# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 15:56:56 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: 4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCCC6)C5)cc4
#
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
 VAT  VAT  "4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide"
  ligand  80  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_VAT
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
 VAT  C10  C  CH2   0  -0.318  -43.9544  28.5024  21.3952
 VAT  C13  C  C     0  -0.252  -42.9489  26.2372  21.2433
 VAT  C15  C  CH2   0  -0.439  -44.0007  24.0532  22.3272
 VAT  C17  C  CH2   0  -0.447  -42.6176  24.0358  24.3540
 VAT  C20  C  CR16  0  -0.257  -45.4841  31.6401  22.8769
 VAT  C22  C  CH2   0  -0.440  -44.3209  36.5922  24.4440
 VAT  C24  C  CH2   0  -0.347  -42.3450  37.5488  23.2583
 VAT  C02  C  CT    0   0.214  -43.4015  36.1621  25.5859
 VAT  C03  C  CH2   0  -0.315  -43.8704  34.8451  26.2341
 VAT  C06  C  CR6   0  -0.046  -44.6205  31.9310  23.9311
 VAT  C07  C  CR16  0  -0.281  -43.5605  31.0621  24.1810
 VAT  C08  C  CR16  0  -0.276  -43.3526  29.9485  23.3816
 VAT  C09  C  CR6   0   0.080  -44.1972  29.6733  22.3104
 VAT  C12  C  C     0  -0.254  -43.9852  26.6041  23.0107
 VAT  C14  C  C     0  -0.087  -43.2336  25.3671  22.4758
 VAT  C16  C  CH2   0  -0.447  -43.5940  23.1782  23.5350
 VAT  C18  C  CH2   0  -0.426  -42.0236  24.9913  23.3254
 VAT  C19  C  CR16  0  -0.290  -45.2706  30.5299  22.0779
 VAT  C23  C  CH2   0  -0.431  -43.7844  37.8052  23.6848
 VAT  C25  C  CH2   0  -0.359  -41.9601  36.0235  25.0683
 VAT  C27  C  CR6   0   0.557  -40.9076  38.2251  25.1304
 VAT  C29  C  CR16  0   0.052  -39.7716  38.8384  26.9952
 VAT  C31  C  CR6   0   0.525  -40.1001  40.4475  25.4546
 VAT  C33  C  CH2   0  -0.367  -40.4219  42.3071  23.8684
 VAT  C34  C  CR6   0   0.081  -41.9311  42.3525  23.7591
 VAT  C35  C  CR16  0  -0.298  -42.5509  42.0654  22.5473
 VAT  C36  C  CR16  0  -0.241  -43.9344  42.1083  22.4287
 VAT  C37  C  CR16  0  -0.267  -44.7160  42.4379  23.5273
 VAT  C38  C  CR16  0  -0.239  -44.1041  42.7273  24.7411
 VAT  C39  C  CR16  0  -0.281  -42.7217  42.6853  24.8552
 VAT  C40  C  CR16  0  -0.501  -40.7646  39.5283  24.6444
 VAT  N04  N  NH1   0  -0.653  -43.8239  33.6909  25.3693
 VAT  N11  N  N     0  -0.418  -43.2577  27.4262  22.0405
 VAT  N26  N  NT    0  -0.472  -41.5244  37.2437  24.4184
 VAT  N28  N  N     0  -0.503  -40.3961  37.8868  26.3291
 VAT  N30  N  N     0  -0.484  -39.5897  40.0963  26.6505
 VAT  N32  N  NH1   0  -0.654  -39.9330  41.7358  25.0951
 VAT  O01  O  OH1   0  -0.667  -43.4697  37.1783  26.5672
 VAT  O21  O  O     0  -0.483  -46.0207  33.6176  24.8348
 VAT  H1   H  HCH2  0   0.209  -44.9165  28.1759  20.9642
 VAT  H2   H  HCH2  0   0.256  -43.3459  28.8410  20.5490
 VAT  H3   H  H     0   0.221  -41.9421  26.2057  20.8164
 VAT  H4   H  H     0   0.205  -43.6789  26.0574  20.4406
 VAT  H5   H  HCH2  0   0.229  -45.0776  24.2227  22.2758
 VAT  H6   H  HCH2  0   0.231  -43.7176  23.5690  21.3895
 VAT  H7   H  HCH2  0   0.220  -43.1581  24.6070  25.1143
 VAT  H8   H  HCH2  0   0.229  -41.8664  23.4413  24.8757
 VAT  H9   H  HCR6  0   0.255  -46.3249  32.2906  22.6760
 VAT  H10  H  HCH2  0   0.234  -44.4206  35.7632  23.7384
 VAT  H11  H  HCH2  0   0.241  -45.3210  36.7930  24.8367
 VAT  H12  H  HCH2  0   0.252  -42.3070  36.6796  22.5955
 VAT  H13  H  HCH2  0   0.265  -41.9323  38.3793  22.6908
 VAT  H14  H  HCH2  0   0.256  -43.2363  34.6402  27.1023
 VAT  H15  H  HCH2  0   0.258  -44.8888  34.9732  26.6009
 VAT  H16  H  HCR6  0   0.255  -42.8902  31.2218  25.0169
 VAT  H17  H  HCR6  0   0.253  -42.5273  29.2823  23.5956
 VAT  H18  H  H     0   0.205  -45.0640  26.5510  22.8029
 VAT  H19  H  H     0   0.221  -43.8443  26.8781  24.0607
 VAT  H20  H  HCH2  0   0.228  -44.4539  22.8612  24.1262
 VAT  H21  H  HCH2  0   0.224  -43.0981  22.2681  23.1932
 VAT  H22  H  HCH2  0   0.230  -41.5233  25.8565  23.7656
 VAT  H23  H  HCH2  0   0.222  -41.2883  24.4687  22.7035
 VAT  H24  H  HCR6  0   0.251  -45.9522  30.3257  21.2603
 VAT  H25  H  HCH2  0   0.238  -44.4011  37.9933  22.8035
 VAT  H26  H  HCH2  0   0.229  -43.8302  38.7070  24.3007
 VAT  H27  H  HCH2  0   0.273  -41.2813  35.7689  25.8815
 VAT  H28  H  HCH2  0   0.252  -41.8999  35.2164  24.3330
 VAT  H29  H  HCR6  0   0.242  -39.3589  38.5464  27.9573
 VAT  H30  H  HCH2  0   0.285  -40.0212  43.3200  23.8105
 VAT  H31  H  HCH2  0   0.254  -40.0151  41.7701  23.0053
 VAT  H32  H  HCR6  0   0.251  -41.9477  41.7941  21.6880
 VAT  H33  H  HCR6  0   0.253  -44.4005  41.8759  21.4797
 VAT  H34  H  HCR6  0   0.253  -45.7945  42.4660  23.4402
 VAT  H35  H  HCR6  0   0.253  -44.7063  42.9845  25.6031
 VAT  H36  H  HCR6  0   0.247  -42.2567  42.9043  25.8090
 VAT  H37  H  HCR6  0   0.276  -41.1771  39.8309  23.6972
 VAT  H38  H  HNH1  0   0.410  -42.9202  33.2762  25.2148
 VAT  H40  H  HNH1  0   0.390  -39.4598  42.3293  25.7552
 VAT  H41  H  HOH1  0   0.445  -42.7360  37.0677  27.1832
 VAT  C05  C  C     0   0.530  -44.8931  33.1501  24.7542

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
 VAT  C10  C09  single    1.506  0.020  1.506
 VAT  C10  N11  single    1.435  0.020  1.435
 VAT  C13  C14  single    1.535  0.020  1.535
 VAT  C13  N11  single    1.464  0.020  1.464
 VAT  C15  C14  single    1.529  0.020  1.529
 VAT  C15  C16  single    1.546  0.020  1.546
 VAT  C17  C16  single    1.536  0.020  1.536
 VAT  C17  C18  single    1.524  0.020  1.524
 VAT  C20  C06  aromatic  1.393  0.020  1.393
 VAT  C20  C19  aromatic  1.384  0.020  1.384
 VAT  C22  C02  single    1.528  0.020  1.528
 VAT  C22  C23  single    1.528  0.020  1.528
 VAT  C24  C23  single    1.523  0.020  1.523
 VAT  C24  N26  single    1.453  0.020  1.453
 VAT  C02  C03  single    1.541  0.020  1.541
 VAT  C02  C25  single    1.538  0.020  1.538
 VAT  C02  O01  single    1.414  0.020  1.414
 VAT  C03  N04  single    1.443  0.020  1.443
 VAT  C05  C06  single    1.496  0.020  1.496
 VAT  C05  N04  single    1.347  0.020  1.347
 VAT  C05  O21  double    1.223  0.020  1.223
 VAT  C06  C07  aromatic  1.393  0.020  1.393
 VAT  C07  C08  aromatic  1.386  0.020  1.386
 VAT  C08  C09  aromatic  1.392  0.020  1.392
 VAT  C09  C19  aromatic  1.393  0.020  1.393
 VAT  C12  C14  single    1.543  0.020  1.543
 VAT  C12  N11  single    1.465  0.020  1.465
 VAT  C14  C18  single    1.525  0.020  1.525
 VAT  C25  N26  single    1.450  0.020  1.450
 VAT  C27  C40  aromatic  1.398  0.020  1.398
 VAT  C27  N26  single    1.360  0.020  1.360
 VAT  C27  N28  aromatic  1.346  0.020  1.346
 VAT  C29  N28  aromatic  1.319  0.020  1.319
 VAT  C29  N30  aromatic  1.317  0.020  1.317
 VAT  C31  C40  aromatic  1.394  0.020  1.394
 VAT  C31  N30  aromatic  1.347  0.020  1.347
 VAT  C31  N32  single    1.348  0.020  1.348
 VAT  C33  N32  single    1.439  0.020  1.439
 VAT  C34  C35  aromatic  1.391  0.020  1.391
 VAT  C34  C39  aromatic  1.392  0.020  1.392
 VAT  C35  C36  aromatic  1.389  0.020  1.389
 VAT  C36  C37  aromatic  1.388  0.020  1.388
 VAT  C37  C38  aromatic  1.390  0.020  1.390
 VAT  C38  C39  aromatic  1.388  0.020  1.388
 VAT  C33  C34  single    1.514  0.020  1.514
 VAT  C10  H1   single    0.970  0.020  1.090
 VAT  C10  H2   single    0.970  0.020  1.090
 VAT  C13  H3   single    0.970  0.020  1.090
 VAT  C13  H4   single    0.970  0.020  1.090
 VAT  C15  H5   single    0.970  0.020  1.090
 VAT  C15  H6   single    0.970  0.020  1.090
 VAT  C17  H7   single    0.970  0.020  1.090
 VAT  C17  H8   single    0.970  0.020  1.090
 VAT  C20  H9   single    0.930  0.020  1.080
 VAT  C22  H10  single    0.970  0.020  1.090
 VAT  C22  H11  single    0.970  0.020  1.090
 VAT  C24  H12  single    0.970  0.020  1.090
 VAT  C24  H13  single    0.970  0.020  1.090
 VAT  C03  H14  single    0.970  0.020  1.090
 VAT  C03  H15  single    0.970  0.020  1.090
 VAT  C07  H16  single    0.930  0.020  1.080
 VAT  C08  H17  single    0.930  0.020  1.080
 VAT  C12  H18  single    0.970  0.020  1.090
 VAT  C12  H19  single    0.970  0.020  1.090
 VAT  C16  H20  single    0.970  0.020  1.090
 VAT  C16  H21  single    0.970  0.020  1.090
 VAT  C18  H22  single    0.970  0.020  1.090
 VAT  C18  H23  single    0.970  0.020  1.090
 VAT  C19  H24  single    0.930  0.020  1.080
 VAT  C23  H25  single    0.970  0.020  1.090
 VAT  C23  H26  single    0.970  0.020  1.090
 VAT  C25  H27  single    0.970  0.020  1.090
 VAT  C25  H28  single    0.970  0.020  1.090
 VAT  C29  H29  single    0.930  0.020  1.080
 VAT  C33  H30  single    0.970  0.020  1.090
 VAT  C33  H31  single    0.970  0.020  1.090
 VAT  C35  H32  single    0.930  0.020  1.080
 VAT  C36  H33  single    0.930  0.020  1.080
 VAT  C37  H34  single    0.930  0.020  1.080
 VAT  C38  H35  single    0.930  0.020  1.080
 VAT  C39  H36  single    0.930  0.020  1.080
 VAT  C40  H37  single    0.930  0.020  1.080
 VAT  N04  H38  single    0.860  0.020  1.020
 VAT  N32  H40  single    0.860  0.020  1.020
 VAT  O01  H41  single    0.850  0.020  0.980

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
 VAT  H2   C10  H1   105.89  3.000
 VAT  H2   C10  N11  108.02  3.000
 VAT  H1   C10  N11  112.14  3.000
 VAT  H2   C10  C09  108.58  3.000
 VAT  H1   C10  C09  109.08  3.000
 VAT  N11  C10  C09  112.84  3.000
 VAT  H4   C13  H3   108.74  3.000
 VAT  H4   C13  N11  112.96  3.000
 VAT  H3   C13  N11  115.46  3.000
 VAT  H4   C13  C14  111.73  3.000
 VAT  H3   C13  C14  117.88  3.000
 VAT  N11  C13  C14   89.08  3.000
 VAT  H6   C15  H5   106.51  3.000
 VAT  H6   C15  C16  110.58  3.000
 VAT  H5   C15  C16  112.60  3.000
 VAT  H6   C15  C14  109.53  3.000
 VAT  H5   C15  C14  111.48  3.000
 VAT  C16  C15  C14  106.17  3.000
 VAT  H8   C17  H7   107.01  3.000
 VAT  H8   C17  C18  113.32  3.000
 VAT  H7   C17  C18  109.53  3.000
 VAT  H8   C17  C16  112.85  3.000
 VAT  H7   C17  C16  110.37  3.000
 VAT  C18  C17  C16  103.76  3.000
 VAT  H9   C20  C19  119.66  3.000
 VAT  H9   C20  C06  119.78  3.000
 VAT  C19  C20  C06  120.56  3.000
 VAT  H11  C22  H10  106.72  3.000
 VAT  H11  C22  C23  110.72  3.000
 VAT  H10  C22  C23  108.26  3.000
 VAT  H11  C22  C02  109.50  3.000
 VAT  H10  C22  C02  108.89  3.000
 VAT  C23  C22  C02  112.55  3.000
 VAT  H13  C24  H12  106.12  3.000
 VAT  H13  C24  N26  111.26  3.000
 VAT  H12  C24  N26  107.29  3.000
 VAT  H13  C24  C23  112.10  3.000
 VAT  H12  C24  C23  109.65  3.000
 VAT  N26  C24  C23  110.21  3.000
 VAT  O01  C02  C25  110.09  3.000
 VAT  O01  C02  C03  107.91  3.000
 VAT  C25  C02  C03  110.48  3.000
 VAT  O01  C02  C22  106.69  3.000
 VAT  C25  C02  C22  109.74  3.000
 VAT  C03  C02  C22  111.84  3.000
 VAT  H15  C03  H14  107.24  3.000
 VAT  H15  C03  N04  109.01  3.000
 VAT  H14  C03  N04  107.88  3.000
 VAT  H15  C03  C02  108.99  3.000
 VAT  H14  C03  C02  108.51  3.000
 VAT  N04  C03  C02  114.94  3.000
 VAT  C07  C06  C05  123.24  3.000
 VAT  C07  C06  C20  118.49  3.000
 VAT  C05  C06  C20  118.26  3.000
 VAT  H16  C07  C08  118.07  3.000
 VAT  H16  C07  C06  121.15  3.000
 VAT  C08  C07  C06  120.77  3.000
 VAT  H17  C08  C09  119.57  3.000
 VAT  H17  C08  C07  119.66  3.000
 VAT  C09  C08  C07  120.77  3.000
 VAT  C19  C09  C08  118.33  3.000
 VAT  C19  C09  C10  120.07  3.000
 VAT  C08  C09  C10  121.59  3.000
 VAT  H19  C12  H18  108.64  3.000
 VAT  H19  C12  N11  115.53  3.000
 VAT  H18  C12  N11  112.89  3.000
 VAT  H19  C12  C14  118.08  3.000
 VAT  H18  C12  C14  111.93  3.000
 VAT  N11  C12  C14   88.76  3.000
 VAT  C18  C14  C12  113.01  3.000
 VAT  C18  C14  C15  103.91  3.000
 VAT  C12  C14  C15  118.57  3.000
 VAT  C18  C14  C13  116.08  3.000
 VAT  C12  C14  C13   85.08  3.000
 VAT  C15  C14  C13  120.14  3.000
 VAT  H21  C16  H20  106.60  3.000
 VAT  H21  C16  C17  110.10  3.000
 VAT  H20  C16  C17  111.99  3.000
 VAT  H21  C16  C15  110.29  3.000
 VAT  H20  C16  C15  112.37  3.000
 VAT  C17  C16  C15  105.53  3.000
 VAT  H23  C18  H22  107.41  3.000
 VAT  H23  C18  C14  109.49  3.000
 VAT  H22  C18  C14  113.12  3.000
 VAT  H23  C18  C17  110.22  3.000
 VAT  H22  C18  C17  113.77  3.000
 VAT  C14  C18  C17  102.77  3.000
 VAT  H24  C19  C09  119.65  3.000
 VAT  H24  C19  C20  119.31  3.000
 VAT  C09  C19  C20  121.04  3.000
 VAT  H26  C23  H25  106.80  3.000
 VAT  H26  C23  C24  109.66  3.000
 VAT  H25  C23  C24  109.68  3.000
 VAT  H26  C23  C22  111.11  3.000
 VAT  H25  C23  C22  109.84  3.000
 VAT  C24  C23  C22  109.71  3.000
 VAT  H28  C25  H27  107.16  3.000
 VAT  H28  C25  N26  107.66  3.000
 VAT  H27  C25  N26  110.12  3.000
 VAT  H28  C25  C02  110.15  3.000
 VAT  H27  C25  C02  110.72  3.000
 VAT  N26  C25  C02  110.91  3.000
 VAT  N28  C27  N26  117.19  3.000
 VAT  N28  C27  C40  120.32  3.000
 VAT  N26  C27  C40  122.47  3.000
 VAT  H29  C29  N30  115.85  3.000
 VAT  H29  C29  N28  115.66  3.000
 VAT  N30  C29  N28  128.49  3.000
 VAT  N32  C31  N30  116.04  3.000
 VAT  N32  C31  C40  122.30  3.000
 VAT  N30  C31  C40  121.66  3.000
 VAT  H31  C33  H30  106.09  3.000
 VAT  H31  C33  N32  110.55  3.000
 VAT  H30  C33  N32  106.81  3.000
 VAT  H31  C33  C34  109.16  3.000
 VAT  H30  C33  C34  109.55  3.000
 VAT  N32  C33  C34  114.34  3.000
 VAT  C39  C34  C35  118.83  3.000
 VAT  C39  C34  C33  121.10  3.000
 VAT  C35  C34  C33  120.06  3.000
 VAT  H32  C35  C36  119.61  3.000
 VAT  H32  C35  C34  119.61  3.000
 VAT  C36  C35  C34  120.78  3.000
 VAT  H33  C36  C37  120.16  3.000
 VAT  H33  C36  C35  119.80  3.000
 VAT  C37  C36  C35  120.04  3.000
 VAT  H34  C37  C38  120.23  3.000
 VAT  H34  C37  C36  120.24  3.000
 VAT  C38  C37  C36  119.52  3.000
 VAT  H35  C38  C39  119.72  3.000
 VAT  H35  C38  C37  120.01  3.000
 VAT  C39  C38  C37  120.27  3.000
 VAT  H36  C39  C38  119.59  3.000
 VAT  H36  C39  C34  119.86  3.000
 VAT  C38  C39  C34  120.55  3.000
 VAT  H37  C40  C31  120.58  3.000
 VAT  H37  C40  C27  121.92  3.000
 VAT  C31  C40  C27  117.47  3.000
 VAT  H38  N04  C05  118.52  3.000
 VAT  H38  N04  C03  116.78  3.000
 VAT  C05  N04  C03  124.70  3.000
 VAT  C12  N11  C13   90.55  3.000
 VAT  C12  N11  C10  118.52  3.000
 VAT  C13  N11  C10  117.80  3.000
 VAT  C27  N26  C25  120.59  3.000
 VAT  C27  N26  C24  121.50  3.000
 VAT  C25  N26  C24  111.40  3.000
 VAT  C29  N28  C27  116.63  3.000
 VAT  C31  N30  C29  115.41  3.000
 VAT  H40  N32  C33  119.01  3.000
 VAT  H40  N32  C31  116.56  3.000
 VAT  C33  N32  C31  124.39  3.000
 VAT  H41  O01  C02  108.91  3.000
 VAT  O21  C05  N04  123.25  3.000
 VAT  O21  C05  C06  121.04  3.000
 VAT  N04  C05  C06  115.71  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
 VAT  CONST_01  C08  C07  C06  C20     0.00   0.0  0
 VAT  CONST_02  C08  C09  C19  C20     0.00   0.0  0
 VAT  CONST_03  C09  C19  C20  C06     0.00   0.0  0
 VAT  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 VAT  CONST_05  C19  C20  C06  C07     0.00   0.0  0
 VAT  CONST_06  C19  C09  C08  C07     0.00   0.0  0
 VAT  CONST_07  N30  C31  C40  C27     0.00   0.0  0
 VAT  CONST_08  N30  C29  N28  C27     0.00   0.0  0
 VAT  CONST_09  C40  C27  N28  C29     0.00   0.0  0
 VAT  CONST_10  C40  C31  N30  C29     0.00   0.0  0
 VAT  CONST_11  N28  C27  C40  C31     0.00   0.0  0
 VAT  CONST_12  N28  C29  N30  C31     0.00   0.0  0
 VAT  CONST_13  C37  C36  C35  C34     0.00   0.0  0
 VAT  CONST_14  C37  C38  C39  C34     0.00   0.0  0
 VAT  CONST_15  C38  C39  C34  C35     0.00   0.0  0
 VAT  CONST_16  C38  C37  C36  C35     0.00   0.0  0
 VAT  CONST_17  C39  C34  C35  C36     0.00   0.0  0
 VAT  CONST_18  C39  C38  C37  C36     0.00   0.0  0
 VAT  CONST_19  N26  C27  N28  C29   180.00   0.0  0
 VAT  CONST_20  N26  C27  C40  C31   180.00   0.0  0
 VAT  CONST_21  C07  C08  C09  C10   180.00   0.0  0
 VAT  CONST_22  C20  C19  C09  C10   180.00   0.0  0
 VAT  CONST_23  C19  C20  C06  C05   180.00   0.0  0
 VAT  CONST_24  C08  C07  C06  C05   180.00   0.0  0
 VAT  CONST_25  N32  C31  C40  C27   180.00   0.0  0
 VAT  CONST_26  N32  C31  N30  C29   180.00   0.0  0
 VAT  CONST_27  C36  C35  C34  C33   180.00   0.0  0
 VAT  CONST_28  C38  C39  C34  C33   180.00   0.0  0
 VAT  CONST_29  H16  C07  C06  C20   180.00   0.0  0
 VAT  CONST_30  H24  C19  C20  C06   180.00   0.0  0
 VAT  CONST_31  H17  C08  C07  C06   180.00   0.0  0
 VAT  CONST_32  H9   C20  C06  C07   180.00   0.0  0
 VAT  CONST_33  H24  C19  C09  C08   180.00   0.0  0
 VAT  CONST_34  H16  C07  C08  C09   180.00   0.0  0
 VAT  CONST_35  H9   C20  C19  C09   180.00   0.0  0
 VAT  CONST_36  H17  C08  C09  C19   180.00   0.0  0
 VAT  CONST_37  H29  C29  N28  C27   180.00   0.0  0
 VAT  CONST_38  H29  C29  N30  C31   180.00   0.0  0
 VAT  CONST_39  H33  C36  C35  C34   180.00   0.0  0
 VAT  CONST_40  H35  C38  C39  C34   180.00   0.0  0
 VAT  CONST_41  H36  C39  C34  C35   180.00   0.0  0
 VAT  CONST_42  H34  C37  C36  C35   180.00   0.0  0
 VAT  CONST_43  H35  C38  C37  C36   180.00   0.0  0
 VAT  CONST_44  H32  C35  C36  C37   180.00   0.0  0
 VAT  CONST_45  H36  C39  C38  C37   180.00   0.0  0
 VAT  CONST_46  H33  C36  C37  C38   180.00   0.0  0
 VAT  CONST_47  H32  C35  C34  C39   180.00   0.0  0
 VAT  CONST_48  H34  C37  C38  C39   180.00   0.0  0
 VAT  CONST_49  H37  C40  C27  N26     0.00   0.0  0
 VAT  CONST_50  H37  C40  C27  N28   180.00   0.0  0
 VAT  CONST_51  H37  C40  C31  N30   180.00   0.0  0
 VAT  CONST_52  C40  C31  N32  C33     0.00   0.0  0
 VAT  CONST_53  N30  C31  N32  C33   180.00   0.0  0
 VAT  CONST_54  H40  N32  C31  C40   180.00   0.0  0
 VAT  CONST_55  H40  N32  C31  N30     0.00   0.0  0
 VAT  CONST_56  C06  C05  N04  C03   180.00   0.0  0
 VAT  CONST_57  H38  N04  C05  C06     0.00   0.0  0
 VAT  CONST_58  O21  C05  N04  C03     0.00   0.0  0
 VAT  CONST_59  H38  N04  C05  O21   180.00   0.0  0
 VAT  Var_01    C16  C15  C14  C13   156.10  30.0  1
 VAT  Var_02    N11  C12  C14  C13   -18.69  30.0  3
 VAT  Var_03    C17  C18  C14  C13  -174.52  30.0  1
 VAT  Var_04    N11  C13  C14  C15   139.03  30.0  3
 VAT  Var_05    N11  C12  C14  C15  -140.49  30.0  3
 VAT  Var_06    C17  C18  C14  C15   -40.32  30.0  1
 VAT  Var_07    C18  C17  C16  C15   -25.72  30.0  1
 VAT  Var_08    C14  C15  C16  C17     0.91  30.0  1
 VAT  Var_09    C12  C14  C18  C17    89.51  30.0  1
 VAT  Var_10    N26  C24  C23  C22   -56.98  30.0  1
 VAT  Var_11    C02  C22  C23  C24    51.93  30.0  1
 VAT  Var_12    C02  C25  N26  C24   -61.90  30.0  1
 VAT  Var_13    C40  C27  N26  C24   -14.73  30.0  2
 VAT  Var_14    N28  C27  N26  C24   167.03  30.0  2
 VAT  Var_15    C27  N26  C25  C02    90.16  30.0  1
 VAT  Var_16    C16  C15  C14  C12  -102.17  30.0  1
 VAT  Var_17    C16  C17  C18  C14    40.89  30.0  1
 VAT  Var_18    C18  C14  C15  C16    24.22  30.0  1
 VAT  Var_19    N11  C13  C14  C18   -94.55  30.0  3
 VAT  Var_20    N11  C12  C14  C18    97.59  30.0  3
 VAT  Var_21    C25  N26  C24  C23    63.20  30.0  1
 VAT  Var_22    C27  N26  C24  C23   -88.57  30.0  1
 VAT  Var_23    C40  C27  N26  C25  -163.96  30.0  2
 VAT  Var_24    N28  C27  N26  C25    17.81  30.0  2
 VAT  Var_25    C14  C13  N11  C10  -142.67  30.0  1
 VAT  Var_26    C14  C12  N11  C10   141.98  30.0  1
 VAT  Var_27    C09  C10  N11  C13  -179.22  30.0  2
 VAT  Var_28    N11  C10  C09  C08    27.61  30.0  2
 VAT  Var_29    C12  N11  C10  C09    73.39  30.0  3
 VAT  Var_30    N11  C10  C09  C19  -153.83  30.0  2
 VAT  Var_31    H5   C15  C14  C13   -80.94  30.0  1
 VAT  Var_32    H6   C15  C14  C13    36.68  30.0  1
 VAT  Var_33    H18  C12  C14  C13    95.56  30.0  3
 VAT  Var_34    H19  C12  C14  C13  -137.18  30.0  3
 VAT  Var_35    H22  C18  C14  C13    62.38  30.0  1
 VAT  Var_36    H23  C18  C14  C13   -57.37  30.0  1
 VAT  Var_37    H18  C12  N11  C13   -93.80  30.0  1
 VAT  Var_38    H19  C12  N11  C13   140.31  30.0  1
 VAT  Var_39    H3   C13  C14  C15  -102.41  30.0  3
 VAT  Var_40    H4   C13  C14  C15    24.60  30.0  3
 VAT  Var_41    H18  C12  C14  C15   -26.23  30.0  3
 VAT  Var_42    H19  C12  C14  C15   101.02  30.0  3
 VAT  Var_43    H22  C18  C14  C15  -163.42  30.0  1
 VAT  Var_44    H23  C18  C14  C15    76.82  30.0  1
 VAT  Var_45    H7   C17  C16  C15    91.54  30.0  1
 VAT  Var_46    H8   C17  C16  C15  -148.78  30.0  1
 VAT  Var_47    H5   C15  C16  C17  -121.34  30.0  1
 VAT  Var_48    H6   C15  C16  C17   119.65  30.0  1
 VAT  Var_49    H12  C24  C23  C22    60.91  30.0  1
 VAT  Var_50    H13  C24  C23  C22   178.51  30.0  1
 VAT  Var_51    H10  C22  C23  C24   -68.48  30.0  1
 VAT  Var_52    H11  C22  C23  C24   174.85  30.0  1
 VAT  Var_53    H27  C25  N26  C24   175.19  30.0  1
 VAT  Var_54    H28  C25  N26  C24    58.67  30.0  1
 VAT  Var_55    H25  C23  C22  C02   172.56  30.0  1
 VAT  Var_56    H26  C23  C22  C02   -69.50  30.0  1
 VAT  Var_57    H3   C13  C14  C12   137.25  30.0  3
 VAT  Var_58    H4   C13  C14  C12   -95.73  30.0  3
 VAT  Var_59    H5   C15  C14  C12    20.79  30.0  1
 VAT  Var_60    H6   C15  C14  C12   138.41  30.0  1
 VAT  Var_61    H22  C18  C14  C12   -33.59  30.0  1
 VAT  Var_62    H23  C18  C14  C12  -153.35  30.0  1
 VAT  Var_63    H3   C13  N11  C12  -140.35  30.0  1
 VAT  Var_64    H4   C13  N11  C12    93.63  30.0  1
 VAT  Var_65    H20  C16  C15  C14   123.23  30.0  1
 VAT  Var_66    H21  C16  C15  C14  -117.98  30.0  1
 VAT  Var_67    H7   C17  C18  C14   -76.96  30.0  1
 VAT  Var_68    H8   C17  C18  C14   163.64  30.0  1
 VAT  Var_69    H22  C18  C17  C16   163.55  30.0  1
 VAT  Var_70    H23  C18  C17  C16   -75.74  30.0  1
 VAT  Var_71    H20  C16  C17  C18  -148.28  30.0  1
 VAT  Var_72    H21  C16  C17  C18    93.30  30.0  1
 VAT  Var_73    H3   C13  C14  C18    24.01  30.0  3
 VAT  Var_74    H4   C13  C14  C18   151.02  30.0  3
 VAT  Var_75    H5   C15  C14  C18   147.19  30.0  1
 VAT  Var_76    H6   C15  C14  C18   -95.19  30.0  1
 VAT  Var_77    H18  C12  C14  C18  -148.15  30.0  3
 VAT  Var_78    H19  C12  C14  C18   -20.90  30.0  3
 VAT  Var_79    H12  C24  N26  C25   -56.14  30.0  1
 VAT  Var_80    H13  C24  N26  C25  -171.81  30.0  1
 VAT  Var_81    H12  C24  N26  C27   152.09  30.0  1
 VAT  Var_82    H13  C24  N26  C27    36.42  30.0  1
 VAT  Var_83    H27  C25  N26  C27   -32.76  30.0  1
 VAT  Var_84    H28  C25  N26  C27  -149.27  30.0  1
 VAT  Var_85    H25  C23  C24  N26  -177.71  30.0  1
 VAT  Var_86    H26  C23  C24  N26    65.31  30.0  1
 VAT  Var_87    N04  C05  C06  C20  -154.43  30.0  2
 VAT  Var_88    O21  C05  C06  C20    24.68  30.0  2
 VAT  Var_89    N04  C05  C06  C07    26.69  30.0  2
 VAT  Var_90    O21  C05  C06  C07  -154.20  30.0  2
 VAT  Var_91    C34  C33  N32  C31    65.78  30.0  1
 VAT  Var_92    N32  C33  C34  C35  -140.18  30.0  3
 VAT  Var_93    N32  C33  C34  C39    40.14  30.0  3
 VAT  Var_94    H3   C13  N11  C10    96.64  30.0  1
 VAT  Var_95    H4   C13  N11  C10   -29.39  30.0  1
 VAT  Var_96    H18  C12  N11  C10    28.62  30.0  1
 VAT  Var_97    H19  C12  N11  C10   -97.27  30.0  1
 VAT  Var_98    H1   C10  N11  C13    57.12  30.0  2
 VAT  Var_99    H2   C10  N11  C13   -59.19  30.0  2
 VAT  Var_100   H1   C10  C09  C08   152.95  30.0  2
 VAT  Var_101   H2   C10  C09  C08   -92.09  30.0  2
 VAT  Var_102   H1   C10  N11  C12   -50.27  30.0  2
 VAT  Var_103   H2   C10  N11  C12  -166.58  30.0  2
 VAT  Var_104   H1   C10  C09  C19   -28.49  30.0  2
 VAT  Var_105   H2   C10  C09  C19    86.47  30.0  2
 VAT  Var_106   H30  C33  C34  C35    99.99  30.0  3
 VAT  Var_107   H31  C33  C34  C35   -15.78  30.0  3
 VAT  Var_108   H30  C33  C34  C39   -79.69  30.0  3
 VAT  Var_109   H31  C33  C34  C39   164.55  30.0  3
 VAT  Var_110   C05  N04  C03  C02  -101.81  30.0  3
 VAT  Var_111   H38  N04  C03  C02    77.47  30.0  3
 VAT  Var_112   H30  C33  N32  C31  -172.87  30.0  1
 VAT  Var_113   H31  C33  N32  C31   -57.88  30.0  1
 VAT  Var_114   H40  N32  C33  C34  -112.03  30.0  3
 VAT  Var_115   H14  C03  N04  C05   137.00  30.0  1
 VAT  Var_116   H15  C03  N04  C05    20.86  30.0  1

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
 VAT  chir_01  C02  C22  C25  O01  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
 VAT  plan-1  C31  0.020
 VAT  plan-1  C33  0.020
 VAT  plan-1  N32  0.020
 VAT  plan-1  H40  0.020
 VAT  plan-2  C10  0.020
 VAT  plan-2  C20  0.020
 VAT  plan-2  C06  0.020
 VAT  plan-2  C07  0.020
 VAT  plan-2  C08  0.020
 VAT  plan-2  C09  0.020
 VAT  plan-2  C19  0.020
 VAT  plan-2  H9   0.020
 VAT  plan-2  H16  0.020
 VAT  plan-2  H17  0.020
 VAT  plan-2  H24  0.020
 VAT  plan-2  C05  0.020
 VAT  plan-3  C03  0.020
 VAT  plan-3  C06  0.020
 VAT  plan-3  N04  0.020
 VAT  plan-3  O21  0.020
 VAT  plan-3  H38  0.020
 VAT  plan-3  C05  0.020
 VAT  plan-4  C27  0.020
 VAT  plan-4  C29  0.020
 VAT  plan-4  C31  0.020
 VAT  plan-4  C40  0.020
 VAT  plan-4  N26  0.020
 VAT  plan-4  N28  0.020
 VAT  plan-4  N30  0.020
 VAT  plan-4  N32  0.020
 VAT  plan-4  H29  0.020
 VAT  plan-4  H37  0.020
 VAT  plan-5  C33  0.020
 VAT  plan-5  C34  0.020
 VAT  plan-5  C35  0.020
 VAT  plan-5  C36  0.020
 VAT  plan-5  C37  0.020
 VAT  plan-5  C38  0.020
 VAT  plan-5  C39  0.020
 VAT  plan-5  H32  0.020
 VAT  plan-5  H33  0.020
 VAT  plan-5  H34  0.020
 VAT  plan-5  H35  0.020
 VAT  plan-5  H36  0.020

