# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:07:28 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 2-[(1~{S})-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
#
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
 J9O  J9O  "2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one"
  ligand  70  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J9O
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
 J9O  C10  C   CH1   0  -0.216  147.4454  149.0599  118.1132
 J9O  C13  C   CH2   0  -0.319  147.9410  145.4894  119.2035
 J9O  C15  C   CR6   0   0.524  146.1654  149.3816  118.8628
 J9O  C17  C   C     0   0.524  150.0129  144.2962  118.7416
 J9O  C20  C   CH2   0  -0.341  151.5293  144.3430  118.5991
 J9O  C21  C   CR66  0   0.251  143.8783  149.4754  118.9663
 J9O  C22  C   CR66  0  -0.089  143.8910  149.9397  120.2855
 J9O  C24  C   CR16  0  -0.312  142.6489  149.2766  118.3244
 J9O  C26  C   CR16  0  -0.278  142.6926  150.2069  120.9544
 J9O  C28  C   CR16  0  -0.257  141.4906  150.0086  120.3115
 J9O  C11  C   CH2   0  -0.285  147.4089  146.6251  118.3466
 J9O  C12  C   CH2   0  -0.274  149.4779  147.8127  118.6039
 J9O  C14  C   CH2   0  -0.321  150.0187  146.6868  119.4691
 J9O  C16  C   CH3   0  -0.671  147.2345  148.9989  116.6034
 J9O  C18  C   CR6   0   0.560  145.1710  150.1425  120.9472
 J9O  C19  C   CR6   0   0.174  147.5526  150.0154  120.7830
 J9O  C23  C   CR6   0   0.424  148.0042  149.0572  121.6971
 J9O  C25  C   CR16  0  -0.246  148.2999  151.1457  120.5111
 J9O  C27  C   CR16  0  -0.237  141.4733  149.5399  118.9928
 J9O  C29  C   CR16  0  -0.388  149.2391  149.2549  122.3095
 J9O  C30  C   CR16  0  -0.291  149.5343  151.3352  121.1175
 J9O  C31  C   CR16  0  -0.237  149.9937  150.3836  122.0129
 J9O  C32  C   CR6   0   0.399  153.1363  145.4572  117.2519
 J9O  C33  C   CH2   0  -0.221  147.5039  147.0517  122.9089
 J9O  C34  C   CR16  0  -0.344  153.3843  146.3960  116.2501
 J9O  C35  C   CR16  0  -0.373  154.2051  144.8333  117.8874
 J9O  C36  C   CH3   0  -0.685  147.1833  147.5464  124.3041
 J9O  C37  C   CR16  0  -0.198  154.6810  146.7091  115.8893
 J9O  C38  C   CR16  0  -0.197  155.5085  145.1512  117.5250
 J9O  C39  C   CR6   0  -0.061  155.7418  146.0843  116.5324
 J9O  N06  N   NT    0  -0.418  148.0362  147.8776  118.7191
 J9O  N07  N   NT    0  -0.445  149.3887  145.4296  119.1096
 J9O  N08  N   NR6   0  -0.647  146.2801  149.8338  120.1624
 J9O  N09  N   N     0  -0.466  145.0373  149.2098  118.2793
 J9O  O02  O   O     0  -0.483  149.4240  143.2469  118.5262
 J9O  O03  O   O2    0  -0.473  151.8380  145.2179  117.5326
 J9O  O04  O   O     0  -0.442  145.3041  150.5555  122.0821
 J9O  O05  O   O2    0  -0.469  147.1958  148.0112  121.9037
 J9O  CL1  CL  CL    0  -0.136  157.3709  146.4807  116.0863
 J9O  H1   H   HCH1  0   0.283  148.1456  149.8777  118.2984
 J9O  H2   H   HCH2  0   0.255  147.6566  145.6461  120.2484
 J9O  H3   H   HCH2  0   0.268  147.5119  144.5462  118.8775
 J9O  H4   H   HCH2  0   0.259  152.0023  144.6674  119.5338
 J9O  H5   H   HCH2  0   0.274  151.8709  143.3268  118.3860
 J9O  H6   H   HCR6  0   0.264  142.6440  148.9159  117.3041
 J9O  H7   H   HCR6  0   0.265  142.7164  150.5682  121.9737
 J9O  H8   H   HCR6  0   0.264  140.5604  150.2137  120.8242
 J9O  H9   H   HCH2  0   0.213  147.5729  146.3692  117.2886
 J9O  H10  H   HCH2  0   0.251  146.3297  146.6948  118.4974
 J9O  H11  H   HCH2  0   0.247  149.9073  148.7540  118.9541
 J9O  H12  H   HCH2  0   0.210  149.8182  147.6603  117.5667
 J9O  H13  H   HCH2  0   0.276  151.0986  146.6398  119.3746
 J9O  H14  H   HCH2  0   0.255  149.7947  146.9003  120.5185
 J9O  H15  H   HCH3  0   0.240  146.9129  149.9676  116.2225
 J9O  H16  H   HCH3  0   0.239  148.1785  148.7500  116.1171
 J9O  H17  H   HCH3  0   0.233  146.4923  148.2612  116.3065
 J9O  H18  H   HCR6  0   0.271  147.9114  151.8784  119.8141
 J9O  H19  H   HCR6  0   0.267  140.5263  149.3841  118.4925
 J9O  H20  H   HCR6  0   0.282  149.6304  148.5404  123.0205
 J9O  H21  H   HCR6  0   0.257  150.1196  152.2171  120.8971
 J9O  H22  H   HCR6  0   0.261  150.9511  150.5146  122.5002
 J9O  H23  H   HCH2  0   0.230  148.5448  146.7246  122.8287
 J9O  H24  H   HCH2  0   0.255  146.8835  146.1897  122.6653
 J9O  H25  H   HCR6  0   0.276  152.5532  146.8821  115.7551
 J9O  H26  H   HCR6  0   0.293  154.0555  144.0964  118.6647
 J9O  H27  H   HCH3  0   0.241  147.3626  146.7444  125.0206
 J9O  H28  H   HCH3  0   0.237  147.7977  148.3964  124.5998
 J9O  H29  H   HCH3  0   0.238  146.1358  147.8376  124.3824
 J9O  H30  H   HCR6  0   0.280  154.8611  147.4395  115.1120
 J9O  H31  H   HCR6  0   0.282  156.3334  144.6619  118.0251

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
 J9O  C10  N06  single    1.454  0.020  1.454
 J9O  C13  C11  single    1.519  0.020  1.519
 J9O  C13  N07  single    1.452  0.020  1.452
 J9O  C15  N08  single    1.381  0.020  1.381
 J9O  C15  N09  double    1.282  0.020  1.282
 J9O  C17  C20  single    1.524  0.020  1.524
 J9O  C17  N07  single    1.345  0.020  1.345
 J9O  C17  O02  double    1.222  0.020  1.222
 J9O  C20  O03  single    1.414  0.020  1.414
 J9O  C21  C22  aromatic  1.399  0.020  1.399
 J9O  C21  C24  aromatic  1.401  0.020  1.401
 J9O  C21  N09  single    1.373  0.020  1.373
 J9O  C22  C26  aromatic  1.398  0.020  1.398
 J9O  C22  C18  single    1.455  0.020  1.455
 J9O  C24  C27  aromatic  1.378  0.020  1.378
 J9O  C26  C28  aromatic  1.377  0.020  1.377
 J9O  C28  C27  aromatic  1.400  0.020  1.400
 J9O  C11  N06  single    1.449  0.020  1.449
 J9O  C12  C14  single    1.520  0.020  1.520
 J9O  C12  N06  single    1.448  0.020  1.448
 J9O  C14  N07  single    1.451  0.020  1.451
 J9O  C18  N08  single    1.393  0.020  1.393
 J9O  C18  O04  double    1.215  0.020  1.215
 J9O  C19  C23  aromatic  1.399  0.020  1.399
 J9O  C19  C25  aromatic  1.382  0.020  1.382
 J9O  C19  N08  single    1.427  0.020  1.427
 J9O  C23  C29  aromatic  1.393  0.020  1.393
 J9O  C23  O05  single    1.338  0.020  1.338
 J9O  C25  C30  aromatic  1.388  0.020  1.388
 J9O  C29  C31  aromatic  1.390  0.020  1.390
 J9O  C30  C31  aromatic  1.385  0.020  1.385
 J9O  C32  C34  aromatic  1.395  0.020  1.395
 J9O  C32  C35  aromatic  1.391  0.020  1.391
 J9O  C32  O03  single    1.350  0.020  1.350
 J9O  C33  C36  single    1.515  0.020  1.515
 J9O  C33  O05  single    1.423  0.020  1.423
 J9O  C34  C37  aromatic  1.382  0.020  1.382
 J9O  C35  C38  aromatic  1.390  0.020  1.390
 J9O  C37  C39  aromatic  1.389  0.020  1.389
 J9O  C38  C39  aromatic  1.382  0.020  1.382
 J9O  C39  CL1  single    1.735  0.020  1.735
 J9O  C15  C10  single    1.518  0.020  1.518
 J9O  C10  C16  single    1.526  0.020  1.526
 J9O  C10  H1   single    0.970  0.020  1.090
 J9O  C13  H2   single    0.970  0.020  1.090
 J9O  C13  H3   single    0.970  0.020  1.090
 J9O  C20  H4   single    0.970  0.020  1.090
 J9O  C20  H5   single    0.970  0.020  1.090
 J9O  C24  H6   single    0.930  0.020  1.080
 J9O  C26  H7   single    0.930  0.020  1.080
 J9O  C28  H8   single    0.930  0.020  1.080
 J9O  C11  H9   single    0.970  0.020  1.090
 J9O  C11  H10  single    0.970  0.020  1.090
 J9O  C12  H11  single    0.970  0.020  1.090
 J9O  C12  H12  single    0.970  0.020  1.090
 J9O  C14  H13  single    0.970  0.020  1.090
 J9O  C14  H14  single    0.970  0.020  1.090
 J9O  C16  H15  single    0.970  0.020  1.090
 J9O  C16  H16  single    0.970  0.020  1.090
 J9O  C16  H17  single    0.970  0.020  1.090
 J9O  C25  H18  single    0.930  0.020  1.080
 J9O  C27  H19  single    0.930  0.020  1.080
 J9O  C29  H20  single    0.930  0.020  1.080
 J9O  C30  H21  single    0.930  0.020  1.080
 J9O  C31  H22  single    0.930  0.020  1.080
 J9O  C33  H23  single    0.970  0.020  1.090
 J9O  C33  H24  single    0.970  0.020  1.090
 J9O  C34  H25  single    0.930  0.020  1.080
 J9O  C35  H26  single    0.930  0.020  1.080
 J9O  C36  H27  single    0.970  0.020  1.090
 J9O  C36  H28  single    0.970  0.020  1.090
 J9O  C36  H29  single    0.970  0.020  1.090
 J9O  C37  H30  single    0.930  0.020  1.080
 J9O  C38  H31  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
 J9O  H1   C10  N06  106.12  3.000
 J9O  H1   C10  C16  106.64  3.000
 J9O  N06  C10  C16  115.85  3.000
 J9O  H1   C10  C15  107.34  3.000
 J9O  C16  C10  C15  112.37  3.000
 J9O  N06  C10  C15  108.01  3.000
 J9O  H3   C13  H2   107.95  3.000
 J9O  H3   C13  N07  109.80  3.000
 J9O  H2   C13  N07  109.08  3.000
 J9O  H3   C13  C11  109.97  3.000
 J9O  H2   C13  C11  109.91  3.000
 J9O  N07  C13  C11  110.10  3.000
 J9O  N09  C15  N08  123.06  3.000
 J9O  N09  C15  C10  119.28  3.000
 J9O  N08  C15  C10  117.66  3.000
 J9O  O02  C17  N07  123.22  3.000
 J9O  O02  C17  C20  119.30  3.000
 J9O  N07  C17  C20  117.48  3.000
 J9O  H5   C20  H4   107.84  3.000
 J9O  H5   C20  O03  111.10  3.000
 J9O  H4   C20  O03  111.46  3.000
 J9O  H5   C20  C17  107.49  3.000
 J9O  H4   C20  C17  111.02  3.000
 J9O  O03  C20  C17  107.87  3.000
 J9O  N09  C21  C24  118.94  3.000
 J9O  N09  C21  C22  121.90  3.000
 J9O  C24  C21  C22  119.15  3.000
 J9O  C18  C22  C26  120.65  3.000
 J9O  C18  C22  C21  118.89  3.000
 J9O  C26  C22  C21  120.46  3.000
 J9O  H6   C24  C27  121.15  3.000
 J9O  H6   C24  C21  118.89  3.000
 J9O  C27  C24  C21  119.96  3.000
 J9O  H7   C26  C28  120.46  3.000
 J9O  H7   C26  C22  119.72  3.000
 J9O  C28  C26  C22  119.81  3.000
 J9O  H8   C28  C27  119.96  3.000
 J9O  H8   C28  C26  120.13  3.000
 J9O  C27  C28  C26  119.91  3.000
 J9O  H10  C11  H9   107.14  3.000
 J9O  H10  C11  N06  109.70  3.000
 J9O  H9   C11  N06  112.54  3.000
 J9O  H10  C11  C13  108.43  3.000
 J9O  H9   C11  C13  108.43  3.000
 J9O  N06  C11  C13  110.46  3.000
 J9O  H12  C12  H11  107.43  3.000
 J9O  H12  C12  N06  112.87  3.000
 J9O  H11  C12  N06  109.11  3.000
 J9O  H12  C12  C14  108.87  3.000
 J9O  H11  C12  C14  108.42  3.000
 J9O  N06  C12  C14  110.02  3.000
 J9O  H14  C14  H13  107.20  3.000
 J9O  H14  C14  N07  108.53  3.000
 J9O  H13  C14  N07  111.90  3.000
 J9O  H14  C14  C12  109.19  3.000
 J9O  H13  C14  C12  109.67  3.000
 J9O  N07  C14  C12  110.26  3.000
 J9O  H17  C16  H16  108.31  3.000
 J9O  H17  C16  H15  107.83  3.000
 J9O  H16  C16  H15  107.61  3.000
 J9O  H17  C16  C10  113.05  3.000
 J9O  H16  C16  C10  109.31  3.000
 J9O  H15  C16  C10  110.56  3.000
 J9O  O04  C18  N08  120.95  3.000
 J9O  O04  C18  C22  124.64  3.000
 J9O  N08  C18  C22  114.41  3.000
 J9O  N08  C19  C25  120.04  3.000
 J9O  N08  C19  C23  118.99  3.000
 J9O  C25  C19  C23  120.94  3.000
 J9O  O05  C23  C29  125.37  3.000
 J9O  O05  C23  C19  116.18  3.000
 J9O  C29  C23  C19  118.44  3.000
 J9O  H18  C25  C30  120.50  3.000
 J9O  H18  C25  C19  119.07  3.000
 J9O  C30  C25  C19  120.43  3.000
 J9O  H19  C27  C28  119.64  3.000
 J9O  H19  C27  C24  119.66  3.000
 J9O  C28  C27  C24  120.70  3.000
 J9O  H20  C29  C31  118.72  3.000
 J9O  H20  C29  C23  121.08  3.000
 J9O  C31  C29  C23  120.20  3.000
 J9O  H21  C30  C31  120.84  3.000
 J9O  H21  C30  C25  120.24  3.000
 J9O  C31  C30  C25  118.92  3.000
 J9O  H22  C31  C30  120.09  3.000
 J9O  H22  C31  C29  118.85  3.000
 J9O  C30  C31  C29  121.06  3.000
 J9O  O03  C32  C35  124.36  3.000
 J9O  O03  C32  C34  116.09  3.000
 J9O  C35  C32  C34  119.55  3.000
 J9O  H24  C33  H23  106.79  3.000
 J9O  H24  C33  O05  104.60  3.000
 J9O  H23  C33  O05  110.83  3.000
 J9O  H24  C33  C36  110.11  3.000
 J9O  H23  C33  C36  111.50  3.000
 J9O  O05  C33  C36  112.61  3.000
 J9O  H25  C34  C37  119.95  3.000
 J9O  H25  C34  C32  119.60  3.000
 J9O  C37  C34  C32  120.45  3.000
 J9O  H26  C35  C38  118.23  3.000
 J9O  H26  C35  C32  121.85  3.000
 J9O  C38  C35  C32  119.92  3.000
 J9O  H29  C36  H28  108.30  3.000
 J9O  H29  C36  H27  107.90  3.000
 J9O  H28  C36  H27  107.62  3.000
 J9O  H29  C36  C33  110.91  3.000
 J9O  H28  C36  C33  112.67  3.000
 J9O  H27  C36  C33  109.29  3.000
 J9O  H30  C37  C39  120.62  3.000
 J9O  H30  C37  C34  119.79  3.000
 J9O  C39  C37  C34  119.60  3.000
 J9O  H31  C38  C39  120.58  3.000
 J9O  H31  C38  C35  119.42  3.000
 J9O  C39  C38  C35  120.00  3.000
 J9O  CL1  C39  C38  119.82  3.000
 J9O  CL1  C39  C37  119.69  3.000
 J9O  C38  C39  C37  120.48  3.000
 J9O  C12  N06  C11  111.83  3.000
 J9O  C12  N06  C10  114.07  3.000
 J9O  C11  N06  C10  114.82  3.000
 J9O  C14  N07  C17  126.59  3.000
 J9O  C14  N07  C13  112.40  3.000
 J9O  C17  N07  C13  121.00  3.000
 J9O  C19  N08  C18  115.89  3.000
 J9O  C19  N08  C15  121.67  3.000
 J9O  C18  N08  C15  122.45  3.000
 J9O  C21  N09  C15  119.29  3.000
 J9O  C32  O03  C20  118.47  3.000
 J9O  C33  O05  C23  120.35  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
 J9O  CONST_01  C28  C26  C22  C21     0.00   0.0  0
 J9O  CONST_02  C28  C27  C24  C21     0.00   0.0  0
 J9O  CONST_03  C27  C24  C21  C22     0.00   0.0  0
 J9O  CONST_04  C27  C28  C26  C22     0.00   0.0  0
 J9O  CONST_05  C19  N08  C18  C22   180.00   0.0  0
 J9O  CONST_06  C26  C22  C21  C24     0.00   0.0  0
 J9O  CONST_07  C26  C28  C27  C24     0.00   0.0  0
 J9O  CONST_08  C31  C29  C23  C19     0.00   0.0  0
 J9O  CONST_09  C31  C30  C25  C19     0.00   0.0  0
 J9O  CONST_10  C30  C25  C19  C23     0.00   0.0  0
 J9O  CONST_11  C30  C31  C29  C23     0.00   0.0  0
 J9O  CONST_12  C29  C23  C19  C25     0.00   0.0  0
 J9O  CONST_13  C29  C31  C30  C25     0.00   0.0  0
 J9O  CONST_14  C39  C37  C34  C32     0.00   0.0  0
 J9O  CONST_15  C39  C38  C35  C32     0.00   0.0  0
 J9O  CONST_16  C38  C35  C32  C34     0.00   0.0  0
 J9O  CONST_17  C38  C39  C37  C34     0.00   0.0  0
 J9O  CONST_18  C37  C34  C32  C35     0.00   0.0  0
 J9O  CONST_19  C37  C39  C38  C35     0.00   0.0  0
 J9O  CONST_20  N08  C19  C23  C29   180.00   0.0  0
 J9O  CONST_21  N08  C19  C25  C30   180.00   0.0  0
 J9O  CONST_22  C22  C18  N08  C15     0.00   0.0  0
 J9O  CONST_23  N08  C15  N09  C21     0.00   0.0  0
 J9O  CONST_24  N09  C15  N08  C18     0.00   0.0  0
 J9O  CONST_25  N09  C15  N08  C19   180.00   0.0  0
 J9O  CONST_26  O04  C18  N08  C15   180.00   0.0  0
 J9O  CONST_27  O04  C18  N08  C19     0.00   0.0  0
 J9O  CONST_28  O05  C23  C19  C25   180.00   0.0  0
 J9O  CONST_29  O05  C23  C29  C31   180.00   0.0  0
 J9O  CONST_30  CL1  C39  C37  C34   180.00   0.0  0
 J9O  CONST_31  CL1  C39  C38  C35   180.00   0.0  0
 J9O  CONST_32  O03  C32  C34  C37   180.00   0.0  0
 J9O  CONST_33  O03  C32  C35  C38   180.00   0.0  0
 J9O  CONST_34  O05  C23  C19  N08     0.00   0.0  0
 J9O  CONST_35  C18  N08  C15  C10   180.00   0.0  0
 J9O  CONST_36  C19  N08  C15  C10     0.00   0.0  0
 J9O  CONST_37  C21  N09  C15  C10   180.00   0.0  0
 J9O  CONST_38  H7   C26  C22  C21   180.00   0.0  0
 J9O  CONST_39  H19  C27  C24  C21   180.00   0.0  0
 J9O  CONST_40  H6   C24  C21  C22   180.00   0.0  0
 J9O  CONST_41  H8   C28  C26  C22   180.00   0.0  0
 J9O  CONST_42  H8   C28  C27  C24   180.00   0.0  0
 J9O  CONST_43  H19  C27  C28  C26   180.00   0.0  0
 J9O  CONST_44  H6   C24  C27  C28   180.00   0.0  0
 J9O  CONST_45  H7   C26  C22  C18     0.00   0.0  0
 J9O  CONST_46  H20  C29  C23  C19   180.00   0.0  0
 J9O  CONST_47  H21  C30  C25  C19   180.00   0.0  0
 J9O  CONST_48  H18  C25  C19  C23   180.00   0.0  0
 J9O  CONST_49  H22  C31  C29  C23   180.00   0.0  0
 J9O  CONST_50  H22  C31  C30  C25   180.00   0.0  0
 J9O  CONST_51  H7   C26  C28  C27   180.00   0.0  0
 J9O  CONST_52  H21  C30  C31  C29   180.00   0.0  0
 J9O  CONST_53  H20  C29  C31  C30   180.00   0.0  0
 J9O  CONST_54  H18  C25  C30  C31   180.00   0.0  0
 J9O  CONST_55  H30  C37  C34  C32   180.00   0.0  0
 J9O  CONST_56  H31  C38  C35  C32   180.00   0.0  0
 J9O  CONST_57  H26  C35  C32  C34   180.00   0.0  0
 J9O  CONST_58  H25  C34  C32  C35   180.00   0.0  0
 J9O  CONST_59  H31  C38  C39  C37   180.00   0.0  0
 J9O  CONST_60  H30  C37  C39  C38   180.00   0.0  0
 J9O  CONST_61  H25  C34  C37  C39   180.00   0.0  0
 J9O  CONST_62  H26  C35  C38  C39   180.00   0.0  0
 J9O  CONST_63  H18  C25  C19  N08     0.00   0.0  0
 J9O  CONST_64  H6   C24  C21  N09     0.00   0.0  0
 J9O  CONST_65  C20  C17  N07  C13   180.00   0.0  0
 J9O  CONST_66  O02  C17  N07  C13     0.00   0.0  0
 J9O  CONST_67  C14  N07  C17  C20     0.00   0.0  0
 J9O  CONST_68  O02  C17  N07  C14   180.00   0.0  0
 J9O  Var_01    C12  N06  C11  C13    57.49  30.0  1
 J9O  Var_02    C12  C14  N07  C13   -56.36  30.0  1
 J9O  Var_03    C23  C19  N08  C15  -102.65  30.0  2
 J9O  Var_04    C25  C19  N08  C15    79.43  30.0  2
 J9O  Var_05    C14  N07  C13  C11    55.90  30.0  1
 J9O  Var_06    C14  C12  N06  C11   -57.61  30.0  1
 J9O  Var_07    C23  C19  N08  C18    77.46  30.0  2
 J9O  Var_08    C25  C19  N08  C18  -100.47  30.0  2
 J9O  Var_09    N07  C13  C11  N06   -55.42  30.0  1
 J9O  Var_10    N07  C14  C12  N06    56.05  30.0  1
 J9O  Var_11    C13  C11  N06  C10  -170.50  30.0  1
 J9O  Var_12    C14  C12  N06  C10   170.00  30.0  1
 J9O  Var_13    C11  C13  N07  C17  -124.96  30.0  1
 J9O  Var_14    C12  C14  N07  C17   124.56  30.0  1
 J9O  Var_15    H13  C14  N07  C13  -178.71  30.0  1
 J9O  Var_16    H14  C14  N07  C13    63.20  30.0  1
 J9O  Var_17    H11  C12  N06  C11  -176.44  30.0  1
 J9O  Var_18    H12  C12  N06  C11    64.21  30.0  1
 J9O  Var_19    H9   C11  N06  C12   -63.85  30.0  1
 J9O  Var_20    H10  C11  N06  C12   176.96  30.0  1
 J9O  Var_21    H2   C13  N07  C14   -64.78  30.0  1
 J9O  Var_22    H3   C13  N07  C14   177.11  30.0  1
 J9O  Var_23    H2   C13  C11  N06    64.76  30.0  1
 J9O  Var_24    H3   C13  C11  N06  -176.53  30.0  1
 J9O  Var_25    H13  C14  C12  N06   179.70  30.0  1
 J9O  Var_26    H14  C14  C12  N06   -63.10  30.0  1
 J9O  Var_27    H9   C11  C13  N07    68.33  30.0  1
 J9O  Var_28    H10  C11  C13  N07  -175.66  30.0  1
 J9O  Var_29    H11  C12  C14  N07   175.30  30.0  1
 J9O  Var_30    H12  C12  C14  N07   -68.11  30.0  1
 J9O  Var_31    C34  C32  O03  C20  -175.84  30.0  2
 J9O  Var_32    C35  C32  O03  C20     4.33  30.0  2
 J9O  Var_33    C33  O05  C23  C19  -173.84  30.0  2
 J9O  Var_34    C33  O05  C23  C29     6.39  30.0  2
 J9O  Var_35    H9   C11  N06  C10    68.16  30.0  1
 J9O  Var_36    H10  C11  N06  C10   -51.03  30.0  1
 J9O  Var_37    H11  C12  N06  C10    51.18  30.0  1
 J9O  Var_38    H12  C12  N06  C10   -68.18  30.0  1
 J9O  Var_39    H2   C13  N07  C17   114.37  30.0  1
 J9O  Var_40    H3   C13  N07  C17    -3.74  30.0  1
 J9O  Var_41    H13  C14  N07  C17     2.20  30.0  1
 J9O  Var_42    H14  C14  N07  C17  -115.89  30.0  1
 J9O  Var_43    C32  O03  C20  C17   177.52  30.0  3
 J9O  Var_44    C36  C33  O05  C23    76.98  30.0  1
 J9O  Var_45    O03  C20  C17  N07   -65.12  30.0  3
 J9O  Var_46    H23  C33  O05  C23   -48.71  30.0  1
 J9O  Var_47    H24  C33  O05  C23  -163.45  30.0  1
 J9O  Var_48    H4   C20  O03  C32    55.41  30.0  2
 J9O  Var_49    H5   C20  O03  C32   -64.90  30.0  2
 J9O  Var_50    H4   C20  C17  N07    57.27  30.0  3
 J9O  Var_51    H5   C20  C17  N07   175.00  30.0  3
 J9O  Var_52    O03  C20  C17  O02   115.20  30.0  3
 J9O  Var_53    H4   C20  C17  O02  -122.41  30.0  3
 J9O  Var_54    H5   C20  C17  O02    -4.69  30.0  3
 J9O  Var_55    H27  C36  C33  O05   175.44  30.0  3
 J9O  Var_56    H28  C36  C33  O05   -64.97  30.0  3
 J9O  Var_57    H29  C36  C33  O05    56.61  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
 J9O  chir_01  C10  N06  C15  C16  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
 J9O  plan-1  C19  0.020
 J9O  plan-1  C23  0.020
 J9O  plan-1  C25  0.020
 J9O  plan-1  C29  0.020
 J9O  plan-1  C30  0.020
 J9O  plan-1  C31  0.020
 J9O  plan-1  N08  0.020
 J9O  plan-1  O05  0.020
 J9O  plan-1  H18  0.020
 J9O  plan-1  H20  0.020
 J9O  plan-1  H21  0.020
 J9O  plan-1  H22  0.020
 J9O  plan-2  C32  0.020
 J9O  plan-2  C34  0.020
 J9O  plan-2  C35  0.020
 J9O  plan-2  C37  0.020
 J9O  plan-2  C38  0.020
 J9O  plan-2  C39  0.020
 J9O  plan-2  O03  0.020
 J9O  plan-2  CL1  0.020
 J9O  plan-2  H25  0.020
 J9O  plan-2  H26  0.020
 J9O  plan-2  H30  0.020
 J9O  plan-2  H31  0.020
 J9O  plan-3  C13  0.020
 J9O  plan-3  C17  0.020
 J9O  plan-3  C20  0.020
 J9O  plan-3  C14  0.020
 J9O  plan-3  N07  0.020
 J9O  plan-3  O02  0.020
 J9O  plan-4  C10  0.020
 J9O  plan-4  C15  0.020
 J9O  plan-4  C21  0.020
 J9O  plan-4  C22  0.020
 J9O  plan-4  C24  0.020
 J9O  plan-4  C26  0.020
 J9O  plan-4  C28  0.020
 J9O  plan-4  C18  0.020
 J9O  plan-4  C19  0.020
 J9O  plan-4  C27  0.020
 J9O  plan-4  N08  0.020
 J9O  plan-4  N09  0.020
 J9O  plan-4  O04  0.020
 J9O  plan-4  H6   0.020
 J9O  plan-4  H7   0.020
 J9O  plan-4  H8   0.020
 J9O  plan-4  H19  0.020

