# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 28 13:53:54 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-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)Cc3cccc4ccccc34
#
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
 X6S  X6S  'tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  83  42  .  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_X6S
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
 X6S  C12  C  CH1   0  -0.521  3.2657  -18.2019  -45.9462
 X6S  C10  C  CH2   0  -0.594  3.1011  -15.8503  -44.3920
 X6S  C14  C  CR6   0   0.117  3.4438  -20.2741  -47.3754
 X6S  C15  C  CR16  0  -0.298  2.4236  -21.1908  -47.6116
 X6S  C17  C  CR16  0  -0.266  3.9771  -23.0201  -47.4306
 X6S  C20  C  C     0   0.604  2.2640  -18.8681  -45.0151
 X6S  C01  C  CH3   0  -0.672  4.7434  -11.2630  -46.8260
 X6S  C02  C  CT    0   0.190  6.0705  -11.7397  -46.2495
 X6S  C03  C  CH3   0  -0.657  7.1391  -11.7215  -47.3359
 X6S  C04  C  CH3   0  -0.672  6.5180  -10.8860  -45.0694
 X6S  C06  C  C     0   0.767  5.1808  -13.6090  -44.9442
 X6S  C09  C  CH1   0  -0.052  4.5548  -15.7728  -43.9298
 X6S  C13  C  CH2   0  -0.490  3.1650  -18.7961  -47.3560
 X6S  C16  C  CR16  0  -0.237  2.6876  -22.5545  -47.6447
 X6S  C18  C  CR16  0  -0.246  5.0012  -22.1138  -47.1838
 X6S  C19  C  CR16  0  -0.308  4.7346  -20.7522  -47.1561
 X6S  C23  C  CH2   0  -0.299  1.9981  -20.1411  -42.9321
 X6S  C24  C  CH2   0  -0.451  1.4770  -21.4952  -43.3989
 X6S  C25  C  CH2   0  -0.518  2.5541  -22.4141  -43.9696
 X6S  C26  C  CR6   0   0.031  3.6949  -22.7131  -43.0371
 X6S  C27  C  CR16  0  -0.207  5.0184  -22.5225  -43.4158
 X6S  C28  C  CR16  0  -0.306  6.0391  -22.8633  -42.5425
 X6S  C29  C  CR16  0  -0.077  5.7026  -23.3760  -41.3008
 X6S  C31  C  CR16  0  -0.097  3.4792  -23.2293  -41.7600
 X6S  C32  C  CH2   0  -0.555  4.6359  -15.3889  -42.4394
 X6S  C33  C  CR6   0   0.108  4.1756  -16.4996  -41.5360
 X6S  C34  C  CR66  0   0.079  4.9893  -17.6501  -41.3104
 X6S  C35  C  CR16  0  -0.342  6.2799  -17.7940  -41.8773
 X6S  C36  C  CR16  0  -0.253  7.0397  -18.9064  -41.6329
 X6S  C37  C  CR16  0  -0.238  6.5494  -19.9403  -40.8128
 X6S  C38  C  CR16  0  -0.305  5.3079  -19.8353  -40.2501
 X6S  C39  C  CR66  0   0.109  4.5048  -18.6927  -40.4735
 X6S  C40  C  CR16  0  -0.325  3.2305  -18.5693  -39.8716
 X6S  C41  C  CR16  0  -0.240  2.4708  -17.4565  -40.0909
 X6S  C42  C  CR16  0  -0.333  2.9497  -16.4255  -40.9237
 X6S  N08  N  NH1   0  -0.662  5.3749  -14.9339  -44.7759
 X6S  N22  N  NH1   0  -0.617  2.7900  -19.4398  -43.9229
 X6S  N30  N  N     0  -0.403  4.4451  -23.5532  -40.9104
 X6S  O05  O  O2    0  -0.504  6.0076  -13.1430  -45.8796
 X6S  O07  O  O     0  -0.515  4.3750  -12.9482  -44.3187
 X6S  O21  O  O     0  -0.481  1.0678  -18.8650  -45.2593
 X6S  S11  S  S2    0   0.028  2.9003  -16.4260  -46.0943
 X6S  H1   H  HCH1  0   0.283  4.2896  -18.3293  -45.5825
 X6S  H2   H  HCH2  0   0.295  2.6369  -14.8640  -44.3616
 X6S  H3   H  HCH2  0   0.288  2.5268  -16.4879  -43.7179
 X6S  H4   H  HCR6  0   0.249  1.4150  -20.8342  -47.7826
 X6S  H5   H  HCR6  0   0.255  4.1837  -24.0822  -47.4546
 X6S  H6   H  HCH3  0   0.234  4.4206  -11.9050  -47.6477
 X6S  H7   H  HCH3  0   0.247  3.9533  -11.2253  -46.0802
 X6S  H8   H  HCH3  0   0.234  4.8690  -10.2568  -47.2283
 X6S  H9   H  HCH3  0   0.237  8.0954  -12.0886  -46.9606
 X6S  H10  H  HCH3  0   0.237  6.8453  -12.3331  -48.1905
 X6S  H11  H  HCH3  0   0.230  7.2887  -10.7025  -47.6917
 X6S  H12  H  HCH3  0   0.235  7.4457  -11.2685  -44.6395
 X6S  H13  H  HCH3  0   0.234  6.7124   -9.8704  -45.4163
 X6S  H14  H  HCH3  0   0.246  5.7671  -10.8298  -44.2844
 X6S  H15  H  HCH1  0   0.260  4.9933  -16.7666  -44.0341
 X6S  H16  H  HCH2  0   0.275  3.8790  -18.2748  -47.9981
 X6S  H17  H  HCH2  0   0.265  2.1698  -18.5982  -47.7567
 X6S  H18  H  HCR6  0   0.254  1.8823  -23.2528  -47.8337
 X6S  H19  H  HCR6  0   0.260  6.0112  -22.4672  -47.0178
 X6S  H20  H  HCR6  0   0.253  5.5440  -20.0522  -46.9818
 X6S  H21  H  HCH2  0   0.254  2.6322  -20.2584  -42.0546
 X6S  H22  H  HCH2  0   0.254  1.1615  -19.5116  -42.6243
 X6S  H23  H  HCH2  0   0.237  0.9753  -21.9664  -42.5494
 X6S  H24  H  HCH2  0   0.245  0.7107  -21.3515  -44.1617
 X6S  H25  H  HCH2  0   0.256  2.0831  -23.3544  -44.2704
 X6S  H26  H  HCH2  0   0.262  2.9487  -21.9800  -44.8904
 X6S  H27  H  HCR6  0   0.265  5.2512  -22.1229  -44.3960
 X6S  H28  H  HCR6  0   0.266  7.0768  -22.7283  -42.8156
 X6S  H29  H  HCR6  0   0.259  6.4763  -23.6525  -40.5926
 X6S  H30  H  HCR6  0   0.252  2.4644  -23.3984  -41.4117
 X6S  H31  H  HCH2  0   0.263  5.6670  -15.1075  -42.2120
 X6S  H32  H  HCH2  0   0.271  4.0278  -14.5035  -42.2537
 X6S  H33  H  HCR6  0   0.253  6.6867  -17.0124  -42.5054
 X6S  H34  H  HCR6  0   0.257  8.0255  -18.9926  -42.0710
 X6S  H35  H  HCR6  0   0.253  7.1607  -20.8131  -40.6294
 X6S  H36  H  HCR6  0   0.248  4.9231  -20.6291  -39.6209
 X6S  H37  H  HCR6  0   0.255  2.8691  -19.3701  -39.2375
 X6S  H38  H  HCR6  0   0.256  1.4973  -17.3577  -39.6288
 X6S  H39  H  HCR6  0   0.253  2.3278  -15.5522  -41.0826
 X6S  H40  H  HNH1  0   0.400  6.0084  -15.3978  -45.4059
 X6S  H41  H  HNH1  0   0.381  3.7866  -19.4131  -43.7868

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
 X6S  C17  C16  aromatic  1.388  0.020  1.388
 X6S  C17  C18  aromatic  1.390  0.020  1.390
 X6S  C16  C15  aromatic  1.389  0.020  1.389
 X6S  C18  C19  aromatic  1.388  0.020  1.388
 X6S  C15  C14  aromatic  1.392  0.020  1.392
 X6S  C19  C14  aromatic  1.394  0.020  1.394
 X6S  C14  C13  single    1.504  0.020  1.504
 X6S  C13  C12  single    1.533  0.020  1.533
 X6S  S11  C12  single    1.819  0.020  1.819
 X6S  S11  C10  single    1.808  0.020  1.808
 X6S  C12  C20  single    1.521  0.020  1.521
 X6S  C01  C02  single    1.523  0.020  1.523
 X6S  C04  C02  single    1.524  0.020  1.524
 X6S  C20  O21  double    1.221  0.020  1.221
 X6S  C20  N22  single    1.340  0.020  1.340
 X6S  C02  C03  single    1.524  0.020  1.524
 X6S  C02  O05  single    1.453  0.020  1.453
 X6S  C10  C09  single    1.527  0.020  1.527
 X6S  N08  C09  single    1.447  0.020  1.447
 X6S  N08  C06  single    1.350  0.020  1.350
 X6S  N22  C23  single    1.449  0.020  1.449
 X6S  C09  C32  single    1.541  0.020  1.541
 X6S  C06  O05  single    1.333  0.020  1.333
 X6S  C06  O07  double    1.215  0.020  1.215
 X6S  C24  C23  single    1.524  0.020  1.524
 X6S  C24  C25  single    1.527  0.020  1.527
 X6S  C25  C26  single    1.503  0.020  1.503
 X6S  C32  C33  single    1.504  0.020  1.504
 X6S  C27  C26  aromatic  1.390  0.020  1.390
 X6S  C27  C28  aromatic  1.386  0.020  1.386
 X6S  C35  C36  aromatic  1.369  0.020  1.369
 X6S  C35  C34  aromatic  1.417  0.020  1.417
 X6S  C36  C37  aromatic  1.408  0.020  1.408
 X6S  C26  C31  aromatic  1.394  0.020  1.394
 X6S  C33  C34  aromatic  1.427  0.020  1.427
 X6S  C33  C42  aromatic  1.372  0.020  1.372
 X6S  C34  C39  aromatic  1.422  0.020  1.422
 X6S  C28  C29  aromatic  1.385  0.020  1.385
 X6S  C37  C38  aromatic  1.367  0.020  1.367
 X6S  C42  C41  aromatic  1.409  0.020  1.409
 X6S  C39  C38  aromatic  1.414  0.020  1.414
 X6S  C39  C40  aromatic  1.415  0.020  1.415
 X6S  C31  N30  aromatic  1.327  0.020  1.327
 X6S  C41  C40  aromatic  1.365  0.020  1.365
 X6S  C29  N30  aromatic  1.329  0.020  1.329
 X6S  C12  H1   single    0.970  0.020  1.090
 X6S  C10  H2   single    0.970  0.020  1.090
 X6S  C10  H3   single    0.970  0.020  1.090
 X6S  C15  H4   single    0.930  0.020  1.080
 X6S  C17  H5   single    0.930  0.020  1.080
 X6S  C01  H6   single    0.970  0.020  1.090
 X6S  C01  H7   single    0.970  0.020  1.090
 X6S  C01  H8   single    0.970  0.020  1.090
 X6S  C03  H9   single    0.970  0.020  1.090
 X6S  C03  H10  single    0.970  0.020  1.090
 X6S  C03  H11  single    0.970  0.020  1.090
 X6S  C04  H12  single    0.970  0.020  1.090
 X6S  C04  H13  single    0.970  0.020  1.090
 X6S  C04  H14  single    0.970  0.020  1.090
 X6S  C09  H15  single    0.970  0.020  1.090
 X6S  C13  H16  single    0.970  0.020  1.090
 X6S  C13  H17  single    0.970  0.020  1.090
 X6S  C16  H18  single    0.930  0.020  1.080
 X6S  C18  H19  single    0.930  0.020  1.080
 X6S  C19  H20  single    0.930  0.020  1.080
 X6S  C23  H21  single    0.970  0.020  1.090
 X6S  C23  H22  single    0.970  0.020  1.090
 X6S  C24  H23  single    0.970  0.020  1.090
 X6S  C24  H24  single    0.970  0.020  1.090
 X6S  C25  H25  single    0.970  0.020  1.090
 X6S  C25  H26  single    0.970  0.020  1.090
 X6S  C27  H27  single    0.930  0.020  1.080
 X6S  C28  H28  single    0.930  0.020  1.080
 X6S  C29  H29  single    0.930  0.020  1.080
 X6S  C31  H30  single    0.930  0.020  1.080
 X6S  C32  H31  single    0.970  0.020  1.090
 X6S  C32  H32  single    0.970  0.020  1.090
 X6S  C35  H33  single    0.930  0.020  1.080
 X6S  C36  H34  single    0.930  0.020  1.080
 X6S  C37  H35  single    0.930  0.020  1.080
 X6S  C38  H36  single    0.930  0.020  1.080
 X6S  C40  H37  single    0.930  0.020  1.080
 X6S  C41  H38  single    0.930  0.020  1.080
 X6S  C42  H39  single    0.930  0.020  1.080
 X6S  N08  H40  single    0.860  0.020  1.020
 X6S  N22  H41  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
 X6S  H1   C12  S11  109.19  3.000
 X6S  H1   C12  C13  108.79  3.000
 X6S  S11  C12  C13  106.88  3.000
 X6S  H1   C12  C20  111.21  3.000
 X6S  S11  C12  C20  110.19  3.000
 X6S  C13  C12  C20  110.48  3.000
 X6S  H3   C10  H2   106.69  3.000
 X6S  H3   C10  S11  109.70  3.000
 X6S  H2   C10  S11  105.48  3.000
 X6S  H3   C10  C09  110.10  3.000
 X6S  H2   C10  C09  110.54  3.000
 X6S  S11  C10  C09  114.00  3.000
 X6S  C19  C14  C13  120.44  3.000
 X6S  C13  C14  C15  120.90  3.000
 X6S  C19  C14  C15  118.66  3.000
 X6S  H4   C15  C16  119.75  3.000
 X6S  H4   C15  C14  119.50  3.000
 X6S  C16  C15  C14  120.74  3.000
 X6S  H5   C17  C18  120.21  3.000
 X6S  H5   C17  C16  120.22  3.000
 X6S  C18  C17  C16  119.56  3.000
 X6S  O21  C20  N22  123.27  3.000
 X6S  N22  C20  C12  115.29  3.000
 X6S  O21  C20  C12  121.44  3.000
 X6S  H8   C01  H7   107.74  3.000
 X6S  H8   C01  H6   107.39  3.000
 X6S  H7   C01  H6   108.78  3.000
 X6S  H8   C01  C02  109.14  3.000
 X6S  H7   C01  C02  112.60  3.000
 X6S  H6   C01  C02  111.00  3.000
 X6S  O05  C02  C04  110.90  3.000
 X6S  O05  C02  C03  102.91  3.000
 X6S  C04  C02  C03  109.84  3.000
 X6S  O05  C02  C01  111.16  3.000
 X6S  C03  C02  C01  109.71  3.000
 X6S  C04  C02  C01  111.94  3.000
 X6S  H11  C03  H10  107.78  3.000
 X6S  H11  C03  H9   107.86  3.000
 X6S  H10  C03  H9   108.48  3.000
 X6S  H11  C03  C02  109.89  3.000
 X6S  H10  C03  C02  111.27  3.000
 X6S  H9   C03  C02  111.43  3.000
 X6S  H14  C04  H13  107.72  3.000
 X6S  H14  C04  H12  108.69  3.000
 X6S  H13  C04  H12  107.47  3.000
 X6S  H14  C04  C02  112.65  3.000
 X6S  H13  C04  C02  109.13  3.000
 X6S  H12  C04  C02  110.99  3.000
 X6S  O07  C06  O05  125.63  3.000
 X6S  O07  C06  N08  124.40  3.000
 X6S  O05  C06  N08  109.97  3.000
 X6S  H15  C09  N08  104.15  3.000
 X6S  H15  C09  C32  107.35  3.000
 X6S  N08  C09  C32  113.04  3.000
 X6S  H15  C09  C10  107.90  3.000
 X6S  C32  C09  C10  110.82  3.000
 X6S  N08  C09  C10  113.08  3.000
 X6S  H17  C13  H16  107.08  3.000
 X6S  H17  C13  C14  110.03  3.000
 X6S  H16  C13  C14  109.89  3.000
 X6S  H17  C13  C12  109.10  3.000
 X6S  H16  C13  C12  108.22  3.000
 X6S  C14  C13  C12  112.36  3.000
 X6S  H18  C16  C17  120.12  3.000
 X6S  H18  C16  C15  119.73  3.000
 X6S  C17  C16  C15  120.15  3.000
 X6S  H19  C18  C19  119.75  3.000
 X6S  H19  C18  C17  120.12  3.000
 X6S  C19  C18  C17  120.13  3.000
 X6S  H20  C19  C18  119.56  3.000
 X6S  H20  C19  C14  119.68  3.000
 X6S  C18  C19  C14  120.75  3.000
 X6S  H22  C23  H21  106.33  3.000
 X6S  H22  C23  N22  109.42  3.000
 X6S  H21  C23  N22  106.55  3.000
 X6S  H22  C23  C24  109.68  3.000
 X6S  H21  C23  C24  110.50  3.000
 X6S  N22  C23  C24  114.04  3.000
 X6S  H24  C24  H23  106.13  3.000
 X6S  H24  C24  C25  108.28  3.000
 X6S  H23  C24  C25  110.78  3.000
 X6S  H24  C24  C23  109.71  3.000
 X6S  H23  C24  C23  107.57  3.000
 X6S  C25  C24  C23  114.08  3.000
 X6S  H26  C25  H25  105.39  3.000
 X6S  H26  C25  C26  109.15  3.000
 X6S  H25  C25  C26  109.05  3.000
 X6S  H26  C25  C24  109.33  3.000
 X6S  H25  C25  C24  108.45  3.000
 X6S  C26  C25  C24  115.04  3.000
 X6S  C31  C26  C27  116.59  3.000
 X6S  C31  C26  C25  121.62  3.000
 X6S  C27  C26  C25  121.76  3.000
 X6S  H27  C27  C28  120.16  3.000
 X6S  H27  C27  C26  120.10  3.000
 X6S  C28  C27  C26  119.74  3.000
 X6S  H28  C28  C29  120.38  3.000
 X6S  H28  C28  C27  121.12  3.000
 X6S  C29  C28  C27  118.50  3.000
 X6S  H29  C29  N30  116.70  3.000
 X6S  H29  C29  C28  120.42  3.000
 X6S  N30  C29  C28  122.88  3.000
 X6S  H30  C31  N30  115.91  3.000
 X6S  H30  C31  C26  119.73  3.000
 X6S  N30  C31  C26  124.36  3.000
 X6S  H32  C32  H31  106.37  3.000
 X6S  H32  C32  C33  109.07  3.000
 X6S  H31  C32  C33  110.73  3.000
 X6S  H32  C32  C09  109.74  3.000
 X6S  H31  C32  C09  108.37  3.000
 X6S  C33  C32  C09  112.38  3.000
 X6S  C42  C33  C34  118.84  3.000
 X6S  C42  C33  C32  120.10  3.000
 X6S  C34  C33  C32  121.06  3.000
 X6S  C39  C34  C35  118.12  3.000
 X6S  C39  C34  C33  119.33  3.000
 X6S  C35  C34  C33  122.54  3.000
 X6S  H33  C35  C36  118.80  3.000
 X6S  H33  C35  C34  120.09  3.000
 X6S  C36  C35  C34  121.11  3.000
 X6S  H34  C36  C37  119.64  3.000
 X6S  H34  C36  C35  119.87  3.000
 X6S  C37  C36  C35  120.49  3.000
 X6S  H35  C37  C38  120.37  3.000
 X6S  H35  C37  C36  119.65  3.000
 X6S  C38  C37  C36  119.98  3.000
 X6S  H36  C38  C39  118.81  3.000
 X6S  H36  C38  C37  120.35  3.000
 X6S  C39  C38  C37  120.84  3.000
 X6S  C40  C39  C38  120.98  3.000
 X6S  C40  C39  C34  119.56  3.000
 X6S  C38  C39  C34  119.46  3.000
 X6S  H37  C40  C41  120.72  3.000
 X6S  H37  C40  C39  119.01  3.000
 X6S  C41  C40  C39  120.27  3.000
 X6S  H38  C41  C42  119.43  3.000
 X6S  H38  C41  C40  120.43  3.000
 X6S  C42  C41  C40  120.15  3.000
 X6S  H39  C42  C41  118.76  3.000
 X6S  H39  C42  C33  119.39  3.000
 X6S  C41  C42  C33  121.85  3.000
 X6S  H40  N08  C09  117.10  3.000
 X6S  H40  N08  C06  117.70  3.000
 X6S  C09  N08  C06  124.11  3.000
 X6S  H41  N22  C23  117.49  3.000
 X6S  H41  N22  C20  119.18  3.000
 X6S  C23  N22  C20  123.30  3.000
 X6S  C31  N30  C29  117.93  3.000
 X6S  C06  O05  C02  122.92  3.000
 X6S  C10  S11  C12  102.23  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
 X6S  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 X6S  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 X6S  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 X6S  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 X6S  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 X6S  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 X6S  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 X6S  CONST_08  C29  N30  C31  C26     0.00   0.0  0
 X6S  CONST_09  N30  C31  C26  C27     0.00   0.0  0
 X6S  CONST_10  N30  C29  C28  C27     0.00   0.0  0
 X6S  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 X6S  CONST_12  C31  N30  C29  C28     0.00   0.0  0
 X6S  CONST_13  C36  C35  C34  C33   180.00   0.0  0
 X6S  CONST_14  C38  C39  C34  C33   180.00   0.0  0
 X6S  CONST_15  C40  C39  C34  C33     0.00   0.0  0
 X6S  CONST_16  C40  C41  C42  C33     0.00   0.0  0
 X6S  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 X6S  CONST_18  C41  C42  C33  C34     0.00   0.0  0
 X6S  CONST_19  C37  C38  C39  C34     0.00   0.0  0
 X6S  CONST_20  C41  C40  C39  C34     0.00   0.0  0
 X6S  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 X6S  CONST_22  C42  C33  C34  C35   180.00   0.0  0
 X6S  CONST_23  C38  C39  C34  C35     0.00   0.0  0
 X6S  CONST_24  C40  C39  C34  C35   180.00   0.0  0
 X6S  CONST_25  C39  C34  C35  C36     0.00   0.0  0
 X6S  CONST_26  C39  C38  C37  C36     0.00   0.0  0
 X6S  CONST_27  C40  C39  C38  C37   180.00   0.0  0
 X6S  CONST_28  C41  C40  C39  C38   180.00   0.0  0
 X6S  CONST_29  C42  C33  C34  C39     0.00   0.0  0
 X6S  CONST_30  C42  C41  C40  C39     0.00   0.0  0
 X6S  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 X6S  CONST_32  C18  C19  C14  C13   180.00   0.0  0
 X6S  CONST_33  C28  C27  C26  C25   180.00   0.0  0
 X6S  CONST_34  N30  C31  C26  C25   180.00   0.0  0
 X6S  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 X6S  CONST_36  C39  C34  C33  C32   180.00   0.0  0
 X6S  CONST_37  C41  C42  C33  C32   180.00   0.0  0
 X6S  CONST_38  H18  C16  C15  C14   180.00   0.0  0
 X6S  CONST_39  H19  C18  C19  C14   180.00   0.0  0
 X6S  CONST_40  H5   C17  C16  C15   180.00   0.0  0
 X6S  CONST_41  H20  C19  C14  C15   180.00   0.0  0
 X6S  CONST_42  H4   C15  C16  C17   180.00   0.0  0
 X6S  CONST_43  H28  C28  C27  C26   180.00   0.0  0
 X6S  CONST_44  H30  C31  C26  C27   180.00   0.0  0
 X6S  CONST_45  H29  C29  C28  C27   180.00   0.0  0
 X6S  CONST_46  H27  C27  C28  C29   180.00   0.0  0
 X6S  CONST_47  H33  C35  C34  C33     0.00   0.0  0
 X6S  CONST_48  H38  C41  C42  C33   180.00   0.0  0
 X6S  CONST_49  H34  C36  C35  C34   180.00   0.0  0
 X6S  CONST_50  H39  C42  C33  C34   180.00   0.0  0
 X6S  CONST_51  H36  C38  C39  C34   180.00   0.0  0
 X6S  CONST_52  H37  C40  C39  C34   180.00   0.0  0
 X6S  CONST_53  H35  C37  C36  C35   180.00   0.0  0
 X6S  CONST_54  C23  N22  C20  C12   180.00   0.0  0
 X6S  CONST_55  O21  C20  N22  C23     0.00   0.0  0
 X6S  CONST_56  H41  N22  C20  C12     0.00   0.0  0
 X6S  Var_01    C15  C14  C13  C12   109.44  30.0  2
 X6S  Var_02    C34  C33  C32  C09    74.30  30.0  2
 X6S  Var_03    C27  C26  C25  C24  -127.46  30.0  2
 X6S  Var_04    C26  C25  C24  C23    57.42  30.0  3
 X6S  Var_05    C09  C10  S11  C12    73.58  30.0  3
 X6S  Var_06    C24  C23  N22  C20    72.59  30.0  3
 X6S  Var_07    N08  C06  O05  C02  -177.65  30.0  1
 X6S  Var_08    O05  C06  N08  C09  -173.83  30.0  2
 X6S  Var_09    N22  C23  C24  C25    51.77  30.0  3
 X6S  Var_10    H12  C04  C02  C01   177.37  30.0  3
 X6S  Var_11    H9   C03  C02  C01  -178.20  30.0  3
 X6S  Var_12    H6   C01  C02  C03    59.72  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
 X6S  chir_01  C12  C13  S11  C20  negativ
 X6S  chir_02  C09  N08  C32  C10  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
 X6S  plan-1  C14  0.020
 X6S  plan-1  C15  0.020
 X6S  plan-1  C17  0.020
 X6S  plan-1  C13  0.020
 X6S  plan-1  C16  0.020
 X6S  plan-1  C18  0.020
 X6S  plan-1  C19  0.020
 X6S  plan-1  H4   0.020
 X6S  plan-1  H5   0.020
 X6S  plan-1  H18  0.020
 X6S  plan-1  H19  0.020
 X6S  plan-1  H20  0.020
 X6S  plan-2  C25  0.020
 X6S  plan-2  C26  0.020
 X6S  plan-2  C27  0.020
 X6S  plan-2  C28  0.020
 X6S  plan-2  C29  0.020
 X6S  plan-2  C31  0.020
 X6S  plan-2  N30  0.020
 X6S  plan-2  H27  0.020
 X6S  plan-2  H28  0.020
 X6S  plan-2  H29  0.020
 X6S  plan-2  H30  0.020
 X6S  plan-3  C32  0.020
 X6S  plan-3  C33  0.020
 X6S  plan-3  C34  0.020
 X6S  plan-3  C35  0.020
 X6S  plan-3  C36  0.020
 X6S  plan-3  C37  0.020
 X6S  plan-3  C38  0.020
 X6S  plan-3  C39  0.020
 X6S  plan-3  C40  0.020
 X6S  plan-3  C41  0.020
 X6S  plan-3  C42  0.020
 X6S  plan-3  H33  0.020
 X6S  plan-3  H34  0.020
 X6S  plan-3  H35  0.020
 X6S  plan-3  H36  0.020
 X6S  plan-3  H37  0.020
 X6S  plan-3  H38  0.020
 X6S  plan-3  H39  0.020
 X6S  plan-4  C12  0.020
 X6S  plan-4  C20  0.020
 X6S  plan-4  C23  0.020
 X6S  plan-4  N22  0.020
 X6S  plan-4  O21  0.020
 X6S  plan-4  H41  0.020
 X6S  plan-5  C06  0.020
 X6S  plan-5  N08  0.020
 X6S  plan-5  O05  0.020
 X6S  plan-5  O07  0.020

