# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 19:14:13 2020
#   Inital geometry file: a 287 line input string
#   Ligand name: (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(NC(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9(O)CCC9)c3
#
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
 X2A  X2A  (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide  ligand  122  64  .  2021-08-24  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X2A
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
 X2A  O4   O  O     0  -0.488    7.7525  -2.3357   1.3234
 X2A  C30  C  C     0   0.520    7.8483  -1.7819   0.2351
 X2A  N4   N  NT    0  -0.442    8.7987  -0.8702  -0.0507
 X2A  C35  C  CH2   0  -0.324    9.8105  -0.5370   0.9400
 X2A  C34  C  CH2   0  -0.412    9.5590   0.8361   1.5486
 X2A  C33  C  CH1   0  -0.358    9.4911   1.9037   0.4527
 X2A  C36  C  CR6   0   0.222    9.2333   3.2817   1.0057
 X2A  C41  C  CR16  0  -0.341    8.0361   3.5928   1.6488
 X2A  C40  C  CR16  0  -0.222    7.8252   4.8666   2.1557
 X2A  C39  C  CR16  0  -0.315    8.7992   5.8489   2.0283
 X2A  C38  C  CR6   0   0.110   10.0011   5.5619   1.3894
 X2A  C42  C  CH2   0  -0.335   11.0665   6.6135   1.1994
 X2A  N5   N  NH2   0  -0.794   11.0684   7.5976   2.2664
 X2A  C37  C  CR16  0  -0.401   10.2000   4.2759   0.8920
 X2A  C32  C  CH2   0  -0.405    8.4549   1.4944  -0.5964
 X2A  C31  C  CH2   0  -0.325    8.7290   0.0954  -1.1379
 X2A  C28  C  CR6   0  -0.055    6.8993  -2.1689  -0.8580
 X2A  C27  C  CR16  0  -0.275    7.3546  -2.6153  -2.0954
 X2A  C26  C  CR16  0  -0.235    6.4372  -3.0621  -3.0319
 X2A  C25  C  CR16  0  -0.310    5.0743  -3.0606  -2.7694
 X2A  C29  C  CR16  0  -0.386    5.5429  -2.1882  -0.5748
 X2A  C24  C  CR6   0   0.404    4.6187  -2.6167  -1.5278
 X2A  N3   N  NH1   0  -0.745    3.2729  -2.5795  -1.1459
 X2A  C23  C  C     0   0.495    2.1720  -2.8894  -1.8677
 X2A  O3   O  O     0  -0.433    2.1703  -3.2749  -3.0179
 X2A  C22  C  CR5   0   0.393    0.8498  -2.7992  -1.0647
 X2A  C43  C  CT    0   0.195    0.6699  -4.1031  -0.2687
 X2A  O6   O  OH1   0  -0.667    1.6226  -4.1375   0.7645
 X2A  C46  C  CH2   0  -0.472   -0.7204  -4.4385   0.3095
 X2A  C45  C  CH2   0  -0.451   -0.4693  -5.9095  -0.0725
 X2A  C44  C  CH2   0  -0.481    0.6078  -5.4232  -1.0598
 X2A  O2   O  O     0  -0.506    0.8280  -1.7079  -0.1912
 X2A  C21  C  C     0   0.105    0.3789  -0.5879  -0.9430
 X2A  C49  C  C     0  -0.442    1.5096   0.3233  -1.4727
 X2A  C48  C  C     0  -0.453    1.3491   1.1860  -0.2098
 X2A  C47  C  C     0  -0.467   -0.0396   0.5562  -0.0078
 X2A  O5   O  O     0  -0.507   -0.2126  -2.6057  -1.9462
 X2A  C    C  CR5   0   0.402   -0.6035  -1.2390  -1.9355
 X2A  O7   O  OH1   0  -0.638   -0.5159  -0.6741  -3.1689
 X2A  C1   C  C     0   0.517   -2.0874  -1.2192  -1.4831
 X2A  O    O  O     0  -0.451   -2.9487  -0.9648  -2.3036
 X2A  N    N  NH1   0  -0.766   -2.3072  -1.5257  -0.1916
 X2A  C2   C  CR6   0   0.404   -3.5213  -1.7110   0.4847
 X2A  C7   C  CR16  0  -0.335   -4.7761  -1.5462  -0.0945
 X2A  C6   C  CR6   0  -0.057   -5.9191  -1.7601   0.6702
 X2A  C5   C  CR16  0  -0.273   -5.8225  -2.1655   1.9960
 X2A  C4   C  CR16  0  -0.230   -4.5693  -2.3416   2.5631
 X2A  C3   C  CR16  0  -0.350   -3.4277  -2.1097   1.8193
 X2A  C8   C  C     0   0.521   -7.2495  -1.6900  -0.0184
 X2A  O1   O  O     0  -0.489   -7.4025  -2.3087  -1.0649
 X2A  N1   N  NT    0  -0.448   -8.2362  -0.9946   0.5800
 X2A  C13  C  CH2   0  -0.319   -8.0503   0.0134   1.6129
 X2A  C12  C  CH2   0  -0.406   -8.5089   1.3830   1.1251
 X2A  C11  C  CH1   0  -0.361   -9.9547   1.3488   0.6261
 X2A  C10  C  CH2   0  -0.412  -10.0875   0.2665  -0.4476
 X2A  C9   C  CH2   0  -0.317   -9.6008  -1.0745   0.0817
 X2A  C14  C  CR6   0   0.224  -10.4244   2.6996   0.1518
 X2A  C19  C  CR16  0  -0.342   -9.8217   3.3378  -0.9307
 X2A  C18  C  CR16  0  -0.222  -10.2752   4.5795  -1.3531
 X2A  C17  C  CR16  0  -0.312  -11.3296   5.2057  -0.7019
 X2A  C16  C  CR6   0   0.115  -11.9413   4.5916   0.3867
 X2A  C15  C  CR16  0  -0.404  -11.4811   3.3412   0.7917
 X2A  C20  C  CH2   0  -0.340  -13.0542   5.2694   1.1467
 X2A  N2   N  NH2   0  -0.793  -13.9188   6.0499   0.2789
 X2A  H1   H  HCH2  0   0.267    9.8374  -1.3052   1.7077
 X2A  H2   H  HCH2  0   0.246   10.7826  -0.5419   0.4363
 X2A  H3   H  HCH2  0   0.232    8.6273   0.8161   2.1223
 X2A  H4   H  HCH2  0   0.246   10.3628   1.0650   2.2520
 X2A  H5   H  HCH1  0   0.241   10.4692   1.9232  -0.0438
 X2A  H6   H  HCR6  0   0.244    7.2629   2.8417   1.7597
 X2A  H7   H  HCR6  0   0.248    6.8931   5.0982   2.6562
 X2A  H8   H  HCR6  0   0.244    8.6290   6.8393   2.4297
 X2A  H9   H  HCH2  0   0.213   12.0321   6.1089   1.0576
 X2A  H10  H  HCH2  0   0.241   10.8698   7.1399   0.2604
 X2A  H11  H  HNH2  0   0.343   11.4136   7.1736   3.1183
 X2A  H12  H  HNH2  0   0.354   11.7185   8.3381   2.0379
 X2A  H14  H  HCR6  0   0.237   11.1401   4.0388   0.4032
 X2A  H15  H  HCH2  0   0.229    7.4499   1.5151  -0.1644
 X2A  H16  H  HCH2  0   0.249    8.4603   2.2020  -1.4285
 X2A  H17  H  HCH2  0   0.246    9.6805   0.0816  -1.6783
 X2A  H18  H  HCH2  0   0.276    7.9549  -0.1790  -1.8490
 X2A  H19  H  HCR6  0   0.270    8.4128  -2.6269  -2.3230
 X2A  H20  H  HCR6  0   0.267    6.7837  -3.4220  -3.9914
 X2A  H21  H  HCR6  0   0.286    4.3892  -3.4051  -3.5258
 X2A  H22  H  HCR6  0   0.278    5.1969  -1.8647   0.4003
 X2A  H23  H  HNH1  0   0.417    3.1079  -2.2534  -0.2043
 X2A  H24  H  HOH1  0   0.457    2.3697  -4.6853   0.5030
 X2A  H25  H  HCH2  0   0.247   -0.8724  -4.1905   1.3605
 X2A  H26  H  HCH2  0   0.250   -1.5359  -4.0267  -0.2814
 X2A  H27  H  HCH2  0   0.241   -0.0500  -6.4911   0.7475
 X2A  H28  H  HCH2  0   0.242   -1.3119  -6.4545  -0.4941
 X2A  H29  H  HCH2  0   0.254    0.2038  -5.2871  -2.0627
 X2A  H30  H  HCH2  0   0.254    1.5363  -5.9933  -1.1372
 X2A  H31  H  H     0   0.254    2.4798  -0.1272  -1.6734
 X2A  H32  H  H     0   0.261    1.1895   0.8620  -2.3622
 X2A  H33  H  H     0   0.243    2.0469   0.9083   0.5796
 X2A  H34  H  H     0   0.245    1.3856   2.2653  -0.3448
 X2A  H35  H  H     0   0.263   -0.8270   1.1631  -0.4576
 X2A  H36  H  H     0   0.259   -0.3410   0.2810   1.0032
 X2A  H37  H  HOH1  0   0.467   -1.3949  -0.6920  -3.5801
 X2A  H38  H  HNH1  0   0.423   -1.4913  -1.7072   0.3756
 X2A  H39  H  HCR6  0   0.289   -4.8789  -1.2544  -1.1269
 X2A  H40  H  HCR6  0   0.272   -6.7134  -2.3543   2.5810
 X2A  H41  H  HCR6  0   0.271   -4.4783  -2.6636   3.5917
 X2A  H42  H  HCR6  0   0.275   -2.4560  -2.2469   2.2792
 X2A  H43  H  HCH2  0   0.243   -8.6225  -0.2777   2.5000
 X2A  H44  H  HCH2  0   0.276   -7.0060   0.0674   1.9063
 X2A  H45  H  HCH2  0   0.249   -8.4079   2.0964   1.9459
 X2A  H46  H  HCH2  0   0.230   -7.8450   1.7203   0.3228
 X2A  H47  H  HCH1  0   0.241  -10.5880   1.0527   1.4713
 X2A  H48  H  HCH2  0   0.246  -11.1294   0.1673  -0.7595
 X2A  H49  H  HCH2  0   0.231   -9.5099   0.5413  -1.3350
 X2A  H50  H  HCH2  0   0.267   -9.6609  -1.8392  -0.6874
 X2A  H51  H  HCH2  0   0.244  -10.2409  -1.3930   0.9121
 X2A  H52  H  HCR6  0   0.243   -8.9969   2.8686  -1.4548
 X2A  H53  H  HCR6  0   0.248   -9.8013   5.0650  -2.1971
 X2A  H54  H  HCR6  0   0.243  -11.6805   6.1725  -1.0384
 X2A  H55  H  HCR6  0   0.238  -11.9630   2.8493   1.6312
 X2A  H56  H  HCH2  0   0.213  -13.5842   4.5126   1.7406
 X2A  H57  H  HCH2  0   0.240  -12.6069   5.9545   1.8733
 X2A  H58  H  HNH2  0   0.343  -14.4750   5.4269  -0.2930
 X2A  H59  H  HNH2  0   0.353  -14.5758   6.5707   0.8449

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
 X2A  C39  C40  aromatic  1.389  0.020  1.389
 X2A  C39  C38  aromatic  1.391  0.020  1.391
 X2A  C42  C38  single    1.509  0.020  1.509
 X2A  C42  N5   single    1.452  0.020  1.452
 X2A  C40  C41  aromatic  1.387  0.020  1.387
 X2A  C38  C37  aromatic  1.393  0.020  1.393
 X2A  C41  C36  aromatic  1.394  0.020  1.394
 X2A  C37  C36  aromatic  1.391  0.020  1.391
 X2A  C36  C33  single    1.507  0.020  1.507
 X2A  C33  C34  single    1.531  0.020  1.531
 X2A  C33  C32  single    1.530  0.020  1.530
 X2A  C34  C35  single    1.523  0.020  1.523
 X2A  C32  C31  single    1.525  0.020  1.525
 X2A  C48  C49  single    1.538  0.020  1.538
 X2A  C48  C47  single    1.538  0.020  1.538
 X2A  C35  N4   single    1.455  0.020  1.455
 X2A  C49  C21  single    1.546  0.020  1.546
 X2A  O7   C    single    1.359  0.020  1.359
 X2A  N4   C31  single    1.456  0.020  1.456
 X2A  N4   C30  single    1.348  0.020  1.348
 X2A  C26  C27  aromatic  1.385  0.020  1.385
 X2A  C26  C25  aromatic  1.388  0.020  1.388
 X2A  C27  C28  aromatic  1.392  0.020  1.392
 X2A  C47  C21  single    1.536  0.020  1.536
 X2A  C25  C24  aromatic  1.395  0.020  1.395
 X2A  C28  C30  single    1.498  0.020  1.498
 X2A  C28  C29  aromatic  1.386  0.020  1.386
 X2A  C30  O4   double    1.225  0.020  1.225
 X2A  C21  C    single    1.541  0.020  1.541
 X2A  C21  O2   single    1.422  0.020  1.422
 X2A  C24  C29  aromatic  1.395  0.020  1.395
 X2A  C24  N3   single    1.399  0.020  1.399
 X2A  C    O5   single    1.422  0.020  1.422
 X2A  C    C1   single    1.551  0.020  1.551
 X2A  N3   C23  single    1.352  0.020  1.352
 X2A  O5   C22  single    1.394  0.020  1.394
 X2A  C1   N    single    1.345  0.020  1.345
 X2A  C1   O    double    1.216  0.020  1.216
 X2A  C3   C4   aromatic  1.382  0.020  1.382
 X2A  C3   C2   aromatic  1.396  0.020  1.396
 X2A  O2   C22  single    1.398  0.020  1.398
 X2A  N    C2   single    1.402  0.020  1.402
 X2A  C4   C5   aromatic  1.387  0.020  1.387
 X2A  C23  C22  single    1.550  0.020  1.550
 X2A  C23  O3   double    1.213  0.020  1.213
 X2A  C2   C7   aromatic  1.392  0.020  1.392
 X2A  C22  C43  single    1.538  0.020  1.538
 X2A  C5   C6   aromatic  1.390  0.020  1.390
 X2A  C7   C6   aromatic  1.392  0.020  1.392
 X2A  O6   C43  single    1.406  0.020  1.406
 X2A  C43  C44  single    1.540  0.020  1.540
 X2A  C43  C46  single    1.543  0.020  1.543
 X2A  C6   C8   single    1.500  0.020  1.500
 X2A  C44  C45  single    1.540  0.020  1.540
 X2A  C46  C45  single    1.540  0.020  1.540
 X2A  O1   C8   double    1.225  0.020  1.225
 X2A  C8   N1   single    1.347  0.020  1.347
 X2A  N1   C9   single    1.455  0.020  1.455
 X2A  N1   C13  single    1.455  0.020  1.455
 X2A  C9   C10  single    1.522  0.020  1.522
 X2A  C13  C12  single    1.524  0.020  1.524
 X2A  C10  C11  single    1.530  0.020  1.530
 X2A  C12  C11  single    1.530  0.020  1.530
 X2A  C11  C14  single    1.507  0.020  1.507
 X2A  C15  C14  aromatic  1.392  0.020  1.392
 X2A  C15  C16  aromatic  1.393  0.020  1.393
 X2A  C14  C19  aromatic  1.394  0.020  1.394
 X2A  C20  C16  single    1.508  0.020  1.508
 X2A  C20  N2   single    1.452  0.020  1.452
 X2A  C16  C17  aromatic  1.392  0.020  1.392
 X2A  C19  C18  aromatic  1.388  0.020  1.388
 X2A  C17  C18  aromatic  1.389  0.020  1.389
 X2A  C35  H1   single    0.970  0.020  1.090
 X2A  C35  H2   single    0.970  0.020  1.090
 X2A  C34  H3   single    0.970  0.020  1.090
 X2A  C34  H4   single    0.970  0.020  1.090
 X2A  C33  H5   single    0.970  0.020  1.090
 X2A  C41  H6   single    0.930  0.020  1.080
 X2A  C40  H7   single    0.930  0.020  1.080
 X2A  C39  H8   single    0.930  0.020  1.080
 X2A  C42  H9   single    0.970  0.020  1.090
 X2A  C42  H10  single    0.970  0.020  1.090
 X2A  N5   H11  single    0.890  0.020  1.040
 X2A  N5   H12  single    0.890  0.020  1.040
 X2A  C37  H14  single    0.930  0.020  1.080
 X2A  C32  H15  single    0.970  0.020  1.090
 X2A  C32  H16  single    0.970  0.020  1.090
 X2A  C31  H17  single    0.970  0.020  1.090
 X2A  C31  H18  single    0.970  0.020  1.090
 X2A  C27  H19  single    0.930  0.020  1.080
 X2A  C26  H20  single    0.930  0.020  1.080
 X2A  C25  H21  single    0.930  0.020  1.080
 X2A  C29  H22  single    0.930  0.020  1.080
 X2A  N3   H23  single    0.860  0.020  1.020
 X2A  O6   H24  single    0.850  0.020  0.980
 X2A  C46  H25  single    0.970  0.020  1.090
 X2A  C46  H26  single    0.970  0.020  1.090
 X2A  C45  H27  single    0.970  0.020  1.090
 X2A  C45  H28  single    0.970  0.020  1.090
 X2A  C44  H29  single    0.970  0.020  1.090
 X2A  C44  H30  single    0.970  0.020  1.090
 X2A  C49  H31  single    0.970  0.020  1.090
 X2A  C49  H32  single    0.970  0.020  1.090
 X2A  C48  H33  single    0.970  0.020  1.090
 X2A  C48  H34  single    0.970  0.020  1.090
 X2A  C47  H35  single    0.970  0.020  1.090
 X2A  C47  H36  single    0.970  0.020  1.090
 X2A  O7   H37  single    0.850  0.020  0.980
 X2A  N    H38  single    0.860  0.020  1.020
 X2A  C7   H39  single    0.930  0.020  1.080
 X2A  C5   H40  single    0.930  0.020  1.080
 X2A  C4   H41  single    0.930  0.020  1.080
 X2A  C3   H42  single    0.930  0.020  1.080
 X2A  C13  H43  single    0.970  0.020  1.090
 X2A  C13  H44  single    0.970  0.020  1.090
 X2A  C12  H45  single    0.970  0.020  1.090
 X2A  C12  H46  single    0.970  0.020  1.090
 X2A  C11  H47  single    0.970  0.020  1.090
 X2A  C10  H48  single    0.970  0.020  1.090
 X2A  C10  H49  single    0.970  0.020  1.090
 X2A  C9   H50  single    0.970  0.020  1.090
 X2A  C9   H51  single    0.970  0.020  1.090
 X2A  C19  H52  single    0.930  0.020  1.080
 X2A  C18  H53  single    0.930  0.020  1.080
 X2A  C17  H54  single    0.930  0.020  1.080
 X2A  C15  H55  single    0.930  0.020  1.080
 X2A  C20  H56  single    0.970  0.020  1.090
 X2A  C20  H57  single    0.970  0.020  1.090
 X2A  N2   H58  single    0.890  0.020  1.040
 X2A  N2   H59  single    0.890  0.020  1.040

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
 X2A  C28  C30  N4   117.81  3.000
 X2A  C28  C30  O4   118.81  3.000
 X2A  N4   C30  O4   123.33  3.000
 X2A  C31  N4   C35  112.95  3.000
 X2A  C31  N4   C30  124.99  3.000
 X2A  C35  N4   C30  120.07  3.000
 X2A  H2   C35  H1   107.46  3.000
 X2A  H2   C35  C34  109.54  3.000
 X2A  H1   C35  C34  111.05  3.000
 X2A  H2   C35  N4   107.65  3.000
 X2A  H1   C35  N4   109.67  3.000
 X2A  C34  C35  N4   111.33  3.000
 X2A  H4   C34  H3   107.02  3.000
 X2A  H4   C34  C33  110.32  3.000
 X2A  H3   C34  C33  110.50  3.000
 X2A  H4   C34  C35  108.95  3.000
 X2A  H3   C34  C35  109.49  3.000
 X2A  C33  C34  C35  110.48  3.000
 X2A  H5   C33  C32  107.35  3.000
 X2A  H5   C33  C36  107.59  3.000
 X2A  C32  C33  C36  112.35  3.000
 X2A  H5   C33  C34  107.26  3.000
 X2A  C32  C33  C34  109.52  3.000
 X2A  C36  C33  C34  112.49  3.000
 X2A  C37  C36  C41  118.35  3.000
 X2A  C37  C36  C33  120.30  3.000
 X2A  C41  C36  C33  121.35  3.000
 X2A  H6   C41  C40  119.38  3.000
 X2A  H6   C41  C36  120.35  3.000
 X2A  C40  C41  C36  120.27  3.000
 X2A  H7   C40  C39  119.65  3.000
 X2A  H7   C40  C41  119.74  3.000
 X2A  C39  C40  C41  120.61  3.000
 X2A  H8   C39  C38  119.67  3.000
 X2A  H8   C39  C40  120.20  3.000
 X2A  C38  C39  C40  120.13  3.000
 X2A  C37  C38  C42  119.84  3.000
 X2A  C37  C38  C39  118.54  3.000
 X2A  C42  C38  C39  121.61  3.000
 X2A  H10  C42  H9   105.55  3.000
 X2A  H10  C42  N5   107.75  3.000
 X2A  H9   C42  N5   113.90  3.000
 X2A  H10  C42  C38  108.44  3.000
 X2A  H9   C42  C38  108.46  3.000
 X2A  N5   C42  C38  112.39  3.000
 X2A  H12  N5   H11  106.11  3.000
 X2A  H12  N5   C42  109.34  3.000
 X2A  H11  N5   C42  109.58  3.000
 X2A  H14  C37  C38  119.07  3.000
 X2A  H14  C37  C36  118.84  3.000
 X2A  C38  C37  C36  122.09  3.000
 X2A  H16  C32  H15  107.05  3.000
 X2A  H16  C32  C31  108.84  3.000
 X2A  H15  C32  C31  108.82  3.000
 X2A  H16  C32  C33  110.22  3.000
 X2A  H15  C32  C33  110.25  3.000
 X2A  C31  C32  C33  111.54  3.000
 X2A  H18  C31  H17  107.05  3.000
 X2A  H18  C31  C32  109.64  3.000
 X2A  H17  C31  C32  110.07  3.000
 X2A  H18  C31  N4   110.81  3.000
 X2A  H17  C31  N4   108.59  3.000
 X2A  C32  C31  N4   110.61  3.000
 X2A  C29  C28  C27  119.82  3.000
 X2A  C29  C28  C30  118.32  3.000
 X2A  C27  C28  C30  121.61  3.000
 X2A  H19  C27  C26  120.12  3.000
 X2A  H19  C27  C28  120.67  3.000
 X2A  C26  C27  C28  119.20  3.000
 X2A  H20  C26  C25  118.85  3.000
 X2A  H20  C26  C27  119.67  3.000
 X2A  C25  C26  C27  121.48  3.000
 X2A  H21  C25  C24  121.27  3.000
 X2A  H21  C25  C26  119.44  3.000
 X2A  C24  C25  C26  119.30  3.000
 X2A  H22  C29  C24  119.65  3.000
 X2A  H22  C29  C28  119.47  3.000
 X2A  C24  C29  C28  120.87  3.000
 X2A  N3   C24  C29  116.27  3.000
 X2A  N3   C24  C25  124.43  3.000
 X2A  C29  C24  C25  119.30  3.000
 X2A  H23  N3   C23  116.01  3.000
 X2A  H23  N3   C24  114.84  3.000
 X2A  C23  N3   C24  129.13  3.000
 X2A  C22  C23  O3   120.58  3.000
 X2A  O3   C23  N3   125.45  3.000
 X2A  C22  C23  N3   113.87  3.000
 X2A  O5   C22  O2   105.95  3.000
 X2A  O2   C22  C43  109.67  3.000
 X2A  O5   C22  C43  110.84  3.000
 X2A  C43  C22  C23  108.58  3.000
 X2A  O2   C22  C23  112.50  3.000
 X2A  O5   C22  C23  109.31  3.000
 X2A  C44  C43  C46   88.27  3.000
 X2A  C46  C43  O6   109.26  3.000
 X2A  C44  C43  O6   112.58  3.000
 X2A  C46  C43  C22  118.92  3.000
 X2A  C44  C43  C22  117.74  3.000
 X2A  O6   C43  C22  108.77  3.000
 X2A  H24  O6   C43  109.88  3.000
 X2A  H26  C46  H25  109.45  3.000
 X2A  H26  C46  C45  110.42  3.000
 X2A  H25  C46  C45  118.62  3.000
 X2A  H26  C46  C43  112.93  3.000
 X2A  H25  C46  C43  115.94  3.000
 X2A  C45  C46  C43   88.15  3.000
 X2A  H28  C45  H27  108.80  3.000
 X2A  H28  C45  C44  116.82  3.000
 X2A  H27  C45  C44  112.46  3.000
 X2A  H28  C45  C46  116.61  3.000
 X2A  H27  C45  C46  112.70  3.000
 X2A  C44  C45  C46   88.36  3.000
 X2A  H30  C44  H29  108.37  3.000
 X2A  H30  C44  C45  118.36  3.000
 X2A  H29  C44  C45  111.73  3.000
 X2A  H30  C44  C43  116.71  3.000
 X2A  H29  C44  C43  112.38  3.000
 X2A  C45  C44  C43   88.26  3.000
 X2A  C21  O2   C22  106.83  3.000
 X2A  C    C21  C47  122.23  3.000
 X2A  C    C21  C49  119.66  3.000
 X2A  C47  C21  C49   88.22  3.000
 X2A  C    C21  O2   102.07  3.000
 X2A  C47  C21  O2   110.54  3.000
 X2A  C49  C21  O2   114.49  3.000
 X2A  H32  C49  H31  108.45  3.000
 X2A  H32  C49  C48  111.27  3.000
 X2A  H31  C49  C48  118.47  3.000
 X2A  H32  C49  C21  110.90  3.000
 X2A  H31  C49  C21  118.12  3.000
 X2A  C48  C49  C21   88.45  3.000
 X2A  H34  C48  H33  108.73  3.000
 X2A  H34  C48  C47  116.91  3.000
 X2A  H33  C48  C47  112.25  3.000
 X2A  H34  C48  C49  116.81  3.000
 X2A  H33  C48  C49  112.65  3.000
 X2A  C47  C48  C49   88.42  3.000
 X2A  H36  C47  H35  108.85  3.000
 X2A  H36  C47  C48  118.34  3.000
 X2A  H35  C47  C48  111.69  3.000
 X2A  H36  C47  C21  116.87  3.000
 X2A  H35  C47  C21  111.10  3.000
 X2A  C48  C47  C21   88.80  3.000
 X2A  C    O5   C22  109.77  3.000
 X2A  C1   C    O7   108.72  3.000
 X2A  C1   C    O5   106.11  3.000
 X2A  O7   C    O5   112.02  3.000
 X2A  C1   C    C21  114.62  3.000
 X2A  O5   C    C21  103.64  3.000
 X2A  O7   C    C21  111.58  3.000
 X2A  H37  O7   C    108.56  3.000
 X2A  N    C1   O    125.41  3.000
 X2A  O    C1   C    118.90  3.000
 X2A  N    C1   C    115.67  3.000
 X2A  H38  N    C2   113.87  3.000
 X2A  H38  N    C1   116.62  3.000
 X2A  C2   N    C1   129.39  3.000
 X2A  C3   C2   C7   119.48  3.000
 X2A  C7   C2   N    124.35  3.000
 X2A  C3   C2   N    116.16  3.000
 X2A  H39  C7   C6   119.31  3.000
 X2A  H39  C7   C2   121.11  3.000
 X2A  C6   C7   C2   119.57  3.000
 X2A  C8   C6   C5   120.89  3.000
 X2A  C8   C6   C7   117.97  3.000
 X2A  C5   C6   C7   120.79  3.000
 X2A  H40  C5   C4   120.04  3.000
 X2A  H40  C5   C6   120.62  3.000
 X2A  C4   C5   C6   119.34  3.000
 X2A  H41  C4   C3   119.49  3.000
 X2A  H41  C4   C5   120.18  3.000
 X2A  C3   C4   C5   120.33  3.000
 X2A  H42  C3   C4   119.40  3.000
 X2A  H42  C3   C2   120.13  3.000
 X2A  C4   C3   C2   120.47  3.000
 X2A  N1   C8   O1   123.26  3.000
 X2A  N1   C8   C6   118.02  3.000
 X2A  O1   C8   C6   118.65  3.000
 X2A  C9   N1   C13  113.64  3.000
 X2A  C13  N1   C8   125.40  3.000
 X2A  C9   N1   C8   120.43  3.000
 X2A  H44  C13  H43  107.27  3.000
 X2A  H44  C13  C12  109.33  3.000
 X2A  H43  C13  C12  109.93  3.000
 X2A  H44  C13  N1   110.43  3.000
 X2A  H43  C13  N1   108.91  3.000
 X2A  C12  C13  N1   110.90  3.000
 X2A  H46  C12  H45  107.07  3.000
 X2A  H46  C12  C11  109.93  3.000
 X2A  H45  C12  C11  110.31  3.000
 X2A  H46  C12  C13  109.21  3.000
 X2A  H45  C12  C13  108.58  3.000
 X2A  C11  C12  C13  111.63  3.000
 X2A  H47  C11  C14  107.73  3.000
 X2A  H47  C11  C10  107.43  3.000
 X2A  C14  C11  C10  112.71  3.000
 X2A  H47  C11  C12  107.48  3.000
 X2A  C14  C11  C12  112.17  3.000
 X2A  C10  C11  C12  109.06  3.000
 X2A  H49  C10  H48  107.14  3.000
 X2A  H49  C10  C9   109.56  3.000
 X2A  H48  C10  C9   108.93  3.000
 X2A  H49  C10  C11  110.22  3.000
 X2A  H48  C10  C11  110.33  3.000
 X2A  C9   C10  C11  110.58  3.000
 X2A  H51  C9   H50  107.44  3.000
 X2A  H51  C9   C10  109.45  3.000
 X2A  H50  C9   C10  110.88  3.000
 X2A  H51  C9   N1   107.72  3.000
 X2A  H50  C9   N1   109.45  3.000
 X2A  C10  C9   N1   111.76  3.000
 X2A  C15  C14  C19  118.32  3.000
 X2A  C19  C14  C11  121.34  3.000
 X2A  C15  C14  C11  120.34  3.000
 X2A  H52  C19  C18  119.26  3.000
 X2A  H52  C19  C14  120.43  3.000
 X2A  C18  C19  C14  120.31  3.000
 X2A  H53  C18  C17  119.71  3.000
 X2A  H53  C18  C19  119.69  3.000
 X2A  C17  C18  C19  120.60  3.000
 X2A  H54  C17  C16  119.67  3.000
 X2A  H54  C17  C18  120.23  3.000
 X2A  C16  C17  C18  120.11  3.000
 X2A  C20  C16  C15  120.05  3.000
 X2A  C20  C16  C17  121.34  3.000
 X2A  C15  C16  C17  118.59  3.000
 X2A  H55  C15  C16  119.01  3.000
 X2A  H55  C15  C14  118.92  3.000
 X2A  C16  C15  C14  122.07  3.000
 X2A  H57  C20  H56  105.64  3.000
 X2A  H57  C20  N2   107.68  3.000
 X2A  H56  C20  N2   113.96  3.000
 X2A  H57  C20  C16  108.32  3.000
 X2A  H56  C20  C16  108.59  3.000
 X2A  N2   C20  C16  112.31  3.000
 X2A  H59  N2   H58  106.02  3.000
 X2A  H59  N2   C20  109.20  3.000
 X2A  H58  N2   C20  109.51  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
 X2A  CONST_01  C39  C40  C41  C36     0.00   0.0  0
 X2A  CONST_02  C39  C38  C37  C36     0.00   0.0  0
 X2A  CONST_03  C38  C39  C40  C41     0.00   0.0  0
 X2A  CONST_04  C38  C37  C36  C41     0.00   0.0  0
 X2A  CONST_05  C37  C38  C39  C40     0.00   0.0  0
 X2A  CONST_06  C37  C36  C41  C40     0.00   0.0  0
 X2A  CONST_07  C25  C26  C27  C28     0.00   0.0  0
 X2A  CONST_08  C25  C24  C29  C28     0.00   0.0  0
 X2A  CONST_09  C24  C25  C26  C27     0.00   0.0  0
 X2A  CONST_10  C24  C29  C28  C27     0.00   0.0  0
 X2A  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 X2A  CONST_12  C29  C24  C25  C26     0.00   0.0  0
 X2A  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 X2A  CONST_14  C5   C6   C7   C2      0.00   0.0  0
 X2A  CONST_15  C4   C3   C2   C7      0.00   0.0  0
 X2A  CONST_16  C4   C5   C6   C7      0.00   0.0  0
 X2A  CONST_17  C3   C4   C5   C6      0.00   0.0  0
 X2A  CONST_18  C3   C2   C7   C6      0.00   0.0  0
 X2A  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 X2A  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 X2A  CONST_21  C16  C15  C14  C19     0.00   0.0  0
 X2A  CONST_22  C16  C17  C18  C19     0.00   0.0  0
 X2A  CONST_23  C15  C14  C19  C18     0.00   0.0  0
 X2A  CONST_24  C15  C16  C17  C18     0.00   0.0  0
 X2A  CONST_25  C40  C41  C36  C33   180.00   0.0  0
 X2A  CONST_26  C38  C37  C36  C33   180.00   0.0  0
 X2A  CONST_27  C16  C15  C14  C11   180.00   0.0  0
 X2A  CONST_28  C18  C19  C14  C11   180.00   0.0  0
 X2A  CONST_29  C26  C27  C28  C30   180.00   0.0  0
 X2A  CONST_30  C24  C29  C28  C30   180.00   0.0  0
 X2A  CONST_31  C42  C38  C37  C36   180.00   0.0  0
 X2A  CONST_32  C42  C38  C39  C40   180.00   0.0  0
 X2A  CONST_33  N3   C24  C29  C28   180.00   0.0  0
 X2A  CONST_34  N3   C24  C25  C26   180.00   0.0  0
 X2A  CONST_35  C4   C3   C2   N     180.00   0.0  0
 X2A  CONST_36  C6   C7   C2   N     180.00   0.0  0
 X2A  CONST_37  C8   C6   C7   C2    180.00   0.0  0
 X2A  CONST_38  C8   C6   C5   C4    180.00   0.0  0
 X2A  CONST_39  C20  C16  C15  C14   180.00   0.0  0
 X2A  CONST_40  C20  C16  C17  C18   180.00   0.0  0
 X2A  CONST_41  C28  C30  N4   C35   180.00   0.0  0
 X2A  CONST_43  C9   N1   C8   C6    180.00   0.0  0
 X2A  CONST_45  H6   C41  C36  C33     0.00   0.0  0
 X2A  CONST_46  H14  C37  C36  C33     0.00   0.0  0
 X2A  CONST_47  H7   C40  C41  C36   180.00   0.0  0
 X2A  CONST_48  H8   C39  C40  C41   180.00   0.0  0
 X2A  CONST_49  H20  C26  C27  C28   180.00   0.0  0
 X2A  CONST_50  H21  C25  C26  C27   180.00   0.0  0
 X2A  CONST_51  H22  C29  C28  C27   180.00   0.0  0
 X2A  CONST_52  H19  C27  C26  C25   180.00   0.0  0
 X2A  CONST_53  H41  C4   C3   C2    180.00   0.0  0
 X2A  CONST_54  H42  C3   C2   C7    180.00   0.0  0
 X2A  CONST_55  H40  C5   C6   C7    180.00   0.0  0
 X2A  CONST_56  H39  C7   C6   C5    180.00   0.0  0
 X2A  CONST_57  H55  C15  C14  C11     0.00   0.0  0
 X2A  CONST_58  H52  C19  C14  C11     0.00   0.0  0
 X2A  CONST_59  H53  C18  C19  C14   180.00   0.0  0
 X2A  CONST_60  H54  C17  C18  C19   180.00   0.0  0
 X2A  CONST_61  C35  N4   C30  O4      0.00   0.0  0
 X2A  CONST_63  C22  C23  N3   C24   180.00   0.0  0
 X2A  CONST_64  C2   N    C1   C     180.00   0.0  0
 X2A  CONST_65  C9   N1   C8   O1      0.00   0.0  0
 X2A  CONST_67  C23  N3   C24  C25     0.00   0.0  0
 X2A  CONST_68  C23  N3   C24  C29   180.00   0.0  0
 X2A  CONST_69  C3   C2   N    C1    180.00   0.0  0
 X2A  CONST_70  C7   C2   N    C1      0.00   0.0  0
 X2A  CONST_71  H23  N3   C24  C25   180.00   0.0  0
 X2A  CONST_72  H38  N    C2   C7    180.00   0.0  0
 X2A  CONST_73  O3   C23  N3   C24     0.00   0.0  0
 X2A  CONST_74  C2   N    C1   O       0.00   0.0  0
 X2A  Var_01    C33  C34  C35  N4    -56.17  30.0  1
 X2A  Var_02    C33  C32  C31  N4     55.26  30.0  1
 X2A  Var_03    C32  C31  N4   C35   -57.42  30.0  1
 X2A  Var_04    C31  N4   C35  C34    58.40  30.0  1
 X2A  Var_05    C49  C21  O2   C22   -97.56  30.0  1
 X2A  Var_06    C46  C45  C44  C43    19.79  30.0  1
 X2A  Var_07    C48  C49  C21  O2    -93.27  30.0  3
 X2A  Var_08    C48  C47  C21  O2     97.00  30.0  3
 X2A  Var_09    C47  C48  C49  C21   -18.51  30.0  1
 X2A  Var_10    C11  C10  C9   N1    -55.63  30.0  1
 X2A  Var_11    C11  C12  C13  N1     54.91  30.0  1
 X2A  Var_12    C10  C9   N1   C13    56.36  30.0  1
 X2A  Var_13    C9   N1   C13  C12   -55.45  30.0  1
 X2A  Var_14    C27  C28  C30  N4     53.62  30.0  2
 X2A  Var_15    N1   C8   C6   C7   -134.43  30.0  2
 X2A  Var_16    N5   C42  C38  C39    30.86  30.0  2
 X2A  Var_17    N2   C20  C16  C17    35.88  30.0  2
 X2A  Var_18    H11  N5   C42  C38    70.93  30.0  3
 X2A  Var_19    H58  N2   C20  C16    71.09  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
 X2A  chir_01  C33  C36  C34  C32  negativ
 X2A  chir_02  C22  O2   O5   C43  positiv
 X2A  chir_03  C43  C46  C44  C22  negativ
 X2A  chir_04  C    O5   C21  C1   positiv
 X2A  chir_05  C11  C10  C12  C14  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
 X2A  plan-1  O4   0.020
 X2A  plan-1  C30  0.020
 X2A  plan-1  N4   0.020
 X2A  plan-1  C35  0.020
 X2A  plan-1  C31  0.020
 X2A  plan-1  C28  0.020
 X2A  plan-2  C24  0.020
 X2A  plan-2  N3   0.020
 X2A  plan-2  C23  0.020
 X2A  plan-2  O3   0.020
 X2A  plan-2  C22  0.020
 X2A  plan-2  H23  0.020
 X2A  plan-3  C    0.020
 X2A  plan-3  C1   0.020
 X2A  plan-3  O    0.020
 X2A  plan-3  N    0.020
 X2A  plan-3  C2   0.020
 X2A  plan-3  H38  0.020
 X2A  plan-4  C33  0.020
 X2A  plan-4  C36  0.020
 X2A  plan-4  C41  0.020
 X2A  plan-4  C40  0.020
 X2A  plan-4  C39  0.020
 X2A  plan-4  C38  0.020
 X2A  plan-4  C42  0.020
 X2A  plan-4  C37  0.020
 X2A  plan-4  H6   0.020
 X2A  plan-4  H7   0.020
 X2A  plan-4  H8   0.020
 X2A  plan-4  H14  0.020
 X2A  plan-5  C30  0.020
 X2A  plan-5  C28  0.020
 X2A  plan-5  C27  0.020
 X2A  plan-5  C26  0.020
 X2A  plan-5  C25  0.020
 X2A  plan-5  C29  0.020
 X2A  plan-5  C24  0.020
 X2A  plan-5  N3   0.020
 X2A  plan-5  H19  0.020
 X2A  plan-5  H20  0.020
 X2A  plan-5  H21  0.020
 X2A  plan-5  H22  0.020
 X2A  plan-6  N    0.020
 X2A  plan-6  C2   0.020
 X2A  plan-6  C7   0.020
 X2A  plan-6  C6   0.020
 X2A  plan-6  C5   0.020
 X2A  plan-6  C4   0.020
 X2A  plan-6  C3   0.020
 X2A  plan-6  C8   0.020
 X2A  plan-6  H39  0.020
 X2A  plan-6  H40  0.020
 X2A  plan-6  H41  0.020
 X2A  plan-6  H42  0.020
 X2A  plan-7  C6   0.020
 X2A  plan-7  C8   0.020
 X2A  plan-7  O1   0.020
 X2A  plan-7  N1   0.020
 X2A  plan-7  C13  0.020
 X2A  plan-7  C9   0.020
 X2A  plan-8  C11  0.020
 X2A  plan-8  C14  0.020
 X2A  plan-8  C19  0.020
 X2A  plan-8  C18  0.020
 X2A  plan-8  C17  0.020
 X2A  plan-8  C16  0.020
 X2A  plan-8  C15  0.020
 X2A  plan-8  C20  0.020
 X2A  plan-8  H52  0.020
 X2A  plan-8  H53  0.020
 X2A  plan-8  H54  0.020
 X2A  plan-8  H55  0.020

