# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 06:08:01 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H](C)[C@H]2C(=O)Nc3ccccc3c4ncccn4
#
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
 9JZ  9JZ  (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide  ligand  75  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9JZ
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
 9JZ  O3    O  O     0  -0.481   0.4335   0.0829   0.1323
 9JZ  C5    C  C     0   0.563   1.2322  -0.4441  -0.6305
 9JZ  C4    C  CH1   0  -0.136   2.6733  -0.6811  -0.1765
 9JZ  C12   C  CH1   0  -0.278   2.7191  -1.8073   0.8665
 9JZ  C18   C  CH2   0  -0.418   4.1521  -2.0637   1.3400
 9JZ  C17   C  CH2   0  -0.433   4.2056  -3.1756   2.3834
 9JZ  C16   C  CH2   0  -0.431   3.5883  -4.4658   1.8564
 9JZ  C15   C  CH2   0  -0.427   2.1684  -4.2218   1.3602
 9JZ  C14   C  CH2   0  -0.448   2.1180  -3.1045   0.3220
 9JZ  N2    N  NH1   0  -0.646   3.1716   0.5449   0.4027
 9JZ  C3    C  C     0   0.541   3.2286   1.6828  -0.3121
 9JZ  O2    O  O     0  -0.480   3.0845   1.7003  -1.5245
 9JZ  C2    C  CH1   0  -0.183   3.4316   2.9398   0.5219
 9JZ  C13   C  CH3   0  -0.665   2.0436   3.4830   0.8705
 9JZ  N1    N  NH1   0  -0.592   4.2083   3.9072  -0.2240
 9JZ  C1    C  CH3   0  -0.527   4.5948   5.0612   0.5644
 9JZ  N3    N  NT    0  -0.482   0.8625  -0.8608  -1.8501
 9JZ  C9    C  CH2   0  -0.277   1.7185  -1.3599  -2.9243
 9JZ  C8    C  CH2   0  -0.460   0.8589  -1.1567  -4.1632
 9JZ  C7    C  CH1   0  -0.285  -0.5635  -1.3548  -3.6481
 9JZ  C28   C  CH3   0  -0.657  -1.6532  -0.8172  -4.5556
 9JZ  C6    C  CH1   0  -0.140  -0.5078  -0.6600  -2.2817
 9JZ  C10   C  C     0   0.538  -1.4977  -1.2622  -1.2928
 9JZ  O1    O  O     0  -0.458  -1.4042  -2.4154  -0.9194
 9JZ  N4    N  NH1   0  -0.751  -2.4944  -0.4134  -0.9397
 9JZ  C11   C  CR6   0   0.331  -3.4548  -0.6704   0.0433
 9JZ  C27   C  CR16  0  -0.285  -4.1469  -1.8813   0.0473
 9JZ  C26   C  CR16  0  -0.257  -5.1046  -2.1454   1.0101
 9JZ  C25   C  CR16  0  -0.251  -5.3937  -1.2015   1.9869
 9JZ  C24   C  CR16  0  -0.290  -4.7129   0.0011   1.9887
 9JZ  C19   C  CR6   0  -0.048  -3.7368   0.2927   1.0323
 9JZ  C20   C  CR6   0   0.434  -3.0345   1.5933   1.1260
 9JZ  N6    N  N     0  -0.417  -3.0084   2.1789   2.3200
 9JZ  C23   C  CR16  0  -0.012  -2.3860   3.3433   2.4163
 9JZ  C22   C  CR16  0  -0.358  -1.7678   3.9459   1.3329
 9JZ  C21   C  CR16  0   0.017  -1.8494   3.2647   0.1332
 9JZ  N5    N  N     0  -0.476  -2.4845   2.1061   0.0274
 9JZ  H4    H  HCH1  0   0.267   3.3148  -0.9672  -1.0133
 9JZ  H12   H  HCH1  0   0.230   2.1170  -1.4857   1.7274
 9JZ  H18   H  HCH2  0   0.214   4.7634  -2.3462   0.4744
 9JZ  H18A  H  HCH2  0   0.234   4.5979  -1.1553   1.7513
 9JZ  H17   H  HCH2  0   0.229   5.2405  -3.3446   2.6898
 9JZ  H17A  H  HCH2  0   0.212   3.6653  -2.8544   3.2804
 9JZ  H16   H  HCH2  0   0.209   4.1995  -4.8506   1.0327
 9JZ  H16A  H  HCH2  0   0.228   3.5930  -5.2343   2.6331
 9JZ  H15   H  HCH2  0   0.230   1.7500  -5.1374   0.9360
 9JZ  H15A  H  HCH2  0   0.212   1.5286  -3.9517   2.2074
 9JZ  H14   H  HCH2  0   0.254   1.0846  -2.9565   0.0017
 9JZ  H14A  H  HCH2  0   0.212   2.6813  -3.4090  -0.5681
 9JZ  HN2   H  HNH1  0   0.400   3.1954   0.6135   1.4081
 9JZ  H2    H  HCH1  0   0.224   3.9294   2.6548   1.4648
 9JZ  H13   H  HCH3  0   0.229   1.5344   3.8255  -0.0309
 9JZ  H13A  H  HCH3  0   0.242   1.4289   2.7125   1.3352
 9JZ  H13B  H  HCH3  0   0.244   2.1068   4.3171   1.5680
 9JZ  HN1   H  HNH1  0   0.350   5.0485   3.4611  -0.5690
 9JZ  H1    H  HCH3  0   0.238   5.2950   5.6680  -0.0087
 9JZ  H1A   H  HCH3  0   0.227   3.7300   5.6882   0.7847
 9JZ  H1B   H  HCH3  0   0.195   5.0725   4.8097   1.5220
 9JZ  H9    H  HCH2  0   0.258   2.6520  -0.8021  -2.9739
 9JZ  H9A   H  HCH2  0   0.243   1.9561  -2.4161  -2.7742
 9JZ  H8    H  HCH2  0   0.238   0.9811  -0.1381  -4.5423
 9JZ  H8A   H  HCH2  0   0.259   1.1161  -1.8470  -4.9661
 9JZ  H7    H  HCH1  0   0.254  -0.7220  -2.4253  -3.4815
 9JZ  H28   H  HCH3  0   0.240  -1.6336  -1.3213  -5.5221
 9JZ  H28A  H  HCH3  0   0.233  -2.6457  -0.9684  -4.1284
 9JZ  H28B  H  HCH3  0   0.225  -1.5232   0.2524  -4.7320
 9JZ  H6    H  HCH1  0   0.263  -0.7061   0.4120  -2.4108
 9JZ  HN4   H  HNH1  0   0.426  -2.3253   0.5781  -1.0912
 9JZ  H27   H  HCR6  0   0.268  -3.9495  -2.6138  -0.7210
 9JZ  H26   H  HCR6  0   0.264  -5.6340  -3.0890   0.9886
 9JZ  H25   H  HCR6  0   0.260  -6.1474  -1.3978   2.7374
 9JZ  H24   H  HCR6  0   0.260  -4.9323   0.7403   2.7466
 9JZ  H23   H  HCR6  0   0.281  -2.3743   3.8103   3.3945
 9JZ  H22   H  HCR6  0   0.289  -1.2538   4.8912   1.4213
 9JZ  H21   H  HCR6  0   0.282  -1.4000   3.6578  -0.7707

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
 9JZ  O3   C5    double    1.224  0.020  1.224
 9JZ  C5   C4    single    1.529  0.020  1.529
 9JZ  C5   N3    single    1.341  0.020  1.341
 9JZ  C4   C12   single    1.536  0.020  1.536
 9JZ  C4   N2    single    1.445  0.020  1.445
 9JZ  C12  C18   single    1.531  0.020  1.531
 9JZ  C12  C14   single    1.530  0.020  1.530
 9JZ  C18  C17   single    1.526  0.020  1.526
 9JZ  C17  C16   single    1.524  0.020  1.524
 9JZ  C16  C15   single    1.524  0.020  1.524
 9JZ  C15  C14   single    1.526  0.020  1.526
 9JZ  N2   C3    single    1.345  0.020  1.345
 9JZ  C3   O2    double    1.221  0.020  1.221
 9JZ  C3   C2    single    1.522  0.020  1.522
 9JZ  C2   C13   single    1.531  0.020  1.531
 9JZ  C2   N1    single    1.448  0.020  1.448
 9JZ  N1   C1    single    1.450  0.020  1.450
 9JZ  N3   C9    single    1.461  0.020  1.461
 9JZ  N3   C6    single    1.451  0.020  1.451
 9JZ  C9   C8    single    1.522  0.020  1.522
 9JZ  C8   C7    single    1.526  0.020  1.526
 9JZ  C7   C28   single    1.517  0.020  1.517
 9JZ  C7   C6    single    1.534  0.020  1.534
 9JZ  C6   C10   single    1.523  0.020  1.523
 9JZ  C10  O1    double    1.216  0.020  1.216
 9JZ  C10  N4    single    1.356  0.020  1.356
 9JZ  N4   C11   single    1.398  0.020  1.398
 9JZ  C11  C27   aromatic  1.395  0.020  1.395
 9JZ  C11  C19   aromatic  1.409  0.020  1.409
 9JZ  C27  C26   aromatic  1.383  0.020  1.383
 9JZ  C26  C25   aromatic  1.389  0.020  1.389
 9JZ  C25  C24   aromatic  1.382  0.020  1.382
 9JZ  C24  C19   aromatic  1.397  0.020  1.397
 9JZ  C19  C20   single    1.481  0.020  1.481
 9JZ  C20  N6    aromatic  1.330  0.020  1.330
 9JZ  C20  N5    aromatic  1.331  0.020  1.331
 9JZ  N6   C23   aromatic  1.324  0.020  1.324
 9JZ  C23  C22   aromatic  1.385  0.020  1.385
 9JZ  C22  C21   aromatic  1.382  0.020  1.382
 9JZ  C21  N5    aromatic  1.325  0.020  1.325
 9JZ  C4   H4    single    0.970  0.020  1.090
 9JZ  C12  H12   single    0.970  0.020  1.090
 9JZ  C18  H18   single    0.970  0.020  1.090
 9JZ  C18  H18A  single    0.970  0.020  1.090
 9JZ  C17  H17   single    0.970  0.020  1.090
 9JZ  C17  H17A  single    0.970  0.020  1.090
 9JZ  C16  H16   single    0.970  0.020  1.090
 9JZ  C16  H16A  single    0.970  0.020  1.090
 9JZ  C15  H15   single    0.970  0.020  1.090
 9JZ  C15  H15A  single    0.970  0.020  1.090
 9JZ  C14  H14   single    0.970  0.020  1.090
 9JZ  C14  H14A  single    0.970  0.020  1.090
 9JZ  N2   HN2   single    0.860  0.020  1.020
 9JZ  C2   H2    single    0.970  0.020  1.090
 9JZ  C13  H13   single    0.970  0.020  1.090
 9JZ  C13  H13A  single    0.970  0.020  1.090
 9JZ  C13  H13B  single    0.970  0.020  1.090
 9JZ  N1   HN1   single    0.890  0.020  1.040
 9JZ  C1   H1    single    0.970  0.020  1.090
 9JZ  C1   H1A   single    0.970  0.020  1.090
 9JZ  C1   H1B   single    0.970  0.020  1.090
 9JZ  C9   H9    single    0.970  0.020  1.090
 9JZ  C9   H9A   single    0.970  0.020  1.090
 9JZ  C8   H8    single    0.970  0.020  1.090
 9JZ  C8   H8A   single    0.970  0.020  1.090
 9JZ  C7   H7    single    0.970  0.020  1.090
 9JZ  C28  H28   single    0.970  0.020  1.090
 9JZ  C28  H28A  single    0.970  0.020  1.090
 9JZ  C28  H28B  single    0.970  0.020  1.090
 9JZ  C6   H6    single    0.970  0.020  1.090
 9JZ  N4   HN4   single    0.890  0.020  1.040
 9JZ  C27  H27   single    0.930  0.020  1.080
 9JZ  C26  H26   single    0.930  0.020  1.080
 9JZ  C25  H25   single    0.930  0.020  1.080
 9JZ  C24  H24   single    0.930  0.020  1.080
 9JZ  C23  H23   single    0.930  0.020  1.080
 9JZ  C22  H22   single    0.930  0.020  1.080
 9JZ  C21  H21   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
 9JZ  N3    C5   C4    118.79  3.000
 9JZ  N3    C5   O3    121.39  3.000
 9JZ  C4    C5   O3    119.78  3.000
 9JZ  H4    C4   N2    109.08  3.000
 9JZ  H4    C4   C12   108.10  3.000
 9JZ  N2    C4   C12   109.86  3.000
 9JZ  H4    C4   C5    111.50  3.000
 9JZ  N2    C4   C5    108.21  3.000
 9JZ  C12   C4   C5    110.08  3.000
 9JZ  H12   C12  C14   108.16  3.000
 9JZ  H12   C12  C18   108.65  3.000
 9JZ  C14   C12  C18   109.63  3.000
 9JZ  H12   C12  C4    107.53  3.000
 9JZ  C14   C12  C4    111.61  3.000
 9JZ  C18   C12  C4    111.15  3.000
 9JZ  H18A  C18  H18   106.50  3.000
 9JZ  H18A  C18  C17   109.53  3.000
 9JZ  H18   C18  C17   109.42  3.000
 9JZ  H18A  C18  C12   111.05  3.000
 9JZ  H18   C18  C12   108.71  3.000
 9JZ  C17   C18  C12   111.49  3.000
 9JZ  H17A  C17  H17   106.43  3.000
 9JZ  H17A  C17  C16   109.37  3.000
 9JZ  H17   C17  C16   110.47  3.000
 9JZ  H17A  C17  C18   109.21  3.000
 9JZ  H17   C17  C18   109.74  3.000
 9JZ  C16   C17  C18   111.48  3.000
 9JZ  H16A  C16  H16   106.56  3.000
 9JZ  H16A  C16  C15   110.37  3.000
 9JZ  H16   C16  C15   109.35  3.000
 9JZ  H16A  C16  C17   110.36  3.000
 9JZ  H16   C16  C17   109.35  3.000
 9JZ  C15   C16  C17   110.75  3.000
 9JZ  H15A  C15  H15   106.45  3.000
 9JZ  H15A  C15  C14   109.05  3.000
 9JZ  H15   C15  C14   109.68  3.000
 9JZ  H15A  C15  C16   109.38  3.000
 9JZ  H15   C15  C16   110.43  3.000
 9JZ  C14   C15  C16   111.69  3.000
 9JZ  H14A  C14  H14   106.60  3.000
 9JZ  H14A  C14  C15   109.39  3.000
 9JZ  H14   C14  C15   109.27  3.000
 9JZ  H14A  C14  C12   108.82  3.000
 9JZ  H14   C14  C12   111.18  3.000
 9JZ  C15   C14  C12   111.45  3.000
 9JZ  HN2   N2   C3    118.14  3.000
 9JZ  HN2   N2   C4    117.76  3.000
 9JZ  C3    N2   C4    121.30  3.000
 9JZ  C2    C3   O2    123.22  3.000
 9JZ  C2    C3   N2    114.40  3.000
 9JZ  O2    C3   N2    122.33  3.000
 9JZ  H2    C2   N1    111.76  3.000
 9JZ  H2    C2   C13   107.82  3.000
 9JZ  N1    C2   C13   111.51  3.000
 9JZ  H2    C2   C3    108.36  3.000
 9JZ  N1    C2   C3    109.95  3.000
 9JZ  C13   C2   C3    107.27  3.000
 9JZ  H13B  C13  H13A  107.53  3.000
 9JZ  H13B  C13  H13   108.42  3.000
 9JZ  H13A  C13  H13   108.13  3.000
 9JZ  H13B  C13  C2    111.41  3.000
 9JZ  H13A  C13  C2    110.96  3.000
 9JZ  H13   C13  C2    110.28  3.000
 9JZ  HN1   N1   C1    108.36  3.000
 9JZ  HN1   N1   C2    109.06  3.000
 9JZ  C1    N1   C2    113.25  3.000
 9JZ  H1B   C1   H1A   107.47  3.000
 9JZ  H1B   C1   H1    107.84  3.000
 9JZ  H1A   C1   H1    107.20  3.000
 9JZ  H1B   C1   N1    114.04  3.000
 9JZ  H1A   C1   N1    110.86  3.000
 9JZ  H1    C1   N1    109.18  3.000
 9JZ  C6    N3   C9    112.45  3.000
 9JZ  C6    N3   C5    119.22  3.000
 9JZ  C9    N3   C5    127.82  3.000
 9JZ  H9A   C9   H9    108.36  3.000
 9JZ  H9A   C9   C8    111.32  3.000
 9JZ  H9    C9   C8    112.27  3.000
 9JZ  H9A   C9   N3    110.88  3.000
 9JZ  H9    C9   N3    111.16  3.000
 9JZ  C8    C9   N3    102.83  3.000
 9JZ  H8A   C8   H8    107.95  3.000
 9JZ  H8A   C8   C7    112.75  3.000
 9JZ  H8    C8   C7    110.00  3.000
 9JZ  H8A   C8   C9    112.46  3.000
 9JZ  H8    C8   C9    110.08  3.000
 9JZ  C7    C8   C9    103.56  3.000
 9JZ  H7    C7   C6    108.22  3.000
 9JZ  H7    C7   C28   109.49  3.000
 9JZ  C6    C7   C28   113.49  3.000
 9JZ  H7    C7   C8    108.25  3.000
 9JZ  C6    C7   C8    102.01  3.000
 9JZ  C28   C7   C8    114.95  3.000
 9JZ  H28B  C28  H28A  107.90  3.000
 9JZ  H28B  C28  H28   107.92  3.000
 9JZ  H28A  C28  H28   107.42  3.000
 9JZ  H28B  C28  C7    111.00  3.000
 9JZ  H28A  C28  C7    111.72  3.000
 9JZ  H28   C28  C7    110.71  3.000
 9JZ  H6    C6   C10   110.18  3.000
 9JZ  H6    C6   C7    109.33  3.000
 9JZ  C10   C6   C7    112.07  3.000
 9JZ  H6    C6   N3    109.92  3.000
 9JZ  C10   C6   N3    111.47  3.000
 9JZ  C7    C6   N3    103.69  3.000
 9JZ  N4    C10  O1    124.78  3.000
 9JZ  N4    C10  C6    113.53  3.000
 9JZ  O1    C10  C6    121.62  3.000
 9JZ  HN4   N4   C11   113.46  3.000
 9JZ  HN4   N4   C10   116.70  3.000
 9JZ  C11   N4   C10   124.96  3.000
 9JZ  C19   C11  C27   119.48  3.000
 9JZ  C19   C11  N4    120.35  3.000
 9JZ  C27   C11  N4    120.16  3.000
 9JZ  H27   C27  C26   119.49  3.000
 9JZ  H27   C27  C11   119.75  3.000
 9JZ  C26   C27  C11   120.75  3.000
 9JZ  H26   C26  C25   120.32  3.000
 9JZ  H26   C26  C27   119.43  3.000
 9JZ  C25   C26  C27   120.25  3.000
 9JZ  H25   C25  C24   120.02  3.000
 9JZ  H25   C25  C26   120.65  3.000
 9JZ  C24   C25  C26   119.33  3.000
 9JZ  H24   C24  C19   118.62  3.000
 9JZ  H24   C24  C25   119.73  3.000
 9JZ  C19   C24  C25   121.65  3.000
 9JZ  C20   C19  C24   118.11  3.000
 9JZ  C20   C19  C11   123.35  3.000
 9JZ  C24   C19  C11   118.53  3.000
 9JZ  N5    C20  N6    124.27  3.000
 9JZ  N5    C20  C19   118.81  3.000
 9JZ  N6    C20  C19   116.92  3.000
 9JZ  C23   N6   C20   117.50  3.000
 9JZ  H23   C23  C22   120.89  3.000
 9JZ  H23   C23  N6    116.72  3.000
 9JZ  C22   C23  N6    122.38  3.000
 9JZ  H22   C22  C21   122.06  3.000
 9JZ  H22   C22  C23   121.96  3.000
 9JZ  C21   C22  C23   115.98  3.000
 9JZ  H21   C21  N5    116.70  3.000
 9JZ  H21   C21  C22   121.40  3.000
 9JZ  N5    C21  C22   121.90  3.000
 9JZ  C21   N5   C20   117.95  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
 9JZ  CONST_01  C25  C26  C27  C11    0.00   0.0  0
 9JZ  CONST_02  C25  C24  C19  C11    0.00   0.0  0
 9JZ  CONST_05  C24  C19  C11  C27    0.00   0.0  0
 9JZ  CONST_06  C20  C19  C11  C27  180.00   0.0  0
 9JZ  CONST_07  C24  C25  C26  C27    0.00   0.0  0
 9JZ  CONST_08  C19  C11  C27  C26    0.00   0.0  0
 9JZ  CONST_09  C19  C24  C25  C26    0.00   0.0  0
 9JZ  CONST_10  C20  C19  C24  C25  180.00   0.0  0
 9JZ  CONST_13  C23  N6   C20  C19  180.00   0.0  0
 9JZ  CONST_14  C21  N5   C20  C19  180.00   0.0  0
 9JZ  CONST_15  C22  C23  N6   C20    0.00   0.0  0
 9JZ  CONST_16  C22  C21  N5   C20    0.00   0.0  0
 9JZ  CONST_17  C21  N5   C20  N6     0.00   0.0  0
 9JZ  CONST_18  C21  C22  C23  N6     0.00   0.0  0
 9JZ  CONST_19  N5   C20  N6   C23    0.00   0.0  0
 9JZ  CONST_20  N5   C21  C22  C23    0.00   0.0  0
 9JZ  CONST_21  C26  C27  C11  N4   180.00   0.0  0
 9JZ  CONST_22  C24  C19  C11  N4   180.00   0.0  0
 9JZ  CONST_23  C20  C19  C11  N4     0.00   0.0  0
 9JZ  CONST_24  H26  C26  C27  C11  180.00   0.0  0
 9JZ  CONST_25  H24  C24  C19  C11  180.00   0.0  0
 9JZ  CONST_26  H25  C25  C26  C27  180.00   0.0  0
 9JZ  CONST_27  H27  C27  C26  C25  180.00   0.0  0
 9JZ  CONST_28  H23  C23  N6   C20  180.00   0.0  0
 9JZ  CONST_29  H21  C21  N5   C20  180.00   0.0  0
 9JZ  CONST_30  H22  C22  C23  N6   180.00   0.0  0
 9JZ  CONST_31  C9   N3   C5   O3   180.00   0.0  0
 9JZ  CONST_32  C6   N3   C5   O3     0.00   0.0  0
 9JZ  CONST_33  C9   N3   C5   C4     0.00   0.0  0
 9JZ  CONST_34  C6   N3   C5   C4   180.00   0.0  0
 9JZ  CONST_35  C11  N4   C10  C6   180.00   0.0  0
 9JZ  CONST_39  C11  N4   C10  O1     0.00   0.0  0
 9JZ  CONST_40  O2   C3   N2   C4     0.00   0.0  0
 9JZ  CONST_41  C2   C3   N2   C4   180.00   0.0  0
 9JZ  CONST_42  HN2  N2   C3   O2   180.00   0.0  0
 9JZ  Var_01    C16  C17  C18  C12   56.46  30.0  1
 9JZ  Var_02    C16  C15  C14  C12  -56.18  30.0  1
 9JZ  Var_03    C15  C16  C17  C18  -54.78  30.0  1
 9JZ  Var_04    C14  C15  C16  C17   54.70  30.0  1
 9JZ  Var_05    C7   C8   C9   N3   -32.21  30.0  1
 9JZ  Var_06    C6   N3   C9   C8    12.67  30.0  1
 9JZ  Var_07    H1   C1   N1   C2   171.57  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
 9JZ  chir_01  C4   C5   C12  N2   positiv
 9JZ  chir_02  C12  C14  C18  C4   negativ
 9JZ  chir_03  C2   N1   C3   C13  positiv
 9JZ  chir_04  C7   C8   C28  C6   positiv
 9JZ  chir_05  C6   N3   C7   C10  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
 9JZ  plan-1  N4   0.020
 9JZ  plan-1  C11  0.020
 9JZ  plan-1  C27  0.020
 9JZ  plan-1  C26  0.020
 9JZ  plan-1  C25  0.020
 9JZ  plan-1  C24  0.020
 9JZ  plan-1  C19  0.020
 9JZ  plan-1  C20  0.020
 9JZ  plan-1  H27  0.020
 9JZ  plan-1  H26  0.020
 9JZ  plan-1  H25  0.020
 9JZ  plan-1  H24  0.020
 9JZ  plan-2  C19  0.020
 9JZ  plan-2  C20  0.020
 9JZ  plan-2  N6   0.020
 9JZ  plan-2  C23  0.020
 9JZ  plan-2  C22  0.020
 9JZ  plan-2  C21  0.020
 9JZ  plan-2  N5   0.020
 9JZ  plan-2  H23  0.020
 9JZ  plan-2  H22  0.020
 9JZ  plan-2  H21  0.020
 9JZ  plan-3  C6   0.020
 9JZ  plan-3  C10  0.020
 9JZ  plan-3  O1   0.020
 9JZ  plan-3  N4   0.020
 9JZ  plan-3  C11  0.020
 9JZ  plan-3  HN4  0.020
 9JZ  plan-4  O3   0.020
 9JZ  plan-4  C5   0.020
 9JZ  plan-4  C4   0.020
 9JZ  plan-4  N3   0.020
 9JZ  plan-4  C9   0.020
 9JZ  plan-4  C6   0.020
 9JZ  plan-5  C4   0.020
 9JZ  plan-5  N2   0.020
 9JZ  plan-5  C3   0.020
 9JZ  plan-5  O2   0.020
 9JZ  plan-5  C2   0.020
 9JZ  plan-5  HN2  0.020

