# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:49:30 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC
#
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
 9EJ  9EJ  N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide  ligand  73  39  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9EJ
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
 9EJ  C10  C  CH2   0  -0.251   6.0293   1.2837   0.4845
 9EJ  N12  N  NT    0  -0.432   5.9708  -1.1546   0.2493
 9EJ  C13  C  CH3   0  -0.669   8.1201  -0.0337   0.9656
 9EJ  C15  C  CH2   0  -0.287   5.9065  -2.3864   1.0239
 9EJ  C17  C  CH3   0  -0.664   5.3938  -1.9215  -2.0255
 9EJ  C20  C  C     0  -0.271  -0.8649   3.8165   2.3481
 9EJ  C21  C  C     0  -0.506  -2.3385   3.5486   2.6962
 9EJ  C22  C  C     0  -0.200  -2.3452   2.4773   1.5949
 9EJ  C01  C  CR16  0  -0.443   1.9081   0.6536  -0.5349
 9EJ  C02  C  CR6   0   0.102   2.2905   1.7710   0.2020
 9EJ  C03  C  CR16  0  -0.446   1.3234   2.5614   0.7875
 9EJ  C04  C  CR6   0   0.530  -0.0193   2.1787   0.6381
 9EJ  N05  N  N     0  -0.530  -0.3854   1.1145  -0.0714
 9EJ  C06  C  CR6   0   0.282   0.5509   0.3684  -0.6598
 9EJ  N08  N  NH1   0  -0.647   4.5989   1.1538   0.3617
 9EJ  O09  O  O     0  -0.489   4.0472   3.3370   0.5318
 9EJ  C11  C  CH1   0  -0.145   6.5937  -0.0531   0.9773
 9EJ  C16  C  CH3   0  -0.664   4.7644  -2.3813   2.0270
 9EJ  C18  C  CR5   0  -0.267   0.1083  -0.7594  -1.4658
 9EJ  N19  N  N     0  -0.492  -1.0053   2.9184   1.2061
 9EJ  C23  C  C     0   0.532  -3.4349   2.6066   0.5358
 9EJ  O24  O  O     0  -0.497  -4.4462   3.2669   0.7388
 9EJ  N25  N  NH1   0  -0.640  -3.2035   1.9331  -0.5907
 9EJ  C27  C  CR15  0  -0.062   0.8670  -1.5207  -2.3720
 9EJ  N28  N  N     0  -0.291   0.1736  -2.4651  -2.9783
 9EJ  N29  N  N     0  -0.371  -1.0568  -2.3448  -2.4762
 9EJ  C30  C  CR56  0   0.630  -1.1660  -1.3270  -1.5475
 9EJ  C31  C  CR16  0   0.093  -2.1213  -3.1029  -2.8119
 9EJ  C32  C  CR16  0  -0.408  -3.3073  -2.8437  -2.2075
 9EJ  C33  C  CR6   0   0.283  -3.3714  -1.7939  -1.2471
 9EJ  N34  N  N     0  -0.458  -2.3223  -1.0671  -0.9390
 9EJ  C35  C  CR5   0  -0.245  -4.6074  -1.4817  -0.5468
 9EJ  C36  C  CR15  0  -0.190  -4.7328  -0.7787   0.6218
 9EJ  C37  C  CR15  0  -0.171  -6.0774  -0.6201   1.0262
 9EJ  C38  C  CR15  0  -0.452  -6.9551  -1.2025   0.1587
 9EJ  S39  S  S2    0   0.237  -6.1538  -1.9511  -1.1497
 9EJ  H1   H  HCH2  0   0.234   6.4756   1.5683  -0.4747
 9EJ  H2   H  HCH2  0   0.256   6.2809   2.0691   1.1983
 9EJ  H4   H  HCH3  0   0.238   8.5282  -0.9851   1.3093
 9EJ  H5   H  HCH3  0   0.224   8.5229   0.1654  -0.0289
 9EJ  H6   H  HCH3  0   0.238   8.4929   0.7435   1.6342
 9EJ  H7   H  HCH2  0   0.234   5.7575  -3.2194   0.3349
 9EJ  H8   H  HCH2  0   0.208   6.8586  -2.5923   1.5346
 9EJ  H9   H  HCH3  0   0.227   5.0338  -2.8927  -1.6840
 9EJ  H10  H  HCH3  0   0.217   4.5366  -1.2494  -2.0871
 9EJ  H11  H  HCH3  0   0.231   5.7881  -2.0543  -3.0333
 9EJ  H13  H  H     0   0.240  -0.1568   3.4533   3.0983
 9EJ  H14  H  H     0   0.263  -2.5230   3.1816   3.7022
 9EJ  H15  H  H     0   0.260  -3.0048   4.3825   2.4916
 9EJ  H16  H  H     0   0.278  -2.3475   1.4504   1.9838
 9EJ  H17  H  HCH3  0   0.241  -3.7532   1.2659  -2.4639
 9EJ  H18  H  HCH3  0   0.232  -5.0996   1.3815  -1.3308
 9EJ  H19  H  HCH3  0   0.241  -4.4130   2.8468  -2.0469
 9EJ  H20  H  HCR6  0   0.239   2.6380   0.0345  -1.0378
 9EJ  H21  H  HCR6  0   0.276   1.5939   3.4451   1.3489
 9EJ  H22  H  HNH1  0   0.397   4.2991   0.1931   0.2445
 9EJ  H23  H  HCH1  0   0.251   6.2742  -0.1583   2.0184
 9EJ  H26  H  HCH3  0   0.225   4.8402  -1.5528   2.7317
 9EJ  H27  H  HCH3  0   0.219   3.8056  -2.2975   1.5139
 9EJ  H28  H  HCH3  0   0.229   4.7592  -3.3048   2.6068
 9EJ  H29  H  HNH1  0   0.450  -2.3960   1.3169  -0.6124
 9EJ  H30  H  HCR5  0   0.270   1.9106  -1.4007  -2.6235
 9EJ  H31  H  HCR6  0   0.334  -1.9631  -3.8809  -3.5440
 9EJ  H32  H  HCR6  0   0.295  -4.1661  -3.4521  -2.4508
 9EJ  H33  H  HCR5  0   0.268  -3.8814  -0.4014   1.1684
 9EJ  H34  H  HCR5  0   0.274  -6.3835  -0.1020   1.9230
 9EJ  H35  H  HCR5  0   0.305  -8.0321  -1.2304   0.2210
 9EJ  C14  C  CH2   0  -0.291   6.4600  -1.3424  -1.1090
 9EJ  C07  C  C     0   0.520   3.7307   2.1653   0.3735
 9EJ  H12  H  H     0   0.249  -0.6044   4.8429   2.0852
 9EJ  C26  C  CH3   0  -0.516  -4.1727   1.8582  -1.6550
 9EJ  H24  H  HCH2  0   0.234   6.7617  -0.3728  -1.5104
 9EJ  H25  H  HCH2  0   0.213   7.3584  -1.9757  -1.1355

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
 9EJ  C13  C11  single    1.527  0.020  1.527
 9EJ  C14  C17  single    1.521  0.020  1.521
 9EJ  C14  N12  single    1.456  0.020  1.456
 9EJ  C37  C38  aromatic  1.365  0.020  1.365
 9EJ  C37  C36  aromatic  1.413  0.020  1.413
 9EJ  C38  S39  aromatic  1.707  0.020  1.707
 9EJ  C15  N12  single    1.457  0.020  1.457
 9EJ  C15  C16  single    1.520  0.020  1.520
 9EJ  N12  C11  single    1.460  0.020  1.460
 9EJ  C11  C10  single    1.532  0.020  1.532
 9EJ  C36  C35  aromatic  1.369  0.020  1.369
 9EJ  S39  C35  aromatic  1.725  0.020  1.725
 9EJ  C10  N08  single    1.442  0.020  1.442
 9EJ  C35  C33  single    1.455  0.020  1.455
 9EJ  N08  C07  single    1.333  0.020  1.333
 9EJ  C33  C32  aromatic  1.424  0.020  1.424
 9EJ  C33  N34  aromatic  1.313  0.020  1.313
 9EJ  O09  C07  double    1.224  0.020  1.224
 9EJ  C07  C02  single    1.503  0.020  1.503
 9EJ  C32  C31  aromatic  1.356  0.020  1.356
 9EJ  N34  C30  aromatic  1.332  0.020  1.332
 9EJ  C02  C01  aromatic  1.392  0.020  1.392
 9EJ  C02  C03  aromatic  1.379  0.020  1.379
 9EJ  C01  C06  aromatic  1.393  0.020  1.393
 9EJ  C31  N29  aromatic  1.349  0.020  1.349
 9EJ  C30  N29  aromatic  1.382  0.020  1.382
 9EJ  C30  C18  aromatic  1.397  0.020  1.397
 9EJ  C03  C04  aromatic  1.404  0.020  1.404
 9EJ  N29  N28  aromatic  1.334  0.020  1.334
 9EJ  C06  C18  single    1.455  0.020  1.455
 9EJ  C06  N05  aromatic  1.334  0.020  1.334
 9EJ  C18  C27  aromatic  1.406  0.020  1.406
 9EJ  C26  N25  single    1.441  0.020  1.441
 9EJ  O24  C23  double    1.225  0.020  1.225
 9EJ  C04  N05  aromatic  1.330  0.020  1.330
 9EJ  C04  N19  single    1.357  0.020  1.357
 9EJ  N28  C27  aromatic  1.319  0.020  1.319
 9EJ  N25  C23  single    1.333  0.020  1.333
 9EJ  C23  C22  single    1.525  0.020  1.525
 9EJ  N19  C22  single    1.463  0.020  1.463
 9EJ  N19  C20  single    1.460  0.020  1.460
 9EJ  C22  C21  single    1.536  0.020  1.536
 9EJ  C20  C21  single    1.538  0.020  1.538
 9EJ  C10  H1   single    0.970  0.020  1.090
 9EJ  C10  H2   single    0.970  0.020  1.090
 9EJ  C13  H4   single    0.970  0.020  1.090
 9EJ  C13  H5   single    0.970  0.020  1.090
 9EJ  C13  H6   single    0.970  0.020  1.090
 9EJ  C15  H7   single    0.970  0.020  1.090
 9EJ  C15  H8   single    0.970  0.020  1.090
 9EJ  C17  H9   single    0.970  0.020  1.090
 9EJ  C17  H10  single    0.970  0.020  1.090
 9EJ  C17  H11  single    0.970  0.020  1.090
 9EJ  C20  H12  single    0.970  0.020  1.090
 9EJ  C20  H13  single    0.970  0.020  1.090
 9EJ  C21  H14  single    0.970  0.020  1.090
 9EJ  C21  H15  single    0.970  0.020  1.090
 9EJ  C22  H16  single    0.970  0.020  1.090
 9EJ  C26  H17  single    0.970  0.020  1.090
 9EJ  C26  H18  single    0.970  0.020  1.090
 9EJ  C26  H19  single    0.970  0.020  1.090
 9EJ  C01  H20  single    0.930  0.020  1.080
 9EJ  C03  H21  single    0.930  0.020  1.080
 9EJ  N08  H22  single    0.860  0.020  1.020
 9EJ  C11  H23  single    0.970  0.020  1.090
 9EJ  C14  H24  single    0.970  0.020  1.090
 9EJ  C14  H25  single    0.970  0.020  1.090
 9EJ  C16  H26  single    0.970  0.020  1.090
 9EJ  C16  H27  single    0.970  0.020  1.090
 9EJ  C16  H28  single    0.970  0.020  1.090
 9EJ  N25  H29  single    0.860  0.020  1.020
 9EJ  C27  H30  single    0.930  0.020  1.080
 9EJ  C31  H31  single    0.930  0.020  1.080
 9EJ  C32  H32  single    0.930  0.020  1.080
 9EJ  C36  H33  single    0.930  0.020  1.080
 9EJ  C37  H34  single    0.930  0.020  1.080
 9EJ  C38  H35  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
 9EJ  H2   C10  H1   106.98  3.000
 9EJ  H2   C10  C11  109.43  3.000
 9EJ  H1   C10  C11  110.98  3.000
 9EJ  H2   C10  N08  110.46  3.000
 9EJ  H1   C10  N08  110.67  3.000
 9EJ  C11  C10  N08  108.31  3.000
 9EJ  C14  N12  C11  114.78  3.000
 9EJ  C11  N12  C15  113.06  3.000
 9EJ  C14  N12  C15  113.69  3.000
 9EJ  H6   C13  H5   107.61  3.000
 9EJ  H6   C13  H4   107.48  3.000
 9EJ  H5   C13  H4   107.95  3.000
 9EJ  H6   C13  C11  110.25  3.000
 9EJ  H5   C13  C11  112.23  3.000
 9EJ  H4   C13  C11  111.13  3.000
 9EJ  H8   C15  H7   105.58  3.000
 9EJ  H8   C15  C16  110.16  3.000
 9EJ  H7   C15  C16  108.46  3.000
 9EJ  H8   C15  N12  111.53  3.000
 9EJ  H7   C15  N12  108.41  3.000
 9EJ  C16  C15  N12  112.41  3.000
 9EJ  H11  C17  H10  107.87  3.000
 9EJ  H11  C17  H9   107.48  3.000
 9EJ  H10  C17  H9   107.87  3.000
 9EJ  H11  C17  C14  110.48  3.000
 9EJ  H10  C17  C14  110.51  3.000
 9EJ  H9   C17  C14  112.45  3.000
 9EJ  H13  C20  H12  108.85  3.000
 9EJ  H13  C20  N19  113.24  3.000
 9EJ  H12  C20  N19  114.41  3.000
 9EJ  H13  C20  C21  114.04  3.000
 9EJ  H12  C20  C21  116.57  3.000
 9EJ  N19  C20  C21   88.73  3.000
 9EJ  H15  C21  H14  109.24  3.000
 9EJ  H15  C21  C22  113.41  3.000
 9EJ  H14  C21  C22  115.30  3.000
 9EJ  H15  C21  C20  114.27  3.000
 9EJ  H14  C21  C20  115.54  3.000
 9EJ  C22  C21  C20   87.90  3.000
 9EJ  H16  C22  C23  108.89  3.000
 9EJ  H16  C22  N19  112.21  3.000
 9EJ  C23  C22  N19  116.37  3.000
 9EJ  H16  C22  C21  113.47  3.000
 9EJ  N19  C22  C21   88.64  3.000
 9EJ  C23  C22  C21  116.22  3.000
 9EJ  H20  C01  C06  119.94  3.000
 9EJ  H20  C01  C02  121.36  3.000
 9EJ  C06  C01  C02  118.66  3.000
 9EJ  C07  C02  C03  118.23  3.000
 9EJ  C03  C02  C01  119.48  3.000
 9EJ  C07  C02  C01  122.29  3.000
 9EJ  H21  C03  C04  121.14  3.000
 9EJ  H21  C03  C02  120.88  3.000
 9EJ  C04  C03  C02  117.97  3.000
 9EJ  N19  C04  N05  117.34  3.000
 9EJ  N19  C04  C03  120.11  3.000
 9EJ  N05  C04  C03  122.54  3.000
 9EJ  C06  N05  C04  119.31  3.000
 9EJ  C18  C06  N05  117.67  3.000
 9EJ  N05  C06  C01  122.00  3.000
 9EJ  C18  C06  C01  120.32  3.000
 9EJ  H22  N08  C07  121.85  3.000
 9EJ  H22  N08  C10  112.89  3.000
 9EJ  C07  N08  C10  125.25  3.000
 9EJ  H23  C11  C13  107.49  3.000
 9EJ  H23  C11  N12  106.10  3.000
 9EJ  C13  C11  N12  115.62  3.000
 9EJ  H23  C11  C10  106.40  3.000
 9EJ  N12  C11  C10  109.91  3.000
 9EJ  C13  C11  C10  110.78  3.000
 9EJ  H28  C16  H27  108.12  3.000
 9EJ  H28  C16  H26  107.47  3.000
 9EJ  H27  C16  H26  107.86  3.000
 9EJ  H28  C16  C15  110.59  3.000
 9EJ  H27  C16  C15  110.51  3.000
 9EJ  H26  C16  C15  112.14  3.000
 9EJ  C30  C18  C27  103.56  3.000
 9EJ  C27  C18  C06  127.78  3.000
 9EJ  C30  C18  C06  128.65  3.000
 9EJ  C04  N19  C22  127.74  3.000
 9EJ  C22  N19  C20   93.76  3.000
 9EJ  C04  N19  C20  126.37  3.000
 9EJ  N25  C23  O24  123.78  3.000
 9EJ  N25  C23  C22  114.84  3.000
 9EJ  O24  C23  C22  121.37  3.000
 9EJ  H29  N25  C23  117.55  3.000
 9EJ  H29  N25  C26  119.16  3.000
 9EJ  C23  N25  C26  122.25  3.000
 9EJ  H30  C27  N28  118.71  3.000
 9EJ  H30  C27  C18  127.69  3.000
 9EJ  N28  C27  C18  113.59  3.000
 9EJ  N29  N28  C27  104.31  3.000
 9EJ  C31  N29  C30  121.24  3.000
 9EJ  C30  N29  N28  113.09  3.000
 9EJ  C31  N29  N28  125.67  3.000
 9EJ  N34  C30  N29  121.28  3.000
 9EJ  N29  C30  C18  105.45  3.000
 9EJ  N34  C30  C18  133.28  3.000
 9EJ  H31  C31  C32  124.61  3.000
 9EJ  H31  C31  N29  117.25  3.000
 9EJ  C32  C31  N29  118.14  3.000
 9EJ  H32  C32  C33  122.09  3.000
 9EJ  H32  C32  C31  119.16  3.000
 9EJ  C33  C32  C31  118.74  3.000
 9EJ  C35  C33  N34  116.56  3.000
 9EJ  N34  C33  C32  122.03  3.000
 9EJ  C35  C33  C32  121.41  3.000
 9EJ  C33  N34  C30  118.57  3.000
 9EJ  S39  C35  C36  110.85  3.000
 9EJ  S39  C35  C33  122.35  3.000
 9EJ  C36  C35  C33  126.79  3.000
 9EJ  H33  C36  C37  124.49  3.000
 9EJ  H33  C36  C35  122.62  3.000
 9EJ  C37  C36  C35  112.89  3.000
 9EJ  H34  C37  C38  123.39  3.000
 9EJ  H34  C37  C36  124.14  3.000
 9EJ  C38  C37  C36  112.47  3.000
 9EJ  H35  C38  S39  120.09  3.000
 9EJ  H35  C38  C37  128.04  3.000
 9EJ  S39  C38  C37  111.87  3.000
 9EJ  C38  S39  C35   91.92  3.000
 9EJ  H25  C14  H24  106.07  3.000
 9EJ  H25  C14  C17  109.82  3.000
 9EJ  H24  C14  C17  108.08  3.000
 9EJ  H25  C14  N12  111.80  3.000
 9EJ  H24  C14  N12  108.74  3.000
 9EJ  C17  C14  N12  112.07  3.000
 9EJ  O09  C07  N08  123.99  3.000
 9EJ  O09  C07  C02  120.91  3.000
 9EJ  N08  C07  C02  115.09  3.000
 9EJ  H19  C26  H18  108.40  3.000
 9EJ  H19  C26  H17  108.17  3.000
 9EJ  H18  C26  H17  108.11  3.000
 9EJ  H19  C26  N25  111.50  3.000
 9EJ  H18  C26  N25  111.98  3.000
 9EJ  H17  C26  N25  108.56  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
 9EJ  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 9EJ  CONST_02  C30  C18  C06  C01   180.00   0.0  0
 9EJ  CONST_03  C27  C18  C06  C01     0.00   0.0  0
 9EJ  CONST_04  C04  N05  C06  C01     0.00   0.0  0
 9EJ  CONST_05  C18  C06  C01  C02   180.00   0.0  0
 9EJ  CONST_06  N05  C06  C01  C02     0.00   0.0  0
 9EJ  CONST_07  N05  C04  C03  C02     0.00   0.0  0
 9EJ  CONST_08  C06  C01  C02  C03     0.00   0.0  0
 9EJ  CONST_09  C06  N05  C04  C03     0.00   0.0  0
 9EJ  CONST_10  C18  C06  N05  C04   180.00   0.0  0
 9EJ  CONST_11  C30  C18  C06  N05     0.00   0.0  0
 9EJ  CONST_12  C27  C18  C06  N05   180.00   0.0  0
 9EJ  CONST_13  N34  C30  C18  C06     0.00   0.0  0
 9EJ  CONST_14  N29  C30  C18  C06   180.00   0.0  0
 9EJ  CONST_15  N28  C27  C18  C06   180.00   0.0  0
 9EJ  CONST_16  C33  N34  C30  C18   180.00   0.0  0
 9EJ  CONST_17  C31  N29  C30  C18   180.00   0.0  0
 9EJ  CONST_18  N28  N29  C30  C18     0.00   0.0  0
 9EJ  CONST_19  N29  N28  C27  C18     0.00   0.0  0
 9EJ  CONST_20  N34  C30  C18  C27   180.00   0.0  0
 9EJ  CONST_21  N29  C30  C18  C27     0.00   0.0  0
 9EJ  CONST_22  C31  N29  N28  C27   180.00   0.0  0
 9EJ  CONST_23  C30  N29  N28  C27     0.00   0.0  0
 9EJ  CONST_24  C32  C31  N29  N28   180.00   0.0  0
 9EJ  CONST_25  N34  C30  N29  N28   180.00   0.0  0
 9EJ  CONST_26  C30  C18  C27  N28     0.00   0.0  0
 9EJ  CONST_27  C33  C32  C31  N29     0.00   0.0  0
 9EJ  CONST_28  C33  N34  C30  N29     0.00   0.0  0
 9EJ  CONST_29  C35  C33  N34  C30   180.00   0.0  0
 9EJ  CONST_30  C32  C33  N34  C30     0.00   0.0  0
 9EJ  CONST_31  C32  C31  N29  C30     0.00   0.0  0
 9EJ  CONST_32  C35  C33  C32  C31   180.00   0.0  0
 9EJ  CONST_33  N34  C33  C32  C31     0.00   0.0  0
 9EJ  CONST_34  N34  C30  N29  C31     0.00   0.0  0
 9EJ  CONST_37  C37  C36  C35  C33   180.00   0.0  0
 9EJ  CONST_38  C38  S39  C35  C33   180.00   0.0  0
 9EJ  CONST_41  C38  C37  C36  C35     0.00   0.0  0
 9EJ  CONST_42  C37  C38  S39  C35     0.00   0.0  0
 9EJ  CONST_43  S39  C38  C37  C36     0.00   0.0  0
 9EJ  CONST_44  C38  S39  C35  C36     0.00   0.0  0
 9EJ  CONST_45  S39  C35  C36  C37     0.00   0.0  0
 9EJ  CONST_46  N19  C04  C03  C02   180.00   0.0  0
 9EJ  CONST_47  N19  C04  N05  C06   180.00   0.0  0
 9EJ  CONST_48  C07  C02  C03  C04   180.00   0.0  0
 9EJ  CONST_49  C07  C02  C01  C06   180.00   0.0  0
 9EJ  CONST_50  H21  C03  C02  C01   180.00   0.0  0
 9EJ  CONST_51  H20  C01  C02  C03   180.00   0.0  0
 9EJ  CONST_52  H30  C27  C18  C06     0.00   0.0  0
 9EJ  CONST_53  H31  C31  N29  N28     0.00   0.0  0
 9EJ  CONST_54  H32  C32  C31  N29   180.00   0.0  0
 9EJ  CONST_55  H33  C36  C35  C33     0.00   0.0  0
 9EJ  CONST_56  H34  C37  C36  C35   180.00   0.0  0
 9EJ  CONST_57  H35  C38  S39  C35   180.00   0.0  0
 9EJ  CONST_58  C02  C07  N08  C10   180.00   0.0  0
 9EJ  CONST_59  C26  N25  C23  C22   180.00   0.0  0
 9EJ  CONST_60  H29  N25  C23  C22     0.00   0.0  0
 9EJ  CONST_61  H22  N08  C07  C02     0.00   0.0  0
 9EJ  CONST_62  O09  C07  N08  C10     0.00   0.0  0
 9EJ  CONST_63  O24  C23  N25  C26     0.00   0.0  0
 9EJ  Var_01    C03  C04  N19  C20   -23.19  30.0  3
 9EJ  Var_02    C04  N19  C20  C21  -151.75  30.0  1
 9EJ  Var_03    N08  C07  C02  C01   -30.25  30.0  2
 9EJ  Var_04    C17  C14  N12  C15    77.51  30.0  2
 9EJ  Var_05    C11  C10  N08  C07   157.76  30.0  1
 9EJ  Var_06    C16  C15  N12  C11    79.14  30.0  2
 9EJ  Var_07    H9   C17  C14  N12   -59.73  30.0  3
 9EJ  Var_08    H26  C16  C15  N12   -58.64  30.0  3
 9EJ  Var_09    H17  C26  N25  C23   179.49  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
 9EJ  chir_01  C22  C23  N19  C21  negativ
 9EJ  chir_02  C11  C13  N12  C10  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
 9EJ  plan-1  C33  0.020
 9EJ  plan-1  C35  0.020
 9EJ  plan-1  C36  0.020
 9EJ  plan-1  C37  0.020
 9EJ  plan-1  C38  0.020
 9EJ  plan-1  S39  0.020
 9EJ  plan-1  H33  0.020
 9EJ  plan-1  H34  0.020
 9EJ  plan-1  H35  0.020
 9EJ  plan-2  C01  0.020
 9EJ  plan-2  C02  0.020
 9EJ  plan-2  C03  0.020
 9EJ  plan-2  C04  0.020
 9EJ  plan-2  N05  0.020
 9EJ  plan-2  C06  0.020
 9EJ  plan-2  C18  0.020
 9EJ  plan-2  N19  0.020
 9EJ  plan-2  H20  0.020
 9EJ  plan-2  H21  0.020
 9EJ  plan-2  C07  0.020
 9EJ  plan-3  C06  0.020
 9EJ  plan-3  C18  0.020
 9EJ  plan-3  C27  0.020
 9EJ  plan-3  N28  0.020
 9EJ  plan-3  N29  0.020
 9EJ  plan-3  C30  0.020
 9EJ  plan-3  C31  0.020
 9EJ  plan-3  C32  0.020
 9EJ  plan-3  C33  0.020
 9EJ  plan-3  N34  0.020
 9EJ  plan-3  C35  0.020
 9EJ  plan-3  H30  0.020
 9EJ  plan-3  H31  0.020
 9EJ  plan-3  H32  0.020
 9EJ  plan-4  C10  0.020
 9EJ  plan-4  C02  0.020
 9EJ  plan-4  N08  0.020
 9EJ  plan-4  O09  0.020
 9EJ  plan-4  H22  0.020
 9EJ  plan-4  C07  0.020
 9EJ  plan-5  C22  0.020
 9EJ  plan-5  C23  0.020
 9EJ  plan-5  O24  0.020
 9EJ  plan-5  N25  0.020
 9EJ  plan-5  H29  0.020
 9EJ  plan-5  C26  0.020

