# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:14:52 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4COc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
#
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
 FJI  FJI  3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide  ligand  75  44  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJI
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
 FJI  CAH  C  CH2   0  -0.313  -11.2587  -0.7128  -1.2902
 FJI  CBA  C  CH2   0  -0.185  -12.4658  -0.4879  -2.1808
 FJI  OBN  O  O2    0  -0.485  -13.4930   0.2023  -1.5049
 FJI  CBI  C  CH2   0  -0.189  -13.0222   1.4377  -1.0136
 FJI  CBB  C  CH2   0  -0.305  -11.8311   1.2551  -0.0931
 FJI  NAC  N  NT    0  -0.430  -10.7630   0.5585  -0.7906
 FJI  CBG  C  CH2   0  -0.309   -9.5852   0.4205   0.0388
 FJI  CBH  C  CH2   0  -0.255   -8.3379   0.1230  -0.7824
 FJI  NAA  N  NH1   0  -0.655   -7.1878   0.0640   0.0958
 FJI  CAX  C  C     0   0.535   -5.9425  -0.1167  -0.3659
 FJI  OBP  O  O     0  -0.488   -5.6863  -0.2462  -1.5553
 FJI  CBE  C  CR6   0  -0.024   -4.8603  -0.1488   0.6672
 FJI  CAE  C  CR16  0  -0.306   -3.7282  -0.9114   0.4107
 FJI  CBC  C  CR6   0  -0.015   -2.6733  -0.9525   1.3169
 FJI  CAP  C  C     0   0.350   -1.5289  -1.8592   1.0003
 FJI  OBQ  O  O     0  -0.407   -1.7750  -2.8818   0.3811
 FJI  CAG  C  CR16  0  -0.277   -4.9348   0.5812   1.8502
 FJI  CAW  C  CR16  0  -0.281   -3.8837   0.5493   2.7518
 FJI  CAO  C  CR6   0   0.099   -2.7509  -0.2103   2.4947
 FJI  CBD  C  CH2   0  -0.317   -1.6098  -0.2310   3.4588
 FJI  OBO  O  O2    0  -0.468   -0.4571   0.3513   2.8732
 FJI  CAF  C  CR6   0   0.392    0.3257  -0.4227   2.1004
 FJI  CAL  C  CR16  0  -0.471    1.6738  -0.1005   2.1497
 FJI  CAK  C  CR6   0  -0.167   -0.1338  -1.4975   1.3123
 FJI  CAJ  C  CR16  0  -0.257    0.8565  -2.2352   0.6349
 FJI  CAQ  C  CR16  0  -0.336    2.1911  -1.9306   0.6765
 FJI  CAV  C  CR6   0   0.405    2.6279  -0.8308   1.4392
 FJI  NAB  N  NH1   0  -0.795    3.9334  -0.4413   1.5040
 FJI  CAN  C  CR6   0   0.344    5.0589  -1.1487   1.0718
 FJI  CBF  C  CR16  0  -0.370    6.0851  -0.4373   0.4550
 FJI  CAS  C  CR16  0  -0.307    5.1942  -2.5200   1.2790
 FJI  CAU  C  CR16  0  -0.405    6.3350  -3.1730   0.8419
 FJI  CBL  C  CR6   0   0.474    7.3456  -2.4502   0.2486
 FJI  FBR  F  F     0  -0.310    8.4602  -3.0811  -0.1583
 FJI  CAI  C  CR6   0   0.225    7.2533  -1.0759   0.0536
 FJI  NAD  N  NH1   0  -0.757    8.3060  -0.4090  -0.5796
 FJI  CAM  C  C     0   0.530    8.7719   0.8233  -0.2374
 FJI  OBM  O  O     0  -0.454    8.3164   1.4736   0.6848
 FJI  CBK  C  CR6   0  -0.045    9.9034   1.3266  -1.0687
 FJI  CAR  C  CR16  0  -0.265   10.7722   2.2543  -0.4965
 FJI  CAY  C  CR16  0  -0.242   11.8336   2.7617  -1.2283
 FJI  CAZ  C  CR16  0  -0.248   12.0249   2.3637  -2.5457
 FJI  CAT  C  CR16  0  -0.240   11.1525   1.4540  -3.1270
 FJI  CBJ  C  CR16  0  -0.292   10.0970   0.9339  -2.3920
 FJI  H1   H  HCH2  0   0.201  -11.5262  -1.3939  -0.4638
 FJI  H2   H  HCH2  0   0.245  -10.4912  -1.2153  -1.8820
 FJI  H3   H  HCH2  0   0.201  -12.1543   0.0682  -3.0765
 FJI  H4   H  HCH2  0   0.237  -12.8732  -1.4464  -2.5056
 FJI  H5   H  HCH2  0   0.200  -12.7393   2.0986  -1.8451
 FJI  H6   H  HCH2  0   0.237  -13.8433   1.9111  -0.4734
 FJI  H7   H  HCH2  0   0.244  -11.4769   2.2393   0.2227
 FJI  H8   H  HCH2  0   0.199  -12.1470   0.7152   0.8157
 FJI  H10  H  HCH2  0   0.249   -9.4293   1.3661   0.5643
 FJI  H11  H  HCH2  0   0.208   -9.7140  -0.3555   0.8126
 FJI  H12  H  HCH2  0   0.240   -8.4365  -0.8187  -1.3288
 FJI  H13  H  HCH2  0   0.243   -8.1994   0.9136  -1.5222
 FJI  H14  H  HNH1  0   0.409   -7.3540  -0.0059   1.0871
 FJI  H15  H  HCR6  0   0.265   -3.6698  -1.4802  -0.5079
 FJI  H16  H  HCR6  0   0.270   -5.7937   1.2031   2.0691
 FJI  H17  H  HCR6  0   0.270   -3.9441   1.1278   3.6651
 FJI  H18  H  HCH2  0   0.279   -1.8392   0.3702   4.3374
 FJI  H19  H  HCH2  0   0.260   -1.3903  -1.2487   3.8000
 FJI  H20  H  HCR6  0   0.277    1.9847   0.7262   2.7777
 FJI  H21  H  HCR6  0   0.270    0.5430  -3.0644   0.0158
 FJI  H22  H  HCR6  0   0.282    2.8845  -2.5145   0.0894
 FJI  H23  H  HNH1  0   0.410    4.1086   0.4744   1.8871
 FJI  H24  H  HCR6  0   0.289    5.9587   0.6206   0.2750
 FJI  H25  H  HCR6  0   0.291    4.4248  -3.0818   1.7900
 FJI  H26  H  HCR6  0   0.289    6.4519  -4.2380   0.9927
 FJI  H27  H  HNH1  0   0.420    8.8539  -0.9507  -1.2300
 FJI  H28  H  HCR6  0   0.264   10.6229   2.5723   0.5266
 FJI  H29  H  HCR6  0   0.265   12.5105   3.4711  -0.7709
 FJI  H30  H  HCR6  0   0.267   12.8488   2.7669  -3.1198
 FJI  H31  H  HCR6  0   0.267   11.2886   1.1514  -4.1566
 FJI  H32  H  HCR6  0   0.265    9.4166   0.2430  -2.8742

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
 FJI  CBI  OBN  single    1.410  0.020  1.410
 FJI  CBI  CBB  single    1.516  0.020  1.516
 FJI  OBN  CBA  single    1.410  0.020  1.410
 FJI  CBB  NAC  single    1.453  0.020  1.453
 FJI  OBP  CAX  double    1.224  0.020  1.224
 FJI  CBA  CAH  single    1.517  0.020  1.517
 FJI  CBH  CBG  single    1.523  0.020  1.523
 FJI  CBH  NAA  single    1.448  0.020  1.448
 FJI  NAC  CBG  single    1.447  0.020  1.447
 FJI  NAC  CAH  single    1.453  0.020  1.453
 FJI  CAX  NAA  single    1.340  0.020  1.340
 FJI  CAX  CBE  single    1.497  0.020  1.497
 FJI  OBQ  CAP  double    1.221  0.020  1.221
 FJI  CAE  CBE  aromatic  1.389  0.020  1.389
 FJI  CAE  CBC  aromatic  1.391  0.020  1.391
 FJI  CBE  CAG  aromatic  1.392  0.020  1.392
 FJI  CAP  CBC  single    1.494  0.020  1.494
 FJI  CAP  CAK  single    1.475  0.020  1.475
 FJI  CBC  CAO  aromatic  1.394  0.020  1.394
 FJI  CAG  CAW  aromatic  1.385  0.020  1.385
 FJI  CAO  CAW  aromatic  1.388  0.020  1.388
 FJI  CAO  CBD  single    1.494  0.020  1.494
 FJI  CAJ  CAK  aromatic  1.408  0.020  1.408
 FJI  CAJ  CAQ  aromatic  1.370  0.020  1.370
 FJI  CAK  CAF  aromatic  1.410  0.020  1.410
 FJI  CBD  OBO  single    1.418  0.020  1.418
 FJI  CAQ  CAV  aromatic  1.408  0.020  1.408
 FJI  CAF  OBO  single    1.345  0.020  1.345
 FJI  CAF  CAL  aromatic  1.387  0.020  1.387
 FJI  CAV  CAL  aromatic  1.396  0.020  1.396
 FJI  CAV  NAB  single    1.364  0.020  1.364
 FJI  CAS  CAU  aromatic  1.385  0.020  1.385
 FJI  CAS  CAN  aromatic  1.393  0.020  1.393
 FJI  NAB  CAN  single    1.398  0.020  1.398
 FJI  CAU  CBL  aromatic  1.377  0.020  1.377
 FJI  CAN  CBF  aromatic  1.393  0.020  1.393
 FJI  CBL  FBR  single    1.344  0.020  1.344
 FJI  CBL  CAI  aromatic  1.391  0.020  1.391
 FJI  CBF  CAI  aromatic  1.391  0.020  1.391
 FJI  CAI  NAD  single    1.398  0.020  1.398
 FJI  OBM  CAM  double    1.217  0.020  1.217
 FJI  NAD  CAM  single    1.361  0.020  1.361
 FJI  CAM  CBK  single    1.492  0.020  1.492
 FJI  CBJ  CBK  aromatic  1.394  0.020  1.394
 FJI  CBJ  CAT  aromatic  1.387  0.020  1.387
 FJI  CBK  CAR  aromatic  1.394  0.020  1.394
 FJI  CAT  CAZ  aromatic  1.388  0.020  1.388
 FJI  CAR  CAY  aromatic  1.385  0.020  1.385
 FJI  CAZ  CAY  aromatic  1.389  0.020  1.389
 FJI  CAH  H1   single    0.970  0.020  1.090
 FJI  CAH  H2   single    0.970  0.020  1.090
 FJI  CBA  H3   single    0.970  0.020  1.090
 FJI  CBA  H4   single    0.970  0.020  1.090
 FJI  CBI  H5   single    0.970  0.020  1.090
 FJI  CBI  H6   single    0.970  0.020  1.090
 FJI  CBB  H7   single    0.970  0.020  1.090
 FJI  CBB  H8   single    0.970  0.020  1.090
 FJI  CBG  H10  single    0.970  0.020  1.090
 FJI  CBG  H11  single    0.970  0.020  1.090
 FJI  CBH  H12  single    0.970  0.020  1.090
 FJI  CBH  H13  single    0.970  0.020  1.090
 FJI  NAA  H14  single    0.860  0.020  1.020
 FJI  CAE  H15  single    0.930  0.020  1.080
 FJI  CAG  H16  single    0.930  0.020  1.080
 FJI  CAW  H17  single    0.930  0.020  1.080
 FJI  CBD  H18  single    0.970  0.020  1.090
 FJI  CBD  H19  single    0.970  0.020  1.090
 FJI  CAL  H20  single    0.930  0.020  1.080
 FJI  CAJ  H21  single    0.930  0.020  1.080
 FJI  CAQ  H22  single    0.930  0.020  1.080
 FJI  NAB  H23  single    0.860  0.020  1.020
 FJI  CBF  H24  single    0.930  0.020  1.080
 FJI  CAS  H25  single    0.930  0.020  1.080
 FJI  CAU  H26  single    0.930  0.020  1.080
 FJI  NAD  H27  single    0.860  0.020  1.020
 FJI  CAR  H28  single    0.930  0.020  1.080
 FJI  CAY  H29  single    0.930  0.020  1.080
 FJI  CAZ  H30  single    0.930  0.020  1.080
 FJI  CAT  H31  single    0.930  0.020  1.080
 FJI  CBJ  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
 FJI  H2   CAH  H1   106.99  3.000
 FJI  H2   CAH  NAC  110.44  3.000
 FJI  H1   CAH  NAC  111.41  3.000
 FJI  H2   CAH  CBA  108.02  3.000
 FJI  H1   CAH  CBA  109.77  3.000
 FJI  NAC  CAH  CBA  110.10  3.000
 FJI  H4   CBA  H3   107.92  3.000
 FJI  H4   CBA  OBN  107.50  3.000
 FJI  H3   CBA  OBN  110.44  3.000
 FJI  H4   CBA  CAH  109.98  3.000
 FJI  H3   CBA  CAH  109.14  3.000
 FJI  OBN  CBA  CAH  111.77  3.000
 FJI  CBI  OBN  CBA  110.65  3.000
 FJI  H6   CBI  H5   107.90  3.000
 FJI  H6   CBI  CBB  110.06  3.000
 FJI  H5   CBI  CBB  109.24  3.000
 FJI  H6   CBI  OBN  107.54  3.000
 FJI  H5   CBI  OBN  110.42  3.000
 FJI  CBB  CBI  OBN  111.60  3.000
 FJI  H8   CBB  H7   107.19  3.000
 FJI  H8   CBB  NAC  111.79  3.000
 FJI  H7   CBB  NAC  109.40  3.000
 FJI  H8   CBB  CBI  109.51  3.000
 FJI  H7   CBB  CBI  108.76  3.000
 FJI  NAC  CBB  CBI  110.10  3.000
 FJI  CBG  NAC  CBB  111.64  3.000
 FJI  CBG  NAC  CAH  113.04  3.000
 FJI  CBB  NAC  CAH  109.49  3.000
 FJI  H11  CBG  H10  106.73  3.000
 FJI  H11  CBG  CBH  109.66  3.000
 FJI  H10  CBG  CBH  108.15  3.000
 FJI  H11  CBG  NAC  111.96  3.000
 FJI  H10  CBG  NAC  108.01  3.000
 FJI  CBH  CBG  NAC  112.10  3.000
 FJI  H13  CBH  H12  107.26  3.000
 FJI  H13  CBH  NAA  109.86  3.000
 FJI  H12  CBH  NAA  109.85  3.000
 FJI  H13  CBH  CBG  109.14  3.000
 FJI  H12  CBH  CBG  111.34  3.000
 FJI  NAA  CBH  CBG  109.35  3.000
 FJI  H14  NAA  CAX  118.87  3.000
 FJI  H14  NAA  CBH  117.94  3.000
 FJI  CAX  NAA  CBH  122.30  3.000
 FJI  CBE  CAX  OBP  121.16  3.000
 FJI  CBE  CAX  NAA  115.91  3.000
 FJI  OBP  CAX  NAA  122.93  3.000
 FJI  CAG  CBE  CAE  119.25  3.000
 FJI  CAG  CBE  CAX  122.46  3.000
 FJI  CAE  CBE  CAX  118.27  3.000
 FJI  H15  CAE  CBC  119.77  3.000
 FJI  H15  CAE  CBE  119.31  3.000
 FJI  CBC  CAE  CBE  120.92  3.000
 FJI  CAO  CBC  CAP  123.00  3.000
 FJI  CAO  CBC  CAE  119.49  3.000
 FJI  CAP  CBC  CAE  117.43  3.000
 FJI  CAK  CAP  OBQ  120.24  3.000
 FJI  CAK  CAP  CBC  122.08  3.000
 FJI  OBQ  CAP  CBC  117.49  3.000
 FJI  H16  CAG  CAW  118.92  3.000
 FJI  H16  CAG  CBE  121.03  3.000
 FJI  CAW  CAG  CBE  120.03  3.000
 FJI  H17  CAW  CAO  119.61  3.000
 FJI  H17  CAW  CAG  119.63  3.000
 FJI  CAO  CAW  CAG  120.75  3.000
 FJI  CBD  CAO  CAW  120.76  3.000
 FJI  CBD  CAO  CBC  119.69  3.000
 FJI  CAW  CAO  CBC  119.55  3.000
 FJI  H19  CBD  H18  107.69  3.000
 FJI  H19  CBD  OBO  110.32  3.000
 FJI  H18  CBD  OBO  106.12  3.000
 FJI  H19  CBD  CAO  111.52  3.000
 FJI  H18  CBD  CAO  110.62  3.000
 FJI  OBO  CBD  CAO  110.41  3.000
 FJI  CAF  OBO  CBD  118.30  3.000
 FJI  CAK  CAF  CAL  120.92  3.000
 FJI  CAL  CAF  OBO  114.30  3.000
 FJI  CAK  CAF  OBO  124.77  3.000
 FJI  H20  CAL  CAV  119.87  3.000
 FJI  H20  CAL  CAF  118.47  3.000
 FJI  CAV  CAL  CAF  121.65  3.000
 FJI  CAJ  CAK  CAF  116.04  3.000
 FJI  CAF  CAK  CAP  127.85  3.000
 FJI  CAJ  CAK  CAP  115.78  3.000
 FJI  H21  CAJ  CAQ  118.06  3.000
 FJI  H21  CAJ  CAK  118.24  3.000
 FJI  CAQ  CAJ  CAK  123.65  3.000
 FJI  H22  CAQ  CAV  121.17  3.000
 FJI  H22  CAQ  CAJ  119.27  3.000
 FJI  CAV  CAQ  CAJ  119.51  3.000
 FJI  NAB  CAV  CAQ  123.08  3.000
 FJI  NAB  CAV  CAL  118.73  3.000
 FJI  CAQ  CAV  CAL  118.19  3.000
 FJI  H23  NAB  CAN  115.94  3.000
 FJI  H23  NAB  CAV  116.35  3.000
 FJI  CAN  NAB  CAV  127.69  3.000
 FJI  CAS  CAN  CBF  119.80  3.000
 FJI  CBF  CAN  NAB  118.14  3.000
 FJI  CAS  CAN  NAB  122.02  3.000
 FJI  H24  CBF  CAI  119.99  3.000
 FJI  H24  CBF  CAN  119.19  3.000
 FJI  CAI  CBF  CAN  120.81  3.000
 FJI  H25  CAS  CAU  119.36  3.000
 FJI  H25  CAS  CAN  120.84  3.000
 FJI  CAU  CAS  CAN  119.80  3.000
 FJI  H26  CAU  CBL  119.84  3.000
 FJI  H26  CAU  CAS  120.60  3.000
 FJI  CBL  CAU  CAS  119.53  3.000
 FJI  CAI  CBL  FBR  118.45  3.000
 FJI  CAI  CBL  CAU  122.02  3.000
 FJI  FBR  CBL  CAU  119.52  3.000
 FJI  NAD  CAI  CBL  119.00  3.000
 FJI  NAD  CAI  CBF  122.97  3.000
 FJI  CBL  CAI  CBF  117.97  3.000
 FJI  H27  NAD  CAM  117.55  3.000
 FJI  H27  NAD  CAI  116.43  3.000
 FJI  CAM  NAD  CAI  125.16  3.000
 FJI  CBK  CAM  OBM  121.74  3.000
 FJI  CBK  CAM  NAD  115.15  3.000
 FJI  OBM  CAM  NAD  123.11  3.000
 FJI  CBJ  CBK  CAR  119.38  3.000
 FJI  CAR  CBK  CAM  117.95  3.000
 FJI  CBJ  CBK  CAM  122.65  3.000
 FJI  H28  CAR  CAY  119.84  3.000
 FJI  H28  CAR  CBK  119.86  3.000
 FJI  CAY  CAR  CBK  120.29  3.000
 FJI  H29  CAY  CAZ  120.16  3.000
 FJI  H29  CAY  CAR  119.74  3.000
 FJI  CAZ  CAY  CAR  120.09  3.000
 FJI  H30  CAZ  CAT  120.04  3.000
 FJI  H30  CAZ  CAY  120.07  3.000
 FJI  CAT  CAZ  CAY  119.89  3.000
 FJI  H31  CAT  CBJ  119.68  3.000
 FJI  H31  CAT  CAZ  120.19  3.000
 FJI  CBJ  CAT  CAZ  120.13  3.000
 FJI  H32  CBJ  CAT  118.77  3.000
 FJI  H32  CBJ  CBK  121.01  3.000
 FJI  CAT  CBJ  CBK  120.20  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
 FJI  CONST_01  CAO  CAW  CAG  CBE     0.00   0.0  0
 FJI  CONST_02  CAW  CAG  CBE  CAE     0.00   0.0  0
 FJI  CONST_03  CAG  CBE  CAE  CBC     0.00   0.0  0
 FJI  CONST_04  CAQ  CAV  CAL  CAF     0.00   0.0  0
 FJI  CONST_05  CAJ  CAQ  CAV  CAL     0.00   0.0  0
 FJI  CONST_06  CAV  CAQ  CAJ  CAK     0.00   0.0  0
 FJI  CONST_07  CBL  CAU  CAS  CAN     0.00   0.0  0
 FJI  CONST_08  CBL  CAI  CBF  CAN     0.00   0.0  0
 FJI  CONST_09  CAU  CAS  CAN  CBF     0.00   0.0  0
 FJI  CONST_10  CAU  CBL  CAI  CBF     0.00   0.0  0
 FJI  CONST_11  CAI  CBL  CAU  CAS     0.00   0.0  0
 FJI  CONST_12  CAI  CBF  CAN  CAS     0.00   0.0  0
 FJI  CONST_13  CAZ  CAT  CBJ  CBK     0.00   0.0  0
 FJI  CONST_14  CAZ  CAY  CAR  CBK     0.00   0.0  0
 FJI  CONST_15  CAT  CBJ  CBK  CAR     0.00   0.0  0
 FJI  CONST_16  CAT  CAZ  CAY  CAR     0.00   0.0  0
 FJI  CONST_17  CBJ  CBK  CAR  CAY     0.00   0.0  0
 FJI  CONST_18  CBJ  CAT  CAZ  CAY     0.00   0.0  0
 FJI  CONST_19  CBC  CAE  CBE  CAX   180.00   0.0  0
 FJI  CONST_20  CAW  CAG  CBE  CAX   180.00   0.0  0
 FJI  CONST_21  NAB  CAV  CAL  CAF   180.00   0.0  0
 FJI  CONST_22  NAB  CAV  CAQ  CAJ   180.00   0.0  0
 FJI  CONST_23  CAU  CAS  CAN  NAB   180.00   0.0  0
 FJI  CONST_24  CAI  CBF  CAN  NAB   180.00   0.0  0
 FJI  CONST_25  NAD  CAI  CBF  CAN   180.00   0.0  0
 FJI  CONST_26  FBR  CBL  CAI  CBF   180.00   0.0  0
 FJI  CONST_27  FBR  CBL  CAU  CAS   180.00   0.0  0
 FJI  CONST_28  NAD  CAI  CBL  CAU   180.00   0.0  0
 FJI  CONST_29  CAT  CBJ  CBK  CAM   180.00   0.0  0
 FJI  CONST_30  CAY  CAR  CBK  CAM   180.00   0.0  0
 FJI  CONST_31  H17  CAW  CAG  CBE   180.00   0.0  0
 FJI  CONST_32  H16  CAG  CBE  CAE   180.00   0.0  0
 FJI  CONST_33  H15  CAE  CBE  CAG   180.00   0.0  0
 FJI  CONST_34  H22  CAQ  CAV  CAL   180.00   0.0  0
 FJI  CONST_35  H20  CAL  CAV  CAQ   180.00   0.0  0
 FJI  CONST_36  H21  CAJ  CAQ  CAV   180.00   0.0  0
 FJI  CONST_37  H26  CAU  CAS  CAN   180.00   0.0  0
 FJI  CONST_38  H25  CAS  CAN  CBF   180.00   0.0  0
 FJI  CONST_39  H24  CBF  CAN  CAS   180.00   0.0  0
 FJI  CONST_40  H31  CAT  CBJ  CBK   180.00   0.0  0
 FJI  CONST_41  H29  CAY  CAR  CBK   180.00   0.0  0
 FJI  CONST_42  H32  CBJ  CBK  CAR   180.00   0.0  0
 FJI  CONST_43  H30  CAZ  CAY  CAR   180.00   0.0  0
 FJI  CONST_44  H28  CAR  CAY  CAZ   180.00   0.0  0
 FJI  CONST_45  CBK  CAM  NAD  CAI   180.00   0.0  0
 FJI  CONST_49  CBE  CAX  NAA  CBH   180.00   0.0  0
 FJI  CONST_50  OBM  CAM  NAD  CAI     0.00   0.0  0
 FJI  CONST_51  H14  NAA  CAX  CBE     0.00   0.0  0
 FJI  CONST_52  OBP  CAX  NAA  CBH     0.00   0.0  0
 FJI  Var_01    CBI  CBB  NAC  CAH   -56.71  30.0  1
 FJI  Var_02    CBB  CBI  OBN  CBA   -57.30  30.0  1
 FJI  Var_03    CBB  NAC  CAH  CBA    56.49  30.0  1
 FJI  Var_04    NAC  CBB  CBI  OBN    57.57  30.0  1
 FJI  Var_05    NAC  CAH  CBA  OBN   -57.24  30.0  1
 FJI  Var_06    CAN  NAB  CAV  CAL   167.95  30.0  2
 FJI  Var_07    CAS  CAN  NAB  CAV   -41.13  30.0  2
 FJI  Var_08    H3   CBA  OBN  CBI   -64.54  30.0  1
 FJI  Var_09    CBH  CBG  NAC  CAH    74.76  30.0  3
 FJI  Var_10    CAE  CBE  CAX  NAA   150.28  30.0  2
 FJI  Var_11    CBJ  CBK  CAM  NAD    27.59  30.0  2
 FJI  Var_12    NAA  CBH  CBG  NAC   177.14  30.0  2
 FJI  Var_13    CAX  NAA  CBH  CBG  -176.57  30.0  3

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
 FJI  plan-1  NAB  0.020
 FJI  plan-1  CAN  0.020
 FJI  plan-1  CBF  0.020
 FJI  plan-1  CAS  0.020
 FJI  plan-1  CAU  0.020
 FJI  plan-1  CBL  0.020
 FJI  plan-1  FBR  0.020
 FJI  plan-1  CAI  0.020
 FJI  plan-1  NAD  0.020
 FJI  plan-1  H24  0.020
 FJI  plan-1  H25  0.020
 FJI  plan-1  H26  0.020
 FJI  plan-2  CAX  0.020
 FJI  plan-2  CBE  0.020
 FJI  plan-2  CAE  0.020
 FJI  plan-2  CBC  0.020
 FJI  plan-2  CAP  0.020
 FJI  plan-2  CAG  0.020
 FJI  plan-2  CAW  0.020
 FJI  plan-2  CAO  0.020
 FJI  plan-2  CBD  0.020
 FJI  plan-2  H15  0.020
 FJI  plan-2  H16  0.020
 FJI  plan-2  H17  0.020
 FJI  plan-3  CAP  0.020
 FJI  plan-3  OBO  0.020
 FJI  plan-3  CAF  0.020
 FJI  plan-3  CAL  0.020
 FJI  plan-3  CAK  0.020
 FJI  plan-3  CAJ  0.020
 FJI  plan-3  CAQ  0.020
 FJI  plan-3  CAV  0.020
 FJI  plan-3  NAB  0.020
 FJI  plan-3  H20  0.020
 FJI  plan-3  H21  0.020
 FJI  plan-3  H22  0.020
 FJI  plan-4  CAM  0.020
 FJI  plan-4  CBK  0.020
 FJI  plan-4  CAR  0.020
 FJI  plan-4  CAY  0.020
 FJI  plan-4  CAZ  0.020
 FJI  plan-4  CAT  0.020
 FJI  plan-4  CBJ  0.020
 FJI  plan-4  H28  0.020
 FJI  plan-4  H29  0.020
 FJI  plan-4  H30  0.020
 FJI  plan-4  H31  0.020
 FJI  plan-4  H32  0.020
 FJI  plan-5  CBH  0.020
 FJI  plan-5  NAA  0.020
 FJI  plan-5  CAX  0.020
 FJI  plan-5  OBP  0.020
 FJI  plan-5  CBE  0.020
 FJI  plan-5  H14  0.020
 FJI  plan-6  CAI  0.020
 FJI  plan-6  NAD  0.020
 FJI  plan-6  CAM  0.020
 FJI  plan-6  OBM  0.020
 FJI  plan-6  CBK  0.020
 FJI  plan-6  H27  0.020
 FJI  plan-7  CBC  0.020
 FJI  plan-7  CAP  0.020
 FJI  plan-7  OBQ  0.020
 FJI  plan-7  CAK  0.020

