# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:02:53 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
#
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
 JBS  JBS  1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol  ligand  71  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JBS
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
 JBS  O2   O  O2    0  -0.477  -2.3832   4.2309   1.9423
 JBS  C7   C  CR66  0   0.025  -1.2046  -0.6098   0.6502
 JBS  C16  C  CT    0   0.192   6.8546  -1.4069  -1.1557
 JBS  C19  C  CR15  0  -0.059   3.6457   0.9972   0.4827
 JBS  O1   O  OH1   0  -0.665   6.9966  -0.1224  -1.7321
 JBS  C17  C  CH3   0  -0.693   5.8704  -2.2510  -1.9605
 JBS  C18  C  CH3   0  -0.673   8.2064  -2.1146  -1.0711
 JBS  N3   N  NR5   0  -0.275   5.0639  -0.5622   0.3798
 JBS  N4   N  N     0  -0.270   4.9386   0.7678   0.4022
 JBS  C13  C  CR5   0  -0.232   2.9124  -0.2064   0.5092
 JBS  C14  C  CR15  0   0.063   3.8818  -1.1883   0.4402
 JBS  C9   C  CR6   0   0.322   1.4747  -0.3854   0.5936
 JBS  N2   N  N     0  -0.470   0.9940  -1.6009   0.5277
 JBS  C10  C  CR66  0   0.237  -0.3517  -1.7279   0.5454
 JBS  C11  C  CR16  0  -0.307  -0.9317  -3.0068   0.4048
 JBS  C12  C  CR16  0  -0.310  -2.2899  -3.1444   0.3268
 JBS  C5   C  CR6   0   0.066  -3.1522  -2.0223   0.3853
 JBS  C2   C  CR5   0  -0.177  -4.5983  -2.1945   0.2601
 JBS  C1   C  CR5   0   0.421  -5.3856  -3.1531   0.8220
 JBS  C    C  CH3   0  -0.770  -5.1084  -4.2833   1.7370
 JBS  O    O  O     0  -0.343  -6.6469  -2.9653   0.4338
 JBS  N    N  N     0  -0.178  -6.7261  -1.8831  -0.3938
 JBS  C3   C  CR5   0   0.250  -5.5194  -1.4110  -0.4996
 JBS  C4   C  CH3   0  -0.759  -5.2427  -0.2115  -1.3347
 JBS  C6   C  CR16  0  -0.393  -2.5950  -0.7725   0.5401
 JBS  C8   C  CR6   0   0.510  -0.5486   0.6525   0.8096
 JBS  N1   N  N     0  -0.448   0.7508   0.7455   0.7546
 JBS  N5   N  NT    0  -0.529  -1.3031   1.7993   0.9883
 JBS  C20  C  CH2   0  -0.356  -2.0272   1.8773   2.2622
 JBS  C21  C  CH2   0  -0.188  -3.0275   3.0090   2.2191
 JBS  C22  C  CH2   0  -0.166  -1.7249   4.1692   0.7034
 JBS  C23  C  CH1   0  -0.155  -0.6615   3.0660   0.6443
 JBS  C24  C  CR6   0   0.126  -0.0892   3.0540  -0.7496
 JBS  C25  C  CR16  0  -0.290  -0.8128   2.5282  -1.8168
 JBS  C26  C  CR16  0  -0.241  -0.3004   2.5749  -3.1060
 JBS  C27  C  CR16  0  -0.271   0.9378   3.1570  -3.3451
 JBS  C28  C  CR16  0  -0.239   1.6598   3.6920  -2.2866
 JBS  C29  C  CR16  0  -0.305   1.1470   3.6383  -0.9982
 JBS  H1   H  HCR5  0   0.259   3.2638   2.0054   0.5230
 JBS  H2   H  HOH1  0   0.447   7.2805  -0.2341  -2.6456
 JBS  H3   H  HCH3  0   0.243   4.9246  -1.7313  -2.1165
 JBS  H4   H  HCH3  0   0.242   6.2875  -2.4809  -2.9433
 JBS  H5   H  HCH3  0   0.230   5.6584  -3.2003  -1.4669
 JBS  H6   H  HCH3  0   0.229   8.1121  -3.1010  -0.6148
 JBS  H7   H  HCH3  0   0.238   8.6266  -2.2563  -2.0690
 JBS  H8   H  HCH3  0   0.237   8.9209  -1.5358  -0.4831
 JBS  H9   H  HCH2  0   0.270   6.3221  -2.1358   0.8007
 JBS  H10  H  HCH2  0   0.276   7.0724  -0.5453   0.8133
 JBS  H11  H  HCR5  0   0.296   3.8010  -2.2631   0.4399
 JBS  H12  H  HCR6  0   0.266  -0.2812  -3.8681   0.3280
 JBS  H13  H  HCR6  0   0.268  -2.7114  -4.1304   0.1773
 JBS  H14  H  HCH3  0   0.278  -5.8794  -4.3664   2.5026
 JBS  H15  H  HCH3  0   0.275  -5.0715  -5.2307   1.1963
 JBS  H16  H  HCH3  0   0.267  -4.1498  -4.1435   2.2320
 JBS  H17  H  HCH3  0   0.260  -5.1514   0.6824  -0.7163
 JBS  H18  H  HCH3  0   0.259  -4.3116  -0.3252  -1.8890
 JBS  H19  H  HCH3  0   0.271  -6.0501  -0.0409  -2.0442
 JBS  H20  H  HCR6  0   0.261  -3.2329   0.1003   0.5747
 JBS  H21  H  HCH2  0   0.275  -2.5447   0.9413   2.4652
 JBS  H22  H  HCH2  0   0.249  -1.3200   2.0412   3.0864
 JBS  H23  H  HCH2  0   0.248  -3.5200   3.1040   3.1873
 JBS  H24  H  HCH2  0   0.209  -3.7961   2.7958   1.4623
 JBS  H25  H  HCH2  0   0.209  -2.4490   4.0038  -0.1075
 JBS  H26  H  HCH2  0   0.253  -1.2451   5.1344   0.5352
 JBS  H27  H  HCH1  0   0.252   0.1367   3.3055   1.3603
 JBS  H28  H  HCR6  0   0.244  -1.7799   2.0724  -1.6410
 JBS  H29  H  HCR6  0   0.253  -0.8710   2.1581  -3.9262
 JBS  H30  H  HCR6  0   0.253   1.3367   3.1946  -4.3506
 JBS  H31  H  HCR6  0   0.253   2.6259   4.1470  -2.4634
 JBS  H32  H  HCR6  0   0.244   1.7174   4.0508  -0.1742
 JBS  C15  C  CH2   0  -0.283   6.3659  -1.1804   0.2783

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
 JBS  C22  O2   single    1.404  0.020  1.404
 JBS  C22  C23  single    1.533  0.020  1.533
 JBS  O2   C21  single    1.409  0.020  1.409
 JBS  C26  C25  aromatic  1.388  0.020  1.388
 JBS  C26  C27  aromatic  1.389  0.020  1.389
 JBS  C25  C24  aromatic  1.392  0.020  1.392
 JBS  C27  C28  aromatic  1.389  0.020  1.389
 JBS  C24  C23  single    1.507  0.020  1.507
 JBS  C24  C29  aromatic  1.390  0.020  1.390
 JBS  C23  N5   single    1.461  0.020  1.461
 JBS  C28  C29  aromatic  1.388  0.020  1.388
 JBS  O1   C16  single    1.415  0.020  1.415
 JBS  C21  C20  single    1.511  0.020  1.511
 JBS  C17  C16  single    1.526  0.020  1.526
 JBS  C16  C15  single    1.532  0.020  1.532
 JBS  C16  C18  single    1.528  0.020  1.528
 JBS  N5   C20  single    1.467  0.020  1.467
 JBS  N5   C8   single    1.384  0.020  1.384
 JBS  C15  N3   single    1.445  0.020  1.445
 JBS  C14  N3   aromatic  1.339  0.020  1.339
 JBS  C14  C13  aromatic  1.381  0.020  1.381
 JBS  C8   N1   aromatic  1.304  0.020  1.304
 JBS  C8   C7   aromatic  1.431  0.020  1.431
 JBS  N1   C9   aromatic  1.352  0.020  1.352
 JBS  N3   N4   aromatic  1.336  0.020  1.336
 JBS  C13  C9   single    1.451  0.020  1.451
 JBS  C13  C19  aromatic  1.410  0.020  1.410
 JBS  C9   N2   aromatic  1.309  0.020  1.309
 JBS  C7   C6   aromatic  1.404  0.020  1.404
 JBS  C7   C10  aromatic  1.410  0.020  1.410
 JBS  C4   C3   single    1.488  0.020  1.488
 JBS  C6   C5   aromatic  1.377  0.020  1.377
 JBS  N4   C19  aromatic  1.316  0.020  1.316
 JBS  C3   N    aromatic  1.300  0.020  1.300
 JBS  C3   C2   aromatic  1.428  0.020  1.428
 JBS  N    O    aromatic  1.365  0.020  1.365
 JBS  N2   C10  aromatic  1.352  0.020  1.352
 JBS  C10  C11  aromatic  1.411  0.020  1.411
 JBS  C5   C2   single    1.462  0.020  1.462
 JBS  C5   C12  aromatic  1.416  0.020  1.416
 JBS  C2   C1   aromatic  1.362  0.020  1.362
 JBS  O    C1   aromatic  1.333  0.020  1.333
 JBS  C1   C    single    1.480  0.020  1.480
 JBS  C11  C12  aromatic  1.367  0.020  1.367
 JBS  C19  H1   single    0.930  0.020  1.080
 JBS  O1   H2   single    0.850  0.020  0.980
 JBS  C17  H3   single    0.970  0.020  1.090
 JBS  C17  H4   single    0.970  0.020  1.090
 JBS  C17  H5   single    0.970  0.020  1.090
 JBS  C18  H6   single    0.970  0.020  1.090
 JBS  C18  H7   single    0.970  0.020  1.090
 JBS  C18  H8   single    0.970  0.020  1.090
 JBS  C15  H9   single    0.970  0.020  1.090
 JBS  C15  H10  single    0.970  0.020  1.090
 JBS  C14  H11  single    0.930  0.020  1.080
 JBS  C11  H12  single    0.930  0.020  1.080
 JBS  C12  H13  single    0.930  0.020  1.080
 JBS  C    H14  single    0.970  0.020  1.090
 JBS  C    H15  single    0.970  0.020  1.090
 JBS  C    H16  single    0.970  0.020  1.090
 JBS  C4   H17  single    0.970  0.020  1.090
 JBS  C4   H18  single    0.970  0.020  1.090
 JBS  C4   H19  single    0.970  0.020  1.090
 JBS  C6   H20  single    0.930  0.020  1.080
 JBS  C20  H21  single    0.970  0.020  1.090
 JBS  C20  H22  single    0.970  0.020  1.090
 JBS  C21  H23  single    0.970  0.020  1.090
 JBS  C21  H24  single    0.970  0.020  1.090
 JBS  C22  H25  single    0.970  0.020  1.090
 JBS  C22  H26  single    0.970  0.020  1.090
 JBS  C23  H27  single    0.970  0.020  1.090
 JBS  C25  H28  single    0.930  0.020  1.080
 JBS  C26  H29  single    0.930  0.020  1.080
 JBS  C27  H30  single    0.930  0.020  1.080
 JBS  C28  H31  single    0.930  0.020  1.080
 JBS  C29  H32  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
 JBS  C22  O2   C21  110.46  3.000
 JBS  C8   C7   C6   124.38  3.000
 JBS  C6   C7   C10  120.08  3.000
 JBS  C8   C7   C10  115.49  3.000
 JBS  C15  C16  C18  107.39  3.000
 JBS  C18  C16  C17  110.09  3.000
 JBS  C15  C16  C17  111.70  3.000
 JBS  C18  C16  O1   110.74  3.000
 JBS  C15  C16  O1   106.21  3.000
 JBS  C17  C16  O1   110.61  3.000
 JBS  H1   C19  C13  127.81  3.000
 JBS  H1   C19  N4   120.88  3.000
 JBS  C13  C19  N4   111.31  3.000
 JBS  H2   O1   C16  108.10  3.000
 JBS  H5   C17  H4   107.35  3.000
 JBS  H5   C17  H3   108.12  3.000
 JBS  H4   C17  H3   107.63  3.000
 JBS  H5   C17  C16  111.60  3.000
 JBS  H4   C17  C16  110.16  3.000
 JBS  H3   C17  C16  111.79  3.000
 JBS  H8   C18  H7   108.01  3.000
 JBS  H8   C18  H6   108.11  3.000
 JBS  H7   C18  H6   107.34  3.000
 JBS  H8   C18  C16  111.30  3.000
 JBS  H7   C18  C16  110.48  3.000
 JBS  H6   C18  C16  111.44  3.000
 JBS  C14  N3   N4   112.45  3.000
 JBS  N4   N3   C15  120.77  3.000
 JBS  C14  N3   C15  126.77  3.000
 JBS  N3   N4   C19  105.48  3.000
 JBS  C9   C13  C14  127.62  3.000
 JBS  C9   C13  C19  128.44  3.000
 JBS  C14  C13  C19  103.94  3.000
 JBS  H11  C14  C13  131.01  3.000
 JBS  H11  C14  N3   122.17  3.000
 JBS  C13  C14  N3   106.82  3.000
 JBS  N1   C9   N2   125.88  3.000
 JBS  N2   C9   C13  118.39  3.000
 JBS  N1   C9   C13  115.72  3.000
 JBS  C10  N2   C9   116.89  3.000
 JBS  C11  C10  N2   119.53  3.000
 JBS  C11  C10  C7   118.51  3.000
 JBS  N2   C10  C7   121.91  3.000
 JBS  H12  C11  C12  120.86  3.000
 JBS  H12  C11  C10  118.78  3.000
 JBS  C12  C11  C10  120.34  3.000
 JBS  H13  C12  C5   119.35  3.000
 JBS  H13  C12  C11  119.09  3.000
 JBS  C5   C12  C11  121.51  3.000
 JBS  C6   C5   C2   121.12  3.000
 JBS  C2   C5   C12  120.36  3.000
 JBS  C6   C5   C12  118.51  3.000
 JBS  C3   C2   C1   103.46  3.000
 JBS  C1   C2   C5   128.28  3.000
 JBS  C3   C2   C5   128.25  3.000
 JBS  O    C1   C    117.69  3.000
 JBS  C    C1   C2   133.17  3.000
 JBS  O    C1   C2   109.13  3.000
 JBS  H16  C    H15  107.89  3.000
 JBS  H16  C    H14  108.27  3.000
 JBS  H15  C    H14  107.80  3.000
 JBS  H16  C    C1   110.38  3.000
 JBS  H15  C    C1   111.28  3.000
 JBS  H14  C    C1   111.10  3.000
 JBS  N    O    C1   110.07  3.000
 JBS  C3   N    O    106.46  3.000
 JBS  C4   C3   N    120.74  3.000
 JBS  N    C3   C2   110.87  3.000
 JBS  C4   C3   C2   128.39  3.000
 JBS  H19  C4   H18  108.59  3.000
 JBS  H19  C4   H17  107.65  3.000
 JBS  H18  C4   H17  107.60  3.000
 JBS  H19  C4   C3   110.76  3.000
 JBS  H18  C4   C3   111.13  3.000
 JBS  H17  C4   C3   110.98  3.000
 JBS  H20  C6   C5   119.83  3.000
 JBS  H20  C6   C7   119.20  3.000
 JBS  C5   C6   C7   120.97  3.000
 JBS  N5   C8   N1   119.31  3.000
 JBS  N1   C8   C7   120.99  3.000
 JBS  N5   C8   C7   119.68  3.000
 JBS  C8   N1   C9   118.61  3.000
 JBS  C23  N5   C20  112.03  3.000
 JBS  C20  N5   C8   115.15  3.000
 JBS  C23  N5   C8   116.65  3.000
 JBS  H22  C20  H21  107.13  3.000
 JBS  H22  C20  C21  109.62  3.000
 JBS  H21  C20  C21  109.55  3.000
 JBS  H22  C20  N5   109.98  3.000
 JBS  H21  C20  N5   110.53  3.000
 JBS  C21  C20  N5   109.98  3.000
 JBS  H24  C21  H23  108.19  3.000
 JBS  H24  C21  C20  109.71  3.000
 JBS  H23  C21  C20  109.82  3.000
 JBS  H24  C21  O2   110.64  3.000
 JBS  H23  C21  O2   107.78  3.000
 JBS  C20  C21  O2   110.64  3.000
 JBS  H26  C22  H25  108.00  3.000
 JBS  H26  C22  C23  109.00  3.000
 JBS  H25  C22  C23  108.67  3.000
 JBS  H26  C22  O2   107.65  3.000
 JBS  H25  C22  O2   110.39  3.000
 JBS  C23  C22  O2   113.00  3.000
 JBS  H27  C23  C24  109.19  3.000
 JBS  H27  C23  C22  108.78  3.000
 JBS  C24  C23  C22  107.74  3.000
 JBS  H27  C23  N5   110.77  3.000
 JBS  C24  C23  N5   112.19  3.000
 JBS  C22  C23  N5   108.07  3.000
 JBS  C29  C24  C25  118.94  3.000
 JBS  C29  C24  C23  119.99  3.000
 JBS  C25  C24  C23  120.98  3.000
 JBS  H28  C25  C26  119.63  3.000
 JBS  H28  C25  C24  119.89  3.000
 JBS  C26  C25  C24  120.48  3.000
 JBS  H29  C26  C27  120.05  3.000
 JBS  H29  C26  C25  119.74  3.000
 JBS  C27  C26  C25  120.21  3.000
 JBS  H30  C27  C28  120.22  3.000
 JBS  H30  C27  C26  120.20  3.000
 JBS  C28  C27  C26  119.58  3.000
 JBS  H31  C28  C29  119.85  3.000
 JBS  H31  C28  C27  120.10  3.000
 JBS  C29  C28  C27  120.05  3.000
 JBS  H32  C29  C28  119.78  3.000
 JBS  H32  C29  C24  119.48  3.000
 JBS  C28  C29  C24  120.73  3.000
 JBS  H10  C15  H9   107.54  3.000
 JBS  H10  C15  N3   107.47  3.000
 JBS  H9   C15  N3   107.77  3.000
 JBS  H10  C15  C16  109.80  3.000
 JBS  H9   C15  C16  109.39  3.000
 JBS  N3   C15  C16  114.62  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
 JBS  CONST_01  C9   N1   C8   C7      0.00   0.0  0
 JBS  CONST_02  C2   C5   C6   C7    180.00   0.0  0
 JBS  CONST_03  C12  C5   C6   C7      0.00   0.0  0
 JBS  CONST_04  C9   N2   C10  C7      0.00   0.0  0
 JBS  CONST_05  C12  C11  C10  C7      0.00   0.0  0
 JBS  CONST_06  N3   C14  C13  C19     0.00   0.0  0
 JBS  CONST_07  N1   C9   C13  C19     0.00   0.0  0
 JBS  CONST_08  N2   C9   C13  C19   180.00   0.0  0
 JBS  CONST_09  C14  N3   N4   C19     0.00   0.0  0
 JBS  CONST_10  C9   C13  C14  N3    180.00   0.0  0
 JBS  CONST_11  C13  C19  N4   N3      0.00   0.0  0
 JBS  CONST_12  C13  C14  N3   N4      0.00   0.0  0
 JBS  CONST_13  C14  C13  C19  N4      0.00   0.0  0
 JBS  CONST_14  C9   C13  C19  N4    180.00   0.0  0
 JBS  CONST_15  C8   N1   C9   C13   180.00   0.0  0
 JBS  CONST_16  C10  N2   C9   C13   180.00   0.0  0
 JBS  CONST_17  N1   C9   C13  C14   180.00   0.0  0
 JBS  CONST_18  N2   C9   C13  C14     0.00   0.0  0
 JBS  CONST_19  C11  C10  N2   C9    180.00   0.0  0
 JBS  CONST_20  C8   N1   C9   N2      0.00   0.0  0
 JBS  CONST_21  C8   C7   C10  N2      0.00   0.0  0
 JBS  CONST_22  C6   C7   C10  N2    180.00   0.0  0
 JBS  CONST_23  C12  C11  C10  N2    180.00   0.0  0
 JBS  CONST_24  N1   C8   C7   C10     0.00   0.0  0
 JBS  CONST_25  C5   C6   C7   C10     0.00   0.0  0
 JBS  CONST_26  N1   C9   N2   C10     0.00   0.0  0
 JBS  CONST_27  C5   C12  C11  C10     0.00   0.0  0
 JBS  CONST_28  C8   C7   C10  C11   180.00   0.0  0
 JBS  CONST_29  C6   C7   C10  C11     0.00   0.0  0
 JBS  CONST_30  C6   C5   C12  C11     0.00   0.0  0
 JBS  CONST_31  C2   C5   C12  C11   180.00   0.0  0
 JBS  CONST_34  C8   C7   C6   C5    180.00   0.0  0
 JBS  CONST_35  N    C3   C2   C5    180.00   0.0  0
 JBS  CONST_36  O    C1   C2   C5    180.00   0.0  0
 JBS  CONST_37  O    N    C3   C2      0.00   0.0  0
 JBS  CONST_38  N    O    C1   C2      0.00   0.0  0
 JBS  CONST_39  N    C3   C2   C1      0.00   0.0  0
 JBS  CONST_41  C3   N    O    C1      0.00   0.0  0
 JBS  CONST_42  C3   C2   C1   O       0.00   0.0  0
 JBS  CONST_44  N1   C8   C7   C6    180.00   0.0  0
 JBS  CONST_45  C27  C26  C25  C24     0.00   0.0  0
 JBS  CONST_46  C27  C28  C29  C24     0.00   0.0  0
 JBS  CONST_47  C28  C27  C26  C25     0.00   0.0  0
 JBS  CONST_48  C28  C29  C24  C25     0.00   0.0  0
 JBS  CONST_49  C29  C24  C25  C26     0.00   0.0  0
 JBS  CONST_50  C29  C28  C27  C26     0.00   0.0  0
 JBS  CONST_51  N5   C8   N1   C9    180.00   0.0  0
 JBS  CONST_52  N5   C8   C7   C10   180.00   0.0  0
 JBS  CONST_53  N5   C8   C7   C6      0.00   0.0  0
 JBS  CONST_54  C26  C25  C24  C23   180.00   0.0  0
 JBS  CONST_55  C28  C29  C24  C23   180.00   0.0  0
 JBS  CONST_56  C15  N3   N4   C19   180.00   0.0  0
 JBS  CONST_57  C13  C14  N3   C15   180.00   0.0  0
 JBS  CONST_58  C4   C3   C2   C5      0.00   0.0  0
 JBS  CONST_59  C    C1   C2   C5      0.00   0.0  0
 JBS  CONST_60  C4   C3   C2   C1    180.00   0.0  0
 JBS  CONST_61  C3   C2   C1   C     180.00   0.0  0
 JBS  CONST_62  N    O    C1   C     180.00   0.0  0
 JBS  CONST_63  C4   C3   N    O     180.00   0.0  0
 JBS  CONST_64  H12  C11  C10  C7    180.00   0.0  0
 JBS  CONST_65  H11  C14  C13  C19   180.00   0.0  0
 JBS  CONST_66  H1   C19  N4   N3    180.00   0.0  0
 JBS  CONST_67  H20  C6   C7   C10   180.00   0.0  0
 JBS  CONST_68  H13  C12  C11  C10   180.00   0.0  0
 JBS  CONST_69  H28  C25  C24  C23     0.00   0.0  0
 JBS  CONST_70  H32  C29  C24  C23     0.00   0.0  0
 JBS  CONST_71  H29  C26  C25  C24   180.00   0.0  0
 JBS  CONST_72  H31  C28  C29  C24   180.00   0.0  0
 JBS  CONST_73  H30  C27  C26  C25   180.00   0.0  0
 JBS  Var_01    N5   C20  C21  O2    -57.65  30.0  1
 JBS  Var_02    C23  N5   C8   C7   -157.52  30.0  2
 JBS  Var_03    C21  C20  N5   C8   -168.08  30.0  1
 JBS  Var_04    C23  C22  O2   C21   -59.65  30.0  1
 JBS  Var_05    C14  N3   C15  C16    90.43  30.0  2
 JBS  Var_06    H17  C4   C3   C2    -79.90  30.0  2
 JBS  Var_07    H14  C    C1   C2    138.08  30.0  2
 JBS  Var_08    N3   C15  C16  O1     63.78  30.0  3
 JBS  Var_09    H3   C17  C16  O1    -52.04  30.0  3
 JBS  Var_10    H6   C18  C16  O1    179.18  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
 JBS  chir_01  C23  C22  C24  N5  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
 JBS  plan-1  C19  0.020
 JBS  plan-1  N3   0.020
 JBS  plan-1  N4   0.020
 JBS  plan-1  C13  0.020
 JBS  plan-1  C14  0.020
 JBS  plan-1  C9   0.020
 JBS  plan-1  H1   0.020
 JBS  plan-1  H11  0.020
 JBS  plan-1  C15  0.020
 JBS  plan-2  C5   0.020
 JBS  plan-2  C2   0.020
 JBS  plan-2  C1   0.020
 JBS  plan-2  C    0.020
 JBS  plan-2  O    0.020
 JBS  plan-2  N    0.020
 JBS  plan-2  C3   0.020
 JBS  plan-2  C4   0.020
 JBS  plan-3  C23  0.020
 JBS  plan-3  C24  0.020
 JBS  plan-3  C25  0.020
 JBS  plan-3  C26  0.020
 JBS  plan-3  C27  0.020
 JBS  plan-3  C28  0.020
 JBS  plan-3  C29  0.020
 JBS  plan-3  H28  0.020
 JBS  plan-3  H29  0.020
 JBS  plan-3  H30  0.020
 JBS  plan-3  H31  0.020
 JBS  plan-3  H32  0.020
 JBS  plan-4  C7   0.020
 JBS  plan-4  C13  0.020
 JBS  plan-4  C9   0.020
 JBS  plan-4  N2   0.020
 JBS  plan-4  C10  0.020
 JBS  plan-4  C11  0.020
 JBS  plan-4  C12  0.020
 JBS  plan-4  C5   0.020
 JBS  plan-4  C2   0.020
 JBS  plan-4  C6   0.020
 JBS  plan-4  C8   0.020
 JBS  plan-4  N1   0.020
 JBS  plan-4  N5   0.020
 JBS  plan-4  H12  0.020
 JBS  plan-4  H13  0.020
 JBS  plan-4  H20  0.020

