# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 04:47:37 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: (5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
#
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
 XA4  XA4  "(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one"
  ligand  78  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XA4
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
 XA4  C18  C  CR15  0  -0.061  -2.0522  52.3771  -26.3021
 XA4  C16  C  CH3   0  -0.524  -4.2290  49.8035  -25.4217
 XA4  C14  C  CH2   0  -0.300  -0.2615  49.9510  -19.3371
 XA4  C12  C  CH1   0  -0.258  -1.6777  50.4308  -19.6504
 XA4  C10  C  CH2   0  -0.474  -3.5766  49.9462  -21.3242
 XA4  C11  C  CH2   0  -0.433  -2.3502  49.4168  -20.5807
 XA4  N19  N  N     0  -0.457   0.0131  53.9686  -25.0978
 XA4  C20  C  CR6   0   0.243   0.9905  54.7219  -24.6030
 XA4  C21  C  CH3   0  -0.719   1.5183  55.8055  -25.4943
 XA4  C22  C  CR16  0  -0.381   1.4948  54.5289  -23.3216
 XA4  C24  C  CR5   0   0.748   1.1129  52.0018  -19.2596
 XA4  C26  C  CR56  0   0.341   0.8454  50.9724  -17.2938
 XA4  C27  C  CR16  0  -0.344   0.4759  50.1501  -16.2464
 XA4  C28  C  CR6   0   0.075   0.9321  50.4783  -14.9718
 XA4  C29  C  CH2   0  -0.326   0.5323  49.6185  -13.8003
 XA4  N30  N  NT    0  -0.418  -0.8951  49.3743  -13.7692
 XA4  C31  C  CH2   0  -0.282  -1.6542  50.5859  -13.5213
 XA4  C02  C  C     0   0.466   1.4632  53.3016  -21.1370
 XA4  C03  C  CR6   0   0.056   0.9721  53.5040  -22.5426
 XA4  C04  C  CR16  0  -0.415  -0.0338  52.7117  -23.0743
 XA4  C05  C  CR6   0   0.238  -0.5005  52.9832  -24.3604
 XA4  C06  C  CR5   0  -0.202  -1.5756  52.2199  -24.9846
 XA4  C07  C  CR5   0   0.549  -2.3615  51.1888  -24.4872
 XA4  C09  C  CH2   0  -0.199  -3.3007  51.0489  -22.3246
 XA4  C32  C  CH2   0  -0.281  -3.1418  50.2992  -13.5665
 XA4  C35  C  CH2   0  -0.282  -2.7375  48.0758  -12.8396
 XA4  C36  C  CH2   0  -0.284  -1.2482  48.3604  -12.7945
 XA4  C37  C  CR16  0  -0.326   1.7422  51.6009  -14.7831
 XA4  C38  C  CR16  0  -0.295   2.1194  52.4267  -15.8354
 XA4  C39  C  CR56  0   0.306   1.6509  52.0965  -17.0922
 XA4  N15  N  NR5   0  -0.301  -3.2010  50.8143  -25.4727
 XA4  N17  N  N     0  -0.287  -3.0228  51.5362  -26.5821
 XA4  N23  N  N     0  -0.587   0.9238  52.2256  -20.5381
 XA4  N25  N  NR5   0  -0.586   0.5440  50.9360  -18.6409
 XA4  N33  N  NT    0  -0.409  -3.4985  49.2844  -12.5966
 XA4  N40  N  NR15  0  -0.725   1.7996  52.6955  -18.3247
 XA4  O08  O  O2    0  -0.483  -2.3645  50.5635  -23.3087
 XA4  H1   H  HCR5  0   0.257  -1.7040  53.0778  -27.0451
 XA4  H2   H  HCH3  0   0.269  -4.2344  49.2545  -26.3597
 XA4  H3   H  HCH3  0   0.263  -4.0243  49.1095  -24.6112
 XA4  H4   H  HCH3  0   0.259  -5.2089  50.2527  -25.2641
 XA4  H5   H  HCH2  0   0.268  -0.2864  49.0490  -18.7232
 XA4  H6   H  HCH2  0   0.271   0.2579  49.6949  -20.2604
 XA4  H7   H  HCH3  0   0.234  -2.0272  51.4289  -17.7443
 XA4  H8   H  HCH3  0   0.239  -3.4943  51.0076  -18.6040
 XA4  H9   H  HCH3  0   0.220  -2.5662  49.7480  -17.7923
 XA4  H10  H  HCH1  0   0.245  -1.5803  51.3823  -20.1814
 XA4  H11  H  HCH2  0   0.240  -4.3124  50.3381  -20.6170
 XA4  H12  H  HCH2  0   0.246  -4.0681  49.1183  -21.8417
 XA4  H13  H  HCH2  0   0.234  -2.6495  48.5401  -19.9980
 XA4  H14  H  HCH2  0   0.233  -1.6255  49.0498  -21.3132
 XA4  H15  H  HCH3  0   0.249   1.8877  55.3884  -26.4319
 XA4  H16  H  HCH3  0   0.250   0.7286  56.5143  -25.7472
 XA4  H17  H  HCH3  0   0.243   2.3302  56.3573  -25.0240
 XA4  H18  H  HCR6  0   0.255   2.2792  55.1686  -22.9410
 XA4  H19  H  HCR6  0   0.265  -0.1690  49.2941  -16.3964
 XA4  H20  H  HCH2  0   0.251   1.0363  48.6496  -13.8750
 XA4  H21  H  HCH2  0   0.214   0.8932  50.0841  -12.8682
 XA4  H23  H  HCH2  0   0.192  -1.3959  51.0264  -12.5427
 XA4  H24  H  HCH2  0   0.241  -1.4151  51.3307  -14.2828
 XA4  H25  H  HCR6  0   0.271  -0.4411  51.9009  -22.4904
 XA4  H26  H  HCH2  0   0.242  -2.8809  51.9392  -21.8467
 XA4  H27  H  HCH2  0   0.254  -4.2333  51.3450  -22.8131
 XA4  H28  H  HCH2  0   0.234  -3.6903  51.2177  -13.3436
 XA4  H29  H  HCH2  0   0.186  -3.4171  49.9967  -14.5929
 XA4  H30  H  HCH3  0   0.231  -5.4626  49.9480  -12.3569
 XA4  H31  H  HCH3  0   0.190  -5.2991  48.6460  -13.5465
 XA4  H32  H  HCH3  0   0.231  -5.1633  48.2960  -11.8160
 XA4  H33  H  HCH2  0   0.187  -2.9896  47.6279  -13.8171
 XA4  H34  H  HCH2  0   0.234  -2.9838  47.3361  -12.0739
 XA4  H35  H  HCH2  0   0.236  -0.7008  47.4417  -13.0188
 XA4  H36  H  HCH2  0   0.191  -0.9702  48.6654  -11.7712
 XA4  H37  H  HCR6  0   0.254   2.0770  51.8433  -13.7822
 XA4  H38  H  HCR6  0   0.271   2.7394  53.2980  -15.6725
 XA4  H22  H  HNR5  0   0.430   2.3200  53.5322  -18.5428
 XA4  O01  O  O     0  -0.483   2.2622  54.1003  -20.6500
 XA4  C13  C  CH3   0  -0.665  -2.4835  50.6667  -18.3779
 XA4  C34  C  CH3   0  -0.515  -4.9198  49.0295  -12.5861

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
 XA4  N17  C18  aromatic  1.314  0.020  1.314
 XA4  N17  N15  aromatic  1.335  0.020  1.335
 XA4  C18  C06  single    1.410  0.020  1.410
 XA4  C16  N15  single    1.443  0.020  1.443
 XA4  N15  C07  single    1.348  0.020  1.348
 XA4  C06  C07  aromatic  1.389  0.020  1.389
 XA4  C06  C05  aromatic  1.459  0.020  1.459
 XA4  N19  C05  single    1.334  0.020  1.334
 XA4  N19  C20  aromatic  1.330  0.020  1.330
 XA4  C21  C20  single    1.499  0.020  1.499
 XA4  C07  O08  single    1.334  0.020  1.334
 XA4  C05  C04  aromatic  1.395  0.020  1.395
 XA4  C20  C22  aromatic  1.390  0.020  1.390
 XA4  O08  C09  single    1.442  0.020  1.442
 XA4  C04  C03  aromatic  1.386  0.020  1.386
 XA4  C22  C03  single    1.389  0.020  1.389
 XA4  C09  C10  single    1.514  0.020  1.514
 XA4  C03  C02  single    1.503  0.020  1.503
 XA4  C10  C11  single    1.529  0.020  1.529
 XA4  C02  O01  double    1.230  0.020  1.230
 XA4  C02  N23  single    1.344  0.020  1.344
 XA4  C11  C12  single    1.532  0.020  1.532
 XA4  N23  C24  double    1.312  0.020  1.312
 XA4  C12  C14  single    1.528  0.020  1.528
 XA4  C12  C13  single    1.525  0.020  1.525
 XA4  C14  N25  single    1.450  0.020  1.450
 XA4  C24  N25  single    1.357  0.020  1.357
 XA4  C24  N40  single    1.352  0.020  1.352
 XA4  N25  C26  single    1.381  0.020  1.381
 XA4  N40  C39  single    1.378  0.020  1.378
 XA4  C26  C39  aromatic  1.398  0.020  1.398
 XA4  C26  C27  aromatic  1.382  0.020  1.382
 XA4  C39  C38  aromatic  1.381  0.020  1.381
 XA4  C27  C28  aromatic  1.393  0.020  1.393
 XA4  C38  C37  aromatic  1.390  0.020  1.390
 XA4  C28  C37  aromatic  1.397  0.020  1.397
 XA4  C28  C29  single    1.507  0.020  1.507
 XA4  C29  N30  single    1.448  0.020  1.448
 XA4  N30  C36  single    1.450  0.020  1.450
 XA4  N30  C31  single    1.451  0.020  1.451
 XA4  C36  C35  single    1.517  0.020  1.517
 XA4  C31  C32  single    1.516  0.020  1.516
 XA4  C35  N33  single    1.449  0.020  1.449
 XA4  C32  N33  single    1.448  0.020  1.448
 XA4  N33  C34  single    1.444  0.020  1.444
 XA4  C18  H1   single    0.930  0.020  1.080
 XA4  C16  H2   single    0.970  0.020  1.090
 XA4  C16  H3   single    0.970  0.020  1.090
 XA4  C16  H4   single    0.970  0.020  1.090
 XA4  C14  H5   single    0.970  0.020  1.090
 XA4  C14  H6   single    0.970  0.020  1.090
 XA4  C13  H7   single    0.970  0.020  1.090
 XA4  C13  H8   single    0.970  0.020  1.090
 XA4  C13  H9   single    0.970  0.020  1.090
 XA4  C12  H10  single    0.970  0.020  1.090
 XA4  C10  H11  single    0.970  0.020  1.090
 XA4  C10  H12  single    0.970  0.020  1.090
 XA4  C11  H13  single    0.970  0.020  1.090
 XA4  C11  H14  single    0.970  0.020  1.090
 XA4  C21  H15  single    0.970  0.020  1.090
 XA4  C21  H16  single    0.970  0.020  1.090
 XA4  C21  H17  single    0.970  0.020  1.090
 XA4  C22  H18  single    0.930  0.020  1.080
 XA4  C27  H19  single    0.930  0.020  1.080
 XA4  C29  H20  single    0.970  0.020  1.090
 XA4  C29  H21  single    0.970  0.020  1.090
 XA4  C31  H23  single    0.970  0.020  1.090
 XA4  C31  H24  single    0.970  0.020  1.090
 XA4  C04  H25  single    0.930  0.020  1.080
 XA4  C09  H26  single    0.970  0.020  1.090
 XA4  C09  H27  single    0.970  0.020  1.090
 XA4  C32  H28  single    0.970  0.020  1.090
 XA4  C32  H29  single    0.970  0.020  1.090
 XA4  C34  H30  single    0.970  0.020  1.090
 XA4  C34  H31  single    0.970  0.020  1.090
 XA4  C34  H32  single    0.970  0.020  1.090
 XA4  C35  H33  single    0.970  0.020  1.090
 XA4  C35  H34  single    0.970  0.020  1.090
 XA4  C36  H35  single    0.970  0.020  1.090
 XA4  C36  H36  single    0.970  0.020  1.090
 XA4  C37  H37  single    0.930  0.020  1.080
 XA4  C38  H38  single    0.930  0.020  1.080
 XA4  N40  H22  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
 XA4  H1   C18  N17  120.47  3.000
 XA4  H1   C18  C06  127.36  3.000
 XA4  N17  C18  C06  112.17  3.000
 XA4  H4   C16  H3   108.96  3.000
 XA4  H4   C16  H2   109.18  3.000
 XA4  H3   C16  H2   108.79  3.000
 XA4  H4   C16  N15  110.93  3.000
 XA4  H3   C16  N15  109.86  3.000
 XA4  H2   C16  N15  109.08  3.000
 XA4  H6   C14  H5   107.05  3.000
 XA4  H6   C14  N25  107.54  3.000
 XA4  H5   C14  N25  107.69  3.000
 XA4  H6   C14  C12  109.99  3.000
 XA4  H5   C14  C12  110.72  3.000
 XA4  N25  C14  C12  113.58  3.000
 XA4  H10  C12  C11  108.67  3.000
 XA4  H10  C12  C13  108.51  3.000
 XA4  C11  C12  C13  112.17  3.000
 XA4  H10  C12  C14  106.87  3.000
 XA4  C13  C12  C14  111.55  3.000
 XA4  C11  C12  C14  108.89  3.000
 XA4  H12  C10  H11  105.97  3.000
 XA4  H12  C10  C09  108.71  3.000
 XA4  H11  C10  C09  106.79  3.000
 XA4  H12  C10  C11  109.19  3.000
 XA4  H11  C10  C11  110.45  3.000
 XA4  C09  C10  C11  115.30  3.000
 XA4  H14  C11  H13  105.60  3.000
 XA4  H14  C11  C10  108.78  3.000
 XA4  H13  C11  C10  108.48  3.000
 XA4  H14  C11  C12  109.75  3.000
 XA4  H13  C11  C12  109.09  3.000
 XA4  C10  C11  C12  114.73  3.000
 XA4  C05  N19  C20  119.73  3.000
 XA4  C22  C20  C21  121.37  3.000
 XA4  C22  C20  N19  122.07  3.000
 XA4  C21  C20  N19  116.55  3.000
 XA4  H17  C21  H16  108.10  3.000
 XA4  H17  C21  H15  108.22  3.000
 XA4  H16  C21  H15  107.13  3.000
 XA4  H17  C21  C20  111.84  3.000
 XA4  H16  C21  C20  110.65  3.000
 XA4  H15  C21  C20  110.73  3.000
 XA4  H18  C22  C03  120.79  3.000
 XA4  H18  C22  C20  120.35  3.000
 XA4  C03  C22  C20  118.86  3.000
 XA4  N40  C24  N25  107.50  3.000
 XA4  N40  C24  N23  131.29  3.000
 XA4  N25  C24  N23  121.18  3.000
 XA4  N25  C26  C39  106.72  3.000
 XA4  C39  C26  C27  121.56  3.000
 XA4  N25  C26  C27  131.71  3.000
 XA4  H19  C27  C28  120.56  3.000
 XA4  H19  C27  C26  121.66  3.000
 XA4  C28  C27  C26  117.76  3.000
 XA4  C37  C28  C29  120.48  3.000
 XA4  C29  C28  C27  119.33  3.000
 XA4  C37  C28  C27  120.18  3.000
 XA4  H21  C29  H20  106.30  3.000
 XA4  H21  C29  N30  112.06  3.000
 XA4  H20  C29  N30  107.82  3.000
 XA4  H21  C29  C28  109.23  3.000
 XA4  H20  C29  C28  109.26  3.000
 XA4  N30  C29  C28  111.98  3.000
 XA4  C36  N30  C31  109.98  3.000
 XA4  C31  N30  C29  112.24  3.000
 XA4  C36  N30  C29  111.86  3.000
 XA4  H24  C31  H23  107.15  3.000
 XA4  H24  C31  C32  108.86  3.000
 XA4  H23  C31  C32  109.37  3.000
 XA4  H24  C31  N30  109.63  3.000
 XA4  H23  C31  N30  111.23  3.000
 XA4  C32  C31  N30  110.51  3.000
 XA4  O01  C02  N23  127.15  3.000
 XA4  N23  C02  C03  113.17  3.000
 XA4  O01  C02  C03  119.68  3.000
 XA4  C04  C03  C02  121.26  3.000
 XA4  C02  C03  C22  120.06  3.000
 XA4  C04  C03  C22  118.65  3.000
 XA4  H25  C04  C05  121.26  3.000
 XA4  H25  C04  C03  119.72  3.000
 XA4  C05  C04  C03  119.02  3.000
 XA4  C06  C05  C04  122.63  3.000
 XA4  C04  C05  N19  121.66  3.000
 XA4  C06  C05  N19  115.71  3.000
 XA4  C07  C06  C05  130.72  3.000
 XA4  C05  C06  C18  126.20  3.000
 XA4  C07  C06  C18  103.07  3.000
 XA4  O08  C07  N15  120.95  3.000
 XA4  O08  C07  C06  131.74  3.000
 XA4  N15  C07  C06  107.27  3.000
 XA4  H27  C09  H26  107.58  3.000
 XA4  H27  C09  O08  109.87  3.000
 XA4  H26  C09  O08  108.83  3.000
 XA4  H27  C09  C10  109.69  3.000
 XA4  H26  C09  C10  111.96  3.000
 XA4  O08  C09  C10  108.90  3.000
 XA4  H29  C32  H28  107.13  3.000
 XA4  H29  C32  N33  111.64  3.000
 XA4  H28  C32  N33  109.19  3.000
 XA4  H29  C32  C31  108.91  3.000
 XA4  H28  C32  C31  109.12  3.000
 XA4  N33  C32  C31  110.75  3.000
 XA4  H34  C35  H33  107.11  3.000
 XA4  H34  C35  N33  109.19  3.000
 XA4  H33  C35  N33  111.52  3.000
 XA4  H34  C35  C36  109.11  3.000
 XA4  H33  C35  C36  109.06  3.000
 XA4  N33  C35  C36  110.75  3.000
 XA4  H36  C36  H35  107.26  3.000
 XA4  H36  C36  C35  109.08  3.000
 XA4  H35  C36  C35  109.15  3.000
 XA4  H36  C36  N30  111.63  3.000
 XA4  H35  C36  N30  109.14  3.000
 XA4  C35  C36  N30  110.50  3.000
 XA4  H37  C37  C38  118.87  3.000
 XA4  H37  C37  C28  118.95  3.000
 XA4  C38  C37  C28  122.18  3.000
 XA4  H38  C38  C39  121.60  3.000
 XA4  H38  C38  C37  121.34  3.000
 XA4  C39  C38  C37  117.05  3.000
 XA4  N40  C39  C38  132.30  3.000
 XA4  C38  C39  C26  121.27  3.000
 XA4  N40  C39  C26  106.43  3.000
 XA4  N17  N15  C07  111.97  3.000
 XA4  C07  N15  C16  127.78  3.000
 XA4  N17  N15  C16  120.21  3.000
 XA4  N15  N17  C18  105.51  3.000
 XA4  C02  N23  C24  120.86  3.000
 XA4  C26  N25  C24  109.42  3.000
 XA4  C26  N25  C14  127.40  3.000
 XA4  C24  N25  C14  123.18  3.000
 XA4  C35  N33  C34  111.78  3.000
 XA4  C34  N33  C32  111.77  3.000
 XA4  C35  N33  C32  110.05  3.000
 XA4  H22  N40  C39  127.53  3.000
 XA4  H22  N40  C24  122.55  3.000
 XA4  C39  N40  C24  109.91  3.000
 XA4  C09  O08  C07  116.51  3.000
 XA4  H9   C13  H8   107.69  3.000
 XA4  H9   C13  H7   107.92  3.000
 XA4  H8   C13  H7   106.84  3.000
 XA4  H9   C13  C12  110.93  3.000
 XA4  H8   C13  C12  111.42  3.000
 XA4  H7   C13  C12  111.82  3.000
 XA4  H32  C34  H31  107.73  3.000
 XA4  H32  C34  H30  107.86  3.000
 XA4  H31  C34  H30  107.75  3.000
 XA4  H32  C34  N33  110.09  3.000
 XA4  H31  C34  N33  113.20  3.000
 XA4  H30  C34  N33  110.03  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
 XA4  CONST_01  C07  N15  N17  C18     0.00   0.0  0
 XA4  CONST_02  N15  C07  C06  C18     0.00   0.0  0
 XA4  CONST_03  N19  C05  C06  C18     0.00   0.0  0
 XA4  CONST_04  C04  C05  C06  C18   180.00   0.0  0
 XA4  CONST_05  C07  C06  C05  N19   180.00   0.0  0
 XA4  CONST_06  C03  C04  C05  N19     0.00   0.0  0
 XA4  CONST_07  C03  C22  C20  N19     0.00   0.0  0
 XA4  CONST_08  C06  C05  N19  C20   180.00   0.0  0
 XA4  CONST_09  C04  C05  N19  C20     0.00   0.0  0
 XA4  CONST_10  C04  C03  C22  C20     0.00   0.0  0
 XA4  CONST_11  C05  N19  C20  C22     0.00   0.0  0
 XA4  CONST_12  C05  C04  C03  C22     0.00   0.0  0
 XA4  CONST_13  C37  C38  C39  C26     0.00   0.0  0
 XA4  CONST_14  C37  C28  C27  C26     0.00   0.0  0
 XA4  CONST_15  C38  C39  C26  C27     0.00   0.0  0
 XA4  CONST_16  C38  C37  C28  C27     0.00   0.0  0
 XA4  CONST_17  C39  C26  C27  C28     0.00   0.0  0
 XA4  CONST_18  C39  C38  C37  C28     0.00   0.0  0
 XA4  CONST_19  C06  C05  C04  C03   180.00   0.0  0
 XA4  CONST_20  C07  C06  C05  C04     0.00   0.0  0
 XA4  CONST_21  N17  C18  C06  C05   180.00   0.0  0
 XA4  CONST_22  N15  C07  C06  C05   180.00   0.0  0
 XA4  CONST_23  N15  N17  C18  C06     0.00   0.0  0
 XA4  CONST_24  N17  N15  C07  C06     0.00   0.0  0
 XA4  CONST_25  N17  C18  C06  C07     0.00   0.0  0
 XA4  CONST_26  C03  C02  N23  C24   180.00   0.0  0
 XA4  CONST_27  N23  C24  N25  C14     0.00   0.0  0
 XA4  CONST_28  N40  C24  N25  C14   180.00   0.0  0
 XA4  CONST_29  C39  C26  N25  C14   180.00   0.0  0
 XA4  CONST_30  C39  C26  N25  C24     0.00   0.0  0
 XA4  CONST_31  C26  C39  N40  C24     0.00   0.0  0
 XA4  CONST_32  N23  C24  N25  C26   180.00   0.0  0
 XA4  CONST_33  N40  C24  N25  C26     0.00   0.0  0
 XA4  CONST_34  N25  C24  N23  C02   180.00   0.0  0
 XA4  CONST_35  N40  C24  N23  C02     0.00   0.0  0
 XA4  CONST_36  N23  C24  N40  C39   180.00   0.0  0
 XA4  CONST_37  N25  C24  N40  C39     0.00   0.0  0
 XA4  CONST_38  N40  C39  C26  N25     0.00   0.0  0
 XA4  CONST_39  C16  N15  N17  C18   180.00   0.0  0
 XA4  CONST_40  C06  C07  N15  C16   180.00   0.0  0
 XA4  CONST_41  O08  C07  N15  C16     0.00   0.0  0
 XA4  CONST_42  C05  N19  C20  C21   180.00   0.0  0
 XA4  CONST_43  C03  C22  C20  C21   180.00   0.0  0
 XA4  CONST_44  C29  C28  C27  C26   180.00   0.0  0
 XA4  CONST_45  C38  C37  C28  C29   180.00   0.0  0
 XA4  CONST_46  O01  C02  N23  C24     0.00   0.0  0
 XA4  CONST_47  H25  C04  C05  N19   180.00   0.0  0
 XA4  CONST_48  H18  C22  C20  N19   180.00   0.0  0
 XA4  CONST_49  H25  C04  C03  C22   180.00   0.0  0
 XA4  CONST_50  H38  C38  C39  C26   180.00   0.0  0
 XA4  CONST_51  H37  C37  C28  C27   180.00   0.0  0
 XA4  CONST_52  H38  C38  C37  C28   180.00   0.0  0
 XA4  CONST_53  H25  C04  C03  C02     0.00   0.0  0
 XA4  CONST_54  H18  C22  C03  C02     0.00   0.0  0
 XA4  CONST_55  H18  C22  C03  C04   180.00   0.0  0
 XA4  CONST_56  H1   C18  C06  C05     0.00   0.0  0
 XA4  CONST_57  H25  C04  C05  C06     0.00   0.0  0
 XA4  CONST_58  H1   C18  C06  C07   180.00   0.0  0
 XA4  CONST_59  H19  C27  C28  C37   180.00   0.0  0
 XA4  CONST_60  H19  C27  C26  C39   180.00   0.0  0
 XA4  CONST_61  H37  C37  C38  C39   180.00   0.0  0
 XA4  CONST_62  H1   C18  N17  N15   180.00   0.0  0
 XA4  CONST_63  H19  C27  C26  N25     0.00   0.0  0
 XA4  CONST_64  H38  C38  C39  N40     0.00   0.0  0
 XA4  CONST_65  H22  N40  C39  C26   180.00   0.0  0
 XA4  CONST_66  H22  N40  C24  N23     0.00   0.0  0
 XA4  CONST_67  H22  N40  C24  N25   180.00   0.0  0
 XA4  Var_01    C09  C10  C11  C12    65.57  30.0  1
 XA4  Var_02    C24  N25  C14  C12   -77.15  30.0  1
 XA4  Var_03    C26  N25  C14  C12   101.98  30.0  1
 XA4  Var_04    C07  O08  C09  C10   157.25  30.0  1
 XA4  Var_05    O08  C09  C10  C11    58.74  30.0  1
 XA4  Var_06    N23  C02  C03  C22  -176.27  30.0  1
 XA4  Var_07    N33  C35  C36  N30   -57.80  30.0  1
 XA4  Var_08    N33  C32  C31  N30    57.86  30.0  1
 XA4  Var_09    C35  C36  N30  C31    57.61  30.0  1
 XA4  Var_10    C35  N33  C32  C31   -57.33  30.0  1
 XA4  Var_11    N23  C02  C03  C04     5.91  30.0  1
 XA4  Var_12    C09  O08  C07  C06    95.55  30.0  1
 XA4  Var_13    N15  C07  O08  C09   -86.90  30.0  1
 XA4  Var_14    C36  N30  C31  C32   -57.65  30.0  1
 XA4  Var_15    C36  C35  N33  C32    57.29  30.0  1
 XA4  Var_16    O01  C02  C03  C22     4.88  30.0  1
 XA4  Var_17    N30  C29  C28  C27   -49.40  30.0  2
 XA4  Var_18    C36  N30  C29  C28   169.63  30.0  3
 XA4  Var_19    C31  N30  C29  C28   -66.19  30.0  3
 XA4  Var_20    C35  C36  N30  C29  -176.96  30.0  1
 XA4  Var_21    C32  C31  N30  C29   177.13  30.0  1
 XA4  Var_22    C37  C28  C29  N30   130.04  30.0  2
 XA4  Var_23    C34  N33  C32  C31   177.85  30.0  1
 XA4  Var_24    O01  C02  C03  C04  -172.95  30.0  1
 XA4  Var_25    C36  C35  N33  C34  -177.89  30.0  1
 XA4  Var_26    H11  C10  C11  C12   -55.59  30.0  1
 XA4  Var_27    H12  C10  C11  C12  -171.74  30.0  1
 XA4  Var_28    H26  C09  C10  C11   -61.65  30.0  1
 XA4  Var_29    H27  C09  C10  C11   179.01  30.0  1
 XA4  Var_30    H5   C14  N25  C24   159.85  30.0  1
 XA4  Var_31    H6   C14  N25  C24    44.79  30.0  1
 XA4  Var_32    H5   C14  N25  C26   -21.01  30.0  1
 XA4  Var_33    H6   C14  N25  C26  -136.07  30.0  1
 XA4  Var_34    H33  C35  C36  N30    65.29  30.0  1
 XA4  Var_35    H34  C35  C36  N30  -178.02  30.0  1
 XA4  Var_36    H28  C32  C31  N30   178.08  30.0  1
 XA4  Var_37    H29  C32  C31  N30   -65.28  30.0  1
 XA4  Var_38    H35  C36  N30  C31   177.64  30.0  1
 XA4  Var_39    H36  C36  N30  C31   -63.97  30.0  1
 XA4  Var_40    H26  C09  O08  C07   -80.45  30.0  1
 XA4  Var_41    H27  C09  O08  C07    37.10  30.0  1
 XA4  Var_42    H13  C11  C10  C09  -172.18  30.0  1
 XA4  Var_43    H14  C11  C10  C09   -57.78  30.0  1
 XA4  Var_44    H33  C35  N33  C32   -64.36  30.0  1
 XA4  Var_45    H34  C35  N33  C32   177.46  30.0  1
 XA4  Var_46    H28  C32  N33  C35  -177.51  30.0  1
 XA4  Var_47    H29  C32  N33  C35    64.21  30.0  1
 XA4  Var_48    H23  C31  N30  C36    64.03  30.0  1
 XA4  Var_49    H24  C31  N30  C36  -177.64  30.0  1
 XA4  Var_50    H35  C36  C35  N33  -177.83  30.0  1
 XA4  Var_51    H36  C36  C35  N33    65.28  30.0  1
 XA4  Var_52    H23  C31  C32  N33   -64.92  30.0  1
 XA4  Var_53    H24  C31  C32  N33   178.31  30.0  1
 XA4  Var_54    H11  C10  C09  O08  -178.14  30.0  1
 XA4  Var_55    H12  C10  C09  O08   -64.20  30.0  1
 XA4  Var_56    H15  C21  C20  N19   -57.80  30.0  2
 XA4  Var_57    H16  C21  C20  N19    60.83  30.0  2
 XA4  Var_58    H17  C21  C20  N19  -178.59  30.0  2
 XA4  Var_59    H15  C21  C20  C22   122.74  30.0  2
 XA4  Var_60    H16  C21  C20  C22  -118.62  30.0  2
 XA4  Var_61    H17  C21  C20  C22     1.96  30.0  2
 XA4  Var_62    H20  C29  C28  C27    69.98  30.0  2
 XA4  Var_63    H21  C29  C28  C27  -174.12  30.0  2
 XA4  Var_64    H35  C36  N30  C29   -56.93  30.0  1
 XA4  Var_65    H36  C36  N30  C29    61.46  30.0  1
 XA4  Var_66    H23  C31  N30  C29   -61.18  30.0  1
 XA4  Var_67    H24  C31  N30  C29    57.14  30.0  1
 XA4  Var_68    H20  C29  N30  C31   173.59  30.0  1
 XA4  Var_69    H21  C29  N30  C31    56.95  30.0  1
 XA4  Var_70    H2   C16  N15  C07  -140.25  30.0  2
 XA4  Var_71    H3   C16  N15  C07   -21.09  30.0  2
 XA4  Var_72    H4   C16  N15  C07    99.44  30.0  2
 XA4  Var_73    H30  C34  N33  C32   -58.67  30.0  3
 XA4  Var_74    H31  C34  N33  C32    61.96  30.0  3
 XA4  Var_75    H32  C34  N33  C32  -177.41  30.0  3
 XA4  Var_76    H33  C35  N33  C34    60.46  30.0  1
 XA4  Var_77    H34  C35  N33  C34   -57.72  30.0  1
 XA4  Var_78    H28  C32  N33  C34    57.66  30.0  1
 XA4  Var_79    H29  C32  N33  C34   -60.61  30.0  1
 XA4  Var_80    H30  C34  N33  C35   177.47  30.0  3
 XA4  Var_81    H31  C34  N33  C35   -61.90  30.0  3
 XA4  Var_82    H32  C34  N33  C35    58.73  30.0  3
 XA4  Var_83    H20  C29  N30  C36    49.42  30.0  1
 XA4  Var_84    H21  C29  N30  C36   -67.22  30.0  1
 XA4  Var_85    H20  C29  C28  C37  -110.59  30.0  2
 XA4  Var_86    H21  C29  C28  C37     5.31  30.0  2
 XA4  Var_87    H2   C16  N15  N17    41.92  30.0  2
 XA4  Var_88    H3   C16  N15  N17   161.09  30.0  2
 XA4  Var_89    H4   C16  N15  N17   -78.39  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
 XA4  chir_01  C12  C11  C14  C13  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
 XA4  plan-1  C18  0.020
 XA4  plan-1  C16  0.020
 XA4  plan-1  C05  0.020
 XA4  plan-1  C06  0.020
 XA4  plan-1  C07  0.020
 XA4  plan-1  N15  0.020
 XA4  plan-1  N17  0.020
 XA4  plan-1  O08  0.020
 XA4  plan-1  H1   0.020
 XA4  plan-2  N19  0.020
 XA4  plan-2  C20  0.020
 XA4  plan-2  C21  0.020
 XA4  plan-2  C22  0.020
 XA4  plan-2  C02  0.020
 XA4  plan-2  C03  0.020
 XA4  plan-2  C04  0.020
 XA4  plan-2  C05  0.020
 XA4  plan-2  C06  0.020
 XA4  plan-2  H18  0.020
 XA4  plan-2  H25  0.020
 XA4  plan-3  C14  0.020
 XA4  plan-3  C24  0.020
 XA4  plan-3  C26  0.020
 XA4  plan-3  C27  0.020
 XA4  plan-3  C28  0.020
 XA4  plan-3  C29  0.020
 XA4  plan-3  C02  0.020
 XA4  plan-3  C03  0.020
 XA4  plan-3  C37  0.020
 XA4  plan-3  C38  0.020
 XA4  plan-3  C39  0.020
 XA4  plan-3  N23  0.020
 XA4  plan-3  N25  0.020
 XA4  plan-3  N40  0.020
 XA4  plan-3  H19  0.020
 XA4  plan-3  H37  0.020
 XA4  plan-3  H38  0.020
 XA4  plan-3  H22  0.020
 XA4  plan-3  O01  0.020

