# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:45:55 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)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
 A2T  A2T  N-[1-(3-methylbutyl)piperidin-4-yl]-N-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide  ligand  88  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A2T
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
 A2T  O22   O  O     0  -0.486   2.3734   1.1856   -1.4650
 A2T  C20   C  C     0   0.528   1.9491   0.6297   -2.4697
 A2T  C23   C  CR6   0  -0.093   2.2008   1.2653   -3.8027
 A2T  C27   C  CR16  0  -0.258   1.7470   2.5597   -4.0330
 A2T  C31   C  CR16  0  -0.307   2.0298   3.1960   -5.2319
 A2T  C33   C  CR6   0   0.139   2.7979   2.5736   -6.2137
 A2T  C35   C  CH2   0  -0.505   3.0574   3.2470   -7.5305
 A2T  C37   C  CH2   0  -0.410   1.9707   2.9242   -8.5587
 A2T  C39   C  CH2   0  -0.410   2.2122   3.5950   -9.9044
 A2T  C42   C  CH2   0  -0.419   1.1409   3.2654  -10.9368
 A2T  C43   C  CH3   0  -0.661   1.3861   3.9399  -12.2794
 A2T  C30   C  CR16  0  -0.303   3.2725   1.2884   -5.9607
 A2T  C26   C  CR16  0  -0.242   2.9738   0.6362   -4.7741
 A2T  N19   N  NT    0  -0.458   1.2874  -0.5467   -2.4389
 A2T  C21   C  CH1   0  -0.076   1.0944  -1.2765   -1.1804
 A2T  C25   C  CH2   0  -0.434   0.2054  -0.5780   -0.1564
 A2T  C29   C  CH2   0  -0.291  -0.0371  -1.5087    1.0224
 A2T  N32   N  NT    0  -0.418   1.2079  -1.9219    1.6450
 A2T  C34   C  CH2   0  -0.261   0.9933  -2.7606    2.8150
 A2T  C36   C  CH2   0  -0.444   0.3179  -2.0364    3.9731
 A2T  C38   C  CH1   0  -0.233   0.2024  -2.8607    5.2615
 A2T  C41   C  CH3   0  -0.660   1.5620  -3.2642    5.8269
 A2T  C40   C  CH3   0  -0.657  -0.7008  -4.0799    5.0907
 A2T  C28   C  CH2   0  -0.284   2.0620  -2.6032    0.6857
 A2T  C24   C  CH2   0  -0.435   2.3895  -1.7256   -0.5151
 A2T  C18   C  CH2   0  -0.440   0.5118  -1.0629   -3.5636
 A2T  C17   C  CR6   0   0.141  -0.9660  -0.9375   -3.2954
 A2T  C15   C  CR16  0  -0.289  -1.5758   0.3144   -3.2958
 A2T  C13   C  CR16  0  -0.253  -2.9007   0.4555   -2.9171
 A2T  C16   C  CR16  0  -0.300  -1.7220  -2.0511   -2.9500
 A2T  C14   C  CR16  0  -0.239  -3.0499  -1.9181   -2.5707
 A2T  C12   C  CR6   0   0.219  -3.6375  -0.6607   -2.5347
 A2T  N44   N  NT    0  -0.580  -4.9813  -0.5116   -2.1059
 A2T  C45   C  CH3   0  -0.549  -6.0217  -0.4613   -3.1143
 A2T  C4    C  CR6   0   0.454  -5.2917  -0.6242   -0.7851
 A2T  C2    C  CR16  0  -0.396  -4.3041  -0.6620    0.2174
 A2T  C8    C  CR16  0  -0.419  -6.6224  -0.6908   -0.3389
 A2T  C9    C  CR16  0  -0.072  -6.8774  -0.7855    1.0163
 A2T  N6    N  N     0  -0.436  -5.9464  -0.8224    1.9644
 A2T  C3    C  CR16  0  -0.074  -4.6858  -0.7588    1.5389
 A2T  H27   H  HCR6  0   0.259   1.1605   3.0719   -3.2802
 A2T  H31   H  HCR6  0   0.250   1.6530   4.1974   -5.4044
 A2T  H351  H  HCH2  0   0.239   3.1091   4.3298   -7.3892
 A2T  H352  H  HCH2  0   0.239   4.0294   2.9350   -7.9226
 A2T  H371  H  HCH2  0   0.221   0.9978   3.2339   -8.1629
 A2T  H372  H  HCH2  0   0.220   1.9146   1.8393   -8.6941
 A2T  H391  H  HCH2  0   0.210   2.2614   4.6805   -9.7654
 A2T  H392  H  HCH2  0   0.210   3.1923   3.2939  -10.2910
 A2T  H421  H  HCH2  0   0.211   0.1614   3.5639  -10.5507
 A2T  H422  H  HCH2  0   0.211   1.0941   2.1809  -11.0751
 A2T  H431  H  HCH3  0   0.216   2.3454   3.6379  -12.7043
 A2T  H432  H  HCH3  0   0.226   0.6109   3.6855  -13.0032
 A2T  H433  H  HCH3  0   0.216   1.3993   5.0268  -12.1785
 A2T  H30   H  HCR6  0   0.251   3.8853   0.7872   -6.7006
 A2T  H26   H  HCR6  0   0.261   3.3533  -0.3643   -4.6034
 A2T  H21   H  HCH1  0   0.245   0.5709  -2.1925   -1.4733
 A2T  H251  H  HCH2  0   0.242  -0.7553  -0.3105   -0.6006
 A2T  H252  H  HCH2  0   0.236   0.6735   0.3433    0.1899
 A2T  H291  H  HCH2  0   0.239  -0.6543  -0.9843    1.7528
 A2T  H292  H  HCH2  0   0.183  -0.6265  -2.3816    0.6820
 A2T  H341  H  HCH2  0   0.228   1.9762  -3.1080    3.1448
 A2T  H342  H  HCH2  0   0.188   0.4214  -3.6666    2.5489
 A2T  H361  H  HCH2  0   0.222  -0.6900  -1.7217    3.6888
 A2T  H362  H  HCH2  0   0.220   0.8787  -1.1199    4.1832
 A2T  H38   H  HCH1  0   0.223  -0.2757  -2.2041    5.9964
 A2T  H411  H  HCH3  0   0.215   2.0660  -3.9934    5.1894
 A2T  H412  H  HCH3  0   0.223   2.2231  -2.4018    5.9333
 A2T  H413  H  HCH3  0   0.227   1.4530  -3.7192    6.8130
 A2T  H401  H  HCH3  0   0.222  -1.6738  -3.8006    4.6820
 A2T  H402  H  HCH3  0   0.226  -0.8736  -4.5727    6.0491
 A2T  H403  H  HCH3  0   0.216  -0.2598  -4.8201    4.4203
 A2T  H281  H  HCH2  0   0.185   1.5989  -3.5433    0.3338
 A2T  H282  H  HCH2  0   0.238   2.9910  -2.8863    1.1864
 A2T  H241  H  HCH2  0   0.235   2.9774  -0.8679   -0.1891
 A2T  H242  H  HCH2  0   0.237   2.9968  -2.2969   -1.2211
 A2T  H181  H  HCH2  0   0.276   0.7766  -2.1105   -3.7221
 A2T  H182  H  HCH2  0   0.293   0.7772  -0.5316   -4.4737
 A2T  H15   H  HCR6  0   0.252  -1.0073   1.1957   -3.5694
 A2T  H13   H  HCR6  0   0.265  -3.3622   1.4349   -2.8980
 A2T  H16   H  HCR6  0   0.261  -1.2667  -3.0345   -2.9622
 A2T  H14   H  HCR6  0   0.266  -3.6243  -2.7910   -2.2866
 A2T  H451  H  HCH3  0   0.244  -6.5813  -1.3989   -3.1746
 A2T  H452  H  HCH3  0   0.267  -5.5653  -0.2774   -4.0828
 A2T  H453  H  HCH3  0   0.249  -6.7263   0.3482   -2.9176
 A2T  H2    H  HCR6  0   0.270  -3.2513  -0.6083   -0.0233
 A2T  H8    H  HCR6  0   0.277  -7.4554  -0.6782   -1.0265
 A2T  H9    H  HCR6  0   0.256  -7.9087  -0.8397    1.3498
 A2T  H3    H  HCR6  0   0.251  -3.9168  -0.7849    2.3044

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
 A2T  O22  C20   double    1.224  0.020  1.224
 A2T  C20  C23   single    1.498  0.020  1.498
 A2T  C20  N19   single    1.350  0.020  1.350
 A2T  C23  C26   aromatic  1.392  0.020  1.392
 A2T  C23  C27   aromatic  1.391  0.020  1.391
 A2T  C27  C31   aromatic  1.387  0.020  1.387
 A2T  C27  H27   single    0.930  0.020  1.080
 A2T  C31  C33   aromatic  1.393  0.020  1.393
 A2T  C31  H31   single    0.930  0.020  1.080
 A2T  C33  C30   aromatic  1.393  0.020  1.393
 A2T  C33  C35   single    1.502  0.020  1.502
 A2T  C35  C37   single    1.530  0.020  1.530
 A2T  C35  H351  single    0.970  0.020  1.090
 A2T  C35  H352  single    0.970  0.020  1.090
 A2T  C37  C39   single    1.523  0.020  1.523
 A2T  C37  H371  single    0.970  0.020  1.090
 A2T  C37  H372  single    0.970  0.020  1.090
 A2T  C39  C42   single    1.524  0.020  1.524
 A2T  C39  H391  single    0.970  0.020  1.090
 A2T  C39  H392  single    0.970  0.020  1.090
 A2T  C42  C43   single    1.522  0.020  1.522
 A2T  C42  H421  single    0.970  0.020  1.090
 A2T  C42  H422  single    0.970  0.020  1.090
 A2T  C43  H431  single    0.970  0.020  1.090
 A2T  C43  H432  single    0.970  0.020  1.090
 A2T  C43  H433  single    0.970  0.020  1.090
 A2T  C30  C26   aromatic  1.387  0.020  1.387
 A2T  C30  H30   single    0.930  0.020  1.080
 A2T  C26  H26   single    0.930  0.020  1.080
 A2T  N19  C21   single    1.468  0.020  1.468
 A2T  N19  C18   single    1.460  0.020  1.460
 A2T  C21  C25   single    1.525  0.020  1.525
 A2T  C21  C24   single    1.524  0.020  1.524
 A2T  C21  H21   single    0.970  0.020  1.090
 A2T  C25  C29   single    1.521  0.020  1.521
 A2T  C25  H251  single    0.970  0.020  1.090
 A2T  C25  H252  single    0.970  0.020  1.090
 A2T  C29  N32   single    1.452  0.020  1.452
 A2T  C29  H291  single    0.970  0.020  1.090
 A2T  C29  H292  single    0.970  0.020  1.090
 A2T  N32  C34   single    1.455  0.020  1.455
 A2T  N32  C28   single    1.454  0.020  1.454
 A2T  C34  C36   single    1.524  0.020  1.524
 A2T  C34  H341  single    0.970  0.020  1.090
 A2T  C34  H342  single    0.970  0.020  1.090
 A2T  C36  C38   single    1.534  0.020  1.534
 A2T  C36  H361  single    0.970  0.020  1.090
 A2T  C36  H362  single    0.970  0.020  1.090
 A2T  C38  C40   single    1.527  0.020  1.527
 A2T  C38  C41   single    1.527  0.020  1.527
 A2T  C38  H38   single    0.970  0.020  1.090
 A2T  C41  H411  single    0.970  0.020  1.090
 A2T  C41  H412  single    0.970  0.020  1.090
 A2T  C41  H413  single    0.970  0.020  1.090
 A2T  C40  H401  single    0.970  0.020  1.090
 A2T  C40  H402  single    0.970  0.020  1.090
 A2T  C40  H403  single    0.970  0.020  1.090
 A2T  C28  C24   single    1.523  0.020  1.523
 A2T  C28  H281  single    0.970  0.020  1.090
 A2T  C28  H282  single    0.970  0.020  1.090
 A2T  C24  H241  single    0.970  0.020  1.090
 A2T  C24  H242  single    0.970  0.020  1.090
 A2T  C18  C17   single    1.507  0.020  1.507
 A2T  C18  H181  single    0.970  0.020  1.090
 A2T  C18  H182  single    0.970  0.020  1.090
 A2T  C17  C16   aromatic  1.390  0.020  1.390
 A2T  C17  C15   aromatic  1.393  0.020  1.393
 A2T  C15  C13   aromatic  1.385  0.020  1.385
 A2T  C15  H15   single    0.930  0.020  1.080
 A2T  C13  C12   aromatic  1.391  0.020  1.391
 A2T  C13  H13   single    0.930  0.020  1.080
 A2T  C16  C14   aromatic  1.387  0.020  1.387
 A2T  C16  H16   single    0.930  0.020  1.080
 A2T  C14  C12   aromatic  1.388  0.020  1.388
 A2T  C14  H14   single    0.930  0.020  1.080
 A2T  C12  N44   single    1.419  0.020  1.419
 A2T  N44  C45   single    1.450  0.020  1.450
 A2T  N44  C4    single    1.361  0.020  1.361
 A2T  C45  H451  single    0.970  0.020  1.090
 A2T  C45  H452  single    0.970  0.020  1.090
 A2T  C45  H453  single    0.970  0.020  1.090
 A2T  C4   C2    aromatic  1.408  0.020  1.408
 A2T  C4   C8    aromatic  1.405  0.020  1.405
 A2T  C2   C3    aromatic  1.379  0.020  1.379
 A2T  C2   H2    single    0.930  0.020  1.080
 A2T  C8   C9    aromatic  1.382  0.020  1.382
 A2T  C8   H8    single    0.930  0.020  1.080
 A2T  C9   N6    aromatic  1.329  0.020  1.329
 A2T  C9   H9    single    0.930  0.020  1.080
 A2T  N6   C3    aromatic  1.332  0.020  1.332
 A2T  C3   H3    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
 A2T  N19   C20  C23   118.18  3.000
 A2T  N19   C20  O22   123.15  3.000
 A2T  C23   C20  O22   118.65  3.000
 A2T  C26   C23  C27   119.10  3.000
 A2T  C27   C23  C20   119.17  3.000
 A2T  C26   C23  C20   121.51  3.000
 A2T  H27   C27  C31   119.63  3.000
 A2T  H27   C27  C23   120.12  3.000
 A2T  C31   C27  C23   120.25  3.000
 A2T  H31   C31  C33   119.49  3.000
 A2T  H31   C31  C27   119.39  3.000
 A2T  C33   C31  C27   121.11  3.000
 A2T  C30   C33  C35   120.94  3.000
 A2T  C35   C33  C31   120.86  3.000
 A2T  C30   C33  C31   118.16  3.000
 A2T  H352  C35  H351  106.67  3.000
 A2T  H352  C35  C37   109.27  3.000
 A2T  H351  C35  C37   109.23  3.000
 A2T  H352  C35  C33   109.88  3.000
 A2T  H351  C35  C33   109.81  3.000
 A2T  C37   C35  C33   111.83  3.000
 A2T  H372  C37  H371  106.22  3.000
 A2T  H372  C37  C39   109.60  3.000
 A2T  H371  C37  C39   109.62  3.000
 A2T  H372  C37  C35   109.18  3.000
 A2T  H371  C37  C35   109.17  3.000
 A2T  C39   C37  C35   112.84  3.000
 A2T  H392  C39  H391  106.07  3.000
 A2T  H392  C39  C42   109.29  3.000
 A2T  H391  C39  C42   109.38  3.000
 A2T  H392  C39  C37   109.42  3.000
 A2T  H391  C39  C37   109.36  3.000
 A2T  C42   C39  C37   113.07  3.000
 A2T  H422  C42  H421  106.06  3.000
 A2T  H422  C42  C43   109.55  3.000
 A2T  H421  C42  C43   109.54  3.000
 A2T  H422  C42  C39   109.27  3.000
 A2T  H421  C42  C39   109.34  3.000
 A2T  C43   C42  C39   112.86  3.000
 A2T  H433  C43  H432  107.59  3.000
 A2T  H433  C43  H431  107.50  3.000
 A2T  H432  C43  H431  107.56  3.000
 A2T  H433  C43  C42   111.20  3.000
 A2T  H432  C43  C42   111.56  3.000
 A2T  H431  C43  C42   111.23  3.000
 A2T  H30   C30  C26   119.25  3.000
 A2T  H30   C30  C33   119.69  3.000
 A2T  C26   C30  C33   121.06  3.000
 A2T  H26   C26  C30   119.58  3.000
 A2T  H26   C26  C23   120.13  3.000
 A2T  C30   C26  C23   120.29  3.000
 A2T  C18   N19  C21   114.51  3.000
 A2T  C18   N19  C20   123.42  3.000
 A2T  C21   N19  C20   121.15  3.000
 A2T  H21   C21  C24   106.06  3.000
 A2T  H21   C21  C25   106.50  3.000
 A2T  C24   C21  C25   109.71  3.000
 A2T  H21   C21  N19   104.45  3.000
 A2T  C24   C21  N19   114.16  3.000
 A2T  C25   C21  N19   115.12  3.000
 A2T  H252  C25  H251  107.47  3.000
 A2T  H252  C25  C29   109.84  3.000
 A2T  H251  C25  C29   108.96  3.000
 A2T  H252  C25  C21   110.49  3.000
 A2T  H251  C25  C21   110.61  3.000
 A2T  C29   C25  C21   109.44  3.000
 A2T  H292  C29  H291  106.48  3.000
 A2T  H292  C29  N32   111.35  3.000
 A2T  H291  C29  N32   109.56  3.000
 A2T  H292  C29  C25   109.21  3.000
 A2T  H291  C29  C25   108.36  3.000
 A2T  N32   C29  C25   111.70  3.000
 A2T  C28   N32  C34   110.30  3.000
 A2T  C28   N32  C29   110.74  3.000
 A2T  C34   N32  C29   112.48  3.000
 A2T  H342  C34  H341  106.12  3.000
 A2T  H342  C34  C36   110.10  3.000
 A2T  H341  C34  C36   108.67  3.000
 A2T  H342  C34  N32   110.83  3.000
 A2T  H341  C34  N32   107.04  3.000
 A2T  C36   C34  N32   113.73  3.000
 A2T  H362  C36  H361  106.33  3.000
 A2T  H362  C36  C38   109.10  3.000
 A2T  H361  C36  C38   107.67  3.000
 A2T  H362  C36  C34   108.46  3.000
 A2T  H361  C36  C34   110.35  3.000
 A2T  C38   C36  C34   114.61  3.000
 A2T  H38   C38  C40   107.19  3.000
 A2T  H38   C38  C41   107.38  3.000
 A2T  C40   C38  C41   110.93  3.000
 A2T  H38   C38  C36   105.92  3.000
 A2T  C41   C38  C36   112.71  3.000
 A2T  C40   C38  C36   112.32  3.000
 A2T  H413  C41  H412  107.55  3.000
 A2T  H413  C41  H411  107.17  3.000
 A2T  H412  C41  H411  107.75  3.000
 A2T  H413  C41  C38   110.85  3.000
 A2T  H412  C41  C38   111.51  3.000
 A2T  H411  C41  C38   111.80  3.000
 A2T  H403  C40  H402  107.28  3.000
 A2T  H403  C40  H401  107.67  3.000
 A2T  H402  C40  H401  107.65  3.000
 A2T  H403  C40  C38   111.78  3.000
 A2T  H402  C40  C38   110.85  3.000
 A2T  H401  C40  C38   111.39  3.000
 A2T  H282  C28  H281  106.36  3.000
 A2T  H282  C28  C24   109.13  3.000
 A2T  H281  C28  C24   109.22  3.000
 A2T  H282  C28  N32   108.58  3.000
 A2T  H281  C28  N32   111.25  3.000
 A2T  C24   C28  N32   112.12  3.000
 A2T  H242  C24  H241  107.75  3.000
 A2T  H242  C24  C28   109.14  3.000
 A2T  H241  C24  C28   109.50  3.000
 A2T  H242  C24  C21   110.15  3.000
 A2T  H241  C24  C21   110.93  3.000
 A2T  C28   C24  C21   109.35  3.000
 A2T  H182  C18  H181  106.75  3.000
 A2T  H182  C18  C17   110.35  3.000
 A2T  H181  C18  C17   110.08  3.000
 A2T  H182  C18  N19   110.03  3.000
 A2T  H181  C18  N19   108.79  3.000
 A2T  C17   C18  N19   110.75  3.000
 A2T  C16   C17  C15   118.84  3.000
 A2T  C15   C17  C18   120.27  3.000
 A2T  C16   C17  C18   120.73  3.000
 A2T  H15   C15  C13   119.20  3.000
 A2T  H15   C15  C17   120.09  3.000
 A2T  C13   C15  C17   120.69  3.000
 A2T  H13   C13  C12   119.68  3.000
 A2T  H13   C13  C15   120.31  3.000
 A2T  C12   C13  C15   120.00  3.000
 A2T  H16   C16  C14   119.48  3.000
 A2T  H16   C16  C17   119.73  3.000
 A2T  C14   C16  C17   120.79  3.000
 A2T  H14   C14  C12   119.92  3.000
 A2T  H14   C14  C16   120.15  3.000
 A2T  C12   C14  C16   119.93  3.000
 A2T  N44   C12  C14   120.26  3.000
 A2T  N44   C12  C13   120.04  3.000
 A2T  C14   C12  C13   119.70  3.000
 A2T  C4    N44  C45   120.94  3.000
 A2T  C4    N44  C12   120.04  3.000
 A2T  C45   N44  C12   118.24  3.000
 A2T  H453  C45  H452  107.84  3.000
 A2T  H453  C45  H451  108.40  3.000
 A2T  H452  C45  H451  108.12  3.000
 A2T  H453  C45  N44   111.33  3.000
 A2T  H452  C45  N44   108.93  3.000
 A2T  H451  C45  N44   112.08  3.000
 A2T  C8    C4   C2    115.91  3.000
 A2T  C8    C4   N44   121.86  3.000
 A2T  C2    C4   N44   122.22  3.000
 A2T  H2    C2   C3    119.10  3.000
 A2T  H2    C2   C4    121.55  3.000
 A2T  C3    C2   C4    119.35  3.000
 A2T  H8    C8   C9    118.86  3.000
 A2T  H8    C8   C4    121.84  3.000
 A2T  C9    C8   C4    119.29  3.000
 A2T  H9    C9   N6    116.43  3.000
 A2T  H9    C9   C8    118.68  3.000
 A2T  N6    C9   C8    124.89  3.000
 A2T  C3    N6   C9    115.70  3.000
 A2T  H3    C3   N6    116.37  3.000
 A2T  H3    C3   C2    118.78  3.000
 A2T  N6    C3   C2    124.85  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
 A2T  CONST_01  C33   C30  C26  C23     0.00   0.0  0
 A2T  CONST_02  C33   C31  C27  C23     0.00   0.0  0
 A2T  CONST_03  C30   C26  C23  C27     0.00   0.0  0
 A2T  CONST_04  C30   C33  C31  C27     0.00   0.0  0
 A2T  CONST_05  C26   C23  C27  C31     0.00   0.0  0
 A2T  CONST_06  C26   C30  C33  C31     0.00   0.0  0
 A2T  CONST_07  C12   C14  C16  C17     0.00   0.0  0
 A2T  CONST_08  C12   C13  C15  C17     0.00   0.0  0
 A2T  CONST_09  C14   C16  C17  C15     0.00   0.0  0
 A2T  CONST_10  C14   C12  C13  C15     0.00   0.0  0
 A2T  CONST_11  C16   C17  C15  C13     0.00   0.0  0
 A2T  CONST_12  C16   C14  C12  C13     0.00   0.0  0
 A2T  CONST_13  N6    C3   C2   C4      0.00   0.0  0
 A2T  CONST_14  N6    C9   C8   C4      0.00   0.0  0
 A2T  CONST_15  C9    C8   C4   C2      0.00   0.0  0
 A2T  CONST_16  C9    N6   C3   C2      0.00   0.0  0
 A2T  CONST_17  C3    C2   C4   C8      0.00   0.0  0
 A2T  CONST_18  C3    N6   C9   C8      0.00   0.0  0
 A2T  CONST_19  C30   C26  C23  C20   180.00   0.0  0
 A2T  CONST_20  C31   C27  C23  C20   180.00   0.0  0
 A2T  CONST_21  C35   C33  C31  C27   180.00   0.0  0
 A2T  CONST_22  C26   C30  C33  C35   180.00   0.0  0
 A2T  CONST_23  C14   C16  C17  C18   180.00   0.0  0
 A2T  CONST_24  C13   C15  C17  C18   180.00   0.0  0
 A2T  CONST_25  N44   C12  C13  C15   180.00   0.0  0
 A2T  CONST_26  N44   C12  C14  C16   180.00   0.0  0
 A2T  CONST_27  C3    C2   C4   N44   180.00   0.0  0
 A2T  CONST_28  C9    C8   C4   N44   180.00   0.0  0
 A2T  CONST_29  H30   C30  C26  C23   180.00   0.0  0
 A2T  CONST_30  H31   C31  C27  C23   180.00   0.0  0
 A2T  CONST_31  H26   C26  C23  C27   180.00   0.0  0
 A2T  CONST_32  H27   C27  C31  C33   180.00   0.0  0
 A2T  CONST_33  H14   C14  C16  C17   180.00   0.0  0
 A2T  CONST_34  H13   C13  C15  C17   180.00   0.0  0
 A2T  CONST_35  H16   C16  C17  C15   180.00   0.0  0
 A2T  CONST_36  H15   C15  C17  C16   180.00   0.0  0
 A2T  CONST_37  H3    C3   C2   C4    180.00   0.0  0
 A2T  CONST_38  H9    C9   C8   C4    180.00   0.0  0
 A2T  CONST_39  H8    C8   C4   C2    180.00   0.0  0
 A2T  CONST_40  H2    C2   C4   C8    180.00   0.0  0
 A2T  CONST_41  C21   N19  C20  C23   180.00   0.0  0
 A2T  CONST_42  C21   N19  C20  O22     0.00   0.0  0
 A2T  CONST_44  C18   N19  C20  O22   180.00   0.0  0
 A2T  Var_01    N32   C29  C25  C21    57.93  30.0  1
 A2T  Var_02    N32   C28  C24  C21   -57.15  30.0  1
 A2T  Var_03    C28   N32  C29  C25   -58.88  30.0  1
 A2T  Var_04    C24   C28  N32  C29    58.63  30.0  1
 A2T  Var_05    C4    N44  C12  C13  -105.74  30.0  2
 A2T  Var_06    C2    C4   N44  C12    10.95  30.0  2
 A2T  Var_07    C26   C23  C20  O22   116.61  30.0  2
 A2T  Var_08    C37   C35  C33  C31   -88.95  30.0  2
 A2T  Var_09    C16   C17  C18  N19  -104.38  30.0  2
 A2T  Var_10    C17   C18  N19  C21    62.94  30.0  3
 A2T  Var_11    C36   C34  N32  C29   -66.06  30.0  3
 A2T  Var_12    C39   C37  C35  C33  -179.94  30.0  3
 A2T  Var_13    C38   C36  C34  N32  -174.46  30.0  3
 A2T  Var_14    H451  C45  N44  C12   104.19  30.0  3
 A2T  Var_15    C42   C39  C37  C35   179.40  30.0  3
 A2T  Var_16    C43   C42  C39  C37   179.92  30.0  3
 A2T  Var_17    C40   C38  C36  C34   -64.63  30.0  3
 A2T  Var_18    H431  C43  C42  C39    59.58  30.0  3
 A2T  Var_19    H401  C40  C38  C36   -52.58  30.0  3
 A2T  Var_20    H411  C41  C38  C36   -68.81  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
 A2T  chir_01  C21  N19  C25  C24  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
 A2T  plan-1  C20  0.020
 A2T  plan-1  C23  0.020
 A2T  plan-1  C27  0.020
 A2T  plan-1  C31  0.020
 A2T  plan-1  C33  0.020
 A2T  plan-1  C35  0.020
 A2T  plan-1  C30  0.020
 A2T  plan-1  C26  0.020
 A2T  plan-1  H27  0.020
 A2T  plan-1  H31  0.020
 A2T  plan-1  H30  0.020
 A2T  plan-1  H26  0.020
 A2T  plan-2  C18  0.020
 A2T  plan-2  C17  0.020
 A2T  plan-2  C15  0.020
 A2T  plan-2  C13  0.020
 A2T  plan-2  C16  0.020
 A2T  plan-2  C14  0.020
 A2T  plan-2  C12  0.020
 A2T  plan-2  N44  0.020
 A2T  plan-2  H15  0.020
 A2T  plan-2  H13  0.020
 A2T  plan-2  H16  0.020
 A2T  plan-2  H14  0.020
 A2T  plan-3  N44  0.020
 A2T  plan-3  C4   0.020
 A2T  plan-3  C2   0.020
 A2T  plan-3  C8   0.020
 A2T  plan-3  C9   0.020
 A2T  plan-3  N6   0.020
 A2T  plan-3  C3   0.020
 A2T  plan-3  H2   0.020
 A2T  plan-3  H8   0.020
 A2T  plan-3  H9   0.020
 A2T  plan-3  H3   0.020
 A2T  plan-4  O22  0.020
 A2T  plan-4  C20  0.020
 A2T  plan-4  C23  0.020
 A2T  plan-4  N19  0.020
 A2T  plan-4  C21  0.020
 A2T  plan-4  C18  0.020

