# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:53:18 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: 5-chloranyl-~{N}2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl
#
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
 JAU  JAU  "5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine"
  ligand  75  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 OK
;

data_comp_JAU
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
 JAU  C14  C   CR16  0  -0.236  -48.8226  -2.9377  -21.0004
 JAU  C11  C   CH3   0  -0.918  -50.3768  -4.4724  -24.9408
 JAU  C10  C   CH3   0  -0.888  -52.8202  -3.3187  -23.9711
 JAU  C13  C   CR16  0  -0.280  -49.4364  -3.3110  -22.1856
 JAU  C02  C   CR6   0  -0.246  -53.2232   1.2358  -23.2570
 JAU  C03  C   CR16  0   0.007  -54.2480   1.9063  -22.6291
 JAU  C05  C   CR6   0   0.645  -52.3942   0.4311  -22.4522
 JAU  C07  C   CR6   0   0.304  -50.5361  -1.1690  -22.3116
 JAU  C08  C   CR6   0  -0.234  -50.3023  -2.4448  -22.8485
 JAU  C15  C   CR16  0  -0.260  -49.0534  -1.6714  -20.4824
 JAU  C16  C   CR16  0  -0.274  -49.8934  -0.7858  -21.1380
 JAU  C18  C   CR6   0   0.603  -53.6213   1.0606  -20.6386
 JAU  C20  C   CR6   0   0.353  -53.1716   0.4188  -18.2563
 JAU  C21  C   CR16  0  -0.315  -53.5245   0.8129  -16.9621
 JAU  C22  C   CR6   0  -0.092  -52.9020   0.2543  -15.8641
 JAU  C24  C   CR6   0   0.368  -51.8794  -0.6943  -15.9821
 JAU  C26  C   CH2   0  -0.310  -50.7181  -2.5588  -14.9462
 JAU  C27  C   CH2   0  -0.435  -50.4221  -3.1072  -13.5589
 JAU  C28  C   CH1   0  -0.041  -49.4361  -2.2216  -12.7942
 JAU  C30  C   CH2   0  -0.314  -48.6218  -1.7879  -10.5220
 JAU  C31  C   CH2   0  -0.286  -48.1124  -2.5015   -9.2852
 JAU  C33  C   CH3   0  -0.523  -46.7445  -4.3404   -8.5990
 JAU  C34  C   CH2   0  -0.309  -47.0350  -3.8506  -10.9648
 JAU  C35  C   CH2   0  -0.316  -48.4720  -4.0180  -11.4420
 JAU  C36  C   CH2   0  -0.464  -50.0062  -0.8040  -12.7745
 JAU  C37  C   CH2   0  -0.298  -50.3171  -0.3234  -14.1817
 JAU  C38  C   CR16  0  -0.326  -51.5547  -1.0773  -17.2815
 JAU  C39  C   CR16  0  -0.302  -52.1868  -0.5567  -18.4010
 JAU  N04  N   N     0  -0.481  -54.4648   1.8362  -21.3256
 JAU  N06  N   NH1   0  -0.790  -51.3850  -0.2853  -22.9974
 JAU  N17  N   N     0  -0.514  -52.6186   0.3590  -21.1465
 JAU  N19  N   NH1   0  -0.773  -53.8625   1.0263  -19.3002
 JAU  N25  N   NT    0  -0.492  -51.2624  -1.2188  -14.8390
 JAU  N29  N   NT    0  -0.427  -49.2047  -2.7467  -11.4536
 JAU  N32  N   NT    0  -0.407  -46.9569  -3.3260   -9.6042
 JAU  O12  O   O     0  -0.724  -51.0029  -1.8088  -25.4349
 JAU  P09  P   P     0   1.046  -51.1121  -2.9122  -24.4090
 JAU  CL2  CL  CL    0  -0.115  -53.4437   0.7367  -14.2893
 JAU  H1   H   HCR6  0   0.263  -48.1615  -3.6268  -20.4926
 JAU  H2   H   HCH3  0   0.278  -50.5545  -5.2722  -24.2233
 JAU  H3   H   HCH3  0   0.292  -50.8435  -4.7523  -25.8855
 JAU  H4   H   HCH3  0   0.285  -49.3054  -4.3606  -25.1015
 JAU  H5   H   HCH3  0   0.279  -53.3310  -2.4408  -23.5773
 JAU  H6   H   HCH3  0   0.276  -53.3494  -3.6570  -24.8625
 JAU  H7   H   HCH3  0   0.273  -52.8504  -4.1101  -23.2228
 JAU  H8   H   HCR6  0   0.271  -49.2362  -4.2944  -22.5901
 JAU  H9   H   HCR6  0   0.289  -54.9210   2.5297  -23.2082
 JAU  H10  H   HCR6  0   0.266  -48.5657  -1.3604  -19.5676
 JAU  H11  H   HCR6  0   0.278  -50.0449   0.2064  -20.7392
 JAU  H12  H   HCR6  0   0.285  -54.3023   1.5521  -16.8131
 JAU  H13  H   HCH2  0   0.249  -51.4464  -3.2010  -15.4446
 JAU  H14  H   HCH2  0   0.204  -49.7967  -2.5833  -15.5502
 JAU  H15  H   HCH2  0   0.219  -51.3524  -3.1679  -12.9870
 JAU  H16  H   HCH2  0   0.238  -50.0445  -4.1254  -13.6697
 JAU  H17  H   HCH1  0   0.184  -48.4905  -2.1830  -13.3701
 JAU  H18  H   HCH2  0   0.197  -47.7903  -1.2101  -10.9587
 JAU  H19  H   HCH2  0   0.240  -49.3763  -1.0601  -10.2174
 JAU  H20  H   HCH2  0   0.234  -47.8424  -1.7642   -8.5236
 JAU  H21  H   HCH2  0   0.192  -48.9409  -3.0957   -8.8633
 JAU  H22  H   HCH3  0   0.228  -46.6231  -3.8700   -7.6210
 JAU  H23  H   HCH3  0   0.190  -47.5716  -5.0636   -8.5122
 JAU  H24  H   HCH3  0   0.231  -45.8314  -4.8988   -8.8088
 JAU  H25  H   HCH2  0   0.236  -46.5152  -4.8095  -11.0136
 JAU  H26  H   HCH2  0   0.224  -46.5075  -3.1823  -11.6549
 JAU  H27  H   HCH2  0   0.223  -48.9847  -4.7446  -10.8014
 JAU  H28  H   HCH2  0   0.237  -48.4567  -4.4553  -12.4412
 JAU  H29  H   HCH2  0   0.245  -49.3030  -0.0991  -12.3285
 JAU  H30  H   HCH2  0   0.223  -50.9200  -0.7833  -12.1724
 JAU  H31  H   HCH2  0   0.210  -49.3836  -0.2592  -14.7631
 JAU  H32  H   HCH2  0   0.248  -50.7297   0.6836  -14.1378
 JAU  H33  H   HCR6  0   0.266  -50.7781  -1.8154  -17.4381
 JAU  H34  H   HCR6  0   0.300  -51.8926  -0.9000  -19.3784
 JAU  H35  H   HNH1  0   0.411  -51.3503  -0.3472  -24.0110
 JAU  H36  H   HNH1  0   0.411  -54.6283   1.6237  -19.0260
 JAU  CL1  CL  CL    0  -0.116  -52.9843   1.3678  -24.9610

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
 JAU  C11  P09  single    1.805  0.020  1.805
 JAU  O12  P09  double    1.511  0.020  1.511
 JAU  CL1  C02  single    1.726  0.020  1.726
 JAU  P09  C10  single    1.810  0.020  1.810
 JAU  P09  C08  single    1.819  0.020  1.819
 JAU  C08  C13  aromatic  1.393  0.020  1.393
 JAU  C08  C07  aromatic  1.404  0.020  1.404
 JAU  N06  C07  single    1.404  0.020  1.404
 JAU  N06  C05  single    1.352  0.020  1.352
 JAU  C02  C03  aromatic  1.376  0.020  1.376
 JAU  C02  C05  aromatic  1.408  0.020  1.408
 JAU  C13  C14  aromatic  1.386  0.020  1.386
 JAU  C07  C16  aromatic  1.392  0.020  1.392
 JAU  C03  N04  aromatic  1.323  0.020  1.323
 JAU  C05  N17  aromatic  1.327  0.020  1.327
 JAU  C14  C15  aromatic  1.387  0.020  1.387
 JAU  C16  C15  aromatic  1.386  0.020  1.386
 JAU  N04  C18  aromatic  1.336  0.020  1.336
 JAU  N17  C18  aromatic  1.325  0.020  1.325
 JAU  C18  N19  single    1.360  0.020  1.360
 JAU  N19  C20  single    1.391  0.020  1.391
 JAU  C39  C20  aromatic  1.394  0.020  1.394
 JAU  C39  C38  aromatic  1.387  0.020  1.387
 JAU  C20  C21  aromatic  1.398  0.020  1.398
 JAU  C38  C24  aromatic  1.393  0.020  1.393
 JAU  C21  C22  aromatic  1.380  0.020  1.380
 JAU  C24  C22  aromatic  1.400  0.020  1.400
 JAU  C24  N25  single    1.401  0.020  1.401
 JAU  C22  CL2  single    1.734  0.020  1.734
 JAU  N25  C26  single    1.450  0.020  1.450
 JAU  N25  C37  single    1.459  0.020  1.459
 JAU  C26  C27  single    1.521  0.020  1.521
 JAU  C37  C36  single    1.519  0.020  1.519
 JAU  C27  C28  single    1.530  0.020  1.530
 JAU  C36  C28  single    1.528  0.020  1.528
 JAU  C28  N29  single    1.458  0.020  1.458
 JAU  C35  N29  single    1.467  0.020  1.467
 JAU  C35  C34  single    1.523  0.020  1.523
 JAU  N29  C30  single    1.458  0.020  1.458
 JAU  C34  N32  single    1.460  0.020  1.460
 JAU  C30  C31  single    1.516  0.020  1.516
 JAU  N32  C33  single    1.444  0.020  1.444
 JAU  N32  C31  single    1.455  0.020  1.455
 JAU  C14  H1   single    0.930  0.020  1.080
 JAU  C11  H2   single    0.970  0.020  1.090
 JAU  C11  H3   single    0.970  0.020  1.090
 JAU  C11  H4   single    0.970  0.020  1.090
 JAU  C10  H5   single    0.970  0.020  1.090
 JAU  C10  H6   single    0.970  0.020  1.090
 JAU  C10  H7   single    0.970  0.020  1.090
 JAU  C13  H8   single    0.930  0.020  1.080
 JAU  C03  H9   single    0.930  0.020  1.080
 JAU  C15  H10  single    0.930  0.020  1.080
 JAU  C16  H11  single    0.930  0.020  1.080
 JAU  C21  H12  single    0.930  0.020  1.080
 JAU  C26  H13  single    0.970  0.020  1.090
 JAU  C26  H14  single    0.970  0.020  1.090
 JAU  C27  H15  single    0.970  0.020  1.090
 JAU  C27  H16  single    0.970  0.020  1.090
 JAU  C28  H17  single    0.970  0.020  1.090
 JAU  C30  H18  single    0.970  0.020  1.090
 JAU  C30  H19  single    0.970  0.020  1.090
 JAU  C31  H20  single    0.970  0.020  1.090
 JAU  C31  H21  single    0.970  0.020  1.090
 JAU  C33  H22  single    0.970  0.020  1.090
 JAU  C33  H23  single    0.970  0.020  1.090
 JAU  C33  H24  single    0.970  0.020  1.090
 JAU  C34  H25  single    0.970  0.020  1.090
 JAU  C34  H26  single    0.970  0.020  1.090
 JAU  C35  H27  single    0.970  0.020  1.090
 JAU  C35  H28  single    0.970  0.020  1.090
 JAU  C36  H29  single    0.970  0.020  1.090
 JAU  C36  H30  single    0.970  0.020  1.090
 JAU  C37  H31  single    0.970  0.020  1.090
 JAU  C37  H32  single    0.970  0.020  1.090
 JAU  C38  H33  single    0.930  0.020  1.080
 JAU  C39  H34  single    0.930  0.020  1.080
 JAU  N06  H35  single    0.860  0.020  1.020
 JAU  N19  H36  single    0.860  0.020  1.020

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
 JAU  H1   C14  C15  120.52  3.000
 JAU  H1   C14  C13  120.04  3.000
 JAU  C15  C14  C13  119.44  3.000
 JAU  H4   C11  H3   108.64  3.000
 JAU  H4   C11  H2   109.46  3.000
 JAU  H3   C11  H2   108.21  3.000
 JAU  H4   C11  P09  110.82  3.000
 JAU  H3   C11  P09  107.63  3.000
 JAU  H2   C11  P09  111.98  3.000
 JAU  H7   C10  H6   108.82  3.000
 JAU  H7   C10  H5   108.91  3.000
 JAU  H6   C10  H5   108.54  3.000
 JAU  H7   C10  P09  110.82  3.000
 JAU  H6   C10  P09  109.26  3.000
 JAU  H5   C10  P09  110.42  3.000
 JAU  H8   C13  C08  120.16  3.000
 JAU  H8   C13  C14  118.85  3.000
 JAU  C08  C13  C14  120.99  3.000
 JAU  CL1  C02  C05  121.78  3.000
 JAU  C05  C02  C03  117.13  3.000
 JAU  CL1  C02  C03  121.08  3.000
 JAU  H9   C03  N04  117.04  3.000
 JAU  H9   C03  C02  119.89  3.000
 JAU  N04  C03  C02  123.07  3.000
 JAU  N17  C05  N06  119.62  3.000
 JAU  N17  C05  C02  119.60  3.000
 JAU  N06  C05  C02  120.78  3.000
 JAU  N06  C07  C16  121.18  3.000
 JAU  C16  C07  C08  119.72  3.000
 JAU  N06  C07  C08  119.06  3.000
 JAU  P09  C08  C07  119.17  3.000
 JAU  C07  C08  C13  119.13  3.000
 JAU  P09  C08  C13  121.69  3.000
 JAU  H10  C15  C16  119.31  3.000
 JAU  H10  C15  C14  120.19  3.000
 JAU  C16  C15  C14  120.50  3.000
 JAU  H11  C16  C15  119.83  3.000
 JAU  H11  C16  C07  119.97  3.000
 JAU  C15  C16  C07  120.20  3.000
 JAU  N19  C18  N17  119.87  3.000
 JAU  N19  C18  N04  114.11  3.000
 JAU  N17  C18  N04  126.02  3.000
 JAU  N19  C20  C39  125.35  3.000
 JAU  C39  C20  C21  118.15  3.000
 JAU  N19  C20  C21  116.49  3.000
 JAU  H12  C21  C22  119.38  3.000
 JAU  H12  C21  C20  120.05  3.000
 JAU  C22  C21  C20  120.56  3.000
 JAU  CL2  C22  C24  119.56  3.000
 JAU  CL2  C22  C21  117.98  3.000
 JAU  C24  C22  C21  122.45  3.000
 JAU  N25  C24  C38  123.75  3.000
 JAU  N25  C24  C22  120.44  3.000
 JAU  C38  C24  C22  115.80  3.000
 JAU  H14  C26  H13  107.13  3.000
 JAU  H14  C26  N25  112.02  3.000
 JAU  H13  C26  N25  109.08  3.000
 JAU  H14  C26  C27  109.22  3.000
 JAU  H13  C26  C27  109.53  3.000
 JAU  N25  C26  C27  109.80  3.000
 JAU  H16  C27  H15  107.19  3.000
 JAU  H16  C27  C28  111.57  3.000
 JAU  H15  C27  C28  108.60  3.000
 JAU  H16  C27  C26  108.12  3.000
 JAU  H15  C27  C26  109.36  3.000
 JAU  C28  C27  C26  111.87  3.000
 JAU  H17  C28  N29  110.79  3.000
 JAU  H17  C28  C36  107.03  3.000
 JAU  N29  C28  C36  112.42  3.000
 JAU  H17  C28  C27  108.08  3.000
 JAU  N29  C28  C27  110.69  3.000
 JAU  C36  C28  C27  107.64  3.000
 JAU  H19  C30  H18  106.40  3.000
 JAU  H19  C30  N29  109.90  3.000
 JAU  H18  C30  N29  113.13  3.000
 JAU  H19  C30  C31  108.57  3.000
 JAU  H18  C30  C31  108.44  3.000
 JAU  N29  C30  C31  110.24  3.000
 JAU  H21  C31  H20  106.39  3.000
 JAU  H21  C31  N32  112.02  3.000
 JAU  H20  C31  N32  109.80  3.000
 JAU  H21  C31  C30  108.25  3.000
 JAU  H20  C31  C30  109.48  3.000
 JAU  N32  C31  C30  110.78  3.000
 JAU  H24  C33  H23  107.91  3.000
 JAU  H24  C33  H22  107.44  3.000
 JAU  H23  C33  H22  107.19  3.000
 JAU  H24  C33  N32  110.43  3.000
 JAU  H23  C33  N32  113.92  3.000
 JAU  H22  C33  N32  109.71  3.000
 JAU  H26  C34  H25  106.15  3.000
 JAU  H26  C34  N32  109.99  3.000
 JAU  H25  C34  N32  109.37  3.000
 JAU  H26  C34  C35  108.89  3.000
 JAU  H25  C34  C35  109.79  3.000
 JAU  N32  C34  C35  112.45  3.000
 JAU  H28  C35  H27  106.03  3.000
 JAU  H28  C35  N29  110.31  3.000
 JAU  H27  C35  N29  110.21  3.000
 JAU  H28  C35  C34  108.53  3.000
 JAU  H27  C35  C34  109.33  3.000
 JAU  N29  C35  C34  112.23  3.000
 JAU  H30  C36  H29  107.52  3.000
 JAU  H30  C36  C37  109.43  3.000
 JAU  H29  C36  C37  107.83  3.000
 JAU  H30  C36  C28  109.64  3.000
 JAU  H29  C36  C28  111.36  3.000
 JAU  C37  C36  C28  110.97  3.000
 JAU  H32  C37  H31  106.77  3.000
 JAU  H32  C37  N25  109.89  3.000
 JAU  H31  C37  N25  110.31  3.000
 JAU  H32  C37  C36  109.43  3.000
 JAU  H31  C37  C36  109.50  3.000
 JAU  N25  C37  C36  110.85  3.000
 JAU  H33  C38  C39  117.78  3.000
 JAU  H33  C38  C24  119.31  3.000
 JAU  C39  C38  C24  122.91  3.000
 JAU  H34  C39  C38  119.23  3.000
 JAU  H34  C39  C20  120.69  3.000
 JAU  C38  C39  C20  120.07  3.000
 JAU  C18  N04  C03  115.71  3.000
 JAU  H35  N06  C07  115.35  3.000
 JAU  H35  N06  C05  117.38  3.000
 JAU  C07  N06  C05  125.98  3.000
 JAU  C18  N17  C05  118.45  3.000
 JAU  H36  N19  C20  115.56  3.000
 JAU  H36  N19  C18  112.76  3.000
 JAU  C20  N19  C18  131.38  3.000
 JAU  C37  N25  C26  110.93  3.000
 JAU  C37  N25  C24  115.05  3.000
 JAU  C26  N25  C24  116.80  3.000
 JAU  C35  N29  C30  111.41  3.000
 JAU  C30  N29  C28  114.45  3.000
 JAU  C35  N29  C28  113.48  3.000
 JAU  C34  N32  C33  113.84  3.000
 JAU  C33  N32  C31  111.24  3.000
 JAU  C34  N32  C31  111.43  3.000
 JAU  O12  P09  C08  111.27  3.000
 JAU  C08  P09  C10  105.68  3.000
 JAU  O12  P09  C10  113.37  3.000
 JAU  C08  P09  C11  107.07  3.000
 JAU  C10  P09  C11  105.16  3.000
 JAU  O12  P09  C11  113.70  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
 JAU  CONST_01  C07  C08  C13  C14     0.00   0.0  0
 JAU  CONST_02  C07  C16  C15  C14     0.00   0.0  0
 JAU  CONST_03  C16  C07  C08  C13     0.00   0.0  0
 JAU  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 JAU  CONST_05  C18  N04  C03  C02     0.00   0.0  0
 JAU  CONST_06  C18  N17  C05  C02     0.00   0.0  0
 JAU  CONST_07  N17  C05  C02  C03     0.00   0.0  0
 JAU  CONST_08  N17  C18  N04  C03     0.00   0.0  0
 JAU  CONST_09  N04  C03  C02  C05     0.00   0.0  0
 JAU  CONST_10  N04  C18  N17  C05     0.00   0.0  0
 JAU  CONST_11  C15  C14  C13  C08     0.00   0.0  0
 JAU  CONST_12  C15  C16  C07  C08     0.00   0.0  0
 JAU  CONST_13  C24  C38  C39  C20     0.00   0.0  0
 JAU  CONST_14  C24  C22  C21  C20     0.00   0.0  0
 JAU  CONST_15  C38  C39  C20  C21     0.00   0.0  0
 JAU  CONST_16  C38  C24  C22  C21     0.00   0.0  0
 JAU  CONST_17  C39  C20  C21  C22     0.00   0.0  0
 JAU  CONST_18  C39  C38  C24  C22     0.00   0.0  0
 JAU  CONST_19  N25  C24  C22  C21   180.00   0.0  0
 JAU  CONST_20  N25  C24  C38  C39   180.00   0.0  0
 JAU  CONST_21  P09  C08  C13  C14   180.00   0.0  0
 JAU  CONST_22  N06  C07  C08  C13   180.00   0.0  0
 JAU  CONST_23  N06  C05  C02  C03   180.00   0.0  0
 JAU  CONST_24  N19  C18  N04  C03   180.00   0.0  0
 JAU  CONST_25  N19  C18  N17  C05   180.00   0.0  0
 JAU  CONST_26  N06  C07  C16  C15   180.00   0.0  0
 JAU  CONST_27  P09  C08  C07  C16   180.00   0.0  0
 JAU  CONST_28  N06  C05  N17  C18   180.00   0.0  0
 JAU  CONST_29  CL2  C22  C21  C20   180.00   0.0  0
 JAU  CONST_30  N19  C20  C21  C22   180.00   0.0  0
 JAU  CONST_31  N19  C20  C39  C38   180.00   0.0  0
 JAU  CONST_32  CL2  C22  C24  C38   180.00   0.0  0
 JAU  CONST_33  CL1  C02  C03  N04   180.00   0.0  0
 JAU  CONST_34  CL1  C02  C05  N17   180.00   0.0  0
 JAU  CONST_35  CL2  C22  C24  N25     0.00   0.0  0
 JAU  CONST_36  H11  C16  C15  C14   180.00   0.0  0
 JAU  CONST_37  H10  C15  C14  C13   180.00   0.0  0
 JAU  CONST_38  H9   C03  C02  C05   180.00   0.0  0
 JAU  CONST_39  H8   C13  C08  C07   180.00   0.0  0
 JAU  CONST_40  H10  C15  C16  C07   180.00   0.0  0
 JAU  CONST_41  H1   C14  C13  C08   180.00   0.0  0
 JAU  CONST_42  H11  C16  C07  C08   180.00   0.0  0
 JAU  CONST_43  H8   C13  C14  C15   180.00   0.0  0
 JAU  CONST_44  H1   C14  C15  C16   180.00   0.0  0
 JAU  CONST_45  H9   C03  N04  C18   180.00   0.0  0
 JAU  CONST_46  H33  C38  C39  C20   180.00   0.0  0
 JAU  CONST_47  H34  C39  C20  C21   180.00   0.0  0
 JAU  CONST_48  H33  C38  C24  C22   180.00   0.0  0
 JAU  CONST_49  H34  C39  C38  C24   180.00   0.0  0
 JAU  CONST_50  H12  C21  C22  C24   180.00   0.0  0
 JAU  CONST_51  H12  C21  C20  C39   180.00   0.0  0
 JAU  CONST_52  H33  C38  C24  N25     0.00   0.0  0
 JAU  Var_01    C26  N25  C24  C22   151.78  30.0  2
 JAU  Var_02    C37  N25  C24  C22   -75.54  30.0  2
 JAU  Var_03    C27  C26  N25  C24  -165.30  30.0  1
 JAU  Var_04    C36  C37  N25  C24   163.98  30.0  1
 JAU  Var_05    C38  C24  N25  C26   -27.06  30.0  2
 JAU  Var_06    C36  C37  N25  C26   -60.65  30.0  1
 JAU  Var_07    C37  N25  C26  C27    60.19  30.0  1
 JAU  Var_08    N25  C26  C27  C28   -58.51  30.0  1
 JAU  Var_09    N25  C37  C36  C28    58.12  30.0  1
 JAU  Var_10    C34  C35  N29  C28   106.94  30.0  1
 JAU  Var_11    C31  C30  N29  C28  -166.25  30.0  1
 JAU  Var_12    C34  C35  N29  C30   -23.98  30.0  1
 JAU  Var_13    C34  N32  C31  C30   -31.94  30.0  1
 JAU  Var_14    C35  N29  C30  C31   -35.82  30.0  1
 JAU  Var_15    C35  C34  N32  C31   -28.27  30.0  1
 JAU  Var_16    C38  C24  N25  C37   105.62  30.0  2
 JAU  Var_17    N32  C34  C35  N29    60.48  30.0  1
 JAU  Var_18    N32  C31  C30  N29    68.75  30.0  1
 JAU  Var_19    C07  N06  C05  C02  -176.74  30.0  2
 JAU  Var_20    C08  C07  N06  C05   132.14  30.0  2
 JAU  Var_21    C16  C07  N06  C05   -49.96  30.0  2
 JAU  Var_22    N17  C05  N06  C07     2.22  30.0  2
 JAU  Var_23    C39  C20  N19  C18   -14.60  30.0  2
 JAU  Var_24    C21  C20  N19  C18   166.67  30.0  2
 JAU  Var_25    N04  C18  N19  C20  -175.36  30.0  1
 JAU  Var_26    N17  C18  N19  C20     4.66  30.0  1
 JAU  Var_27    C33  N32  C31  C30  -160.14  30.0  1
 JAU  Var_28    C35  C34  N32  C33    98.53  30.0  1
 JAU  Var_29    H13  C26  N25  C24   -45.26  30.0  1
 JAU  Var_30    H14  C26  N25  C24    73.16  30.0  1
 JAU  Var_31    H31  C37  N25  C24   -74.56  30.0  1
 JAU  Var_32    H32  C37  N25  C24    42.89  30.0  1
 JAU  Var_33    H31  C37  N25  C26    60.81  30.0  1
 JAU  Var_34    H32  C37  N25  C26   178.26  30.0  1
 JAU  Var_35    H13  C26  C27  C28  -178.27  30.0  1
 JAU  Var_36    H14  C26  C27  C28    64.69  30.0  1
 JAU  Var_37    H31  C37  C36  C28   -63.81  30.0  1
 JAU  Var_38    H32  C37  C36  C28   179.48  30.0  1
 JAU  Var_39    H27  C35  N29  C28  -130.96  30.0  1
 JAU  Var_40    H28  C35  N29  C28   -14.21  30.0  1
 JAU  Var_41    H18  C30  N29  C28   -44.63  30.0  1
 JAU  Var_42    H19  C30  N29  C28    74.13  30.0  1
 JAU  Var_43    H27  C35  N29  C30    98.12  30.0  1
 JAU  Var_44    H28  C35  N29  C30  -145.14  30.0  1
 JAU  Var_45    H25  C34  N32  C31  -150.52  30.0  1
 JAU  Var_46    H26  C34  N32  C31    93.27  30.0  1
 JAU  Var_47    H20  C31  N32  C34  -152.98  30.0  1
 JAU  Var_48    H21  C31  N32  C34    89.04  30.0  1
 JAU  Var_49    H18  C30  N29  C35    85.79  30.0  1
 JAU  Var_50    H19  C30  N29  C35  -155.45  30.0  1
 JAU  Var_51    H13  C26  N25  C37  -179.78  30.0  1
 JAU  Var_52    H14  C26  N25  C37   -61.35  30.0  1
 JAU  Var_53    H15  C27  C26  N25    61.84  30.0  1
 JAU  Var_54    H16  C27  C26  N25   178.24  30.0  1
 JAU  Var_55    H29  C36  C37  N25  -179.67  30.0  1
 JAU  Var_56    H30  C36  C37  N25   -63.00  30.0  1
 JAU  Var_57    H25  C34  C35  N29  -177.51  30.0  1
 JAU  Var_58    H26  C34  C35  N29   -61.69  30.0  1
 JAU  Var_59    H20  C31  C30  N29  -170.02  30.0  1
 JAU  Var_60    H21  C31  C30  N29   -54.44  30.0  1
 JAU  Var_61    H27  C35  C34  N32   -62.12  30.0  1
 JAU  Var_62    H28  C35  C34  N32  -177.35  30.0  1
 JAU  Var_63    H18  C30  C31  N32   -55.61  30.0  1
 JAU  Var_64    H19  C30  C31  N32  -170.82  30.0  1
 JAU  Var_65    C13  C08  P09  C11    -8.33  30.0  2
 JAU  Var_66    C07  C08  P09  C11   170.44  30.0  2
 JAU  Var_67    C13  C08  P09  C10   103.41  30.0  2
 JAU  Var_68    C07  C08  P09  C10   -77.82  30.0  2
 JAU  Var_69    O12  P09  C08  C13  -133.13  30.0  2
 JAU  Var_70    O12  P09  C08  C07    45.64  30.0  2
 JAU  Var_71    H35  N06  C05  C02   -10.31  30.0  2
 JAU  Var_72    H35  N06  C07  C08   -34.54  30.0  1
 JAU  Var_73    H35  N06  C07  C16   143.37  30.0  1
 JAU  Var_74    H36  N19  C20  C21    -6.47  30.0  1
 JAU  Var_75    H22  C33  N32  C31   -57.27  30.0  3
 JAU  Var_76    H23  C33  N32  C31    62.88  30.0  3
 JAU  Var_77    H24  C33  N32  C31  -175.51  30.0  3
 JAU  Var_78    H25  C34  N32  C33   -23.72  30.0  1
 JAU  Var_79    H26  C34  N32  C33  -139.93  30.0  1
 JAU  Var_80    H20  C31  N32  C33    78.82  30.0  1
 JAU  Var_81    H21  C31  N32  C33   -39.16  30.0  1
 JAU  Var_82    H22  C33  N32  C34   175.84  30.0  3
 JAU  Var_83    H23  C33  N32  C34   -64.02  30.0  3
 JAU  Var_84    H24  C33  N32  C34    57.59  30.0  3
 JAU  Var_85    H36  N19  C20  C39   172.26  30.0  1
 JAU  Var_86    H36  N19  C18  N04    -2.07  30.0  2
 JAU  Var_87    H35  N06  C05  N17   168.66  30.0  2
 JAU  Var_88    H36  N19  C18  N17   177.95  30.0  2
 JAU  Var_89    H2   C11  P09  C08    62.18  30.0  3
 JAU  Var_90    H3   C11  P09  C08  -179.01  30.0  3
 JAU  Var_91    H4   C11  P09  C08   -60.35  30.0  3
 JAU  Var_92    H5   C10  P09  C08    63.49  30.0  3
 JAU  Var_93    H6   C10  P09  C08  -177.20  30.0  3
 JAU  Var_94    H7   C10  P09  C08   -57.29  30.0  3
 JAU  Var_95    H5   C10  P09  C11   176.56  30.0  3
 JAU  Var_96    H6   C10  P09  C11   -64.13  30.0  3
 JAU  Var_97    H7   C10  P09  C11    55.78  30.0  3
 JAU  Var_98    H2   C11  P09  C10   -49.91  30.0  3
 JAU  Var_99    H3   C11  P09  C10    68.89  30.0  3
 JAU  Var_100   H4   C11  P09  C10  -172.45  30.0  3
 JAU  Var_101   H2   C11  P09  O12  -174.51  30.0  3
 JAU  Var_102   H3   C11  P09  O12   -55.70  30.0  3
 JAU  Var_103   H4   C11  P09  O12    62.96  30.0  3
 JAU  Var_104   H5   C10  P09  O12   -58.64  30.0  3
 JAU  Var_105   H6   C10  P09  O12    60.67  30.0  3
 JAU  Var_106   H7   C10  P09  O12  -179.42  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
 JAU  chir_01  C28  C27  C36  N29  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
 JAU  plan-1  C02  0.020
 JAU  plan-1  C03  0.020
 JAU  plan-1  C05  0.020
 JAU  plan-1  C18  0.020
 JAU  plan-1  N04  0.020
 JAU  plan-1  N06  0.020
 JAU  plan-1  N17  0.020
 JAU  plan-1  N19  0.020
 JAU  plan-1  H9   0.020
 JAU  plan-1  CL1  0.020
 JAU  plan-2  C14  0.020
 JAU  plan-2  C13  0.020
 JAU  plan-2  C07  0.020
 JAU  plan-2  C08  0.020
 JAU  plan-2  C15  0.020
 JAU  plan-2  C16  0.020
 JAU  plan-2  N06  0.020
 JAU  plan-2  P09  0.020
 JAU  plan-2  H1   0.020
 JAU  plan-2  H8   0.020
 JAU  plan-2  H10  0.020
 JAU  plan-2  H11  0.020
 JAU  plan-3  C20  0.020
 JAU  plan-3  C21  0.020
 JAU  plan-3  C22  0.020
 JAU  plan-3  C24  0.020
 JAU  plan-3  C38  0.020
 JAU  plan-3  C39  0.020
 JAU  plan-3  N19  0.020
 JAU  plan-3  N25  0.020
 JAU  plan-3  CL2  0.020
 JAU  plan-3  H12  0.020
 JAU  plan-3  H33  0.020
 JAU  plan-3  H34  0.020

