# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 18:34:28 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-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
 X6J  X6J  'tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-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_X6J
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
 X6J  C10  C  CH2   0  -0.541  -23.0461  -15.4201   -9.4719
 X6J  C01  C  CH3   0  -0.658  -24.2102  -10.9872   -9.2240
 X6J  C02  C  CT    0   0.197  -24.9849  -11.5927  -10.3885
 X6J  C03  C  CH3   0  -0.674  -26.3909  -11.9640   -9.9333
 X6J  C04  C  CH3   0  -0.670  -25.0034  -10.6141  -11.5559
 X6J  C06  C  C     0   0.746  -24.5662  -13.6327  -11.6683
 X6J  C09  C  CH1   0  -0.084  -22.5870  -14.9375  -10.8497
 X6J  C12  C  CH1   0  -0.485  -24.1917  -17.4093   -7.8935
 X6J  C13  C  CH2   0  -0.502  -25.1618  -18.6017   -7.8226
 X6J  C14  C  CR6   0   0.131  -25.2465  -19.1881   -6.4409
 X6J  C15  C  CR16  0  -0.297  -24.5533  -20.3508   -6.1198
 X6J  C16  C  CR16  0  -0.243  -24.6126  -20.8830   -4.8384
 X6J  C17  C  CR16  0  -0.270  -25.3694  -20.2546   -3.8590
 X6J  C18  C  CR16  0  -0.240  -26.0666  -19.0933   -4.1700
 X6J  C19  C  CR16  0  -0.306  -26.0031  -18.5653   -5.4513
 X6J  C20  C  C     0   0.564  -22.8280  -17.7834   -7.3215
 X6J  C23  C  CH2   0  -0.271  -20.7372  -19.0020   -7.7273
 X6J  C24  C  CH2   0  -0.472  -20.3062  -20.1695   -8.5981
 X6J  C25  C  CH2   0  -0.515  -21.2071  -21.3995   -8.4775
 X6J  C26  C  CR6   0   0.049  -20.7465  -22.4976   -9.3891
 X6J  C27  C  CR16  0  -0.178  -20.9704  -22.4458  -10.7613
 X6J  C28  C  CR16  0  -0.318  -20.4823  -23.4574  -11.5711
 X6J  C29  C  CR16  0  -0.077  -19.7792  -24.4973  -10.9796
 X6J  C31  C  CR16  0  -0.112  -20.0314  -23.5899   -8.9092
 X6J  C32  C  CH2   0  -0.526  -21.6780  -15.9378  -11.5663
 X6J  C33  C  CR6   0   0.090  -20.3780  -16.2786  -10.8822
 X6J  C34  C  CR16  0  -0.344  -19.7892  -15.4280   -9.9799
 X6J  C35  C  CR16  0  -0.243  -18.5575  -15.7285   -9.3649
 X6J  C36  C  CR16  0  -0.328  -17.9018  -16.8865   -9.6652
 X6J  C37  C  CR66  0   0.116  -18.4535  -17.7903  -10.6020
 X6J  C38  C  CR16  0  -0.307  -17.7774  -18.9878  -10.9332
 X6J  C39  C  CR16  0  -0.251  -18.3017  -19.8653  -11.8405
 X6J  C40  C  CR16  0  -0.248  -19.5314  -19.5746  -12.4606
 X6J  C41  C  CR16  0  -0.338  -20.2091  -18.4233  -12.1594
 X6J  C42  C  CR66  0   0.088  -19.7000  -17.4924  -11.2187
 X6J  N08  N  NH1   0  -0.671  -23.7050  -14.6732  -11.7361
 X6J  N22  N  NH1   0  -0.614  -22.0489  -18.5293   -8.1147
 X6J  N30  N  N     0  -0.402  -19.5572  -24.5675   -9.6730
 X6J  O05  O  O2    0  -0.492  -24.2134  -12.7792  -10.7137
 X6J  O07  O  O     0  -0.521  -25.5226  -13.5161  -12.4089
 X6J  O21  O  O     0  -0.482  -22.5213  -17.4563   -6.1852
 X6J  S11  S  S2    0  -0.016  -24.1338  -16.8689   -9.6265
 X6J  H1   H  HCH2  0   0.281  -22.1758  -15.6869   -8.8724
 X6J  H2   H  HCH2  0   0.289  -23.5802  -14.6271   -8.9494
 X6J  H3   H  HCH3  0   0.238  -24.1650  -11.6727   -8.3762
 X6J  H4   H  HCH3  0   0.238  -23.1905  -10.7320   -9.5161
 X6J  H5   H  HCH3  0   0.231  -24.7032  -10.0736   -8.8928
 X6J  H6   H  HCH3  0   0.235  -26.3591  -12.7054   -9.1333
 X6J  H7   H  HCH3  0   0.235  -26.8841  -11.0752   -9.5381
 X6J  H8   H  HCH3  0   0.246  -27.0033  -12.3504  -10.7444
 X6J  H9   H  HCH3  0   0.235  -23.9904  -10.3898  -11.8940
 X6J  H10  H  HCH3  0   0.246  -25.5803  -10.9827  -12.4010
 X6J  H11  H  HCH3  0   0.234  -25.4550   -9.6773  -11.2270
 X6J  H12  H  HCH1  0   0.279  -22.0412  -14.0040  -10.6971
 X6J  H13  H  HCH1  0   0.304  -24.5825  -16.5915   -7.2840
 X6J  H14  H  HCH2  0   0.278  -26.1463  -18.2552   -8.1440
 X6J  H15  H  HCH2  0   0.261  -24.8511  -19.3723   -8.5323
 X6J  H16  H  HCR6  0   0.247  -23.9614  -20.8469   -6.8802
 X6J  H17  H  HCR6  0   0.254  -24.0713  -21.7913   -4.6067
 X6J  H18  H  HCR6  0   0.254  -25.4196  -20.6682   -2.8601
 X6J  H19  H  HCR6  0   0.254  -26.6647  -18.6006   -3.4142
 X6J  H20  H  HCR6  0   0.248  -26.5497  -17.6589   -5.6856
 X6J  H21  H  HCH2  0   0.250  -20.0001  -18.1969   -7.8115
 X6J  H22  H  HCH2  0   0.241  -20.7681  -19.3051   -6.6796
 X6J  H23  H  HCH2  0   0.249  -19.2826  -20.4354   -8.3260
 X6J  H24  H  HCH2  0   0.250  -20.2610  -19.8505   -9.6429
 X6J  H25  H  HCH2  0   0.247  -22.2377  -21.1310   -8.7254
 X6J  H26  H  HCH2  0   0.244  -21.2135  -21.7524   -7.4426
 X6J  H27  H  HCR6  0   0.258  -21.5202  -21.6184  -11.1942
 X6J  H28  H  HCR6  0   0.267  -20.6416  -23.4448  -12.6409
 X6J  H29  H  HCR6  0   0.260  -19.3824  -25.3047  -11.5850
 X6J  H30  H  HCR6  0   0.252  -19.8366  -23.6743   -7.8438
 X6J  H31  H  HCH2  0   0.284  -21.4553  -15.5368  -12.5608
 X6J  H32  H  HCH2  0   0.246  -22.2547  -16.8500  -11.7353
 X6J  H33  H  HCR6  0   0.258  -20.2644  -14.4911   -9.7187
 X6J  H34  H  HCR6  0   0.258  -18.1368  -15.0292   -8.6543
 X6J  H35  H  HCR6  0   0.254  -16.9532  -17.1245   -9.1991
 X6J  H36  H  HCR6  0   0.254  -16.8309  -19.2003  -10.4505
 X6J  H37  H  HCR6  0   0.255  -17.7800  -20.7820  -12.0822
 X6J  H38  H  HCR6  0   0.258  -19.9471  -20.2676  -13.1807
 X6J  H39  H  HCR6  0   0.250  -21.1477  -18.2330  -12.6606
 X6J  H40  H  HNH1  0   0.403  -23.9334  -15.3711  -12.4271
 X6J  H41  H  HNH1  0   0.385  -22.3122  -18.6098   -9.0868

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
 X6J  C40  C39  aromatic  1.407  0.020  1.407
 X6J  C40  C41  aromatic  1.370  0.020  1.370
 X6J  C39  C38  aromatic  1.367  0.020  1.367
 X6J  C41  C42  aromatic  1.418  0.020  1.418
 X6J  C04  C02  single    1.523  0.020  1.523
 X6J  C38  C37  aromatic  1.414  0.020  1.414
 X6J  O07  C06  double    1.215  0.020  1.215
 X6J  C42  C37  aromatic  1.422  0.020  1.422
 X6J  C42  C33  aromatic  1.430  0.020  1.430
 X6J  N08  C06  single    1.352  0.020  1.352
 X6J  N08  C09  single    1.451  0.020  1.451
 X6J  C03  C02  single    1.524  0.020  1.524
 X6J  C29  C28  aromatic  1.388  0.020  1.388
 X6J  C29  N30  aromatic  1.327  0.020  1.327
 X6J  C28  C27  aromatic  1.385  0.020  1.385
 X6J  C06  O05  single    1.328  0.020  1.328
 X6J  C32  C33  single    1.508  0.020  1.508
 X6J  C32  C09  single    1.530  0.020  1.530
 X6J  C37  C36  aromatic  1.414  0.020  1.414
 X6J  C02  O05  single    1.452  0.020  1.452
 X6J  C02  C01  single    1.524  0.020  1.524
 X6J  C33  C34  aromatic  1.373  0.020  1.373
 X6J  C09  C10  single    1.530  0.020  1.530
 X6J  N30  C31  aromatic  1.328  0.020  1.328
 X6J  C27  C26  aromatic  1.391  0.020  1.391
 X6J  C36  C35  aromatic  1.364  0.020  1.364
 X6J  C34  C35  aromatic  1.409  0.020  1.409
 X6J  S11  C10  single    1.818  0.020  1.818
 X6J  S11  C12  single    1.816  0.020  1.816
 X6J  C31  C26  aromatic  1.391  0.020  1.391
 X6J  C26  C25  single    1.500  0.020  1.500
 X6J  C13  C12  single    1.539  0.020  1.539
 X6J  C13  C14  single    1.503  0.020  1.503
 X6J  C12  C20  single    1.525  0.020  1.525
 X6J  C25  C24  single    1.529  0.020  1.529
 X6J  N22  C20  single    1.339  0.020  1.339
 X6J  N22  C23  single    1.447  0.020  1.447
 X6J  C20  O21  double    1.222  0.020  1.222
 X6J  C24  C23  single    1.519  0.020  1.519
 X6J  C14  C15  aromatic  1.391  0.020  1.391
 X6J  C14  C19  aromatic  1.393  0.020  1.393
 X6J  C15  C16  aromatic  1.389  0.020  1.389
 X6J  C19  C18  aromatic  1.387  0.020  1.387
 X6J  C16  C17  aromatic  1.388  0.020  1.388
 X6J  C18  C17  aromatic  1.390  0.020  1.390
 X6J  C10  H1   single    0.970  0.020  1.090
 X6J  C10  H2   single    0.970  0.020  1.090
 X6J  C01  H3   single    0.970  0.020  1.090
 X6J  C01  H4   single    0.970  0.020  1.090
 X6J  C01  H5   single    0.970  0.020  1.090
 X6J  C03  H6   single    0.970  0.020  1.090
 X6J  C03  H7   single    0.970  0.020  1.090
 X6J  C03  H8   single    0.970  0.020  1.090
 X6J  C04  H9   single    0.970  0.020  1.090
 X6J  C04  H10  single    0.970  0.020  1.090
 X6J  C04  H11  single    0.970  0.020  1.090
 X6J  C09  H12  single    0.970  0.020  1.090
 X6J  C12  H13  single    0.970  0.020  1.090
 X6J  C13  H14  single    0.970  0.020  1.090
 X6J  C13  H15  single    0.970  0.020  1.090
 X6J  C15  H16  single    0.930  0.020  1.080
 X6J  C16  H17  single    0.930  0.020  1.080
 X6J  C17  H18  single    0.930  0.020  1.080
 X6J  C18  H19  single    0.930  0.020  1.080
 X6J  C19  H20  single    0.930  0.020  1.080
 X6J  C23  H21  single    0.970  0.020  1.090
 X6J  C23  H22  single    0.970  0.020  1.090
 X6J  C24  H23  single    0.970  0.020  1.090
 X6J  C24  H24  single    0.970  0.020  1.090
 X6J  C25  H25  single    0.970  0.020  1.090
 X6J  C25  H26  single    0.970  0.020  1.090
 X6J  C27  H27  single    0.930  0.020  1.080
 X6J  C28  H28  single    0.930  0.020  1.080
 X6J  C29  H29  single    0.930  0.020  1.080
 X6J  C31  H30  single    0.930  0.020  1.080
 X6J  C32  H31  single    0.970  0.020  1.090
 X6J  C32  H32  single    0.970  0.020  1.090
 X6J  C34  H33  single    0.930  0.020  1.080
 X6J  C35  H34  single    0.930  0.020  1.080
 X6J  C36  H35  single    0.930  0.020  1.080
 X6J  C38  H36  single    0.930  0.020  1.080
 X6J  C39  H37  single    0.930  0.020  1.080
 X6J  C40  H38  single    0.930  0.020  1.080
 X6J  C41  H39  single    0.930  0.020  1.080
 X6J  N08  H40  single    0.860  0.020  1.020
 X6J  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
 X6J  H2   C10  H1   107.81  3.000
 X6J  H2   C10  S11  109.12  3.000
 X6J  H1   C10  S11  109.23  3.000
 X6J  H2   C10  C09  110.44  3.000
 X6J  H1   C10  C09  109.44  3.000
 X6J  S11  C10  C09  110.74  3.000
 X6J  H5   C01  H4   107.95  3.000
 X6J  H5   C01  H3   108.02  3.000
 X6J  H4   C01  H3   108.43  3.000
 X6J  H5   C01  C02  109.59  3.000
 X6J  H4   C01  C02  111.32  3.000
 X6J  H3   C01  C02  111.41  3.000
 X6J  O05  C02  C04  111.08  3.000
 X6J  O05  C02  C03  110.98  3.000
 X6J  C04  C02  C03  111.98  3.000
 X6J  O05  C02  C01  103.04  3.000
 X6J  C03  C02  C01  109.73  3.000
 X6J  C04  C02  C01  109.66  3.000
 X6J  H8   C03  H7   107.77  3.000
 X6J  H8   C03  H6   108.77  3.000
 X6J  H7   C03  H6   107.53  3.000
 X6J  H8   C03  C02  112.55  3.000
 X6J  H7   C03  C02  109.09  3.000
 X6J  H6   C03  C02  110.96  3.000
 X6J  H11  C04  H10  107.80  3.000
 X6J  H11  C04  H9   107.53  3.000
 X6J  H10  C04  H9   108.75  3.000
 X6J  H11  C04  C02  109.01  3.000
 X6J  H10  C04  C02  112.59  3.000
 X6J  H9   C04  C02  110.99  3.000
 X6J  O07  C06  O05  125.83  3.000
 X6J  O05  C06  N08  111.18  3.000
 X6J  O07  C06  N08  122.99  3.000
 X6J  H12  C09  N08  108.34  3.000
 X6J  H12  C09  C32  109.11  3.000
 X6J  N08  C09  C32  106.91  3.000
 X6J  H12  C09  C10  107.08  3.000
 X6J  C32  C09  C10  113.19  3.000
 X6J  N08  C09  C10  112.10  3.000
 X6J  H13  C12  S11  108.73  3.000
 X6J  H13  C12  C20  107.11  3.000
 X6J  S11  C12  C20  113.72  3.000
 X6J  H13  C12  C13  109.20  3.000
 X6J  C20  C12  C13  110.88  3.000
 X6J  S11  C12  C13  107.13  3.000
 X6J  H15  C13  H14  106.80  3.000
 X6J  H15  C13  C14  109.74  3.000
 X6J  H14  C13  C14  110.08  3.000
 X6J  H15  C13  C12  109.71  3.000
 X6J  H14  C13  C12  108.00  3.000
 X6J  C14  C13  C12  112.34  3.000
 X6J  C19  C14  C15  118.71  3.000
 X6J  C19  C14  C13  120.61  3.000
 X6J  C15  C14  C13  120.67  3.000
 X6J  H16  C15  C16  119.69  3.000
 X6J  H16  C15  C14  119.52  3.000
 X6J  C16  C15  C14  120.79  3.000
 X6J  H17  C16  C17  120.10  3.000
 X6J  H17  C16  C15  119.85  3.000
 X6J  C17  C16  C15  120.05  3.000
 X6J  H18  C17  C18  120.17  3.000
 X6J  H18  C17  C16  120.23  3.000
 X6J  C18  C17  C16  119.60  3.000
 X6J  H19  C18  C19  119.80  3.000
 X6J  H19  C18  C17  120.09  3.000
 X6J  C19  C18  C17  120.12  3.000
 X6J  H20  C19  C18  119.65  3.000
 X6J  H20  C19  C14  119.62  3.000
 X6J  C18  C19  C14  120.73  3.000
 X6J  O21  C20  N22  123.65  3.000
 X6J  O21  C20  C12  120.51  3.000
 X6J  N22  C20  C12  115.76  3.000
 X6J  H22  C23  H21  107.29  3.000
 X6J  H22  C23  N22  108.79  3.000
 X6J  H21  C23  N22  110.46  3.000
 X6J  H22  C23  C24  110.18  3.000
 X6J  H21  C23  C24  109.28  3.000
 X6J  N22  C23  C24  110.78  3.000
 X6J  H24  C24  H23  105.69  3.000
 X6J  H24  C24  C25  109.53  3.000
 X6J  H23  C24  C25  109.68  3.000
 X6J  H24  C24  C23  109.59  3.000
 X6J  H23  C24  C23  108.07  3.000
 X6J  C25  C24  C23  113.94  3.000
 X6J  H26  C25  H25  106.76  3.000
 X6J  H26  C25  C26  109.93  3.000
 X6J  H25  C25  C26  109.35  3.000
 X6J  H26  C25  C24  109.73  3.000
 X6J  H25  C25  C24  109.87  3.000
 X6J  C26  C25  C24  111.10  3.000
 X6J  C31  C26  C27  116.89  3.000
 X6J  C31  C26  C25  121.54  3.000
 X6J  C27  C26  C25  121.53  3.000
 X6J  H27  C27  C28  120.20  3.000
 X6J  H27  C27  C26  120.27  3.000
 X6J  C28  C27  C26  119.53  3.000
 X6J  H28  C28  C29  120.33  3.000
 X6J  H28  C28  C27  121.20  3.000
 X6J  C29  C28  C27  118.47  3.000
 X6J  H29  C29  N30  116.68  3.000
 X6J  H29  C29  C28  120.36  3.000
 X6J  N30  C29  C28  122.96  3.000
 X6J  H30  C31  N30  116.28  3.000
 X6J  H30  C31  C26  119.45  3.000
 X6J  N30  C31  C26  124.27  3.000
 X6J  H32  C32  H31  105.82  3.000
 X6J  H32  C32  C33  109.67  3.000
 X6J  H31  C32  C33  108.63  3.000
 X6J  H32  C32  C09  107.75  3.000
 X6J  H31  C32  C09  107.86  3.000
 X6J  C33  C32  C09  116.59  3.000
 X6J  C42  C33  C34  118.50  3.000
 X6J  C34  C33  C32  121.86  3.000
 X6J  C42  C33  C32  119.58  3.000
 X6J  H33  C34  C35  117.58  3.000
 X6J  H33  C34  C33  120.44  3.000
 X6J  C35  C34  C33  121.98  3.000
 X6J  H34  C35  C36  120.41  3.000
 X6J  H34  C35  C34  119.25  3.000
 X6J  C36  C35  C34  120.34  3.000
 X6J  H35  C36  C37  119.10  3.000
 X6J  H35  C36  C35  120.84  3.000
 X6J  C37  C36  C35  120.06  3.000
 X6J  C42  C37  C38  119.65  3.000
 X6J  C42  C37  C36  119.70  3.000
 X6J  C38  C37  C36  120.65  3.000
 X6J  H36  C38  C39  120.32  3.000
 X6J  H36  C38  C37  118.64  3.000
 X6J  C39  C38  C37  121.04  3.000
 X6J  H37  C39  C40  119.86  3.000
 X6J  H37  C39  C38  120.47  3.000
 X6J  C40  C39  C38  119.67  3.000
 X6J  H38  C40  C41  119.64  3.000
 X6J  H38  C40  C39  119.76  3.000
 X6J  C41  C40  C39  120.60  3.000
 X6J  H39  C41  C42  120.25  3.000
 X6J  H39  C41  C40  118.40  3.000
 X6J  C42  C41  C40  121.34  3.000
 X6J  C41  C42  C37  117.70  3.000
 X6J  C37  C42  C33  119.41  3.000
 X6J  C41  C42  C33  122.88  3.000
 X6J  H40  N08  C09  117.84  3.000
 X6J  H40  N08  C06  115.00  3.000
 X6J  C09  N08  C06  126.88  3.000
 X6J  H41  N22  C23  117.89  3.000
 X6J  H41  N22  C20  117.57  3.000
 X6J  C23  N22  C20  123.42  3.000
 X6J  C31  N30  C29  117.87  3.000
 X6J  C06  O05  C02  123.01  3.000
 X6J  C12  S11  C10  100.08  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
 X6J  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 X6J  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 X6J  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 X6J  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 X6J  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 X6J  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 X6J  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 X6J  CONST_08  C29  N30  C31  C26     0.00   0.0  0
 X6J  CONST_09  N30  C29  C28  C27     0.00   0.0  0
 X6J  CONST_10  N30  C31  C26  C27     0.00   0.0  0
 X6J  CONST_11  C31  N30  C29  C28     0.00   0.0  0
 X6J  CONST_12  C31  C26  C27  C28     0.00   0.0  0
 X6J  CONST_13  C40  C41  C42  C33   180.00   0.0  0
 X6J  CONST_14  C38  C37  C42  C33   180.00   0.0  0
 X6J  CONST_15  C36  C37  C42  C33     0.00   0.0  0
 X6J  CONST_16  C36  C35  C34  C33     0.00   0.0  0
 X6J  CONST_17  C41  C42  C33  C34   180.00   0.0  0
 X6J  CONST_18  C37  C42  C33  C34     0.00   0.0  0
 X6J  CONST_19  C37  C36  C35  C34     0.00   0.0  0
 X6J  CONST_20  C38  C37  C36  C35   180.00   0.0  0
 X6J  CONST_21  C42  C37  C36  C35     0.00   0.0  0
 X6J  CONST_22  C42  C33  C34  C35     0.00   0.0  0
 X6J  CONST_23  C39  C38  C37  C36   180.00   0.0  0
 X6J  CONST_24  C41  C42  C37  C36   180.00   0.0  0
 X6J  CONST_25  C40  C39  C38  C37     0.00   0.0  0
 X6J  CONST_26  C40  C41  C42  C37     0.00   0.0  0
 X6J  CONST_27  C41  C40  C39  C38     0.00   0.0  0
 X6J  CONST_28  C41  C42  C37  C38     0.00   0.0  0
 X6J  CONST_29  C42  C41  C40  C39     0.00   0.0  0
 X6J  CONST_30  C42  C37  C38  C39     0.00   0.0  0
 X6J  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 X6J  CONST_32  C18  C19  C14  C13   180.00   0.0  0
 X6J  CONST_33  C28  C27  C26  C25   180.00   0.0  0
 X6J  CONST_34  N30  C31  C26  C25   180.00   0.0  0
 X6J  CONST_35  C41  C42  C33  C32     0.00   0.0  0
 X6J  CONST_36  C37  C42  C33  C32   180.00   0.0  0
 X6J  CONST_37  C35  C34  C33  C32   180.00   0.0  0
 X6J  CONST_38  H17  C16  C15  C14   180.00   0.0  0
 X6J  CONST_39  H19  C18  C19  C14   180.00   0.0  0
 X6J  CONST_40  H20  C19  C14  C15   180.00   0.0  0
 X6J  CONST_41  H18  C17  C16  C15   180.00   0.0  0
 X6J  CONST_42  H16  C15  C16  C17   180.00   0.0  0
 X6J  CONST_43  H28  C28  C27  C26   180.00   0.0  0
 X6J  CONST_44  H29  C29  C28  C27   180.00   0.0  0
 X6J  CONST_45  H30  C31  C26  C27   180.00   0.0  0
 X6J  CONST_46  H27  C27  C28  C29   180.00   0.0  0
 X6J  CONST_47  H39  C41  C42  C33     0.00   0.0  0
 X6J  CONST_48  H34  C35  C34  C33   180.00   0.0  0
 X6J  CONST_49  H35  C36  C35  C34   180.00   0.0  0
 X6J  CONST_50  H36  C38  C37  C36     0.00   0.0  0
 X6J  CONST_51  H33  C34  C35  C36   180.00   0.0  0
 X6J  CONST_52  H37  C39  C38  C37   180.00   0.0  0
 X6J  CONST_53  H38  C40  C39  C38   180.00   0.0  0
 X6J  CONST_54  C23  N22  C20  C12   180.00   0.0  0
 X6J  CONST_55  O21  C20  N22  C23     0.00   0.0  0
 X6J  CONST_56  H41  N22  C20  C12     0.00   0.0  0
 X6J  Var_01    C42  C33  C32  C09   158.93  30.0  2
 X6J  Var_02    C15  C14  C13  C12  -100.88  30.0  2
 X6J  Var_03    C27  C26  C25  C24   -75.35  30.0  2
 X6J  Var_04    C26  C25  C24  C23   178.47  30.0  2
 X6J  Var_05    O07  C06  O05  C02     2.84  30.0  3
 X6J  Var_06    C24  C23  N22  C20   160.95  30.0  3
 X6J  Var_07    N22  C23  C24  C25   -62.53  30.0  3
 X6J  Var_08    H9   C04  C02  C01    60.17  30.0  3
 X6J  Var_09    H6   C03  C02  C01   -61.03  30.0  3
 X6J  Var_10    H3   C01  C02  C03    57.55  30.0  3
 X6J  Var_11    H1   C10  S11  C12    47.35  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
 X6J  chir_01  C09  N08  C32  C10  positiv
 X6J  chir_02  C12  S11  C13  C20  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
 X6J  plan-1  C13  0.020
 X6J  plan-1  C14  0.020
 X6J  plan-1  C15  0.020
 X6J  plan-1  C16  0.020
 X6J  plan-1  C17  0.020
 X6J  plan-1  C18  0.020
 X6J  plan-1  C19  0.020
 X6J  plan-1  H16  0.020
 X6J  plan-1  H17  0.020
 X6J  plan-1  H18  0.020
 X6J  plan-1  H19  0.020
 X6J  plan-1  H20  0.020
 X6J  plan-2  C25  0.020
 X6J  plan-2  C26  0.020
 X6J  plan-2  C27  0.020
 X6J  plan-2  C28  0.020
 X6J  plan-2  C29  0.020
 X6J  plan-2  C31  0.020
 X6J  plan-2  N30  0.020
 X6J  plan-2  H27  0.020
 X6J  plan-2  H28  0.020
 X6J  plan-2  H29  0.020
 X6J  plan-2  H30  0.020
 X6J  plan-3  C32  0.020
 X6J  plan-3  C33  0.020
 X6J  plan-3  C34  0.020
 X6J  plan-3  C35  0.020
 X6J  plan-3  C36  0.020
 X6J  plan-3  C37  0.020
 X6J  plan-3  C38  0.020
 X6J  plan-3  C39  0.020
 X6J  plan-3  C40  0.020
 X6J  plan-3  C41  0.020
 X6J  plan-3  C42  0.020
 X6J  plan-3  H33  0.020
 X6J  plan-3  H34  0.020
 X6J  plan-3  H35  0.020
 X6J  plan-3  H36  0.020
 X6J  plan-3  H37  0.020
 X6J  plan-3  H38  0.020
 X6J  plan-3  H39  0.020
 X6J  plan-4  C12  0.020
 X6J  plan-4  C20  0.020
 X6J  plan-4  C23  0.020
 X6J  plan-4  N22  0.020
 X6J  plan-4  O21  0.020
 X6J  plan-4  H41  0.020
 X6J  plan-5  C06  0.020
 X6J  plan-5  N08  0.020
 X6J  plan-5  O05  0.020
 X6J  plan-5  O07  0.020

