# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 14:21:51 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: tert-butyl [(2R)-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
 X7J  X7J  'tert-butyl [(2R)-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 OK
;

data_comp_X7J
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
 X7J  C10  C  CH2   0  -0.580  -16.0819  -33.3351   8.9803
 X7J  C02  C  CT    0   0.198  -18.8314  -34.6103   4.3891
 X7J  C03  C  CH3   0  -0.654  -20.2188  -34.1832   4.8521
 X7J  C04  C  CH3   0  -0.672  -18.4763  -33.8884   3.0946
 X7J  C06  C  C     0   0.740  -16.6583  -34.3363   5.4749
 X7J  C09  C  CH1   0  -0.074  -16.7695  -33.0868   7.6401
 X7J  C12  C  CH1   0  -0.523  -14.3389  -31.2415   9.7947
 X7J  C13  C  CH2   0  -0.489  -12.9051  -30.7056   9.7778
 X7J  C01  C  CH3   0  -0.671  -18.7837  -36.1250   4.2299
 X7J  C14  C  CR6   0   0.121  -12.8204  -29.3330  10.3901
 X7J  C15  C  CR16  0  -0.311  -13.3398  -28.2276   9.7180
 X7J  C16  C  CR16  0  -0.241  -13.2579  -26.9573  10.2703
 X7J  C17  C  CR16  0  -0.271  -12.6537  -26.7736  11.5082
 X7J  C18  C  CR16  0  -0.235  -12.1412  -27.8682  12.1896
 X7J  C19  C  CR16  0  -0.297  -12.2297  -29.1391  11.6356
 X7J  C20  C  C     0   0.598  -14.8580  -31.3264  11.2242
 X7J  C23  C  CH2   0  -0.301  -16.6123  -30.5478  12.7557
 X7J  C24  C  CH2   0  -0.463  -15.8843  -29.6835  13.7797
 X7J  C25  C  CH2   0  -0.507  -15.6128  -28.2524  13.3263
 X7J  C26  C  CR6   0   0.034  -16.8219  -27.4265  12.9769
 X7J  C27  C  CR16  0  -0.104  -18.0219  -27.5163  13.6796
 X7J  C29  C  CR16  0  -0.086  -19.0237  -25.8867  12.4447
 X7J  C30  C  CR16  0  -0.315  -17.8843  -25.7078  11.6750
 X7J  C31  C  CR16  0  -0.205  -16.7754  -26.4929  11.9464
 X7J  C32  C  CH2   0  -0.488  -16.8510  -31.6133   7.2292
 X7J  C33  C  CR6   0   0.101  -17.5505  -30.6934   8.1948
 X7J  C34  C  CR16  0  -0.303  -18.6423  -31.0983   8.9610
 X7J  C35  C  CR16  0  -0.234  -19.2596  -30.2220   9.8448
 X7J  C36  C  CR16  0  -0.271  -18.8039  -28.9174   9.9745
 X7J  C37  C  CR16  0  -0.252  -17.7299  -28.4931   9.2022
 X7J  C38  C  CR16  0  -0.337  -17.1122  -29.3747   8.3249
 X7J  N08  N  NH1   0  -0.658  -16.1008  -33.8630   6.6147
 X7J  N22  N  NH1   0  -0.621  -15.9615  -30.6065  11.4637
 X7J  N28  N  N     0  -0.400  -19.0950  -26.7756  13.4286
 X7J  O05  O  O2    0  -0.491  -17.9771  -34.1777   5.4798
 X7J  O07  O  O     0  -0.523  -16.0099  -34.8537   4.5864
 X7J  O21  O  O     0  -0.481  -14.2979  -32.0091  12.0671
 X7J  S11  S  S2    0   0.007  -14.3176  -32.8991   9.0444
 X7J  H1   H  HCH2  0   0.288  -16.6066  -32.8112   9.7793
 X7J  H2   H  HCH2  0   0.303  -16.1388  -34.3987   9.2137
 X7J  H3   H  HCH3  0   0.237  -20.2736  -33.1038   5.0010
 X7J  H4   H  HCH3  0   0.229  -20.9590  -34.4571   4.1005
 X7J  H5   H  HCH3  0   0.236  -20.4931  -34.6738   5.7869
 X7J  H6   H  HCH3  0   0.234  -18.4384  -32.8085   3.2487
 X7J  H7   H  HCH3  0   0.246  -17.5251  -34.2135   2.6791
 X7J  H8   H  HCH3  0   0.234  -19.2504  -34.0862   2.3522
 X7J  H9   H  HCH1  0   0.270  -17.7780  -33.4862   7.7539
 X7J  H10  H  HCH1  0   0.291  -14.9672  -30.5875   9.1881
 X7J  H11  H  HCH2  0   0.275  -12.5621  -30.6734   8.7411
 X7J  H12  H  HCH2  0   0.265  -12.2504  -31.3970  10.3112
 X7J  H13  H  HCH3  0   0.235  -19.0179  -36.6239   5.1720
 X7J  H14  H  HCH3  0   0.234  -19.5344  -36.4317   3.5004
 X7J  H15  H  HCH3  0   0.246  -17.8153  -36.4751   3.8803
 X7J  H16  H  HCR6  0   0.249  -13.7972  -28.3572   8.7433
 X7J  H17  H  HCR6  0   0.260  -13.6570  -26.1080   9.7299
 X7J  H18  H  HCR6  0   0.255  -12.5838  -25.7826  11.9375
 X7J  H19  H  HCR6  0   0.254  -11.6718  -27.7342  13.1557
 X7J  H20  H  HCR6  0   0.248  -11.8263  -29.9890  12.1728
 X7J  H21  H  HCH2  0   0.248  -17.6195  -30.1707  12.5789
 X7J  H22  H  HCH2  0   0.255  -16.7229  -31.5595  13.1494
 X7J  H23  H  HCH2  0   0.250  -14.9283  -30.1478  14.0266
 X7J  H24  H  HCH2  0   0.238  -16.4700  -29.6921  14.7025
 X7J  H25  H  HCH2  0   0.261  -14.9336  -28.2625  12.4717
 X7J  H26  H  HCH2  0   0.259  -15.0631  -27.7413  14.1228
 X7J  H27  H  HCR6  0   0.253  -18.1222  -28.2265  14.4946
 X7J  H28  H  HCR6  0   0.261  -19.9110  -25.2913  12.2597
 X7J  H29  H  HCR6  0   0.270  -17.8701  -24.9753  10.8795
 X7J  H30  H  HCR6  0   0.268  -15.8706  -26.3817  11.3592
 X7J  H31  H  HCH2  0   0.241  -15.8370  -31.2444   7.0463
 X7J  H32  H  HCH2  0   0.275  -17.3639  -31.5702   6.2638
 X7J  H33  H  HCR6  0   0.255  -19.0217  -32.1097   8.8842
 X7J  H34  H  HCR6  0   0.261  -20.0986  -30.5647  10.4366
 X7J  H35  H  HCR6  0   0.260  -19.2790  -28.2393  10.6709
 X7J  H36  H  HCR6  0   0.258  -17.3670  -27.4776   9.2856
 X7J  H37  H  HCR6  0   0.265  -16.2723  -29.0314   7.7307
 X7J  H38  H  HNH1  0   0.391  -15.0916  -33.8198   6.6027
 X7J  H39  H  HNH1  0   0.405  -16.3523  -30.0524  10.7180

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
 X7J  C01  C02  single    1.524  0.020  1.524
 X7J  C04  C02  single    1.524  0.020  1.524
 X7J  C02  C03  single    1.524  0.020  1.524
 X7J  C02  O05  single    1.451  0.020  1.451
 X7J  O05  C06  single    1.328  0.020  1.328
 X7J  O07  C06  double    1.216  0.020  1.216
 X7J  C06  N08  single    1.354  0.020  1.354
 X7J  N08  C09  single    1.449  0.020  1.449
 X7J  C16  C15  aromatic  1.388  0.020  1.388
 X7J  C16  C17  aromatic  1.390  0.020  1.390
 X7J  C15  C14  aromatic  1.394  0.020  1.394
 X7J  C09  C32  single    1.532  0.020  1.532
 X7J  C09  C10  single    1.527  0.020  1.527
 X7J  C32  C33  single    1.506  0.020  1.506
 X7J  C34  C33  aromatic  1.394  0.020  1.394
 X7J  C34  C35  aromatic  1.389  0.020  1.389
 X7J  C17  C18  aromatic  1.388  0.020  1.388
 X7J  C14  C13  single    1.505  0.020  1.505
 X7J  C14  C19  aromatic  1.392  0.020  1.392
 X7J  C13  C12  single    1.531  0.020  1.531
 X7J  C33  C38  aromatic  1.396  0.020  1.396
 X7J  C35  C36  aromatic  1.388  0.020  1.388
 X7J  C12  S11  single    1.820  0.020  1.820
 X7J  C12  C20  single    1.523  0.020  1.523
 X7J  S11  C10  single    1.819  0.020  1.819
 X7J  C18  C19  aromatic  1.389  0.020  1.389
 X7J  C30  C31  aromatic  1.385  0.020  1.385
 X7J  C30  C29  aromatic  1.387  0.020  1.387
 X7J  C31  C26  aromatic  1.391  0.020  1.391
 X7J  C38  C37  aromatic  1.389  0.020  1.389
 X7J  C20  N22  single    1.339  0.020  1.339
 X7J  C20  O21  double    1.221  0.020  1.221
 X7J  C36  C37  aromatic  1.389  0.020  1.389
 X7J  N22  C23  single    1.448  0.020  1.448
 X7J  C29  N28  aromatic  1.328  0.020  1.328
 X7J  C26  C25  single    1.505  0.020  1.505
 X7J  C26  C27  aromatic  1.393  0.020  1.393
 X7J  C25  C24  single    1.526  0.020  1.526
 X7J  C23  C24  single    1.525  0.020  1.525
 X7J  N28  C27  aromatic  1.328  0.020  1.328
 X7J  C10  H1   single    0.970  0.020  1.090
 X7J  C10  H2   single    0.970  0.020  1.090
 X7J  C03  H3   single    0.970  0.020  1.090
 X7J  C03  H4   single    0.970  0.020  1.090
 X7J  C03  H5   single    0.970  0.020  1.090
 X7J  C04  H6   single    0.970  0.020  1.090
 X7J  C04  H7   single    0.970  0.020  1.090
 X7J  C04  H8   single    0.970  0.020  1.090
 X7J  C09  H9   single    0.970  0.020  1.090
 X7J  C12  H10  single    0.970  0.020  1.090
 X7J  C13  H11  single    0.970  0.020  1.090
 X7J  C13  H12  single    0.970  0.020  1.090
 X7J  C01  H13  single    0.970  0.020  1.090
 X7J  C01  H14  single    0.970  0.020  1.090
 X7J  C01  H15  single    0.970  0.020  1.090
 X7J  C15  H16  single    0.930  0.020  1.080
 X7J  C16  H17  single    0.930  0.020  1.080
 X7J  C17  H18  single    0.930  0.020  1.080
 X7J  C18  H19  single    0.930  0.020  1.080
 X7J  C19  H20  single    0.930  0.020  1.080
 X7J  C23  H21  single    0.970  0.020  1.090
 X7J  C23  H22  single    0.970  0.020  1.090
 X7J  C24  H23  single    0.970  0.020  1.090
 X7J  C24  H24  single    0.970  0.020  1.090
 X7J  C25  H25  single    0.970  0.020  1.090
 X7J  C25  H26  single    0.970  0.020  1.090
 X7J  C27  H27  single    0.930  0.020  1.080
 X7J  C29  H28  single    0.930  0.020  1.080
 X7J  C30  H29  single    0.930  0.020  1.080
 X7J  C31  H30  single    0.930  0.020  1.080
 X7J  C32  H31  single    0.970  0.020  1.090
 X7J  C32  H32  single    0.970  0.020  1.090
 X7J  C34  H33  single    0.930  0.020  1.080
 X7J  C35  H34  single    0.930  0.020  1.080
 X7J  C36  H35  single    0.930  0.020  1.080
 X7J  C37  H36  single    0.930  0.020  1.080
 X7J  C38  H37  single    0.930  0.020  1.080
 X7J  N08  H38  single    0.860  0.020  1.020
 X7J  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
 X7J  H2   C10  H1   106.66  3.000
 X7J  H2   C10  S11  106.08  3.000
 X7J  H1   C10  S11  109.02  3.000
 X7J  H2   C10  C09  108.85  3.000
 X7J  H1   C10  C09  110.40  3.000
 X7J  S11  C10  C09  115.40  3.000
 X7J  O05  C02  C01  110.88  3.000
 X7J  O05  C02  C04  111.09  3.000
 X7J  C01  C02  C04  112.01  3.000
 X7J  O05  C02  C03  102.95  3.000
 X7J  C04  C02  C03  109.72  3.000
 X7J  C01  C02  C03  109.81  3.000
 X7J  H5   C03  H4   107.89  3.000
 X7J  H5   C03  H3   108.39  3.000
 X7J  H4   C03  H3   107.98  3.000
 X7J  H5   C03  C02  111.30  3.000
 X7J  H4   C03  C02  109.77  3.000
 X7J  H3   C03  C02  111.38  3.000
 X7J  H8   C04  H7   107.84  3.000
 X7J  H8   C04  H6   107.47  3.000
 X7J  H7   C04  H6   108.62  3.000
 X7J  H8   C04  C02  109.08  3.000
 X7J  H7   C04  C02  112.74  3.000
 X7J  H6   C04  C02  110.91  3.000
 X7J  O07  C06  O05  125.67  3.000
 X7J  O07  C06  N08  122.98  3.000
 X7J  O05  C06  N08  111.34  3.000
 X7J  H9   C09  N08  107.71  3.000
 X7J  H9   C09  C32  109.33  3.000
 X7J  N08  C09  C32  110.48  3.000
 X7J  H9   C09  C10  105.38  3.000
 X7J  C32  C09  C10  114.58  3.000
 X7J  N08  C09  C10  109.04  3.000
 X7J  H10  C12  S11  108.87  3.000
 X7J  H10  C12  C20  111.04  3.000
 X7J  S11  C12  C20  109.89  3.000
 X7J  H10  C12  C13  108.87  3.000
 X7J  C20  C12  C13  110.44  3.000
 X7J  S11  C12  C13  107.66  3.000
 X7J  H12  C13  H11  107.10  3.000
 X7J  H12  C13  C14  110.18  3.000
 X7J  H11  C13  C14  109.96  3.000
 X7J  H12  C13  C12  109.56  3.000
 X7J  H11  C13  C12  108.36  3.000
 X7J  C14  C13  C12  111.56  3.000
 X7J  H15  C01  H14  107.90  3.000
 X7J  H15  C01  H13  108.74  3.000
 X7J  H14  C01  H13  107.52  3.000
 X7J  H15  C01  C02  112.42  3.000
 X7J  H14  C01  C02  109.14  3.000
 X7J  H13  C01  C02  110.95  3.000
 X7J  C19  C14  C15  118.62  3.000
 X7J  C19  C14  C13  120.99  3.000
 X7J  C15  C14  C13  120.39  3.000
 X7J  H16  C15  C16  119.47  3.000
 X7J  H16  C15  C14  119.72  3.000
 X7J  C16  C15  C14  120.80  3.000
 X7J  H17  C16  C17  120.07  3.000
 X7J  H17  C16  C15  119.85  3.000
 X7J  C17  C16  C15  120.08  3.000
 X7J  H18  C17  C18  120.25  3.000
 X7J  H18  C17  C16  120.17  3.000
 X7J  C18  C17  C16  119.58  3.000
 X7J  H19  C18  C19  119.79  3.000
 X7J  H19  C18  C17  120.05  3.000
 X7J  C19  C18  C17  120.16  3.000
 X7J  H20  C19  C18  119.75  3.000
 X7J  H20  C19  C14  119.50  3.000
 X7J  C18  C19  C14  120.75  3.000
 X7J  O21  C20  N22  123.72  3.000
 X7J  O21  C20  C12  121.52  3.000
 X7J  N22  C20  C12  114.75  3.000
 X7J  H22  C23  H21  106.59  3.000
 X7J  H22  C23  N22  109.27  3.000
 X7J  H21  C23  N22  106.54  3.000
 X7J  H22  C23  C24  109.36  3.000
 X7J  H21  C23  C24  110.73  3.000
 X7J  N22  C23  C24  114.05  3.000
 X7J  H24  C24  H23  105.97  3.000
 X7J  H24  C24  C25  110.71  3.000
 X7J  H23  C24  C25  108.09  3.000
 X7J  H24  C24  C23  107.86  3.000
 X7J  H23  C24  C23  109.22  3.000
 X7J  C25  C24  C23  114.65  3.000
 X7J  H26  C25  H25  105.16  3.000
 X7J  H26  C25  C26  108.43  3.000
 X7J  H25  C25  C26  108.85  3.000
 X7J  H26  C25  C24  108.13  3.000
 X7J  H25  C25  C24  109.55  3.000
 X7J  C26  C25  C24  116.15  3.000
 X7J  C31  C26  C27  116.46  3.000
 X7J  C27  C26  C25  122.64  3.000
 X7J  C31  C26  C25  120.88  3.000
 X7J  H27  C27  N28  115.60  3.000
 X7J  H27  C27  C26  120.02  3.000
 X7J  N28  C27  C26  124.38  3.000
 X7J  H28  C29  N28  116.74  3.000
 X7J  H28  C29  C30  120.46  3.000
 X7J  N28  C29  C30  122.81  3.000
 X7J  H29  C30  C31  121.16  3.000
 X7J  H29  C30  C29  120.43  3.000
 X7J  C31  C30  C29  118.41  3.000
 X7J  H30  C31  C30  120.24  3.000
 X7J  H30  C31  C26  119.85  3.000
 X7J  C30  C31  C26  119.91  3.000
 X7J  H32  C32  H31  105.88  3.000
 X7J  H32  C32  C33  108.90  3.000
 X7J  H31  C32  C33  109.36  3.000
 X7J  H32  C32  C09  107.43  3.000
 X7J  H31  C32  C09  108.65  3.000
 X7J  C33  C32  C09  116.12  3.000
 X7J  C38  C33  C34  117.98  3.000
 X7J  C38  C33  C32  119.41  3.000
 X7J  C34  C33  C32  122.61  3.000
 X7J  H33  C34  C35  118.59  3.000
 X7J  H33  C34  C33  120.44  3.000
 X7J  C35  C34  C33  120.97  3.000
 X7J  H34  C35  C36  120.07  3.000
 X7J  H34  C35  C34  119.51  3.000
 X7J  C36  C35  C34  120.42  3.000
 X7J  H35  C36  C37  120.39  3.000
 X7J  H35  C36  C35  120.33  3.000
 X7J  C37  C36  C35  119.27  3.000
 X7J  H36  C37  C38  119.71  3.000
 X7J  H36  C37  C36  120.21  3.000
 X7J  C38  C37  C36  120.08  3.000
 X7J  H37  C38  C37  119.32  3.000
 X7J  H37  C38  C33  119.41  3.000
 X7J  C37  C38  C33  121.27  3.000
 X7J  H38  N08  C09  116.51  3.000
 X7J  H38  N08  C06  114.60  3.000
 X7J  C09  N08  C06  126.35  3.000
 X7J  H39  N22  C23  117.63  3.000
 X7J  H39  N22  C20  118.86  3.000
 X7J  C23  N22  C20  123.49  3.000
 X7J  C29  N28  C27  118.03  3.000
 X7J  C06  O05  C02  123.09  3.000
 X7J  C12  S11  C10  102.80  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
 X7J  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 X7J  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 X7J  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 X7J  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 X7J  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 X7J  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 X7J  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 X7J  CONST_08  C29  N28  C27  C26     0.00   0.0  0
 X7J  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 X7J  CONST_10  C30  C29  N28  C27     0.00   0.0  0
 X7J  CONST_11  N28  C29  C30  C31     0.00   0.0  0
 X7J  CONST_12  N28  C27  C26  C31     0.00   0.0  0
 X7J  CONST_13  C36  C35  C34  C33     0.00   0.0  0
 X7J  CONST_14  C36  C37  C38  C33     0.00   0.0  0
 X7J  CONST_15  C37  C38  C33  C34     0.00   0.0  0
 X7J  CONST_16  C37  C36  C35  C34     0.00   0.0  0
 X7J  CONST_17  C38  C33  C34  C35     0.00   0.0  0
 X7J  CONST_18  C38  C37  C36  C35     0.00   0.0  0
 X7J  CONST_19  C16  C15  C14  C13   180.00   0.0  0
 X7J  CONST_20  C18  C19  C14  C13   180.00   0.0  0
 X7J  CONST_21  C30  C31  C26  C25   180.00   0.0  0
 X7J  CONST_22  N28  C27  C26  C25   180.00   0.0  0
 X7J  CONST_23  C35  C34  C33  C32   180.00   0.0  0
 X7J  CONST_24  C37  C38  C33  C32   180.00   0.0  0
 X7J  CONST_25  H17  C16  C15  C14   180.00   0.0  0
 X7J  CONST_26  H19  C18  C19  C14   180.00   0.0  0
 X7J  CONST_27  H18  C17  C16  C15   180.00   0.0  0
 X7J  CONST_28  H20  C19  C14  C15   180.00   0.0  0
 X7J  CONST_29  H16  C15  C16  C17   180.00   0.0  0
 X7J  CONST_30  H29  C30  C31  C26   180.00   0.0  0
 X7J  CONST_31  H30  C31  C26  C27   180.00   0.0  0
 X7J  CONST_32  H28  C29  N28  C27   180.00   0.0  0
 X7J  CONST_33  H27  C27  N28  C29   180.00   0.0  0
 X7J  CONST_34  H34  C35  C34  C33   180.00   0.0  0
 X7J  CONST_35  H36  C37  C38  C33   180.00   0.0  0
 X7J  CONST_36  H37  C38  C33  C34   180.00   0.0  0
 X7J  CONST_37  H35  C36  C35  C34   180.00   0.0  0
 X7J  CONST_38  H33  C34  C35  C36   180.00   0.0  0
 X7J  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 X7J  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 X7J  CONST_41  H39  N22  C20  C12     0.00   0.0  0
 X7J  Var_01    C34  C33  C32  C09   -34.63  30.0  2
 X7J  Var_02    C15  C14  C13  C12   -71.69  30.0  2
 X7J  Var_03    C31  C26  C25  C24  -144.78  30.0  2
 X7J  Var_04    C26  C25  C24  C23    59.66  30.0  1
 X7J  Var_05    O07  C06  O05  C02    -0.29  30.0  3
 X7J  Var_06    C01  C02  O05  C06    63.87  30.0  3
 X7J  Var_07    O05  C06  N08  C09    -9.38  30.0  2
 X7J  Var_08    C24  C23  N22  C20    75.28  30.0  3
 X7J  Var_09    N22  C23  C24  C25    54.91  30.0  1
 X7J  Var_10    H13  C01  C02  C03   -59.15  30.0  3
 X7J  Var_11    H6   C04  C02  C03    62.28  30.0  3
 X7J  Var_12    H3   C03  C02  C04   -58.04  30.0  3
 X7J  Var_13    H1   C10  S11  C12   -27.47  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
 X7J  chir_01  C09  N08  C32  C10  positiv
 X7J  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
 X7J  plan-1  C13  0.020
 X7J  plan-1  C14  0.020
 X7J  plan-1  C15  0.020
 X7J  plan-1  C16  0.020
 X7J  plan-1  C17  0.020
 X7J  plan-1  C18  0.020
 X7J  plan-1  C19  0.020
 X7J  plan-1  H16  0.020
 X7J  plan-1  H17  0.020
 X7J  plan-1  H18  0.020
 X7J  plan-1  H19  0.020
 X7J  plan-1  H20  0.020
 X7J  plan-2  C25  0.020
 X7J  plan-2  C26  0.020
 X7J  plan-2  C27  0.020
 X7J  plan-2  C29  0.020
 X7J  plan-2  C30  0.020
 X7J  plan-2  C31  0.020
 X7J  plan-2  N28  0.020
 X7J  plan-2  H27  0.020
 X7J  plan-2  H28  0.020
 X7J  plan-2  H29  0.020
 X7J  plan-2  H30  0.020
 X7J  plan-3  C32  0.020
 X7J  plan-3  C33  0.020
 X7J  plan-3  C34  0.020
 X7J  plan-3  C35  0.020
 X7J  plan-3  C36  0.020
 X7J  plan-3  C37  0.020
 X7J  plan-3  C38  0.020
 X7J  plan-3  H33  0.020
 X7J  plan-3  H34  0.020
 X7J  plan-3  H35  0.020
 X7J  plan-3  H36  0.020
 X7J  plan-3  H37  0.020
 X7J  plan-4  C12  0.020
 X7J  plan-4  C20  0.020
 X7J  plan-4  C23  0.020
 X7J  plan-4  N22  0.020
 X7J  plan-4  O21  0.020
 X7J  plan-4  H39  0.020
 X7J  plan-5  C06  0.020
 X7J  plan-5  N08  0.020
 X7J  plan-5  O05  0.020
 X7J  plan-5  O07  0.020

