# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:32:29 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5
#
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
 AJT  AJT  "~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide"
  ligand  66  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AJT
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
 AJT  N1   N  N     0  -0.375  -14.9354  -42.2363  -11.5832
 AJT  N3   N  NH1   0  -0.807  -16.2008  -40.0322  -14.1603
 AJT  C4   C  CR16  0  -0.325  -15.9049  -48.0066  -11.7605
 AJT  C5   C  CR16  0  -0.258  -14.9648  -48.7637  -12.4533
 AJT  C6   C  CR16  0  -0.257  -14.7210  -48.5236  -13.8010
 AJT  C7   C  CR16  0  -0.325  -15.4136  -47.5231  -14.4767
 AJT  C8   C  CR56  0   0.109  -16.3487  -46.7701  -13.7856
 AJT  C10  C  CR6   0  -0.012  -15.6591  -41.7904  -12.5952
 AJT  C13  C  CR6   0   0.525  -15.4496  -40.4876  -13.1103
 AJT  C15  C  C     0  -0.326  -16.5536  -37.8278  -17.0387
 AJT  C17  C  CR16  0  -0.065  -18.0062  -39.4038  -18.3566
 AJT  C20  C  CH2   0  -0.481  -18.3571  -40.6526  -22.6693
 AJT  C21  C  CH2   0  -0.445  -19.5290  -40.7080  -23.6442
 AJT  C22  C  CH2   0  -0.318  -20.1721  -42.0434  -23.2850
 AJT  C24  C  C     0  -0.370  -18.2043  -39.1425  -15.8757
 AJT  N    N  NH1   0  -0.628  -16.7192  -43.9319  -12.5885
 AJT  C    C  C     0   0.590  -16.7044  -42.7181  -13.1327
 AJT  O    O  O     0  -0.506  -17.4969  -42.3603  -14.0075
 AJT  C1   C  CR15  0  -0.128  -17.6687  -44.9571  -12.9802
 AJT  C11  C  CR16  0  -0.133  -14.0209  -41.4491  -11.0476
 AJT  C12  C  CR16  0  -0.087  -13.8508  -40.1590  -11.5305
 AJT  C14  C  C     0   0.706  -15.8441  -39.0190  -15.0454
 AJT  C16  C  C     0  -0.443  -16.6424  -38.7224  -18.2709
 AJT  C18  C  C     0   0.522  -19.1040  -40.5209  -20.2607
 AJT  C19  C  CH1   0  -0.193  -18.8631  -41.4597  -21.4321
 AJT  C2   C  CH2   0  -0.509  -17.6580  -46.0784  -11.9299
 AJT  C23  C  C     0  -0.424  -18.3513  -40.1104  -17.0438
 AJT  C3   C  CR56  0   0.088  -16.5919  -47.0109  -12.4355
 AJT  C9   C  CH2   0  -0.484  -17.2308  -45.6594  -14.2817
 AJT  N2   N  N     0  -0.374  -14.5576  -39.6870  -12.5399
 AJT  N4   N  NR6   0  -0.474  -16.8619  -38.5869  -15.8383
 AJT  N5   N  NH1   0  -0.636  -18.0331  -40.3160  -19.4799
 AJT  N6   N  NH1   0  -0.596  -20.0937  -42.1333  -21.8300
 AJT  O1   O  O     0  -0.489  -20.1802  -39.9629  -20.0921
 AJT  O2   O  O     0  -0.487  -14.7184  -38.5602  -15.1030
 AJT  H1   H  HNH1  0   0.455  -16.9323  -40.6906  -14.4216
 AJT  H3   H  HCR6  0   0.250  -14.4154  -49.5412  -11.9381
 AJT  H4   H  HCR6  0   0.250  -13.9832  -49.1160  -14.3271
 AJT  H5   H  HCR6  0   0.246  -15.2175  -47.3362  -15.5258
 AJT  H6   H  H     0   0.271  -15.5668  -37.3827  -16.9548
 AJT  H7   H  H     0   0.248  -17.2737  -37.0083  -17.1173
 AJT  H8   H  HCR6  0   0.249  -18.7632  -38.6370  -18.5401
 AJT  H9   H  HCH2  0   0.244  -17.4828  -41.1488  -23.0929
 AJT  H10  H  HCH2  0   0.248  -18.0556  -39.6352  -22.4180
 AJT  H11  H  HCH2  0   0.234  -19.2147  -40.6423  -24.6864
 AJT  H12  H  HCH2  0   0.227  -20.2314  -39.8928  -23.4534
 AJT  H13  H  HCH2  0   0.238  -21.2067  -42.1401  -23.6156
 AJT  H14  H  HCH2  0   0.217  -19.6073  -42.8643  -23.7381
 AJT  H15  H  H     0   0.266  -18.8998  -38.3074  -16.0026
 AJT  H16  H  H     0   0.267  -18.4733  -39.6052  -14.9288
 AJT  H17  H  HNH1  0   0.412  -16.0275  -44.1298  -11.8789
 AJT  H18  H  HCR5  0   0.268  -18.6536  -44.5008  -13.0783
 AJT  H19  H  HCR6  0   0.279  -13.4312  -41.8334  -10.2258
 AJT  H20  H  HCR6  0   0.281  -13.1292  -39.4897  -11.0768
 AJT  H21  H  H     0   0.234  -15.8502  -39.4769  -18.2206
 AJT  H22  H  H     0   0.252  -16.4680  -38.1270  -19.1696
 AJT  H23  H  HCH1  0   0.253  -18.1037  -42.1963  -21.1512
 AJT  H24  H  HCH2  0   0.263  -17.4866  -45.7098  -10.9167
 AJT  H25  H  HCH2  0   0.272  -18.6299  -46.5801  -11.9228
 AJT  H26  H  H     0   0.250  -19.3740  -40.4910  -17.0829
 AJT  H27  H  H     0   0.233  -17.6873  -40.9685  -16.9003
 AJT  H28  H  HCH2  0   0.261  -16.7408  -44.9839  -14.9835
 AJT  H29  H  HCH2  0   0.258  -18.1080  -46.0677  -14.7937
 AJT  H30  H  HNH1  0   0.398  -17.2063  -40.8694  -19.6474
 AJT  H31  H  HNH1  0   0.345  -20.8733  -41.6171  -21.4381
 AJT  H2   H  HCR6  0   0.247  -16.0895  -48.1932  -10.7094

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
 AJT  C21  C22  single    1.525  0.020  1.525
 AJT  C21  C20  single    1.525  0.020  1.525
 AJT  C22  N6   single    1.460  0.020  1.460
 AJT  C20  C19  single    1.561  0.020  1.561
 AJT  N6   C19  single    1.458  0.020  1.458
 AJT  C19  C18  single    1.520  0.020  1.520
 AJT  C18  O1   double    1.224  0.020  1.224
 AJT  C18  N5   single    1.341  0.020  1.341
 AJT  N5   C17  single    1.447  0.020  1.447
 AJT  C16  C17  single    1.527  0.020  1.527
 AJT  C16  C15  single    1.525  0.020  1.525
 AJT  C17  C23  single    1.530  0.020  1.530
 AJT  C15  N4   single    1.453  0.020  1.453
 AJT  C23  C24  single    1.524  0.020  1.524
 AJT  N4   C24  single    1.453  0.020  1.453
 AJT  N4   C14  single    1.361  0.020  1.361
 AJT  O2   C14  double    1.217  0.020  1.217
 AJT  C14  N3   single    1.392  0.020  1.392
 AJT  C9   C8   single    1.503  0.020  1.503
 AJT  C9   C1   single    1.542  0.020  1.542
 AJT  O    C    double    1.233  0.020  1.233
 AJT  C7   C8   aromatic  1.385  0.020  1.385
 AJT  C7   C6   aromatic  1.392  0.020  1.392
 AJT  N3   C13  single    1.369  0.020  1.369
 AJT  C8   C3   aromatic  1.393  0.020  1.393
 AJT  C1   N    single    1.451  0.020  1.451
 AJT  C1   C2   single    1.536  0.020  1.536
 AJT  C    N    single    1.330  0.020  1.330
 AJT  C    C10  single    1.497  0.020  1.497
 AJT  C6   C5   aromatic  1.390  0.020  1.390
 AJT  C13  C10  aromatic  1.417  0.020  1.417
 AJT  C13  N2   aromatic  1.327  0.020  1.327
 AJT  C10  N1   aromatic  1.322  0.020  1.322
 AJT  C3   C2   single    1.504  0.020  1.504
 AJT  C3   C4   aromatic  1.385  0.020  1.385
 AJT  N2   C12  aromatic  1.320  0.020  1.320
 AJT  C5   C4   aromatic  1.392  0.020  1.392
 AJT  N1   C11  aromatic  1.320  0.020  1.320
 AJT  C12  C11  aromatic  1.388  0.020  1.388
 AJT  N3   H1   single    0.860  0.020  1.020
 AJT  C4   H2   single    0.930  0.020  1.080
 AJT  C5   H3   single    0.930  0.020  1.080
 AJT  C6   H4   single    0.930  0.020  1.080
 AJT  C7   H5   single    0.930  0.020  1.080
 AJT  C15  H6   single    0.970  0.020  1.090
 AJT  C15  H7   single    0.970  0.020  1.090
 AJT  C17  H8   single    0.970  0.020  1.090
 AJT  C20  H9   single    0.970  0.020  1.090
 AJT  C20  H10  single    0.970  0.020  1.090
 AJT  C21  H11  single    0.970  0.020  1.090
 AJT  C21  H12  single    0.970  0.020  1.090
 AJT  C22  H13  single    0.970  0.020  1.090
 AJT  C22  H14  single    0.970  0.020  1.090
 AJT  C24  H15  single    0.970  0.020  1.090
 AJT  C24  H16  single    0.970  0.020  1.090
 AJT  N    H17  single    0.860  0.020  1.020
 AJT  C1   H18  single    0.970  0.020  1.090
 AJT  C11  H19  single    0.930  0.020  1.080
 AJT  C12  H20  single    0.930  0.020  1.080
 AJT  C16  H21  single    0.970  0.020  1.090
 AJT  C16  H22  single    0.970  0.020  1.090
 AJT  C19  H23  single    0.970  0.020  1.090
 AJT  C2   H24  single    0.970  0.020  1.090
 AJT  C2   H25  single    0.970  0.020  1.090
 AJT  C23  H26  single    0.970  0.020  1.090
 AJT  C23  H27  single    0.970  0.020  1.090
 AJT  C9   H28  single    0.970  0.020  1.090
 AJT  C9   H29  single    0.970  0.020  1.090
 AJT  N5   H30  single    0.860  0.020  1.020
 AJT  N6   H31  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
 AJT  C11  N1   C10  119.27  3.000
 AJT  H1   N3   C14  119.44  3.000
 AJT  H1   N3   C13  112.08  3.000
 AJT  C14  N3   C13  126.11  3.000
 AJT  H2   C4   C3   120.80  3.000
 AJT  H2   C4   C5   120.29  3.000
 AJT  C3   C4   C5   118.91  3.000
 AJT  H3   C5   C6   119.75  3.000
 AJT  H3   C5   C4   119.78  3.000
 AJT  C6   C5   C4   120.47  3.000
 AJT  H4   C6   C7   119.78  3.000
 AJT  H4   C6   C5   119.74  3.000
 AJT  C7   C6   C5   120.49  3.000
 AJT  H5   C7   C8   120.76  3.000
 AJT  H5   C7   C6   120.26  3.000
 AJT  C8   C7   C6   118.98  3.000
 AJT  C9   C8   C3   110.20  3.000
 AJT  C3   C8   C7   120.50  3.000
 AJT  C9   C8   C7   129.30  3.000
 AJT  C    C10  C13  122.85  3.000
 AJT  C13  C10  N1   120.51  3.000
 AJT  C    C10  N1   116.63  3.000
 AJT  N2   C13  C10  119.86  3.000
 AJT  N2   C13  N3   119.84  3.000
 AJT  C10  C13  N3   120.25  3.000
 AJT  H7   C15  H6   107.26  3.000
 AJT  H7   C15  N4   108.12  3.000
 AJT  H6   C15  N4   110.06  3.000
 AJT  H7   C15  C16  110.06  3.000
 AJT  H6   C15  C16  110.84  3.000
 AJT  N4   C15  C16  110.40  3.000
 AJT  H8   C17  N5   107.40  3.000
 AJT  H8   C17  C23  108.16  3.000
 AJT  N5   C17  C23  111.75  3.000
 AJT  H8   C17  C16  108.36  3.000
 AJT  C23  C17  C16  111.06  3.000
 AJT  N5   C17  C16  109.96  3.000
 AJT  H10  C20  H9   106.99  3.000
 AJT  H10  C20  C19  112.91  3.000
 AJT  H9   C20  C19  109.41  3.000
 AJT  H10  C20  C21  113.18  3.000
 AJT  H9   C20  C21  110.55  3.000
 AJT  C19  C20  C21  103.81  3.000
 AJT  H12  C21  H11  107.88  3.000
 AJT  H12  C21  C22  109.94  3.000
 AJT  H11  C21  C22  113.54  3.000
 AJT  H12  C21  C20  110.80  3.000
 AJT  H11  C21  C20  112.78  3.000
 AJT  C22  C21  C20  101.85  3.000
 AJT  H14  C22  H13  107.31  3.000
 AJT  H14  C22  N6   109.79  3.000
 AJT  H13  C22  N6   110.35  3.000
 AJT  H14  C22  C21  109.97  3.000
 AJT  H13  C22  C21  113.97  3.000
 AJT  N6   C22  C21  105.43  3.000
 AJT  H16  C24  H15  105.57  3.000
 AJT  H16  C24  N4   111.63  3.000
 AJT  H15  C24  N4   107.36  3.000
 AJT  H16  C24  C23  111.92  3.000
 AJT  H15  C24  C23  109.54  3.000
 AJT  N4   C24  C23  110.59  3.000
 AJT  H17  N    C1   119.93  3.000
 AJT  H17  N    C    117.28  3.000
 AJT  C1   N    C    122.78  3.000
 AJT  O    C    N    123.21  3.000
 AJT  N    C    C10  115.22  3.000
 AJT  O    C    C10  121.56  3.000
 AJT  H18  C1   C9   111.79  3.000
 AJT  H18  C1   C2   111.93  3.000
 AJT  C9   C1   C2   104.04  3.000
 AJT  H18  C1   N    108.65  3.000
 AJT  C2   C1   N    109.06  3.000
 AJT  C9   C1   N    111.32  3.000
 AJT  H19  C11  C12  121.84  3.000
 AJT  H19  C11  N1   118.29  3.000
 AJT  C12  C11  N1   119.87  3.000
 AJT  H20  C12  N2   117.12  3.000
 AJT  H20  C12  C11  120.67  3.000
 AJT  N2   C12  C11  122.21  3.000
 AJT  O2   C14  N4   123.00  3.000
 AJT  O2   C14  N3   122.79  3.000
 AJT  N4   C14  N3   114.21  3.000
 AJT  H22  C16  H21  107.33  3.000
 AJT  H22  C16  C17  109.87  3.000
 AJT  H21  C16  C17  109.95  3.000
 AJT  H22  C16  C15  109.62  3.000
 AJT  H21  C16  C15  108.96  3.000
 AJT  C17  C16  C15  111.04  3.000
 AJT  O1   C18  N5   123.52  3.000
 AJT  N5   C18  C19  114.61  3.000
 AJT  O1   C18  C19  121.80  3.000
 AJT  H23  C19  N6   110.16  3.000
 AJT  H23  C19  C18  109.13  3.000
 AJT  N6   C19  C18  111.21  3.000
 AJT  H23  C19  C20  109.05  3.000
 AJT  C18  C19  C20  110.04  3.000
 AJT  N6   C19  C20  107.22  3.000
 AJT  H25  C2   H24  106.76  3.000
 AJT  H25  C2   C3   110.34  3.000
 AJT  H24  C2   C3   114.21  3.000
 AJT  H25  C2   C1   109.45  3.000
 AJT  H24  C2   C1   112.90  3.000
 AJT  C3   C2   C1   103.16  3.000
 AJT  H27  C23  H26  107.44  3.000
 AJT  H27  C23  C24  109.81  3.000
 AJT  H26  C23  C24  109.82  3.000
 AJT  H27  C23  C17  109.74  3.000
 AJT  H26  C23  C17  109.97  3.000
 AJT  C24  C23  C17  110.03  3.000
 AJT  C2   C3   C8   110.03  3.000
 AJT  C2   C3   C4   129.31  3.000
 AJT  C8   C3   C4   120.66  3.000
 AJT  H29  C9   H28  106.86  3.000
 AJT  H29  C9   C1   109.69  3.000
 AJT  H28  C9   C1   112.87  3.000
 AJT  H29  C9   C8   110.44  3.000
 AJT  H28  C9   C8   113.99  3.000
 AJT  C1   C9   C8   102.98  3.000
 AJT  C12  N2   C13  118.22  3.000
 AJT  C14  N4   C24  125.77  3.000
 AJT  C14  N4   C15  119.25  3.000
 AJT  C24  N4   C15  111.98  3.000
 AJT  H30  N5   C18  118.29  3.000
 AJT  H30  N5   C17  117.34  3.000
 AJT  C18  N5   C17  124.27  3.000
 AJT  H31  N6   C19  107.95  3.000
 AJT  H31  N6   C22  108.21  3.000
 AJT  C19  N6   C22  106.78  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
 AJT  CONST_01  N2   C13  C10  N1      0.00   0.0  0
 AJT  CONST_02  N2   C12  C11  N1      0.00   0.0  0
 AJT  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 AJT  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 AJT  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 AJT  CONST_06  C8   C3   C4   C5      0.00   0.0  0
 AJT  CONST_07  C3   C8   C7   C6      0.00   0.0  0
 AJT  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 AJT  CONST_09  C12  N2   C13  C10     0.00   0.0  0
 AJT  CONST_10  C12  C11  N1   C10     0.00   0.0  0
 AJT  CONST_11  C11  N1   C10  C13     0.00   0.0  0
 AJT  CONST_12  C11  C12  N2   C13     0.00   0.0  0
 AJT  CONST_13  N3   C13  C10  N1    180.00   0.0  0
 AJT  CONST_14  C12  N2   C13  N3    180.00   0.0  0
 AJT  CONST_15  N2   C13  C10  C     180.00   0.0  0
 AJT  CONST_16  C11  N1   C10  C     180.00   0.0  0
 AJT  CONST_17  H20  C12  C11  N1    180.00   0.0  0
 AJT  CONST_18  H4   C6   C5   C4    180.00   0.0  0
 AJT  CONST_19  H5   C7   C6   C5    180.00   0.0  0
 AJT  CONST_20  H2   C4   C5   C6    180.00   0.0  0
 AJT  CONST_21  H3   C5   C6   C7    180.00   0.0  0
 AJT  CONST_22  H4   C6   C7   C8    180.00   0.0  0
 AJT  CONST_23  H2   C4   C3   C8    180.00   0.0  0
 AJT  CONST_24  H19  C11  N1   C10   180.00   0.0  0
 AJT  CONST_25  H20  C12  N2   C13   180.00   0.0  0
 AJT  CONST_26  H2   C4   C3   C2      0.00   0.0  0
 AJT  CONST_27  H5   C7   C8   C3    180.00   0.0  0
 AJT  CONST_28  H3   C5   C4   C3    180.00   0.0  0
 AJT  CONST_29  H5   C7   C8   C9      0.00   0.0  0
 AJT  CONST_30  H19  C11  C12  N2    180.00   0.0  0
 AJT  CONST_31  C1   N    C    C10   180.00   0.0  0
 AJT  CONST_33  C19  C18  N5   C17   180.00   0.0  0
 AJT  CONST_34  O2   C14  N4   C24   180.00   0.0  0
 AJT  CONST_36  N4   C14  N3   C13   180.00   0.0  0
 AJT  CONST_39  C24  N4   C14  N3      0.00   0.0  0
 AJT  CONST_40  H1   N3   C13  C10     0.00   0.0  0
 AJT  CONST_41  H1   N3   C13  N2    180.00   0.0  0
 AJT  CONST_42  O2   C14  N3   C13     0.00   0.0  0
 AJT  CONST_43  O1   C18  N5   C17     0.00   0.0  0
 AJT  CONST_44  C1   N    C    O       0.00   0.0  0
 AJT  CONST_45  H17  N    C    C10     0.00   0.0  0
 AJT  CONST_46  H30  N5   C18  C19     0.00   0.0  0
 AJT  CONST_48  H17  N    C    O     180.00   0.0  0
 AJT  CONST_49  H30  N5   C18  O1    180.00   0.0  0
 AJT  Var_01    C1   C2   C3   C4    162.08  30.0  1
 AJT  Var_02    C1   C9   C8   C7   -162.17  30.0  1
 AJT  Var_03    C1   C2   C3   C8    -18.89  30.0  1
 AJT  Var_04    C23  C24  N4   C15    61.63  30.0  1
 AJT  Var_05    N4   C15  C16  C17    55.03  30.0  1
 AJT  Var_06    N4   C24  C23  C17   -56.67  30.0  1
 AJT  Var_07    N6   C22  C21  C20    39.25  30.0  1
 AJT  Var_08    C19  N6   C22  C21   -33.12  30.0  1
 AJT  Var_09    C19  C20  C21  C22   -29.79  30.0  1
 AJT  Var_10    C16  C15  N4   C24   -60.40  30.0  1
 AJT  Var_11    C3   C8   C9   C1     18.67  30.0  1
 AJT  Var_12    C16  C15  N4   C14   101.13  30.0  1
 AJT  Var_13    C23  C24  N4   C14   -98.45  30.0  1
 AJT  Var_14    H24  C2   C3   C4     39.17  30.0  1
 AJT  Var_15    H25  C2   C3   C4    -81.09  30.0  1
 AJT  Var_16    H28  C9   C8   C7    -39.55  30.0  1
 AJT  Var_17    H29  C9   C8   C7     80.77  30.0  1
 AJT  Var_18    H24  C2   C3   C8   -141.80  30.0  1
 AJT  Var_19    H25  C2   C3   C8     97.95  30.0  1
 AJT  Var_20    H15  C24  N4   C15   -57.83  30.0  1
 AJT  Var_21    H16  C24  N4   C15  -173.07  30.0  1
 AJT  Var_22    H6   C15  C16  C17   177.26  30.0  1
 AJT  Var_23    H7   C15  C16  C17   -64.25  30.0  1
 AJT  Var_24    H15  C24  C23  C17    61.46  30.0  1
 AJT  Var_25    H16  C24  C23  C17   178.18  30.0  1
 AJT  Var_26    H13  C22  C21  C20   160.41  30.0  1
 AJT  Var_27    H14  C22  C21  C20   -79.05  30.0  1
 AJT  Var_28    H31  N6   C22  C21    82.86  30.0  1
 AJT  Var_29    H9   C20  C21  C22    87.44  30.0  1
 AJT  Var_30    H10  C20  C21  C22  -152.56  30.0  1
 AJT  Var_31    H6   C15  N4   C24   176.92  30.0  1
 AJT  Var_32    H7   C15  N4   C24    60.05  30.0  1
 AJT  Var_33    H11  C21  C20  C19  -151.84  30.0  1
 AJT  Var_34    H12  C21  C20  C19    87.11  30.0  1
 AJT  Var_35    H13  C22  N6   C19  -156.62  30.0  1
 AJT  Var_36    H14  C22  N6   C19    85.30  30.0  1
 AJT  Var_37    H28  C9   C8   C3    141.29  30.0  1
 AJT  Var_38    H29  C9   C8   C3    -98.39  30.0  1
 AJT  Var_39    H21  C16  C15  N4    -66.21  30.0  1
 AJT  Var_40    H22  C16  C15  N4    176.61  30.0  1
 AJT  Var_41    H26  C23  C24  N4   -177.86  30.0  1
 AJT  Var_42    H27  C23  C24  N4     64.21  30.0  1
 AJT  Var_43    H11  C21  C22  N6    160.78  30.0  1
 AJT  Var_44    H12  C21  C22  N6    -78.27  30.0  1
 AJT  Var_45    O    C    C10  N1    174.50  30.0  2
 AJT  Var_46    N    C    C10  N1     -4.73  30.0  2
 AJT  Var_47    O    C    C10  C13    -4.45  30.0  2
 AJT  Var_48    N    C    C10  C13   176.32  30.0  2
 AJT  Var_49    H6   C15  N4   C14   -21.55  30.0  1
 AJT  Var_50    H7   C15  N4   C14  -138.42  30.0  1
 AJT  Var_51    H15  C24  N4   C14   142.09  30.0  1
 AJT  Var_52    H16  C24  N4   C14    26.85  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
 AJT  chir_01  C17  N5   C16  C23  positiv
 AJT  chir_02  C1   C9   N    C2   positiv
 AJT  chir_03  C19  C20  N6   C18  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
 AJT  plan-1  N1   0.020
 AJT  plan-1  N3   0.020
 AJT  plan-1  C10  0.020
 AJT  plan-1  C13  0.020
 AJT  plan-1  C    0.020
 AJT  plan-1  C11  0.020
 AJT  plan-1  C12  0.020
 AJT  plan-1  N2   0.020
 AJT  plan-1  H19  0.020
 AJT  plan-1  H20  0.020
 AJT  plan-2  C4   0.020
 AJT  plan-2  C5   0.020
 AJT  plan-2  C6   0.020
 AJT  plan-2  C7   0.020
 AJT  plan-2  C8   0.020
 AJT  plan-2  C2   0.020
 AJT  plan-2  C3   0.020
 AJT  plan-2  C9   0.020
 AJT  plan-2  H3   0.020
 AJT  plan-2  H4   0.020
 AJT  plan-2  H5   0.020
 AJT  plan-2  H2   0.020
 AJT  plan-3  C10  0.020
 AJT  plan-3  N    0.020
 AJT  plan-3  C    0.020
 AJT  plan-3  O    0.020
 AJT  plan-3  C1   0.020
 AJT  plan-3  H17  0.020
 AJT  plan-4  N3   0.020
 AJT  plan-4  C13  0.020
 AJT  plan-4  C15  0.020
 AJT  plan-4  C24  0.020
 AJT  plan-4  C14  0.020
 AJT  plan-4  N4   0.020
 AJT  plan-4  O2   0.020
 AJT  plan-4  H1   0.020
 AJT  plan-5  C17  0.020
 AJT  plan-5  C18  0.020
 AJT  plan-5  C19  0.020
 AJT  plan-5  N5   0.020
 AJT  plan-5  O1   0.020
 AJT  plan-5  H30  0.020

