.01  3.000
 X5Y  H27  C27  N28  116.20  3.000
 X5Y  H27  C27  C26  119.34  3.000
 X5Y  N28  C27  C26  124.46  3.000
 X5Y  H28  C29  N28  116.73  3.000
 X5Y  H28  C29  C30  120.43  3.000
 X5Y  N28  C29  C30  122.84  3.000
 X5Y  H29  C30  C31  121.05  3.000
 X5Y  H29  C30  C29  120.40  3.000
 X5Y  C31  C30  C29  118.55  3.000
 X5Y  H30  C31  C30  119.64  3.000
 X5Y  H30  C31  C26  120.62  3.000
 X5Y  C30  C31  C26  119.74  3.000
 X5Y  H32  C32  H31  106.55  3.000
 X5Y  H32  C32  C33  109.65  3.000
 X5Y  H31  C32  C33  110.66  3.000
 X5Y  H32  C32  C09  107.73  3.000
 X5Y  H31  C32  C09  109.32  3.000
 X5Y  C33  C32  C09  112.70  3.000
 X5Y  C38  C33  C34  118.51  3.000
 X5Y  C34  C33  C32  119.95  3.000
 X5Y  C38  C33  C32  121.54  3.000
 X5Y  H33  C34  C35  119.58  3.000
 X5Y  H33  C34  C33  119.53  3.000
 X5Y  C35  C34  C33  120.88  3.000
 X5Y  H34  C35  C36  120.08  3.000
 X5Y  H34  C35  C34  119.84  3.000
 X5Y  C36  C35  C34  120.08  3.000
 X5Y  H35  C36  C37  120.23  3.000
 X5Y  H35  C36  C35  120.19  3.000
 X5Y  C37  C36  C35  119.58  3.000
 X5Y  H36  C37  C38  119.76  3.000
 X5Y  H36  C37  C36  120.11  3.000
 X5Y  C38  C37  C36  120.13  3.000
 X5Y  H37  C38  C37  119.45  3.000
 X5Y  H37  C38  C33  119.73  3.000
 X5Y  C37  C38  C33  120.81  3.000
 X5Y  H38  N08  C09  118.80  3.000
 X5Y  H38  N08  C06  118.61  3.000
 X5Y  C09  N08  C06  122.44  3.000
 X5Y  H39  N22  C23  117.02  3.000
 X5Y  H39  N22  C20  118.17  3.000
 X5Y  C23  N22  C20  122.86  3.000
 X5Y  C29  N28  C27  117.89  3.000
 X5Y  C06  O05  C02  123.06  3.000
 X5Y  C12  S11  C10  102.35  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
 X5Y  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 X5Y  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 X5Y  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 X5Y  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 X5Y  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 X5Y  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 X5Y  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 X5Y  CONST_08  C29  N28  C27  C26     0.00   0.0  0
 X5Y  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 X5Y  CONST_10  C30  C29  N28  C27     0.00   0.0  0
 X5Y  CONST_11  N28  C29  C30  C31     0.00   0.0  0
 X5Y  CONST_12  N28  C27  C26  C31     0.00   0.0  0
 X5Y  CONST_13  C36  C37  C38  C33     0.00   0.0  0
 X5Y  CONST_14  C36  C35  C34  C33     0.00   0.0  0
 X5Y  CONST_15  C37  C38  C33  C34     0.00   0.0  0
 X5Y  CONST_16  C37  C36  C35  C34     0.00   0.0  0
 X5Y  CONST_17  C38  C37  C36  C35     0.00   0.0  0
 X5Y  CONST_18  C38  C33  C34  C35     0.00   0.0  0
 X5Y  CONST_19  C16  C15  C14  C13   180.00   0.0  0
 X5Y  CONST_20  C18  C19  C14  C13   180.00   0.0  0
 X5Y  CONST_21  C30  C31  C26  C25   180.00   0.0  0
 X5Y  CONST_22  N28  C27  C26  C25   180.00   0.0  0
 X5Y  CONST_23  C37  C38  C33  C32   180.00   0.0  0
 X5Y  CONST_24  C35  C34  C33  C32   180.00   0.0  0
 X5Y  CONST_25  H17  C16  C15  C14   180.00   0.0  0
 X5Y  CONST_26  H19  C18  C19  C14   180.00   0.0  0
 X5Y  CONST_27  H18  C17  C16  C15   180.00   0.0  0
 X5Y  CONST_28  H20  C19  C14  C15   180.00   0.0  0
 X5Y  CONST_29  H16  C15  C16  C17   180.00   0.0  0
 X5Y  CONST_30  H29  C30  C31  C26   180.00   0.0  0
 X5Y  CONST_31  H30  C31  C26  C27   180.00   0.0  0
 X5Y  CONST_32  H28  C29  N28  C27   180.00   0.0  0
 X5Y  CONST_33  H27  C27  N28  C29   180.00   0.0  0
 X5Y  CONST_34  H36  C37  C38  C33   180.00   0.0  0
 X5Y  CONST_35  H34  C35  C34  C33   180.00   0.0  0
 X5Y  CONST_36  H37  C38  C33  C34   180.00   0.0  0
 X5Y  CONST_37  H35  C36  C35  C34   180.00   0.0  0
 X5Y  CONST_38  H33  C34  C35  C36   180.00   0.0  0
 X5Y  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 X5Y  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 X5Y  CONST_41  H39  N22  C20  C12     0.00   0.0  0
 X5Y  Var_01    C38  C33  C32  C09   105.58  30.0  2
 X5Y  Var_02    C15  C14  C13  C12   -74.96  30.0  2
 X5Y  Var_03    C31  C26  C25  C24   -30.00  30.0  3
 X5Y  Var_04    C26  C25  C24  C23   -63.44  30.0  3
 X5Y  Var_05    O07  C06  O05  C02     7.17  30.0  3
 X5Y  Var_06    C01  C02  O05  C06    59.89  30.0  2
 X5Y  Var_07    O05  C06  N08  C09   179.84  30.0  2
 X5Y  Var_08    C24  C23  N22  C20   170.01  30.0  3
 X5Y  Var_09    N22  C23  C24  C25   166.85  30.0  3
 X5Y  Var_10    H6   C04  C02  C03  -176.66  30.0  3
 X5Y  Var_11    H13  C01  C02  C03   -61.26  30.0  3
 X5Y  Var_12    H3   C03  C02  C04  -178.60  30.0  3
 X5Y  Var_13    H1   C10  S11  C12   158.75  30.0  1

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
 X5Y  chir_01  C09  N08  C10  C32  positiv
 X5Y  chir_02  C12  S11  C13  C20  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
 X5Y  plan-1  C13  0.020
 X5Y  plan-1  C14  0.020
 X5Y  plan-1  C15  0.020
 X5Y  plan-1  C16  0.020
 X5Y  plan-1  C17  0.020
 X5Y  plan-1  C18  0.020
 X5Y  plan-1  C19  0.020
 X5Y  plan-1  H16  0.020
 X5Y  plan-1  H17  0.020
 X5Y  plan-1  H18  0.020
 X5Y  plan-1  H19  0.020
 X5Y  plan-1  H20  0.020
 X5Y  plan-2  C25  0.020
 X5Y  plan-2  C26  0.020
 X5Y  plan-2  C27  0.020
 X5Y  plan-2  C29  0.020
 X5Y  plan-2  C30  0.020
 X5Y  plan-2  C31  0.020
 X5Y  plan-2  N28  0.020
 X5Y  plan-2  H27  0.020
 X5Y  plan-2  H28  0.020
 X5Y  plan-2  H29  0.020
 X5Y  plan-2  H30  0.020
 X5Y  plan-3  C32  0.020
 X5Y  plan-3  C33  0.020
 X5Y  plan-3  C34  0.020
 X5Y  plan-3  C35  0.020
 X5Y  plan-3  C36  0.020
 X5Y  plan-3  C37  0.020
 X5Y  plan-3  C38  0.020
 X5Y  plan-3  H33  0.020
 X5Y  plan-3  H34  0.020
 X5Y  plan-3  H35  0.020
 X5Y  plan-3  H36  0.020
 X5Y  plan-3  H37  0.020
 X5Y  plan-4  C12  0.020
 X5Y  plan-4  C20  0.020
 X5Y  plan-4  C23  0.020
 X5Y  plan-4  N22  0.020
 X5Y  plan-4  O21  0.020
 X5Y  plan-4  H39  0.020
 X5Y  plan-5  C06  0.020
 X5Y  plan-5  N08  0.020
 X5Y  plan-5  O05  0.020
 X5Y  plan-5  O07  0.020

