# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 01:18:06 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6
#
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
 X0J  X0J  4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide  ligand  101  55  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X0J
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
 X0J  C1    C  CR16   0  -0.311  -13.2608  -2.4793  -0.2103
 X0J  N1    N  NT     0  -0.416   -6.9248   0.7162  -1.5508
 X0J  O1    O  O      0  -0.441    1.1420   1.7357   2.8060
 X0J  S1    S  S      0   1.403    2.9330   3.9103   1.9782
 X0J  C2    C  CR16   0  -0.240  -13.9187  -3.6605   0.1002
 X0J  N2    N  NT     0  -0.518   -4.3475   1.2177  -0.4236
 X0J  O2    O  OS     0  -0.623    2.9675   4.0032   3.4222
 X0J  S2    S  S2     0   0.054    8.9149  -0.3946  -0.4431
 X0J  C3    C  CR16   0  -0.267  -13.1968  -4.7823   0.4863
 X0J  N3    N  NC1    0  -0.846    1.3836   3.5300   1.4654
 X0J  O3    O  OS     0  -0.644    3.2801   5.0665   1.1722
 X0J  C4    C  CR16   0  -0.240  -11.8117  -4.7122   0.5588
 X0J  N4    N  N      1   0.351    5.3266  -0.4917   2.9569
 X0J  O4    O  O     -1  -0.416    5.9137  -1.5112   2.6374
 X0J  C5    C  CR16   0  -0.312  -11.1546  -3.5305   0.2486
 X0J  N5    N  NH1    0  -0.672    6.0131  -0.7816   0.1152
 X0J  O5    O  O      0  -0.383    5.0260  -0.2537   4.1040
 X0J  C6    C  CR6    0   0.086  -11.8688  -2.3955  -0.1406
 X0J  N6    N  NT     0  -0.407    3.1453  -2.5690  -2.6153
 X0J  C7    C  CR6    0   0.109  -11.1697  -1.1361  -0.4691
 X0J  C8    C  CR16   0  -0.327  -11.7073   0.0976  -0.1065
 X0J  C9    C  CR16   0  -0.227  -11.0359   1.2737  -0.4139
 X0J  C10   C  CR16   0  -0.296   -9.8241   1.2363  -1.0849
 X0J  C11   C  CR6    0   0.118   -9.2714   0.0141  -1.4626
 X0J  C12   C  CR16   0  -0.379   -9.9479  -1.1554  -1.1463
 X0J  C13   C  CH2    0  -0.335   -7.9712  -0.0289  -2.2209
 X0J  C14   C  CH2    0  -0.283   -5.7591   0.8799  -2.3918
 X0J  C15   C  CH2    0  -0.316   -4.7144   1.7529  -1.7215
 X0J  C16   C  CH2    0  -0.310   -5.5054   0.9557   0.4189
 X0J  C17   C  CH2    0  -0.282   -6.5331   0.1050  -0.2982
 X0J  C18   C  CR6    0   0.406   -3.1457   1.5591   0.1429
 X0J  C19   C  CR16   0  -0.335   -2.7432   1.0244   1.3856
 X0J  C20   C  CR16   0  -0.244   -1.5150   1.3201   1.9287
 X0J  C21   C  CR6    0  -0.069   -0.6217   2.1852   1.2907
 X0J  C22   C  CR16   0  -0.266   -1.0148   2.7283   0.0685
 X0J  C23   C  CR16   0  -0.353   -2.2392   2.4283  -0.4942
 X0J  C24   C  C      0   0.581    0.6817   2.4366   1.9262
 X0J  C25   C  CR6    0  -0.246    3.8845   2.5353   1.4617
 X0J  C26   C  CR16   0  -0.195    4.2429   2.4126   0.1128
 X0J  C27   C  CR16   0  -0.349    4.9490   1.3261  -0.3125
 X0J  C28   C  CR6    0   0.437    5.3440   0.2823   0.5674
 X0J  C29   C  CR6    0   0.195    4.9807   0.4602   1.9381
 X0J  C30   C  CR16   0  -0.267    4.2570   1.5710   2.3623
 X0J  C31   C  CH1    0  -0.130    6.4059  -1.0761  -1.2516
 X0J  C32   C  CH2    0  -0.420    5.4706  -2.0971  -1.9035
 X0J  C33   C  CH2    0  -0.261    4.0531  -1.5710  -2.0843
 X0J  C34   C  CH3    0  -0.521    1.7676  -2.1507  -2.4655
 X0J  C35   C  CH3    0  -0.529    3.4299  -2.8995  -3.9959
 X0J  C36   C  CH2    0  -0.577    7.8361  -1.6063  -1.2514
 X0J  C37   C  CR6    0  -0.097   10.5341  -0.9382  -0.8771
 X0J  C38   C  CR16   0  -0.268   11.5803  -0.0502  -0.6161
 X0J  C39   C  CR16   0  -0.242   12.8876  -0.4085  -0.9012
 X0J  C40   C  CR16   0  -0.271   13.1725  -1.6507  -1.4563
 X0J  C41   C  CR16   0  -0.237   12.1336  -2.5313  -1.7171
 X0J  C42   C  CR16   0  -0.260   10.8192  -2.1861  -1.4264
 X0J  H1    H  HCR6   0   0.253  -13.8359  -1.6184  -0.5283
 X0J  H2    H  HCR6   0   0.257  -14.9981  -3.7058   0.0339
 X0J  H3    H  HCR6   0   0.257  -13.7093  -5.7036   0.7308
 X0J  HN3   H  HNC1   0   0.446    0.9859   4.1747   0.7945
 X0J  H4    H  HCR6   0   0.257  -11.2402  -5.5785   0.8662
 X0J  H5    H  HCR6   0   0.254  -10.0756  -3.4869   0.3306
 X0J  HN5   H  HNH1   0   0.418    6.1982  -1.5063   0.7940
 X0J  H8    H  HCR6   0   0.252  -12.6429   0.1431   0.4373
 X0J  H9    H  HCR6   0   0.255  -11.4614   2.2251  -0.1215
 X0J  H10   H  HCR6   0   0.247   -9.3009   2.1564  -1.3135
 X0J  H12   H  HCR6   0   0.249   -9.5203  -2.1050  -1.4479
 X0J  H13   H  HCH2   0   0.254   -8.1207   0.4194  -3.2082
 X0J  H13A  H  HCH2   0   0.215   -7.6815  -1.0780  -2.3988
 X0J  H14   H  HCH2   0   0.201   -5.3026  -0.0899  -2.6534
 X0J  H14A  H  HCH2   0   0.248   -6.0524   1.3604  -3.3277
 X0J  H15   H  HCH2   0   0.229   -5.0905   2.7813  -1.6329
 X0J  H15A  H  HCH2   0   0.260   -3.8431   1.7735  -2.3739
 X0J  H16   H  HCH2   0   0.264   -5.2138   0.4312   1.3239
 X0J  H16A  H  HCH2   0   0.232   -5.9662   1.9047   0.7237
 X0J  H17   H  HCH2   0   0.251   -7.4030   0.0123   0.3540
 X0J  H17A  H  HCH2   0   0.202   -6.1281  -0.9105  -0.4507
 X0J  H19   H  HCR6   0   0.272   -3.3824   0.3428   1.9273
 X0J  H20   H  HCR6   0   0.263   -1.2449   0.8703   2.8749
 X0J  H22   H  HCR6   0   0.255   -0.3670   3.3930  -0.4894
 X0J  H23   H  HCR6   0   0.277   -2.4827   2.8926  -1.4380
 X0J  H26   H  HCR6   0   0.301    3.9663   3.1693  -0.6091
 X0J  H27   H  HCR6   0   0.299    5.2029   1.2688  -1.3591
 X0J  H30   H  HCR6   0   0.317    3.9907   1.6650   3.4041
 X0J  H31   H  HCH1   0   0.280    6.4001  -0.1579  -1.8386
 X0J  H32   H  HCH2   0   0.247    5.9066  -2.3690  -2.8674
 X0J  H32A  H  HCH2   0   0.236    5.4456  -3.0061  -1.2957
 X0J  H33   H  HCH2   0   0.192    4.0746  -0.6653  -2.7175
 X0J  H33A  H  HCH2   0   0.234    3.6647  -1.2602  -1.1105
 X0J  H34   H  HCH3   0   0.191    1.5221  -1.2375  -3.0306
 X0J  H34A  H  HCH3   0   0.233    1.1000  -2.9403  -2.8138
 X0J  H34B  H  HCH3   0   0.233    1.5434  -1.9611  -1.4147
 X0J  H35   H  HCH3   0   0.237    4.4305  -3.3178  -4.1037
 X0J  H35A  H  HCH3   0   0.235    2.7255  -3.6546  -4.3470
 X0J  H35B  H  HCH3   0   0.192    3.3552  -2.0309  -4.6692
 X0J  H36   H  HCH2   0   0.299    8.1572  -1.7505  -2.2835
 X0J  H36A  H  HCH2   0   0.284    7.8902  -2.5680  -0.7363
 X0J  H38   H  HCR6   0   0.264   11.3713   0.9252  -0.1931
 X0J  H39   H  HCR6   0   0.261   13.6870   0.2910  -0.6933
 X0J  H40   H  HCR6   0   0.258   14.1936  -1.9280  -1.6814
 X0J  H41   H  HCR6   0   0.261   12.3410  -3.5024  -2.1479
 X0J  H42   H  HCR6   0   0.268   10.0340  -2.9012  -1.6304

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
 X0J  C1   C2    aromatic  1.387  0.020  1.387
 X0J  C1   C6    aromatic  1.396  0.020  1.396
 X0J  N1   C13   single    1.449  0.020  1.449
 X0J  N1   C14   single    1.447  0.020  1.447
 X0J  N1   C17   single    1.448  0.020  1.448
 X0J  O1   C24   double    1.215  0.020  1.215
 X0J  S1   O2    double    1.447  0.020  1.447
 X0J  S1   N3    single    1.676  0.020  1.676
 X0J  S1   O3    double    1.452  0.020  1.452
 X0J  S1   C25   single    1.750  0.020  1.750
 X0J  C2   C3    aromatic  1.389  0.020  1.389
 X0J  N2   C15   single    1.451  0.020  1.451
 X0J  N2   C16   single    1.456  0.020  1.456
 X0J  N2   C18   single    1.372  0.020  1.372
 X0J  S2   C36   single    1.813  0.020  1.813
 X0J  S2   C37   single    1.762  0.020  1.762
 X0J  C3   C4    aromatic  1.389  0.020  1.389
 X0J  N3   C24   single    1.379  0.020  1.379
 X0J  C4   C5    aromatic  1.387  0.020  1.387
 X0J  N4   O4    single    1.219  0.020  1.219
 X0J  N4   O5    double    1.210  0.020  1.210
 X0J  N4   C29   single    1.437  0.020  1.437
 X0J  C5   C6    aromatic  1.396  0.020  1.396
 X0J  N5   C28   single    1.336  0.020  1.336
 X0J  N5   C31   single    1.452  0.020  1.452
 X0J  C6   C7    single    1.477  0.020  1.477
 X0J  N6   C33   single    1.450  0.020  1.450
 X0J  N6   C34   single    1.448  0.020  1.448
 X0J  N6   C35   single    1.448  0.020  1.448
 X0J  C7   C8    aromatic  1.394  0.020  1.394
 X0J  C7   C12   aromatic  1.397  0.020  1.397
 X0J  C8   C9    aromatic  1.389  0.020  1.389
 X0J  C9   C10   aromatic  1.386  0.020  1.386
 X0J  C10  C11   aromatic  1.393  0.020  1.393
 X0J  C11  C12   aromatic  1.388  0.020  1.388
 X0J  C11  C13   single    1.506  0.020  1.506
 X0J  C14  C15   single    1.517  0.020  1.517
 X0J  C16  C17   single    1.515  0.020  1.515
 X0J  C18  C19   aromatic  1.411  0.020  1.411
 X0J  C18  C23   aromatic  1.408  0.020  1.408
 X0J  C19  C20   aromatic  1.375  0.020  1.375
 X0J  C20  C21   aromatic  1.398  0.020  1.398
 X0J  C21  C22   aromatic  1.394  0.020  1.394
 X0J  C21  C24   single    1.472  0.020  1.472
 X0J  C22  C23   aromatic  1.380  0.020  1.380
 X0J  C25  C26   aromatic  1.401  0.020  1.401
 X0J  C25  C30   aromatic  1.371  0.020  1.371
 X0J  C26  C27   aromatic  1.364  0.020  1.364
 X0J  C27  C28   aromatic  1.421  0.020  1.421
 X0J  C28  C29   aromatic  1.429  0.020  1.429
 X0J  C29  C30   aromatic  1.392  0.020  1.392
 X0J  C31  C32   single    1.530  0.020  1.530
 X0J  C31  C36   single    1.525  0.020  1.525
 X0J  C32  C33   single    1.523  0.020  1.523
 X0J  C37  C38   aromatic  1.397  0.020  1.397
 X0J  C37  C42   aromatic  1.393  0.020  1.393
 X0J  C38  C39   aromatic  1.385  0.020  1.385
 X0J  C39  C40   aromatic  1.390  0.020  1.390
 X0J  C40  C41   aromatic  1.387  0.020  1.387
 X0J  C41  C42   aromatic  1.390  0.020  1.390
 X0J  C1   H1    single    0.930  0.020  1.080
 X0J  C2   H2    single    0.930  0.020  1.080
 X0J  C3   H3    single    0.930  0.020  1.080
 X0J  N3   HN3   single    0.860  0.020  1.020
 X0J  C4   H4    single    0.930  0.020  1.080
 X0J  C5   H5    single    0.930  0.020  1.080
 X0J  N5   HN5   single    0.860  0.020  1.020
 X0J  C8   H8    single    0.930  0.020  1.080
 X0J  C9   H9    single    0.930  0.020  1.080
 X0J  C10  H10   single    0.930  0.020  1.080
 X0J  C12  H12   single    0.930  0.020  1.080
 X0J  C13  H13   single    0.970  0.020  1.090
 X0J  C13  H13A  single    0.970  0.020  1.090
 X0J  C14  H14   single    0.970  0.020  1.090
 X0J  C14  H14A  single    0.970  0.020  1.090
 X0J  C15  H15   single    0.970  0.020  1.090
 X0J  C15  H15A  single    0.970  0.020  1.090
 X0J  C16  H16   single    0.970  0.020  1.090
 X0J  C16  H16A  single    0.970  0.020  1.090
 X0J  C17  H17   single    0.970  0.020  1.090
 X0J  C17  H17A  single    0.970  0.020  1.090
 X0J  C19  H19   single    0.930  0.020  1.080
 X0J  C20  H20   single    0.930  0.020  1.080
 X0J  C22  H22   single    0.930  0.020  1.080
 X0J  C23  H23   single    0.930  0.020  1.080
 X0J  C26  H26   single    0.930  0.020  1.080
 X0J  C27  H27   single    0.930  0.020  1.080
 X0J  C30  H30   single    0.930  0.020  1.080
 X0J  C31  H31   single    0.970  0.020  1.090
 X0J  C32  H32   single    0.970  0.020  1.090
 X0J  C32  H32A  single    0.970  0.020  1.090
 X0J  C33  H33   single    0.970  0.020  1.090
 X0J  C33  H33A  single    0.970  0.020  1.090
 X0J  C34  H34   single    0.970  0.020  1.090
 X0J  C34  H34A  single    0.970  0.020  1.090
 X0J  C34  H34B  single    0.970  0.020  1.090
 X0J  C35  H35   single    0.970  0.020  1.090
 X0J  C35  H35A  single    0.970  0.020  1.090
 X0J  C35  H35B  single    0.970  0.020  1.090
 X0J  C36  H36   single    0.970  0.020  1.090
 X0J  C36  H36A  single    0.970  0.020  1.090
 X0J  C38  H38   single    0.930  0.020  1.080
 X0J  C39  H39   single    0.930  0.020  1.080
 X0J  C40  H40   single    0.930  0.020  1.080
 X0J  C41  H41   single    0.930  0.020  1.080
 X0J  C42  H42   single    0.930  0.020  1.080

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
 X0J  H1    C1   C6    119.76  3.000
 X0J  H1    C1   C2    119.38  3.000
 X0J  C6    C1   C2    120.84  3.000
 X0J  C17   N1   C14   109.44  3.000
 X0J  C17   N1   C13   112.24  3.000
 X0J  C14   N1   C13   111.79  3.000
 X0J  C25   S1   O3    109.39  3.000
 X0J  C25   S1   N3    103.54  3.000
 X0J  O3    S1   N3    103.41  3.000
 X0J  C25   S1   O2    109.38  3.000
 X0J  O3    S1   O2    119.81  3.000
 X0J  N3    S1   O2    109.99  3.000
 X0J  H2    C2   C3    120.11  3.000
 X0J  H2    C2   C1    119.66  3.000
 X0J  C3    C2   C1    120.23  3.000
 X0J  C18   N2   C16   120.17  3.000
 X0J  C18   N2   C15   119.94  3.000
 X0J  C16   N2   C15   112.51  3.000
 X0J  C37   S2   C36   103.35  3.000
 X0J  H3    C3   C4    120.23  3.000
 X0J  H3    C3   C2    120.29  3.000
 X0J  C4    C3   C2    119.49  3.000
 X0J  HN3   N3   C24   121.79  3.000
 X0J  HN3   N3   S1    114.94  3.000
 X0J  C24   N3   S1    123.26  3.000
 X0J  H4    C4   C5    119.68  3.000
 X0J  H4    C4   C3    120.07  3.000
 X0J  C5    C4   C3    120.25  3.000
 X0J  C29   N4   O5    118.84  3.000
 X0J  C29   N4   O4    118.97  3.000
 X0J  O5    N4   O4    122.19  3.000
 X0J  H5    C5   C6    119.86  3.000
 X0J  H5    C5   C4    119.29  3.000
 X0J  C6    C5   C4    120.83  3.000
 X0J  HN5   N5   C31   115.94  3.000
 X0J  HN5   N5   C28   115.83  3.000
 X0J  C31   N5   C28   128.00  3.000
 X0J  C7    C6   C5    120.86  3.000
 X0J  C7    C6   C1    120.78  3.000
 X0J  C5    C6   C1    118.36  3.000
 X0J  C35   N6   C34   110.59  3.000
 X0J  C35   N6   C33   112.54  3.000
 X0J  C34   N6   C33   111.04  3.000
 X0J  C12   C7   C8    118.40  3.000
 X0J  C12   C7   C6    120.65  3.000
 X0J  C8    C7   C6    120.95  3.000
 X0J  H8    C8   C9    119.55  3.000
 X0J  H8    C8   C7    120.06  3.000
 X0J  C9    C8   C7    120.37  3.000
 X0J  H9    C9   C10   119.89  3.000
 X0J  H9    C9   C8    119.64  3.000
 X0J  C10   C9   C8    120.47  3.000
 X0J  H10   C10  C11   119.77  3.000
 X0J  H10   C10  C9    120.12  3.000
 X0J  C11   C10  C9    120.12  3.000
 X0J  C13   C11  C12   120.78  3.000
 X0J  C13   C11  C10   120.26  3.000
 X0J  C12   C11  C10   118.95  3.000
 X0J  H12   C12  C11   118.85  3.000
 X0J  H12   C12  C7    119.47  3.000
 X0J  C11   C12  C7    121.68  3.000
 X0J  H13A  C13  H13   106.26  3.000
 X0J  H13A  C13  C11   109.59  3.000
 X0J  H13   C13  C11   108.94  3.000
 X0J  H13A  C13  N1    111.97  3.000
 X0J  H13   C13  N1    107.77  3.000
 X0J  C11   C13  N1    112.09  3.000
 X0J  H14A  C14  H14   107.14  3.000
 X0J  H14A  C14  C15   108.08  3.000
 X0J  H14   C14  C15   109.00  3.000
 X0J  H14A  C14  N1    109.36  3.000
 X0J  H14   C14  N1    111.82  3.000
 X0J  C15   C14  N1    111.29  3.000
 X0J  H15A  C15  H15   107.73  3.000
 X0J  H15A  C15  C14   107.29  3.000
 X0J  H15   C15  C14   109.78  3.000
 X0J  H15A  C15  N2    109.92  3.000
 X0J  H15   C15  N2    111.08  3.000
 X0J  C14   C15  N2    110.92  3.000
 X0J  H16A  C16  H16   107.39  3.000
 X0J  H16A  C16  C17   109.39  3.000
 X0J  H16   C16  C17   107.79  3.000
 X0J  H16A  C16  N2    109.81  3.000
 X0J  H16   C16  N2    110.83  3.000
 X0J  C17   C16  N2    111.52  3.000
 X0J  H17A  C17  H17   107.27  3.000
 X0J  H17A  C17  C16   109.46  3.000
 X0J  H17   C17  C16   107.79  3.000
 X0J  H17A  C17  N1    111.60  3.000
 X0J  H17   C17  N1    109.72  3.000
 X0J  C16   C17  N1    110.86  3.000
 X0J  C23   C18  C19   116.66  3.000
 X0J  C23   C18  N2    122.05  3.000
 X0J  C19   C18  N2    121.27  3.000
 X0J  H19   C19  C20   117.79  3.000
 X0J  H19   C19  C18   120.79  3.000
 X0J  C20   C19  C18   121.39  3.000
 X0J  H20   C20  C21   119.80  3.000
 X0J  H20   C20  C19   118.62  3.000
 X0J  C21   C20  C19   121.59  3.000
 X0J  C24   C21  C22   124.18  3.000
 X0J  C24   C21  C20   118.34  3.000
 X0J  C22   C21  C20   117.45  3.000
 X0J  H22   C22  C23   117.00  3.000
 X0J  H22   C22  C21   121.47  3.000
 X0J  C23   C22  C21   121.53  3.000
 X0J  H23   C23  C22   117.58  3.000
 X0J  H23   C23  C18   121.05  3.000
 X0J  C22   C23  C18   121.37  3.000
 X0J  C21   C24  N3    116.23  3.000
 X0J  C21   C24  O1    123.34  3.000
 X0J  N3    C24  O1    120.43  3.000
 X0J  C30   C25  C26   120.09  3.000
 X0J  C30   C25  S1    120.43  3.000
 X0J  C26   C25  S1    119.47  3.000
 X0J  H26   C26  C27   118.79  3.000
 X0J  H26   C26  C25   121.05  3.000
 X0J  C27   C26  C25   120.16  3.000
 X0J  H27   C27  C28   119.76  3.000
 X0J  H27   C27  C26   117.83  3.000
 X0J  C28   C27  C26   122.41  3.000
 X0J  C29   C28  C27   115.58  3.000
 X0J  C29   C28  N5    123.45  3.000
 X0J  C27   C28  N5    120.97  3.000
 X0J  C30   C29  C28   121.59  3.000
 X0J  C30   C29  N4    115.97  3.000
 X0J  C28   C29  N4    122.44  3.000
 X0J  H30   C30  C29   119.46  3.000
 X0J  H30   C30  C25   120.39  3.000
 X0J  C29   C30  C25   120.15  3.000
 X0J  H31   C31  C36   107.33  3.000
 X0J  H31   C31  C32   109.23  3.000
 X0J  C36   C31  C32   109.95  3.000
 X0J  H31   C31  N5    109.55  3.000
 X0J  C36   C31  N5    108.90  3.000
 X0J  C32   C31  N5    111.77  3.000
 X0J  H32A  C32  H32   107.02  3.000
 X0J  H32A  C32  C33   109.37  3.000
 X0J  H32   C32  C33   110.66  3.000
 X0J  H32A  C32  C31   109.37  3.000
 X0J  H32   C32  C31   107.34  3.000
 X0J  C33   C32  C31   112.89  3.000
 X0J  H33A  C33  H33   106.51  3.000
 X0J  H33A  C33  C32   108.85  3.000
 X0J  H33   C33  C32   109.45  3.000
 X0J  H33A  C33  N6    107.42  3.000
 X0J  H33   C33  N6    111.49  3.000
 X0J  C32   C33  N6    112.86  3.000
 X0J  H34B  C34  H34A  107.91  3.000
 X0J  H34B  C34  H34   107.70  3.000
 X0J  H34A  C34  H34   107.45  3.000
 X0J  H34B  C34  N6    110.21  3.000
 X0J  H34A  C34  N6    109.89  3.000
 X0J  H34   C34  N6    113.49  3.000
 X0J  H35B  C35  H35A  107.77  3.000
 X0J  H35B  C35  H35   107.72  3.000
 X0J  H35A  C35  H35   107.18  3.000
 X0J  H35B  C35  N6    112.93  3.000
 X0J  H35A  C35  N6    109.75  3.000
 X0J  H35   C35  N6    111.25  3.000
 X0J  H36A  C36  H36   108.38  3.000
 X0J  H36A  C36  C31   110.64  3.000
 X0J  H36   C36  C31   108.78  3.000
 X0J  H36A  C36  S2    110.42  3.000
 X0J  H36   C36  S2    109.59  3.000
 X0J  C31   C36  S2    109.01  3.000
 X0J  C42   C37  C38   119.34  3.000
 X0J  C42   C37  S2    124.16  3.000
 X0J  C38   C37  S2    116.49  3.000
 X0J  H38   C38  C39   119.68  3.000
 X0J  H38   C38  C37   120.06  3.000
 X0J  C39   C38  C37   120.26  3.000
 X0J  H39   C39  C40   120.19  3.000
 X0J  H39   C39  C38   119.36  3.000
 X0J  C40   C39  C38   120.45  3.000
 X0J  H40   C40  C41   120.35  3.000
 X0J  H40   C40  C39   120.37  3.000
 X0J  C41   C40  C39   119.28  3.000
 X0J  H41   C41  C42   119.16  3.000
 X0J  H41   C41  C40   120.07  3.000
 X0J  C42   C41  C40   120.77  3.000
 X0J  H42   C42  C41   118.88  3.000
 X0J  H42   C42  C37   121.21  3.000
 X0J  C41   C42  C37   119.91  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
 X0J  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 X0J  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 X0J  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 X0J  CONST_06  C7   C6   C1   C2    180.00   0.0  0
 X0J  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 X0J  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 X0J  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 X0J  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 X0J  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 X0J  CONST_14  C11  C12  C7   C6    180.00   0.0  0
 X0J  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 X0J  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 X0J  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 X0J  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 X0J  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 X0J  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 X0J  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 X0J  CONST_22  C21  C22  C23  C18     0.00   0.0  0
 X0J  CONST_23  C22  C23  C18  C19     0.00   0.0  0
 X0J  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 X0J  CONST_25  C23  C18  C19  C20     0.00   0.0  0
 X0J  CONST_26  C23  C22  C21  C20     0.00   0.0  0
 X0J  CONST_27  C28  C27  C26  C25     0.00   0.0  0
 X0J  CONST_28  C28  C29  C30  C25     0.00   0.0  0
 X0J  CONST_29  C29  C30  C25  C26     0.00   0.0  0
 X0J  CONST_30  C29  C28  C27  C26     0.00   0.0  0
 X0J  CONST_31  C30  C25  C26  C27     0.00   0.0  0
 X0J  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 X0J  CONST_33  C40  C39  C38  C37     0.00   0.0  0
 X0J  CONST_34  C40  C41  C42  C37     0.00   0.0  0
 X0J  CONST_35  C41  C42  C37  C38     0.00   0.0  0
 X0J  CONST_36  C41  C40  C39  C38     0.00   0.0  0
 X0J  CONST_37  C42  C37  C38  C39     0.00   0.0  0
 X0J  CONST_38  C42  C41  C40  C39     0.00   0.0  0
 X0J  CONST_39  C20  C19  C18  N2    180.00   0.0  0
 X0J  CONST_40  C22  C23  C18  N2    180.00   0.0  0
 X0J  CONST_41  C27  C26  C25  S1    180.00   0.0  0
 X0J  CONST_42  C29  C30  C25  S1    180.00   0.0  0
 X0J  CONST_43  C39  C38  C37  S2    180.00   0.0  0
 X0J  CONST_44  C41  C42  C37  S2    180.00   0.0  0
 X0J  CONST_45  C27  C28  C29  N4    180.00   0.0  0
 X0J  CONST_46  C25  C30  C29  N4    180.00   0.0  0
 X0J  CONST_47  C26  C27  C28  N5    180.00   0.0  0
 X0J  CONST_48  C30  C29  C28  N5    180.00   0.0  0
 X0J  CONST_49  C13  C11  C12  C7    180.00   0.0  0
 X0J  CONST_50  C13  C11  C10  C9    180.00   0.0  0
 X0J  CONST_51  C24  C21  C20  C19   180.00   0.0  0
 X0J  CONST_52  C24  C21  C22  C23   180.00   0.0  0
 X0J  CONST_53  H3   C3   C2   C1    180.00   0.0  0
 X0J  CONST_54  H5   C5   C6   C1    180.00   0.0  0
 X0J  CONST_55  H4   C4   C3   C2    180.00   0.0  0
 X0J  CONST_56  H19  C19  C18  N2      0.00   0.0  0
 X0J  CONST_57  H23  C23  C18  N2      0.00   0.0  0
 X0J  CONST_58  H1   C1   C2   C3    180.00   0.0  0
 X0J  CONST_59  H2   C2   C3   C4    180.00   0.0  0
 X0J  CONST_60  H8   C8   C7   C6      0.00   0.0  0
 X0J  CONST_61  H12  C12  C7   C6      0.00   0.0  0
 X0J  CONST_62  H9   C9   C8   C7    180.00   0.0  0
 X0J  CONST_63  H10  C10  C9   C8    180.00   0.0  0
 X0J  CONST_64  H20  C20  C19  C18   180.00   0.0  0
 X0J  CONST_65  H22  C22  C23  C18   180.00   0.0  0
 X0J  CONST_66  H27  C27  C26  C25   180.00   0.0  0
 X0J  CONST_67  H30  C30  C25  C26   180.00   0.0  0
 X0J  CONST_68  H26  C26  C27  C28   180.00   0.0  0
 X0J  CONST_69  H39  C39  C38  C37   180.00   0.0  0
 X0J  CONST_70  H41  C41  C42  C37   180.00   0.0  0
 X0J  CONST_71  H42  C42  C37  C38   180.00   0.0  0
 X0J  CONST_72  H40  C40  C39  C38   180.00   0.0  0
 X0J  CONST_73  H38  C38  C39  C40   180.00   0.0  0
 X0J  CONST_74  C28  C29  N4   O4      0.00   0.0  0
 X0J  CONST_75  C30  C29  N4   O4    180.00   0.0  0
 X0J  CONST_76  C28  C29  N4   O5    180.00   0.0  0
 X0J  CONST_77  C30  C29  N4   O5      0.00   0.0  0
 X0J  CONST_78  C31  N5   C28  C27     0.00   0.0  0
 X0J  CONST_79  C31  N5   C28  C29   180.00   0.0  0
 X0J  CONST_80  HN5  N5   C28  C27   180.00   0.0  0
 X0J  CONST_81  C21  C24  N3   S1    180.00   0.0  0
 X0J  CONST_82  HN3  N3   C24  C21     0.00   0.0  0
 X0J  CONST_83  S1   N3   C24  O1      0.00   0.0  0
 X0J  Var_01    N2   C15  C14  N1     55.93  30.0  1
 X0J  Var_02    N2   C16  C17  N1    -55.52  30.0  1
 X0J  Var_03    C16  C17  N1   C14    59.03  30.0  1
 X0J  Var_04    C16  N2   C15  C14   -51.92  30.0  1
 X0J  Var_05    C17  C16  N2   C15    52.06  30.0  1
 X0J  Var_06    C19  C18  N2   C15  -178.12  30.0  2
 X0J  Var_07    C17  N1   C14  C15   -59.47  30.0  1
 X0J  Var_08    C10  C11  C13  N1     53.19  30.0  2
 X0J  Var_09    C14  N1   C13  C11  -169.39  30.0  1
 X0J  Var_10    C20  C21  C24  O1     16.21  30.0  1
 X0J  Var_11    C26  C25  S1   O2   -165.96  30.0  2
 X0J  Var_12    C38  C37  S2   C36   167.78  30.0  2
 X0J  Var_13    C25  S1   N3   C24    62.45  30.0  2
 X0J  Var_14    H36  C36  S2   C37   -47.29  30.0  3
 X0J  Var_15    C31  C32  C33  N6   -175.95  30.0  2
 X0J  Var_16    C34  N6   C33  C32   165.88  30.0  2
 X0J  Var_17    H34  C34  N6   C33    63.17  30.0  3
 X0J  Var_18    H35  C35  N6   C33    61.31  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
 X0J  chir_01  C31  N5  C32  C36  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
 X0J  plan-1  C1   0.020
 X0J  plan-1  C2   0.020
 X0J  plan-1  C3   0.020
 X0J  plan-1  C4   0.020
 X0J  plan-1  C5   0.020
 X0J  plan-1  C6   0.020
 X0J  plan-1  C7   0.020
 X0J  plan-1  H1   0.020
 X0J  plan-1  H2   0.020
 X0J  plan-1  H3   0.020
 X0J  plan-1  H4   0.020
 X0J  plan-1  H5   0.020
 X0J  plan-2  C6   0.020
 X0J  plan-2  C7   0.020
 X0J  plan-2  C8   0.020
 X0J  plan-2  C9   0.020
 X0J  plan-2  C10  0.020
 X0J  plan-2  C11  0.020
 X0J  plan-2  C12  0.020
 X0J  plan-2  C13  0.020
 X0J  plan-2  H8   0.020
 X0J  plan-2  H9   0.020
 X0J  plan-2  H10  0.020
 X0J  plan-2  H12  0.020
 X0J  plan-3  N2   0.020
 X0J  plan-3  C18  0.020
 X0J  plan-3  C19  0.020
 X0J  plan-3  C20  0.020
 X0J  plan-3  C21  0.020
 X0J  plan-3  C22  0.020
 X0J  plan-3  C23  0.020
 X0J  plan-3  C24  0.020
 X0J  plan-3  H19  0.020
 X0J  plan-3  H20  0.020
 X0J  plan-3  H22  0.020
 X0J  plan-3  H23  0.020
 X0J  plan-4  S1   0.020
 X0J  plan-4  N4   0.020
 X0J  plan-4  N5   0.020
 X0J  plan-4  C25  0.020
 X0J  plan-4  C26  0.020
 X0J  plan-4  C27  0.020
 X0J  plan-4  C28  0.020
 X0J  plan-4  C29  0.020
 X0J  plan-4  C30  0.020
 X0J  plan-4  H26  0.020
 X0J  plan-4  H27  0.020
 X0J  plan-4  H30  0.020
 X0J  plan-5  S2   0.020
 X0J  plan-5  C37  0.020
 X0J  plan-5  C38  0.020
 X0J  plan-5  C39  0.020
 X0J  plan-5  C40  0.020
 X0J  plan-5  C41  0.020
 X0J  plan-5  C42  0.020
 X0J  plan-5  H38  0.020
 X0J  plan-5  H39  0.020
 X0J  plan-5  H40  0.020
 X0J  plan-5  H41  0.020
 X0J  plan-5  H42  0.020
 X0J  plan-6  N4   0.020
 X0J  plan-6  O4   0.020
 X0J  plan-6  O5   0.020
 X0J  plan-6  C29  0.020
 X0J  plan-7  N5   0.020
 X0J  plan-7  C28  0.020
 X0J  plan-7  C31  0.020
 X0J  plan-7  HN5  0.020
 X0J  plan-8  O1   0.020
 X0J  plan-8  S1   0.020
 X0J  plan-8  N3   0.020
 X0J  plan-8  C21  0.020
 X0J  plan-8  C24  0.020
 X0J  plan-8  HN3  0.020

