# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 23 19:24:39 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1
#
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
 08X  08X  (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide  peptide  103  54  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_08X
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
 08X  C26   C  C     0   0.540  -5.0459  -1.6803   0.6172
 08X  O27   O  O     0  -0.473  -4.7660  -1.3395   1.7546
 08X  C28   C  C1    0  -0.328  -5.9296  -0.8336  -0.2516
 08X  C29   C  C1    0  -0.299  -5.5163   0.1602  -1.0302
 08X  C30   C  C     0   0.550  -4.0824   0.5257  -1.1352
 08X  O31   O  O     0  -0.449  -3.1879  -0.1952  -0.7222
 08X  C01   C  CR16  0  -0.258  -7.6956   3.7646   3.5341
 08X  C02   C  CR16  0  -0.243  -7.3673   2.4213   3.4088
 08X  C03   C  CR16  0  -0.323  -6.2015   2.0480   2.7555
 08X  C04   C  CR6   0   0.138  -5.3456   3.0078   2.2085
 08X  C05   C  CR16  0  -0.325  -5.6835   4.3570   2.3489
 08X  C06   C  CR16  0  -0.236  -6.8473   4.7299   3.0022
 08X  C07   C  C1    0  -0.289  -4.1410   2.5535   1.5103
 08X  C08   C  C1    0  -0.197  -3.3993   3.2559   0.6524
 08X  C09   C  CH2   0  -0.579  -2.2254   2.6674  -0.0587
 08X  C10   C  CH1   0  -0.200  -2.5489   2.3532  -1.5393
 08X  C11   C  C     0   0.603  -1.4874   1.5073  -2.2594
 08X  O12   O  O     0  -0.491  -1.7478   0.9369  -3.3037
 08X  N32   N  NH1   0  -0.636  -3.8386   1.7283  -1.6898
 08X  N13   N  NH1   0  -0.632  -0.2610   1.5190  -1.7070
 08X  C14   C  CH1   0  -0.250   0.7919   0.6272  -2.1108
 08X  C15   C  C     0   0.593   0.8059  -0.5873  -1.1789
 08X  O16   O  O     0  -0.463   0.2756  -0.5671  -0.0820
 08X  C48   C  CH2   0  -0.423   2.1618   1.3158  -2.0596
 08X  C49   C  CH1   0  -0.213   2.2475   2.6314  -2.8284
 08X  C50   C  CH2   0  -0.409   3.6551   3.2157  -2.6936
 08X  C51   C  CH2   0  -0.434   3.8019   4.5369  -3.4404
 08X  C52   C  CH2   0  -0.460   3.4233   4.3840  -4.9096
 08X  C53   C  CH2   0  -0.462   2.0199   3.8060  -5.0549
 08X  C54   C  CH2   0  -0.462   1.8719   2.4863  -4.3025
 08X  C19   C  C     0   0.576   0.2667  -3.4494  -0.5755
 08X  O20   O  O     0  -0.496  -0.4814  -3.6536  -1.5192
 08X  C18   C  CH1   0  -0.207   1.6547  -2.8454  -0.8356
 08X  N17   N  NH1   0  -0.636   1.4911  -1.6488  -1.6323
 08X  C36   C  CH2   0  -0.477   2.5553  -2.6387   0.3834
 08X  C37   C  CH2   0  -0.471   3.9020  -2.0360   0.0089
 08X  C38   C  CH2   0  -0.233   4.8197  -1.9280   1.2162
 08X  N39   N  NH1   0  -0.651   6.0243  -1.2078   0.8639
 08X  C40   C  C     0   0.542   7.1358  -1.2214   1.5990
 08X  O41   O  O     0  -0.482   7.2851  -1.8710   2.6254
 08X  C42   C  CR6   0   0.071   8.2440  -0.3573   1.0700
 08X  N47   N  N     0  -0.382   8.0254   0.3505  -0.0307
 08X  C46   C  CR16  0  -0.099   9.0114   1.1107  -0.4728
 08X  C45   C  CR16  0  -0.079  10.2313   1.1648   0.1923
 08X  N44   N  N     0  -0.351  10.4562   0.4599   1.2904
 08X  C43   C  CR16  0  -0.054   9.4645  -0.3017   1.7324
 08X  N25   N  NH1   0  -0.613  -4.6920  -2.8473   0.0624
 08X  C24   C  CH1   0  -0.195  -3.8545  -3.8305   0.7026
 08X  C33   C  C     0   0.531  -4.6037  -4.4854   1.8693
 08X  O34   O  O     0  -0.463  -5.7569  -4.2076   2.1419
 08X  C23   C  CH2   0  -0.479  -2.4546  -3.2811   1.0475
 08X  C22   C  CH2   0  -0.281  -1.3412  -4.3379   1.0152
 08X  N21   N  NH1   0  -0.633  -0.0479  -3.7846   0.6829
 08X  N35   N  NH2   0  -0.791  -3.8950  -5.3981   2.5580
 08X  H28   H  H     0   0.296  -6.9918  -1.0397  -0.1721
 08X  H29   H  H     0   0.274  -6.2439   0.7553  -1.5698
 08X  H02   H  HCR6  0   0.254  -8.0200   1.6618   3.8201
 08X  H03   H  HCR6  0   0.262  -5.9492   0.9986   2.6512
 08X  H05   H  HCR6  0   0.248  -5.0269   5.1240   1.9561
 08X  H06   H  HCR6  0   0.256  -7.0925   5.7793   3.1037
 08X  H109  H  HCH2  0   0.259  -1.3916   3.3750  -0.0292
 08X  H209  H  HCH2  0   0.276  -1.9106   1.7561   0.4513
 08X  H10   H  HCH1  0   0.303  -2.6022   3.2978  -2.0878
 08X  HN32  H  HNH1  0   0.402  -4.6164   2.3212  -1.9281
 08X  H107  H  H     0   0.252  -3.8677   1.5174   1.6939
 08X  H108  H  H     0   0.249  -3.6645   4.2791   0.4003
 08X  HN13  H  HNH1  0   0.404  -0.1588   1.9088  -0.7847
 08X  H14   H  HCH1  0   0.282   0.5851   0.2937  -3.1281
 08X  H148  H  HCH2  0   0.234   2.4309   1.4986  -1.0127
 08X  H248  H  HCH2  0   0.230   2.9100   0.6212  -2.4527
 08X  H49   H  HCH1  0   0.207   1.5469   3.3414  -2.3709
 08X  H150  H  HCH2  0   0.215   3.8983   3.3506  -1.6353
 08X  H250  H  HCH2  0   0.202   4.3806   2.4945  -3.0893
 08X  H151  H  HCH2  0   0.198   3.1564   5.2902  -2.9760
 08X  H251  H  HCH2  0   0.224   4.8259   4.9074  -3.3474
 08X  H152  H  HCH2  0   0.237   3.4924   5.3460  -5.4233
 08X  H252  H  HCH2  0   0.238   4.1410   3.7168  -5.3997
 08X  H153  H  HCH2  0   0.226   1.2908   4.5252  -4.6655
 08X  H253  H  HCH2  0   0.244   1.7770   3.6614  -6.1105
 08X  H154  H  HCH2  0   0.253   2.5153   1.7271  -4.7640
 08X  H254  H  HCH2  0   0.240   0.8441   2.1284  -4.4059
 08X  H18   H  HCH1  0   0.328   2.1530  -3.5680  -1.4876
 08X  HN17  H  HNH1  0   0.396   1.8539  -1.6434  -2.5711
 08X  H136  H  HCH2  0   0.243   2.0698  -1.9981   1.1228
 08X  H236  H  HCH2  0   0.242   2.7166  -3.6134   0.8536
 08X  H137  H  HCH2  0   0.249   4.3856  -2.6388  -0.7651
 08X  H237  H  HCH2  0   0.232   3.7499  -1.0391  -0.4140
 08X  H138  H  HCH2  0   0.237   4.3003  -1.4178   2.0341
 08X  H238  H  HCH2  0   0.246   5.0875  -2.9219   1.5784
 08X  HN39  H  HNH1  0   0.400   6.0058  -0.5969   0.0601
 08X  H46   H  HCR6  0   0.279   8.8394   1.6912  -1.3703
 08X  H45   H  HCR6  0   0.277  11.0330   1.7922  -0.1774
 08X  H43   H  HCR6  0   0.279   9.6403  -0.8797   2.6304
 08X  HN25  H  HNH1  0   0.391  -4.9446  -3.0114  -0.8977
 08X  H24   H  HCH1  0   0.282  -3.7181  -4.6164  -0.0482
 08X  H123  H  HCH2  0   0.310  -2.2311  -2.5251   0.2959
 08X  H223  H  HCH2  0   0.253  -2.4634  -2.7710   2.0110
 08X  H122  H  HCH2  0   0.224  -1.2275  -4.8276   1.9821
 08X  H222  H  HCH2  0   0.227  -1.5779  -5.1154   0.2849
 08X  HN21  H  HNH1  0   0.392   0.5478  -3.4972   1.4407
 08X  H135  H  HNH2  0   0.396  -3.0209  -5.7643   2.2240
 08X  H235  H  HNH2  0   0.379  -4.3568  -5.9394   3.2714
 08X  H01   H  HCR6  0   0.234  -8.6026   4.0598   4.0454

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
 08X  C01  C02   aromatic  1.388  0.020  1.388
 08X  C01  H01   single    0.930  0.020  1.080
 08X  C02  C03   aromatic  1.387  0.020  1.387
 08X  C02  H02   single    0.930  0.020  1.080
 08X  C03  H03   single    0.930  0.020  1.080
 08X  C04  C07   single    1.465  0.020  1.465
 08X  C04  C03   aromatic  1.398  0.020  1.398
 08X  C05  C04   aromatic  1.398  0.020  1.398
 08X  C05  H05   single    0.930  0.020  1.080
 08X  C06  C05   aromatic  1.386  0.020  1.386
 08X  C06  C01   aromatic  1.391  0.020  1.391
 08X  C06  H06   single    0.930  0.020  1.080
 08X  C08  C07   double    1.334  0.020  1.334
 08X  C08  C09   single    1.493  0.020  1.493
 08X  C09  C10   single    1.548  0.020  1.548
 08X  C09  H109  single    0.970  0.020  1.090
 08X  C09  H209  single    0.970  0.020  1.090
 08X  C10  H10   single    0.970  0.020  1.090
 08X  C11  C10   single    1.537  0.020  1.537
 08X  C11  N13   single    1.345  0.020  1.345
 08X  O12  C11   double    1.218  0.020  1.218
 08X  N13  C14   single    1.438  0.020  1.438
 08X  N13  HN13  single    0.890  0.020  1.040
 08X  C14  H14   single    0.970  0.020  1.090
 08X  C15  C14   single    1.531  0.020  1.531
 08X  C15  N17   single    1.342  0.020  1.342
 08X  O16  C15   double    1.219  0.020  1.219
 08X  N17  HN17  single    0.860  0.020  1.020
 08X  C18  C19   single    1.536  0.020  1.536
 08X  C18  N17   single    1.447  0.020  1.447
 08X  C18  H18   single    0.970  0.020  1.090
 08X  C19  N21   single    1.340  0.020  1.340
 08X  O20  C19   double    1.221  0.020  1.221
 08X  N21  C22   single    1.445  0.020  1.445
 08X  N21  HN21  single    0.860  0.020  1.020
 08X  C22  H122  single    0.970  0.020  1.090
 08X  C22  H222  single    0.970  0.020  1.090
 08X  C23  C22   single    1.535  0.020  1.535
 08X  C23  H123  single    0.970  0.020  1.090
 08X  C23  H223  single    0.970  0.020  1.090
 08X  C24  C23   single    1.543  0.020  1.543
 08X  C24  H24   single    0.970  0.020  1.090
 08X  N25  C24   single    1.442  0.020  1.442
 08X  N25  HN25  single    0.860  0.020  1.020
 08X  C26  N25   single    1.340  0.020  1.340
 08X  O27  C26   double    1.220  0.020  1.220
 08X  C28  C26   single    1.501  0.020  1.501
 08X  C28  H28   single    0.930  0.020  1.080
 08X  C29  C28   double    1.328  0.020  1.328
 08X  C29  C30   single    1.483  0.020  1.483
 08X  C29  H29   single    0.930  0.020  1.080
 08X  C30  O31   double    1.221  0.020  1.221
 08X  N32  C30   single    1.347  0.020  1.347
 08X  N32  C10   single    1.441  0.020  1.441
 08X  N32  HN32  single    0.890  0.020  1.040
 08X  C33  N35   single    1.345  0.020  1.345
 08X  C33  C24   single    1.533  0.020  1.533
 08X  O34  C33   double    1.217  0.020  1.217
 08X  N35  H135  single    0.860  0.020  1.020
 08X  N35  H235  single    0.860  0.020  1.020
 08X  C36  C37   single    1.522  0.020  1.522
 08X  C36  C18   single    1.530  0.020  1.530
 08X  C36  H136  single    0.970  0.020  1.090
 08X  C36  H236  single    0.970  0.020  1.090
 08X  C37  H137  single    0.970  0.020  1.090
 08X  C37  H237  single    0.970  0.020  1.090
 08X  C38  C37   single    1.520  0.020  1.520
 08X  C38  H138  single    0.970  0.020  1.090
 08X  C38  H238  single    0.970  0.020  1.090
 08X  N39  C38   single    1.447  0.020  1.447
 08X  N39  HN39  single    0.860  0.020  1.020
 08X  C40  N39   single    1.333  0.020  1.333
 08X  C40  O41   double    1.224  0.020  1.224
 08X  C42  C40   single    1.502  0.020  1.502
 08X  C43  C42   aromatic  1.390  0.020  1.390
 08X  C43  H43   single    0.930  0.020  1.080
 08X  N44  C43   aromatic  1.326  0.020  1.326
 08X  C45  N44   aromatic  1.324  0.020  1.324
 08X  C45  C46   aromatic  1.390  0.020  1.390
 08X  C45  H45   single    0.930  0.020  1.080
 08X  C46  N47   aromatic  1.321  0.020  1.321
 08X  C46  H46   single    0.930  0.020  1.080
 08X  N47  C42   aromatic  1.327  0.020  1.327
 08X  C48  C14   single    1.534  0.020  1.534
 08X  C48  H148  single    0.970  0.020  1.090
 08X  C48  H248  single    0.970  0.020  1.090
 08X  C49  C48   single    1.526  0.020  1.526
 08X  C49  H49   single    0.970  0.020  1.090
 08X  C50  C49   single    1.530  0.020  1.530
 08X  C50  H150  single    0.970  0.020  1.090
 08X  C50  H250  single    0.970  0.020  1.090
 08X  C51  C50   single    1.525  0.020  1.525
 08X  C51  H151  single    0.970  0.020  1.090
 08X  C51  H251  single    0.970  0.020  1.090
 08X  C52  C51   single    1.525  0.020  1.525
 08X  C52  C53   single    1.525  0.020  1.525
 08X  C52  H152  single    0.970  0.020  1.090
 08X  C52  H252  single    0.970  0.020  1.090
 08X  C53  C54   single    1.526  0.020  1.526
 08X  C53  H153  single    0.970  0.020  1.090
 08X  C53  H253  single    0.970  0.020  1.090
 08X  C54  C49   single    1.528  0.020  1.528
 08X  C54  H154  single    0.970  0.020  1.090
 08X  C54  H254  single    0.970  0.020  1.090
 08X  C07  H107  single    0.930  0.020  1.080
 08X  C08  H108  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
 08X  N25   C26  C28   114.03  3.000
 08X  C28   C26  O27   121.14  3.000
 08X  N25   C26  O27   124.67  3.000
 08X  H28   C28  C29   119.31  3.000
 08X  C29   C28  C26   125.32  3.000
 08X  H28   C28  C26   115.27  3.000
 08X  H29   C29  C30   118.58  3.000
 08X  H29   C29  C28   119.58  3.000
 08X  C30   C29  C28   121.77  3.000
 08X  N32   C30  O31   122.28  3.000
 08X  N32   C30  C29   115.10  3.000
 08X  O31   C30  C29   122.60  3.000
 08X  H01   C01  C06   120.16  3.000
 08X  C06   C01  C02   119.52  3.000
 08X  H01   C01  C02   120.32  3.000
 08X  H02   C02  C03   119.78  3.000
 08X  H02   C02  C01   120.12  3.000
 08X  C03   C02  C01   120.10  3.000
 08X  H03   C03  C04   118.98  3.000
 08X  C04   C03  C02   120.94  3.000
 08X  H03   C03  C02   120.08  3.000
 08X  C07   C04  C05   123.10  3.000
 08X  C05   C04  C03   118.39  3.000
 08X  C07   C04  C03   118.51  3.000
 08X  H05   C05  C06   119.30  3.000
 08X  C06   C05  C04   120.67  3.000
 08X  H05   C05  C04   120.03  3.000
 08X  H06   C06  C05   119.69  3.000
 08X  H06   C06  C01   119.92  3.000
 08X  C05   C06  C01   120.38  3.000
 08X  H107  C07  C08   118.08  3.000
 08X  H107  C07  C04   114.95  3.000
 08X  C08   C07  C04   126.91  3.000
 08X  H108  C08  C09   116.90  3.000
 08X  H108  C08  C07   120.62  3.000
 08X  C09   C08  C07   122.40  3.000
 08X  H209  C09  H109  107.93  3.000
 08X  H209  C09  C10   109.76  3.000
 08X  H109  C09  C10   108.44  3.000
 08X  H209  C09  C08   109.48  3.000
 08X  H109  C09  C08   109.35  3.000
 08X  C10   C09  C08   111.79  3.000
 08X  H10   C10  N32   106.18  3.000
 08X  N32   C10  C11   109.31  3.000
 08X  H10   C10  C11   105.91  3.000
 08X  N32   C10  C09   112.02  3.000
 08X  C11   C10  C09   114.56  3.000
 08X  H10   C10  C09   108.34  3.000
 08X  N13   C11  O12   123.44  3.000
 08X  O12   C11  C10   120.79  3.000
 08X  N13   C11  C10   115.64  3.000
 08X  HN32  N32  C10   117.44  3.000
 08X  HN32  N32  C30   118.93  3.000
 08X  C10   N32  C30   120.42  3.000
 08X  HN13  N13  C14   115.04  3.000
 08X  HN13  N13  C11   118.18  3.000
 08X  C14   N13  C11   123.16  3.000
 08X  H14   C14  C48   109.74  3.000
 08X  C48   C14  C15   109.12  3.000
 08X  H14   C14  C15   109.09  3.000
 08X  C48   C14  N13   111.48  3.000
 08X  C15   C14  N13   109.14  3.000
 08X  H14   C14  N13   108.23  3.000
 08X  N17   C15  O16   122.64  3.000
 08X  O16   C15  C14   122.06  3.000
 08X  N17   C15  C14   115.24  3.000
 08X  H248  C48  H148  106.33  3.000
 08X  H248  C48  C49   109.14  3.000
 08X  H148  C48  C49   108.87  3.000
 08X  C49   C48  C14   114.85  3.000
 08X  H248  C48  C14   108.29  3.000
 08X  H148  C48  C14   109.02  3.000
 08X  H49   C49  C54   107.86  3.000
 08X  C54   C49  C50   110.33  3.000
 08X  H49   C49  C50   107.67  3.000
 08X  C54   C49  C48   112.97  3.000
 08X  C50   C49  C48   109.66  3.000
 08X  H49   C49  C48   108.17  3.000
 08X  H250  C50  H150  106.44  3.000
 08X  H250  C50  C51   109.23  3.000
 08X  H150  C50  C51   110.21  3.000
 08X  C51   C50  C49   112.10  3.000
 08X  H250  C50  C49   109.00  3.000
 08X  H150  C50  C49   109.68  3.000
 08X  H251  C51  H151  106.43  3.000
 08X  H251  C51  C52   110.40  3.000
 08X  H151  C51  C52   109.34  3.000
 08X  C52   C51  C50   111.17  3.000
 08X  H251  C51  C50   110.01  3.000
 08X  H151  C51  C50   109.36  3.000
 08X  H252  C52  H152  106.52  3.000
 08X  H252  C52  C53   109.24  3.000
 08X  H152  C52  C53   110.31  3.000
 08X  H252  C52  C51   109.23  3.000
 08X  H152  C52  C51   110.43  3.000
 08X  C53   C52  C51   111.00  3.000
 08X  H253  C53  H153  106.39  3.000
 08X  H253  C53  C54   109.89  3.000
 08X  H153  C53  C54   109.14  3.000
 08X  H253  C53  C52   110.29  3.000
 08X  H153  C53  C52   109.26  3.000
 08X  C54   C53  C52   111.72  3.000
 08X  H254  C54  H154  106.56  3.000
 08X  H254  C54  C53   109.12  3.000
 08X  H154  C54  C53   109.52  3.000
 08X  H254  C54  C49   110.70  3.000
 08X  H154  C54  C49   109.11  3.000
 08X  C53   C54  C49   111.69  3.000
 08X  N21   C19  C18   118.01  3.000
 08X  N21   C19  O20   122.68  3.000
 08X  C18   C19  O20   119.24  3.000
 08X  H18   C18  C36   107.23  3.000
 08X  C36   C18  N17   113.18  3.000
 08X  H18   C18  N17   105.65  3.000
 08X  C36   C18  C19   116.76  3.000
 08X  H18   C18  C19   104.65  3.000
 08X  N17   C18  C19   108.44  3.000
 08X  HN17  N17  C18   118.51  3.000
 08X  C18   N17  C15   121.72  3.000
 08X  HN17  N17  C15   119.66  3.000
 08X  H236  C36  H136  107.28  3.000
 08X  H236  C36  C37   109.15  3.000
 08X  H136  C36  C37   109.12  3.000
 08X  H236  C36  C18   107.99  3.000
 08X  H136  C36  C18   110.92  3.000
 08X  C37   C36  C18   112.23  3.000
 08X  H237  C37  H137  106.87  3.000
 08X  H237  C37  C38   109.05  3.000
 08X  H137  C37  C38   109.52  3.000
 08X  C38   C37  C36   111.52  3.000
 08X  H237  C37  C36   109.45  3.000
 08X  H137  C37  C36   110.31  3.000
 08X  H238  C38  H138  107.03  3.000
 08X  H238  C38  N39   109.26  3.000
 08X  H138  C38  N39   110.17  3.000
 08X  N39   C38  C37   110.16  3.000
 08X  H238  C38  C37   110.30  3.000
 08X  H138  C38  C37   109.87  3.000
 08X  HN39  N39  C40   117.42  3.000
 08X  C40   N39  C38   123.71  3.000
 08X  HN39  N39  C38   118.66  3.000
 08X  C42   C40  O41   120.72  3.000
 08X  C42   C40  N39   114.54  3.000
 08X  O41   C40  N39   124.74  3.000
 08X  C43   C42  N47   121.25  3.000
 08X  N47   C42  C40   118.53  3.000
 08X  C43   C42  C40   120.21  3.000
 08X  C46   N47  C42   117.49  3.000
 08X  H46   C46  C45   121.00  3.000
 08X  H46   C46  N47   117.87  3.000
 08X  C45   C46  N47   121.14  3.000
 08X  H45   C45  N44   117.75  3.000
 08X  H45   C45  C46   120.58  3.000
 08X  N44   C45  C46   121.67  3.000
 08X  C43   N44  C45   117.07  3.000
 08X  H43   C43  N44   117.50  3.000
 08X  N44   C43  C42   121.39  3.000
 08X  H43   C43  C42   121.12  3.000
 08X  HN25  N25  C24   117.28  3.000
 08X  HN25  N25  C26   118.09  3.000
 08X  C24   N25  C26   124.31  3.000
 08X  H24   C24  C23   107.20  3.000
 08X  H24   C24  C33   106.02  3.000
 08X  C23   C24  C33   115.17  3.000
 08X  C33   C24  N25   110.20  3.000
 08X  H24   C24  N25   104.91  3.000
 08X  C23   C24  N25   112.55  3.000
 08X  N35   C33  O34   122.64  3.000
 08X  O34   C33  C24   122.40  3.000
 08X  N35   C33  C24   114.95  3.000
 08X  H223  C23  H123  106.66  3.000
 08X  H223  C23  C22   110.28  3.000
 08X  H123  C23  C22   108.32  3.000
 08X  H223  C23  C24   110.91  3.000
 08X  H123  C23  C24   106.21  3.000
 08X  C22   C23  C24   114.09  3.000
 08X  H222  C22  H122  107.21  3.000
 08X  H222  C22  N21   108.22  3.000
 08X  H122  C22  N21   106.42  3.000
 08X  H222  C22  C23   110.29  3.000
 08X  H122  C22  C23   111.48  3.000
 08X  N21   C22  C23   112.97  3.000
 08X  HN21  N21  C22   117.78  3.000
 08X  HN21  N21  C19   119.81  3.000
 08X  C22   N21  C19   121.46  3.000
 08X  H235  N35  H135  115.99  3.000
 08X  H235  N35  C33   119.04  3.000
 08X  H135  N35  C33   122.37  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
 08X  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 08X  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 08X  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 08X  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 08X  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 08X  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 08X  CONST_07  C45   N44  C43  C42     0.00   0.0  0
 08X  CONST_08  C45   C46  N47  C42     0.00   0.0  0
 08X  CONST_09  N44   C45  C46  N47     0.00   0.0  0
 08X  CONST_10  N44   C43  C42  N47     0.00   0.0  0
 08X  CONST_11  C43   N44  C45  C46     0.00   0.0  0
 08X  CONST_12  C43   C42  N47  C46     0.00   0.0  0
 08X  CONST_13  C24   N25  C26  C28   180.00   0.0  0
 08X  CONST_16  C14   N13  C11  C10   180.00   0.0  0
 08X  CONST_17  C18   N17  C15  C14   180.00   0.0  0
 08X  CONST_18  C22   N21  C19  C18   180.00   0.0  0
 08X  CONST_19  C07   C04  C03  C02   180.00   0.0  0
 08X  CONST_20  C07   C04  C05  C06   180.00   0.0  0
 08X  CONST_21  N44   C43  C42  C40   180.00   0.0  0
 08X  CONST_22  C46   N47  C42  C40   180.00   0.0  0
 08X  CONST_23  C24   N25  C26  O27     0.00   0.0  0
 08X  CONST_24  C10   N32  C30  O31     0.00   0.0  0
 08X  CONST_25  C14   N13  C11  O12     0.00   0.0  0
 08X  CONST_26  C18   N17  C15  O16     0.00   0.0  0
 08X  CONST_27  C22   N21  C19  O20     0.00   0.0  0
 08X  CONST_28  H03   C03  C02  C01   180.00   0.0  0
 08X  CONST_29  H05   C05  C06  C01   180.00   0.0  0
 08X  CONST_30  H06   C06  C01  C02   180.00   0.0  0
 08X  CONST_31  H01   C01  C02  C03   180.00   0.0  0
 08X  CONST_32  H02   C02  C03  C04   180.00   0.0  0
 08X  CONST_33  H46   C46  N47  C42   180.00   0.0  0
 08X  CONST_34  H45   C45  C46  N47   180.00   0.0  0
 08X  CONST_35  H43   C43  C42  N47   180.00   0.0  0
 08X  CONST_36  HN25  N25  C26  C28     0.00   0.0  0
 08X  CONST_37  HN32  N32  C30  C29     0.00   0.0  0
 08X  CONST_38  HN13  N13  C11  C10     0.00   0.0  0
 08X  CONST_39  HN17  N17  C15  C14     0.00   0.0  0
 08X  CONST_40  HN21  N21  C19  C18     0.00   0.0  0
 08X  CONST_41  C42   C40  N39  C38   180.00   0.0  0
 08X  CONST_42  HN39  N39  C40  C42     0.00   0.0  0
 08X  CONST_43  H135  N35  C33  C24     0.00   0.0  0
 08X  CONST_44  H235  N35  C33  C24   180.00   0.0  0
 08X  CONST_45  O41   C40  N39  C38     0.00   0.0  0
 08X  Var_01    C30   C29  C28  C26     1.09   0.0  0
 08X  Var_02    N25   C26  C28  C29   -97.04  30.0  1
 08X  Var_03    C52   C51  C50  C49   -55.65  30.0  1
 08X  Var_04    C52   C53  C54  C49    55.34  30.0  1
 08X  Var_05    C53   C52  C51  C50    54.96  30.0  1
 08X  Var_06    C54   C53  C52  C51   -55.06  30.0  1
 08X  Var_07    C23   C22  N21  C19   -76.32  30.0  1
 08X  Var_08    N21   C22  C23  C24   151.33  30.0  1
 08X  Var_09    H28   C28  C29  C30   177.41   0.0  0
 08X  Var_10    C08   C07  C04  C03   161.74  30.0  2
 08X  Var_11    C43   C42  C40  N39  -178.89  30.0  2
 08X  Var_12    C09   C08  C07  C04  -176.75   0.0  2
 08X  Var_13    C10   C09  C08  C07   104.27  30.0  3
 08X  Var_14    C38   C37  C36  C18  -176.01  30.0  3
 08X  Var_15    N39   C38  C37  C36  -173.13  30.0  1
 08X  Var_16    C40   N39  C38  C37  -163.70  30.0  2

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
 08X  chir_01  C10  C09  C11  N32  negativ
 08X  chir_02  C14  N13  C15  C48  positiv
 08X  chir_03  C49  C48  C50  C54  negativ
 08X  chir_04  C18  N17  C19  C36  positiv
 08X  chir_05  C24  N25  C23  C33  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
 08X  plan-1   C01   0.020
 08X  plan-1   C02   0.020
 08X  plan-1   C03   0.020
 08X  plan-1   C04   0.020
 08X  plan-1   C05   0.020
 08X  plan-1   C06   0.020
 08X  plan-1   C07   0.020
 08X  plan-1   H02   0.020
 08X  plan-1   H03   0.020
 08X  plan-1   H05   0.020
 08X  plan-1   H06   0.020
 08X  plan-1   H01   0.020
 08X  plan-2   C24   0.020
 08X  plan-2   C33   0.020
 08X  plan-2   O34   0.020
 08X  plan-2   N35   0.020
 08X  plan-2   H135  0.020
 08X  plan-2   H235  0.020
 08X  plan-3   C26   0.020
 08X  plan-3   O27   0.020
 08X  plan-3   C28   0.020
 08X  plan-3   N25   0.020
 08X  plan-3   C24   0.020
 08X  plan-3   HN25  0.020
 08X  plan-4   C04   0.020
 08X  plan-4   C07   0.020
 08X  plan-4   C08   0.020
 08X  plan-4   C09   0.020
 08X  plan-4   H107  0.020
 08X  plan-4   H108  0.020
 08X  plan-5   C40   0.020
 08X  plan-5   C42   0.020
 08X  plan-5   N47   0.020
 08X  plan-5   C46   0.020
 08X  plan-5   C45   0.020
 08X  plan-5   N44   0.020
 08X  plan-5   C43   0.020
 08X  plan-5   H46   0.020
 08X  plan-5   H45   0.020
 08X  plan-5   H43   0.020
 08X  plan-6   C26   0.020
 08X  plan-6   C28   0.020
 08X  plan-6   C29   0.020
 08X  plan-6   C30   0.020
 08X  plan-6   O31   0.020
 08X  plan-6   C10   0.020
 08X  plan-6   N32   0.020
 08X  plan-6   H28   0.020
 08X  plan-6   H29   0.020
 08X  plan-6   HN32  0.020
 08X  plan-7   C10   0.020
 08X  plan-7   C11   0.020
 08X  plan-7   O12   0.020
 08X  plan-7   N13   0.020
 08X  plan-7   C14   0.020
 08X  plan-7   HN13  0.020
 08X  plan-8   C14   0.020
 08X  plan-8   C15   0.020
 08X  plan-8   O16   0.020
 08X  plan-8   C18   0.020
 08X  plan-8   N17   0.020
 08X  plan-8   HN17  0.020
 08X  plan-9   C19   0.020
 08X  plan-9   O20   0.020
 08X  plan-9   C18   0.020
 08X  plan-9   C22   0.020
 08X  plan-9   N21   0.020
 08X  plan-9   HN21  0.020
 08X  plan-10  C38   0.020
 08X  plan-10  N39   0.020
 08X  plan-10  C40   0.020
 08X  plan-10  O41   0.020
 08X  plan-10  C42   0.020
 08X  plan-10  HN39  0.020

