# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 06:04:52 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F
#
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
 JAY  JAY  (2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one  ligand  77  44  .  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_JAY
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
 JAY  FAS  F  F     0  -0.309  -4.9955   2.7543  -0.7268
 JAY  CAN  C  CR6   0   0.540  -5.6094   1.7624  -1.3955
 JAY  CAO  C  CR16  0  -0.394  -6.7490   2.0965  -2.1022
 JAY  CAP  C  CR16  0  -0.250  -7.4023   1.1141  -2.8290
 JAY  CAQ  C  CR16  0  -0.254  -6.8974  -0.1774  -2.8394
 JAY  CAR  C  CR16  0  -0.272  -5.7543  -0.4807  -2.1148
 JAY  CAL  C  CR6   0  -0.092  -5.0829   0.4779  -1.3576
 JAY  CAH  C  CH1   0  -0.022  -3.7958   0.1262  -0.5932
 JAY  NAG  N  NH1   0  -0.669  -3.6375  -1.2897  -0.4191
 JAY  CAE  C  CR6   0   0.360  -4.5654  -1.8743   0.4003
 JAY  CAD  C  CR16  0  -0.333  -4.9061  -3.2272   0.3137
 JAY  CAC  C  CR16  0  -0.243  -5.8855  -3.7420   1.1412
 JAY  CAB  C  CR16  0  -0.277  -6.5386  -2.9345   2.0724
 JAY  CAA  C  CR16  0  -0.286  -6.1769  -1.6057   2.1836
 JAY  CAF  C  CR6   0  -0.124  -5.1919  -1.0632   1.3602
 JAY  CAJ  C  C     0   0.576  -4.6685   0.2986   1.6178
 JAY  OAK  O  O     0  -0.482  -4.9794   0.9321   2.6179
 JAY  NAI  N  NT    0  -0.503  -3.7406   0.7369   0.7232
 JAY  CAM  C  CH1   0  -0.074  -2.8526   1.8498   1.1008
 JAY  CAT  C  CH2   0  -0.463  -2.0038   1.4894   2.3240
 JAY  CAU  C  CH2   0  -0.280  -0.8976   0.5056   1.9923
 JAY  CAX  C  CH2   0  -0.519  -1.8865   2.2868   0.0008
 JAY  CAW  C  CH2   0  -0.289  -0.7095   1.3439  -0.2326
 JAY  NAV  N  NT    0  -0.422   0.0073   1.0541   0.9957
 JAY  CAY  C  CH2   0  -0.258   1.1359   0.1745   0.7702
 JAY  CAZ  C  CH2   0  -0.337   2.2682   0.8615   0.0119
 JAY  NBA  N  NT    0  -0.492   3.4167  -0.0172  -0.1203
 JAY  CBB  C  C     0   0.564   3.5463  -0.8225  -1.2056
 JAY  OBR  O  O     0  -0.482   2.7008  -0.8632  -2.0895
 JAY  CBC  C  CR6   0  -0.115   4.7593  -1.6654  -1.2343
 JAY  CBN  C  CR16  0  -0.289   5.1033  -2.3693  -2.3859
 JAY  CBO  C  CR16  0  -0.275   6.1860  -3.2289  -2.3881
 JAY  CBP  C  CR16  0  -0.244   6.9215  -3.3997  -1.2159
 JAY  CBQ  C  CR16  0  -0.335   6.5951  -2.7115  -0.0622
 JAY  CBD  C  CR6   0   0.361   5.5126  -1.8280  -0.0644
 JAY  NBE  N  NH1   0  -0.680   5.1150  -1.1448   1.0560
 JAY  CBF  C  CH1   0  -0.024   4.4816   0.1343   0.8461
 JAY  CBG  C  CR6   0  -0.076   5.4709   1.2237   0.4377
 JAY  CBH  C  CR6   0   0.525   6.3997   1.6815   1.3622
 JAY  FBM  F  F     0  -0.315   6.3707   1.1596   2.6043
 JAY  CBI  C  CR16  0  -0.399   7.3468   2.6413   1.0757
 JAY  CBJ  C  CR16  0  -0.248   7.3761   3.1796  -0.2042
 JAY  CBK  C  CR16  0  -0.250   6.4621   2.7540  -1.1559
 JAY  CBL  C  CR16  0  -0.282   5.5177   1.7876  -0.8322
 JAY  H1   H  HCR6  0   0.280  -7.1108   3.1164  -2.0832
 JAY  H2   H  HCR6  0   0.269  -8.2964   1.3616  -3.3853
 JAY  H3   H  HCR6  0   0.263  -7.3903  -0.9526  -3.4100
 JAY  H4   H  HCR6  0   0.255  -5.3839  -1.4957  -2.1442
 JAY  H5   H  HCH1  0   0.307  -2.9579   0.4805  -1.1842
 JAY  H6   H  HNH1  0   0.398  -3.2791  -1.8210  -1.1963
 JAY  H7   H  HCR6  0   0.266  -4.4164  -3.8600  -0.4165
 JAY  H8   H  HCR6  0   0.263  -6.1529  -4.7874   1.0540
 JAY  H9   H  HCR6  0   0.254  -7.3098  -3.3483   2.7079
 JAY  H10  H  HCR6  0   0.255  -6.6487  -0.9728   2.9237
 JAY  H11  H  HCH1  0   0.255  -3.4787   2.7076   1.3533
 JAY  H12  H  HCH2  0   0.232  -1.5534   2.4139   2.6962
 JAY  H13  H  HCH2  0   0.253  -2.6135   1.0942   3.1340
 JAY  H14  H  HCH2  0   0.240  -0.3276   0.2925   2.8995
 JAY  H15  H  HCH2  0   0.195  -1.3323  -0.4554   1.6620
 JAY  H16  H  HCH2  0   0.256  -2.3891   2.4843  -0.9473
 JAY  H17  H  HCH2  0   0.262  -1.4875   3.2515   0.3230
 JAY  H18  H  HCH2  0   0.194  -1.0374   0.4082  -0.7190
 JAY  H19  H  HCH2  0   0.251  -0.0395   1.8315  -0.9425
 JAY  H21  H  HCH2  0   0.238   1.5214  -0.1405   1.7444
 JAY  H22  H  HCH2  0   0.204   0.8447  -0.7444   0.2347
 JAY  H23  H  HCH2  0   0.264   1.9543   1.1792  -0.9808
 JAY  H24  H  HCH2  0   0.258   2.5789   1.7583   0.5513
 JAY  H25  H  HCR6  0   0.257   4.5087  -2.2400  -3.2808
 JAY  H26  H  HCR6  0   0.255   6.4536  -3.7704  -3.2852
 JAY  H27  H  HCR6  0   0.264   7.7670  -4.0755  -1.2047
 JAY  H28  H  HCR6  0   0.266   7.1761  -2.8477   0.8417
 JAY  H29  H  HNH1  0   0.394   5.7260  -1.1949   1.8568
 JAY  H30  H  HCH1  0   0.299   4.0204   0.4202   1.7933
 JAY  H31  H  HCR6  0   0.282   8.0443   2.9627   1.8381
 JAY  H32  H  HCR6  0   0.271   8.1128   3.9330  -0.4487
 JAY  H33  H  HCR6  0   0.265   6.4778   3.1744  -2.1522
 JAY  H34  H  HCR6  0   0.270   4.8034   1.4859  -1.5865

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
 JAY  OAK  CAJ  double    1.224  0.020  1.224
 JAY  CAA  CAB  aromatic  1.382  0.020  1.382
 JAY  CAA  CAF  aromatic  1.394  0.020  1.394
 JAY  CAB  CAC  aromatic  1.395  0.020  1.395
 JAY  CAJ  CAF  single    1.481  0.020  1.481
 JAY  CAJ  NAI  single    1.361  0.020  1.361
 JAY  CAF  CAE  aromatic  1.404  0.020  1.404
 JAY  CAC  CAD  aromatic  1.382  0.020  1.382
 JAY  FBM  CBH  single    1.348  0.020  1.348
 JAY  CBI  CBH  aromatic  1.379  0.020  1.379
 JAY  CBI  CBJ  aromatic  1.389  0.020  1.389
 JAY  CAE  CAD  aromatic  1.398  0.020  1.398
 JAY  CAE  NAG  single    1.369  0.020  1.369
 JAY  CAM  NAI  single    1.473  0.020  1.473
 JAY  CAM  CAT  single    1.532  0.020  1.532
 JAY  CAM  CAX  single    1.528  0.020  1.528
 JAY  NAI  CAH  single    1.452  0.020  1.452
 JAY  CAU  CAT  single    1.517  0.020  1.517
 JAY  CAU  NAV  single    1.454  0.020  1.454
 JAY  CBH  CBG  aromatic  1.388  0.020  1.388
 JAY  CAW  CAX  single    1.526  0.020  1.526
 JAY  CAW  NAV  single    1.451  0.020  1.451
 JAY  CBJ  CBK  aromatic  1.386  0.020  1.386
 JAY  CAR  CAQ  aromatic  1.387  0.020  1.387
 JAY  CAR  CAL  aromatic  1.394  0.020  1.394
 JAY  NAV  CAY  single    1.449  0.020  1.449
 JAY  NAG  CAH  single    1.435  0.020  1.435
 JAY  CAH  CAL  single    1.538  0.020  1.538
 JAY  CAQ  CAP  aromatic  1.387  0.020  1.387
 JAY  CBG  CBF  single    1.527  0.020  1.527
 JAY  CBG  CBL  aromatic  1.390  0.020  1.390
 JAY  CAL  CAN  aromatic  1.389  0.020  1.389
 JAY  CBF  NBE  single    1.443  0.020  1.443
 JAY  CBF  NBA  single    1.446  0.020  1.446
 JAY  CBK  CBL  aromatic  1.389  0.020  1.389
 JAY  NBE  CBD  single    1.371  0.020  1.371
 JAY  CAY  CAZ  single    1.526  0.020  1.526
 JAY  CAZ  NBA  single    1.452  0.020  1.452
 JAY  CAP  CAO  aromatic  1.386  0.020  1.386
 JAY  CAN  CAO  aromatic  1.382  0.020  1.382
 JAY  CAN  FAS  single    1.345  0.020  1.345
 JAY  NBA  CBB  single    1.358  0.020  1.358
 JAY  CBD  CBQ  aromatic  1.397  0.020  1.397
 JAY  CBD  CBC  aromatic  1.401  0.020  1.401
 JAY  CBQ  CBP  aromatic  1.383  0.020  1.383
 JAY  CBB  CBC  single    1.477  0.020  1.477
 JAY  CBB  OBR  double    1.224  0.020  1.224
 JAY  CBC  CBN  aromatic  1.393  0.020  1.393
 JAY  CBP  CBO  aromatic  1.394  0.020  1.394
 JAY  CBN  CBO  aromatic  1.382  0.020  1.382
 JAY  CAO  H1   single    0.930  0.020  1.080
 JAY  CAP  H2   single    0.930  0.020  1.080
 JAY  CAQ  H3   single    0.930  0.020  1.080
 JAY  CAR  H4   single    0.930  0.020  1.080
 JAY  CAH  H5   single    0.970  0.020  1.090
 JAY  NAG  H6   single    0.890  0.020  1.040
 JAY  CAD  H7   single    0.930  0.020  1.080
 JAY  CAC  H8   single    0.930  0.020  1.080
 JAY  CAB  H9   single    0.930  0.020  1.080
 JAY  CAA  H10  single    0.930  0.020  1.080
 JAY  CAM  H11  single    0.970  0.020  1.090
 JAY  CAT  H12  single    0.970  0.020  1.090
 JAY  CAT  H13  single    0.970  0.020  1.090
 JAY  CAU  H14  single    0.970  0.020  1.090
 JAY  CAU  H15  single    0.970  0.020  1.090
 JAY  CAX  H16  single    0.970  0.020  1.090
 JAY  CAX  H17  single    0.970  0.020  1.090
 JAY  CAW  H18  single    0.970  0.020  1.090
 JAY  CAW  H19  single    0.970  0.020  1.090
 JAY  CAY  H21  single    0.970  0.020  1.090
 JAY  CAY  H22  single    0.970  0.020  1.090
 JAY  CAZ  H23  single    0.970  0.020  1.090
 JAY  CAZ  H24  single    0.970  0.020  1.090
 JAY  CBN  H25  single    0.930  0.020  1.080
 JAY  CBO  H26  single    0.930  0.020  1.080
 JAY  CBP  H27  single    0.930  0.020  1.080
 JAY  CBQ  H28  single    0.930  0.020  1.080
 JAY  NBE  H29  single    0.890  0.020  1.040
 JAY  CBF  H30  single    0.970  0.020  1.090
 JAY  CBI  H31  single    0.930  0.020  1.080
 JAY  CBJ  H32  single    0.930  0.020  1.080
 JAY  CBK  H33  single    0.930  0.020  1.080
 JAY  CBL  H34  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
 JAY  CAL  CAN  CAO  123.38  3.000
 JAY  CAO  CAN  FAS  116.91  3.000
 JAY  CAL  CAN  FAS  119.72  3.000
 JAY  H1   CAO  CAP  121.31  3.000
 JAY  H1   CAO  CAN  119.63  3.000
 JAY  CAP  CAO  CAN  119.06  3.000
 JAY  H2   CAP  CAQ  120.68  3.000
 JAY  H2   CAP  CAO  119.81  3.000
 JAY  CAQ  CAP  CAO  119.50  3.000
 JAY  H3   CAQ  CAR  119.64  3.000
 JAY  H3   CAQ  CAP  120.37  3.000
 JAY  CAR  CAQ  CAP  119.99  3.000
 JAY  H4   CAR  CAL  119.70  3.000
 JAY  H4   CAR  CAQ  118.27  3.000
 JAY  CAL  CAR  CAQ  122.03  3.000
 JAY  CAH  CAL  CAR  121.06  3.000
 JAY  CAH  CAL  CAN  122.85  3.000
 JAY  CAR  CAL  CAN  116.02  3.000
 JAY  H5   CAH  NAI  109.09  3.000
 JAY  H5   CAH  NAG  107.64  3.000
 JAY  NAI  CAH  NAG  107.50  3.000
 JAY  H5   CAH  CAL  107.52  3.000
 JAY  NAG  CAH  CAL  112.22  3.000
 JAY  NAI  CAH  CAL  112.72  3.000
 JAY  H6   NAG  CAE  118.53  3.000
 JAY  H6   NAG  CAH  117.78  3.000
 JAY  CAE  NAG  CAH  114.78  3.000
 JAY  CAF  CAE  CAD  119.52  3.000
 JAY  CAD  CAE  NAG  122.78  3.000
 JAY  CAF  CAE  NAG  117.70  3.000
 JAY  H7   CAD  CAC  120.43  3.000
 JAY  H7   CAD  CAE  119.79  3.000
 JAY  CAC  CAD  CAE  119.76  3.000
 JAY  H8   CAC  CAB  119.81  3.000
 JAY  H8   CAC  CAD  119.12  3.000
 JAY  CAB  CAC  CAD  121.07  3.000
 JAY  H9   CAB  CAA  120.48  3.000
 JAY  H9   CAB  CAC  120.31  3.000
 JAY  CAA  CAB  CAC  119.20  3.000
 JAY  H10  CAA  CAF  118.98  3.000
 JAY  H10  CAA  CAB  120.23  3.000
 JAY  CAF  CAA  CAB  120.79  3.000
 JAY  CAJ  CAF  CAA  120.32  3.000
 JAY  CAJ  CAF  CAE  119.49  3.000
 JAY  CAA  CAF  CAE  119.62  3.000
 JAY  NAI  CAJ  OAK  122.91  3.000
 JAY  NAI  CAJ  CAF  114.99  3.000
 JAY  OAK  CAJ  CAF  121.88  3.000
 JAY  CAM  NAI  CAJ  119.06  3.000
 JAY  CAM  NAI  CAH  124.96  3.000
 JAY  CAJ  NAI  CAH  115.74  3.000
 JAY  H11  CAM  CAX  107.73  3.000
 JAY  H11  CAM  CAT  108.54  3.000
 JAY  CAX  CAM  CAT  106.97  3.000
 JAY  H11  CAM  NAI  107.89  3.000
 JAY  CAX  CAM  NAI  114.38  3.000
 JAY  CAT  CAM  NAI  111.16  3.000
 JAY  H13  CAT  H12  106.52  3.000
 JAY  H13  CAT  CAU  109.63  3.000
 JAY  H12  CAT  CAU  108.81  3.000
 JAY  H13  CAT  CAM  111.67  3.000
 JAY  H12  CAT  CAM  107.52  3.000
 JAY  CAU  CAT  CAM  112.45  3.000
 JAY  H15  CAU  H14  106.48  3.000
 JAY  H15  CAU  NAV  111.60  3.000
 JAY  H14  CAU  NAV  108.56  3.000
 JAY  H15  CAU  CAT  110.02  3.000
 JAY  H14  CAU  CAT  108.99  3.000
 JAY  NAV  CAU  CAT  111.05  3.000
 JAY  H17  CAX  H16  105.34  3.000
 JAY  H17  CAX  CAW  108.00  3.000
 JAY  H16  CAX  CAW  109.52  3.000
 JAY  H17  CAX  CAM  105.73  3.000
 JAY  H16  CAX  CAM  112.72  3.000
 JAY  CAW  CAX  CAM  114.91  3.000
 JAY  H19  CAW  H18  105.93  3.000
 JAY  H19  CAW  NAV  109.67  3.000
 JAY  H18  CAW  NAV  110.50  3.000
 JAY  H19  CAW  CAX  107.28  3.000
 JAY  H18  CAW  CAX  111.21  3.000
 JAY  NAV  CAW  CAX  112.01  3.000
 JAY  CAY  NAV  CAW  111.98  3.000
 JAY  CAY  NAV  CAU  111.26  3.000
 JAY  CAW  NAV  CAU  110.37  3.000
 JAY  H22  CAY  H21  106.59  3.000
 JAY  H22  CAY  CAZ  109.26  3.000
 JAY  H21  CAY  CAZ  108.09  3.000
 JAY  H22  CAY  NAV  112.08  3.000
 JAY  H21  CAY  NAV  108.11  3.000
 JAY  CAZ  CAY  NAV  112.46  3.000
 JAY  H24  CAZ  H23  107.04  3.000
 JAY  H24  CAZ  NBA  108.48  3.000
 JAY  H23  CAZ  NBA  108.76  3.000
 JAY  H24  CAZ  CAY  109.60  3.000
 JAY  H23  CAZ  CAY  111.75  3.000
 JAY  NBA  CAZ  CAY  111.08  3.000
 JAY  CBF  NBA  CBB  121.74  3.000
 JAY  CBB  NBA  CAZ  120.48  3.000
 JAY  CBF  NBA  CAZ  117.27  3.000
 JAY  CBC  CBB  OBR  122.28  3.000
 JAY  OBR  CBB  NBA  122.08  3.000
 JAY  CBC  CBB  NBA  115.62  3.000
 JAY  CBD  CBC  CBN  119.93  3.000
 JAY  CBN  CBC  CBB  120.48  3.000
 JAY  CBD  CBC  CBB  119.44  3.000
 JAY  H25  CBN  CBO  120.21  3.000
 JAY  H25  CBN  CBC  119.19  3.000
 JAY  CBO  CBN  CBC  120.60  3.000
 JAY  H26  CBO  CBP  120.36  3.000
 JAY  H26  CBO  CBN  120.43  3.000
 JAY  CBP  CBO  CBN  119.20  3.000
 JAY  H27  CBP  CBQ  119.11  3.000
 JAY  H27  CBP  CBO  119.82  3.000
 JAY  CBQ  CBP  CBO  121.06  3.000
 JAY  H28  CBQ  CBD  119.76  3.000
 JAY  H28  CBQ  CBP  120.47  3.000
 JAY  CBD  CBQ  CBP  119.76  3.000
 JAY  NBE  CBD  CBQ  122.58  3.000
 JAY  CBQ  CBD  CBC  119.42  3.000
 JAY  NBE  CBD  CBC  117.94  3.000
 JAY  H29  NBE  CBF  115.18  3.000
 JAY  H29  NBE  CBD  116.64  3.000
 JAY  CBF  NBE  CBD  116.76  3.000
 JAY  H30  CBF  CBG  108.59  3.000
 JAY  H30  CBF  NBE  106.95  3.000
 JAY  CBG  CBF  NBE  112.77  3.000
 JAY  H30  CBF  NBA  107.23  3.000
 JAY  NBE  CBF  NBA  109.13  3.000
 JAY  CBG  CBF  NBA  111.90  3.000
 JAY  CBL  CBG  CBH  116.87  3.000
 JAY  CBL  CBG  CBF  123.74  3.000
 JAY  CBH  CBG  CBF  119.38  3.000
 JAY  CBI  CBH  FBM  118.42  3.000
 JAY  CBI  CBH  CBG  123.43  3.000
 JAY  FBM  CBH  CBG  118.15  3.000
 JAY  H31  CBI  CBJ  121.37  3.000
 JAY  H31  CBI  CBH  120.21  3.000
 JAY  CBJ  CBI  CBH  118.42  3.000
 JAY  H32  CBJ  CBK  120.50  3.000
 JAY  H32  CBJ  CBI  119.52  3.000
 JAY  CBK  CBJ  CBI  119.98  3.000
 JAY  H33  CBK  CBL  119.66  3.000
 JAY  H33  CBK  CBJ  120.23  3.000
 JAY  CBL  CBK  CBJ  120.11  3.000
 JAY  H34  CBL  CBK  118.71  3.000
 JAY  H34  CBL  CBG  120.10  3.000
 JAY  CBK  CBL  CBG  121.18  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
 JAY  CONST_01  CAQ  CAR  CAL  CAN     0.00   0.0  0
 JAY  CONST_02  CAQ  CAP  CAO  CAN     0.00   0.0  0
 JAY  CONST_03  CAR  CAQ  CAP  CAO     0.00   0.0  0
 JAY  CONST_04  CAR  CAL  CAN  CAO     0.00   0.0  0
 JAY  CONST_05  CAL  CAR  CAQ  CAP     0.00   0.0  0
 JAY  CONST_06  CAL  CAN  CAO  CAP     0.00   0.0  0
 JAY  CONST_07  CAB  CAA  CAF  CAE     0.00   0.0  0
 JAY  CONST_08  CAB  CAC  CAD  CAE     0.00   0.0  0
 JAY  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 JAY  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 JAY  CONST_11  CAF  CAA  CAB  CAC     0.00   0.0  0
 JAY  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 JAY  CONST_13  CBP  CBQ  CBD  CBC     0.00   0.0  0
 JAY  CONST_14  CBP  CBO  CBN  CBC     0.00   0.0  0
 JAY  CONST_15  CBQ  CBD  CBC  CBN     0.00   0.0  0
 JAY  CONST_16  CBQ  CBP  CBO  CBN     0.00   0.0  0
 JAY  CONST_17  CBD  CBQ  CBP  CBO     0.00   0.0  0
 JAY  CONST_18  CBD  CBC  CBN  CBO     0.00   0.0  0
 JAY  CONST_19  CBJ  CBI  CBH  CBG     0.00   0.0  0
 JAY  CONST_20  CBJ  CBK  CBL  CBG     0.00   0.0  0
 JAY  CONST_21  CBK  CBJ  CBI  CBH     0.00   0.0  0
 JAY  CONST_22  CBK  CBL  CBG  CBH     0.00   0.0  0
 JAY  CONST_23  CBL  CBG  CBH  CBI     0.00   0.0  0
 JAY  CONST_24  CBL  CBK  CBJ  CBI     0.00   0.0  0
 JAY  CONST_25  CAH  CAL  CAN  CAO   180.00   0.0  0
 JAY  CONST_26  CAH  CAL  CAR  CAQ   180.00   0.0  0
 JAY  CONST_27  CBI  CBH  CBG  CBF   180.00   0.0  0
 JAY  CONST_28  CBK  CBL  CBG  CBF   180.00   0.0  0
 JAY  CONST_31  CBF  NBA  CBB  CBC     0.00   0.0  0
 JAY  CONST_32  CAR  CAL  CAN  FAS   180.00   0.0  0
 JAY  CONST_33  CAH  CAL  CAN  FAS     0.00   0.0  0
 JAY  CONST_34  CAP  CAO  CAN  FAS   180.00   0.0  0
 JAY  CONST_35  FBM  CBH  CBG  CBF     0.00   0.0  0
 JAY  CONST_36  CBJ  CBI  CBH  FBM   180.00   0.0  0
 JAY  CONST_37  CBL  CBG  CBH  FBM   180.00   0.0  0
 JAY  CONST_39  CAM  NAI  CAJ  OAK     0.00   0.0  0
 JAY  CONST_40  CBC  CBB  NBA  CAZ   180.00   0.0  0
 JAY  CONST_41  CBF  NBA  CBB  OBR   180.00   0.0  0
 JAY  CONST_42  H4   CAR  CAL  CAN   180.00   0.0  0
 JAY  CONST_43  H2   CAP  CAO  CAN   180.00   0.0  0
 JAY  CONST_44  H3   CAQ  CAP  CAO   180.00   0.0  0
 JAY  CONST_45  H1   CAO  CAP  CAQ   180.00   0.0  0
 JAY  CONST_46  H7   CAD  CAE  NAG     0.00   0.0  0
 JAY  CONST_47  H10  CAA  CAF  CAE   180.00   0.0  0
 JAY  CONST_48  H8   CAC  CAD  CAE   180.00   0.0  0
 JAY  CONST_49  H9   CAB  CAC  CAD   180.00   0.0  0
 JAY  CONST_50  H25  CBN  CBC  CBB     0.00   0.0  0
 JAY  CONST_51  H28  CBQ  CBD  CBC   180.00   0.0  0
 JAY  CONST_52  H26  CBO  CBN  CBC   180.00   0.0  0
 JAY  CONST_53  H27  CBP  CBO  CBN   180.00   0.0  0
 JAY  CONST_54  H34  CBL  CBG  CBF     0.00   0.0  0
 JAY  CONST_55  H31  CBI  CBH  CBG   180.00   0.0  0
 JAY  CONST_56  H33  CBK  CBL  CBG   180.00   0.0  0
 JAY  CONST_57  H32  CBJ  CBI  CBH   180.00   0.0  0
 JAY  CONST_58  OBR  CBB  NBA  CAZ     0.00   0.0  0
 JAY  Var_01    CAF  CAE  NAG  CAH   -24.59  30.0  1
 JAY  Var_02    NAI  CAJ  CAF  CAE    10.69  30.0  1
 JAY  Var_03    NAV  CAU  CAT  CAM    60.21  30.0  1
 JAY  Var_04    NAV  CAW  CAX  CAM   -52.49  30.0  1
 JAY  Var_05    CAW  NAV  CAU  CAT   -60.60  30.0  1
 JAY  Var_06    CAX  CAW  NAV  CAU    56.29  30.0  1
 JAY  Var_07    CBD  CBC  CBB  NBA    14.61  30.0  1
 JAY  Var_08    CBF  NBE  CBD  CBC   -31.67  30.0  1
 JAY  Var_09    CAZ  CAY  NAV  CAU  -165.51  30.0  3
 JAY  Var_10    NBA  CAZ  CAY  NAV   176.23  30.0  3
 JAY  Var_11    CBF  NBA  CAZ  CAY   -96.70  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
 JAY  chir_01  CAH  NAI  NAG  CAL  negativ
 JAY  chir_02  CAM  NAI  CAT  CAX  negativ
 JAY  chir_03  CBF  CBG  NBE  NBA  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
 JAY  plan-1  FAS  0.020
 JAY  plan-1  CAN  0.020
 JAY  plan-1  CAO  0.020
 JAY  plan-1  CAP  0.020
 JAY  plan-1  CAQ  0.020
 JAY  plan-1  CAR  0.020
 JAY  plan-1  CAL  0.020
 JAY  plan-1  CAH  0.020
 JAY  plan-1  H1   0.020
 JAY  plan-1  H2   0.020
 JAY  plan-1  H3   0.020
 JAY  plan-1  H4   0.020
 JAY  plan-2  NAG  0.020
 JAY  plan-2  CAE  0.020
 JAY  plan-2  CAD  0.020
 JAY  plan-2  CAC  0.020
 JAY  plan-2  CAB  0.020
 JAY  plan-2  CAA  0.020
 JAY  plan-2  CAF  0.020
 JAY  plan-2  CAJ  0.020
 JAY  plan-2  H7   0.020
 JAY  plan-2  H8   0.020
 JAY  plan-2  H9   0.020
 JAY  plan-2  H10  0.020
 JAY  plan-3  CBB  0.020
 JAY  plan-3  CBC  0.020
 JAY  plan-3  CBN  0.020
 JAY  plan-3  CBO  0.020
 JAY  plan-3  CBP  0.020
 JAY  plan-3  CBQ  0.020
 JAY  plan-3  CBD  0.020
 JAY  plan-3  NBE  0.020
 JAY  plan-3  H25  0.020
 JAY  plan-3  H26  0.020
 JAY  plan-3  H27  0.020
 JAY  plan-3  H28  0.020
 JAY  plan-4  CBF  0.020
 JAY  plan-4  CBG  0.020
 JAY  plan-4  CBH  0.020
 JAY  plan-4  FBM  0.020
 JAY  plan-4  CBI  0.020
 JAY  plan-4  CBJ  0.020
 JAY  plan-4  CBK  0.020
 JAY  plan-4  CBL  0.020
 JAY  plan-4  H31  0.020
 JAY  plan-4  H32  0.020
 JAY  plan-4  H33  0.020
 JAY  plan-4  H34  0.020
 JAY  plan-5  CAH  0.020
 JAY  plan-5  CAF  0.020
 JAY  plan-5  CAJ  0.020
 JAY  plan-5  OAK  0.020
 JAY  plan-5  NAI  0.020
 JAY  plan-5  CAM  0.020
 JAY  plan-6  CAZ  0.020
 JAY  plan-6  NBA  0.020
 JAY  plan-6  CBB  0.020
 JAY  plan-6  OBR  0.020
 JAY  plan-6  CBC  0.020
 JAY  plan-6  CBF  0.020

