# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:21:31 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: [1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-(hydroxymethyl)phenyl]carbamoyl]-3-ethanoyl-indolizin-7-yl] ~{N},~{N}-dimethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O
#
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
 JE9  JE9  "3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate"  ligand  64  38  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JE9
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
 JE9  CBE  C  CH2   0  -0.483   -5.9845  11.7357   2.0111
 JE9  CBF  C  CH2   0  -0.500   -6.7195  12.5224   3.0511
 JE9  CBD  C  CH1   0  -0.091   -7.0901  11.1002   2.7879
 JE9  NBB  N  NR5   0  -0.288   -8.3251  10.8279   2.1243
 JE9  CBC  C  CR15  0   0.047   -9.5256  11.3641   2.3949
 JE9  NBA  N  N     0  -0.271   -8.3903   9.8932   1.1768
 JE9  CAZ  C  CR15  0  -0.083   -9.6590   9.8326   0.8301
 JE9  CAX  C  CR5   0  -0.144  -10.4429  10.7493   1.5656
 JE9  CAT  C  CR6   0  -0.115  -11.8654  11.0677   1.4651
 JE9  CAS  C  CR6   0   0.480  -12.8093  10.1223   1.0919
 JE9  FAY  F  F     0  -0.297  -12.4166   8.8605   0.8768
 JE9  CAU  C  CR16  0  -0.387  -12.3333  12.3509   1.7631
 JE9  CAV  C  CR6   0   0.082  -13.6792  12.6755   1.7020
 JE9  CBG  C  CH2   0  -0.207  -14.1493  14.0487   2.0945
 JE9  OBH  O  OH1   0  -0.661  -15.1124  14.5009   1.1720
 JE9  CAW  C  CR16  0  -0.348  -14.5859  11.7098   1.2781
 JE9  CAR  C  CR6   0   0.207  -14.1588  10.4277   0.9625
 JE9  NAQ  N  NH1   0  -0.764  -15.0849   9.4479   0.5744
 JE9  CAO  C  C     0   0.481  -15.0172   8.7973  -0.6257
 JE9  OAP  O  O     0  -0.464  -14.1038   8.9875  -1.4130
 JE9  CAI  C  CR5   0  -0.125  -16.1116   7.8647  -0.8937
 JE9  CAF  C  CR56  0   0.469  -16.3275   7.2155  -2.1241
 JE9  CAA  C  CR16  0  -0.486  -15.6515   7.2389  -3.3552
 JE9  CAH  C  CR15  0  -0.387  -17.1209   7.4308  -0.0309
 JE9  CAG  C  CR5   0   0.241  -17.9510   6.5511  -0.6966
 JE9  CAJ  C  C     0   0.355  -19.1312   5.8785  -0.1889
 JE9  OAL  O  O     0  -0.420  -19.8119   5.1333  -0.8757
 JE9  CAK  C  CH3   0  -0.798  -19.4820   6.1583   1.2499
 JE9  NAE  N  N     0  -0.623  -17.4516   6.4259  -1.9900
 JE9  CAD  C  CR16  0   0.019  -17.9202   5.6724  -3.0246
 JE9  CAC  C  CR16  0  -0.420  -17.2783   5.6830  -4.2192
 JE9  CAB  C  CR6   0   0.515  -16.1273   6.4809  -4.3834
 JE9  OAM  O  O2    0  -0.518  -15.5181   6.5592  -5.6032
 JE9  CAN  C  C     0   0.739  -14.8655   5.4510  -6.0552
 JE9  OBJ  O  O     0  -0.491  -14.7047   4.4746  -5.3588
 JE9  NBI  N  NT    0  -0.477  -14.4537   5.6106  -7.3207
 JE9  CBL  C  CH3   0  -0.515  -14.6013   6.8527  -8.0569
 JE9  CBK  C  CH3   0  -0.519  -13.5868   4.6085  -7.9077
 JE9  H1   H  HCH2  0   0.265   -4.9766  11.4040   2.2201
 JE9  H2   H  HCH2  0   0.264   -6.1772  11.9743   0.9734
 JE9  H3   H  HCH2  0   0.268   -6.2291  12.7380   3.9906
 JE9  H4   H  HCH2  0   0.268   -7.3956  13.2960   2.7108
 JE9  H5   H  HCH1  0   0.285   -6.8252  10.3609   3.5353
 JE9  H6   H  HCR5  0   0.296   -9.6508  12.1246   3.1493
 JE9  H7   H  HCR5  0   0.258   -9.9719   9.1548   0.0515
 JE9  H8   H  HCR6  0   0.257  -11.6170  13.1158   2.0388
 JE9  H9   H  HCH2  0   0.213  -13.2844  14.7221   2.1458
 JE9  H10  H  HCH2  0   0.221  -14.5653  13.9995   3.1088
 JE9  H11  H  HOH1  0   0.457  -15.5703  15.2525   1.5598
 JE9  H12  H  HCR6  0   0.267  -15.6393  11.9438   1.1862
 JE9  H13  H  HNH1  0   0.417  -15.9638   9.4585   1.0680
 JE9  H14  H  HCR6  0   0.294  -14.7716   7.8537  -3.4650
 JE9  H15  H  HCR5  0   0.280  -17.2526   7.7096   1.0038
 JE9  H16  H  HCH3  0   0.269  -20.3744   5.6027   1.5286
 JE9  H17  H  HCH3  0   0.267  -18.6677   5.8704   1.9160
 JE9  H18  H  HCH3  0   0.267  -19.6682   7.2215   1.4078
 JE9  H19  H  HCR6  0   0.332  -18.8052   5.0885  -2.8419
 JE9  H20  H  HCR6  0   0.299  -17.6719   5.0895  -5.0319
 JE9  H21  H  HCH3  0   0.260  -15.5554   7.3288  -7.8530
 JE9  H22  H  HCH3  0   0.243  -13.7981   7.5586  -7.8341
 JE9  H23  H  HCH3  0   0.249  -14.5661   6.6265  -9.1206
 JE9  H24  H  HCH3  0   0.260  -13.7020   3.6551  -7.4026
 JE9  H25  H  HCH3  0   0.247  -13.8507   4.4754  -8.9558
 JE9  H26  H  HCH3  0   0.241  -12.5378   4.9087  -7.8542

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
 JE9  CBL  NBI  single    1.451  0.020  1.451
 JE9  CBK  NBI  single    1.449  0.020  1.449
 JE9  NBI  CAN  single    1.340  0.020  1.340
 JE9  CAN  OAM  single    1.363  0.020  1.363
 JE9  CAN  OBJ  double    1.210  0.020  1.210
 JE9  OAM  CAB  single    1.366  0.020  1.366
 JE9  CAB  CAC  aromatic  1.410  0.020  1.410
 JE9  CAB  CAA  aromatic  1.363  0.020  1.363
 JE9  CAC  CAD  aromatic  1.356  0.020  1.356
 JE9  CAA  CAF  aromatic  1.405  0.020  1.405
 JE9  CAD  NAE  aromatic  1.363  0.020  1.363
 JE9  CAF  NAE  aromatic  1.380  0.020  1.380
 JE9  CAF  CAI  aromatic  1.408  0.020  1.408
 JE9  NAE  CAG  aromatic  1.392  0.020  1.392
 JE9  OAP  CAO  double    1.221  0.020  1.221
 JE9  CAI  CAO  single    1.463  0.020  1.463
 JE9  CAI  CAH  aromatic  1.397  0.020  1.397
 JE9  CAO  NAQ  single    1.367  0.020  1.367
 JE9  CAG  CAH  aromatic  1.381  0.020  1.381
 JE9  CAG  CAJ  single    1.450  0.020  1.450
 JE9  OAL  CAJ  double    1.221  0.020  1.221
 JE9  CAJ  CAK  single    1.507  0.020  1.507
 JE9  NAQ  CAR  single    1.403  0.020  1.403
 JE9  FAY  CAS  single    1.339  0.020  1.339
 JE9  CAR  CAS  aromatic  1.390  0.020  1.390
 JE9  CAR  CAW  aromatic  1.388  0.020  1.388
 JE9  CAS  CAT  aromatic  1.387  0.020  1.387
 JE9  CAW  CAV  aromatic  1.391  0.020  1.391
 JE9  CAT  CAX  single    1.461  0.020  1.461
 JE9  CAT  CAU  aromatic  1.398  0.020  1.398
 JE9  CAZ  CAX  aromatic  1.413  0.020  1.413
 JE9  CAZ  NBA  aromatic  1.317  0.020  1.317
 JE9  OBH  CBG  single    1.408  0.020  1.408
 JE9  CAX  CBC  aromatic  1.381  0.020  1.381
 JE9  CBE  CBD  single    1.493  0.020  1.493
 JE9  CBE  CBF  single    1.497  0.020  1.497
 JE9  CAV  CAU  aromatic  1.386  0.020  1.386
 JE9  CAV  CBG  single    1.504  0.020  1.504
 JE9  NBA  NBB  aromatic  1.333  0.020  1.333
 JE9  CBC  NBB  aromatic  1.342  0.020  1.342
 JE9  NBB  CBD  single    1.428  0.020  1.428
 JE9  CBD  CBF  single    1.493  0.020  1.493
 JE9  CBE  H1   single    0.970  0.020  1.090
 JE9  CBE  H2   single    0.970  0.020  1.090
 JE9  CBF  H3   single    0.970  0.020  1.090
 JE9  CBF  H4   single    0.970  0.020  1.090
 JE9  CBD  H5   single    0.970  0.020  1.090
 JE9  CBC  H6   single    0.930  0.020  1.080
 JE9  CAZ  H7   single    0.930  0.020  1.080
 JE9  CAU  H8   single    0.930  0.020  1.080
 JE9  CBG  H9   single    0.970  0.020  1.090
 JE9  CBG  H10  single    0.970  0.020  1.090
 JE9  OBH  H11  single    0.850  0.020  0.980
 JE9  CAW  H12  single    0.930  0.020  1.080
 JE9  NAQ  H13  single    0.890  0.020  1.040
 JE9  CAA  H14  single    0.930  0.020  1.080
 JE9  CAH  H15  single    0.930  0.020  1.080
 JE9  CAK  H16  single    0.970  0.020  1.090
 JE9  CAK  H17  single    0.970  0.020  1.090
 JE9  CAK  H18  single    0.970  0.020  1.090
 JE9  CAD  H19  single    0.930  0.020  1.080
 JE9  CAC  H20  single    0.930  0.020  1.080
 JE9  CBL  H21  single    0.970  0.020  1.090
 JE9  CBL  H22  single    0.970  0.020  1.090
 JE9  CBL  H23  single    0.970  0.020  1.090
 JE9  CBK  H24  single    0.970  0.020  1.090
 JE9  CBK  H25  single    0.970  0.020  1.090
 JE9  CBK  H26  single    0.970  0.020  1.090

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
 JE9  H2   CBE  H1   114.77  3.000
 JE9  H2   CBE  CBD  117.45  3.000
 JE9  H1   CBE  CBD  117.32  3.000
 JE9  H2   CBE  CBF  117.57  3.000
 JE9  H1   CBE  CBF  118.98  3.000
 JE9  CBD  CBE  CBF   59.91  3.000
 JE9  H4   CBF  H3   114.45  3.000
 JE9  H4   CBF  CBD  118.06  3.000
 JE9  H3   CBF  CBD  117.10  3.000
 JE9  H4   CBF  CBE  117.64  3.000
 JE9  H3   CBF  CBE  119.06  3.000
 JE9  CBD  CBF  CBE   59.92  3.000
 JE9  H5   CBD  NBB  113.68  3.000
 JE9  H5   CBD  CBF  117.87  3.000
 JE9  NBB  CBD  CBF  118.56  3.000
 JE9  H5   CBD  CBE  117.90  3.000
 JE9  CBF  CBD  CBE   60.17  3.000
 JE9  NBB  CBD  CBE  118.66  3.000
 JE9  NBA  NBB  CBC  112.32  3.000
 JE9  CBC  NBB  CBD  127.12  3.000
 JE9  NBA  NBB  CBD  120.43  3.000
 JE9  H6   CBC  CAX  131.06  3.000
 JE9  H6   CBC  NBB  121.77  3.000
 JE9  CAX  CBC  NBB  107.16  3.000
 JE9  CAZ  NBA  NBB  105.47  3.000
 JE9  H7   CAZ  CAX  128.50  3.000
 JE9  H7   CAZ  NBA  119.90  3.000
 JE9  CAX  CAZ  NBA  111.57  3.000
 JE9  CAT  CAX  CAZ  130.23  3.000
 JE9  CAZ  CAX  CBC  103.47  3.000
 JE9  CAT  CAX  CBC  126.22  3.000
 JE9  CAU  CAT  CAS  117.08  3.000
 JE9  CAU  CAT  CAX  120.74  3.000
 JE9  CAS  CAT  CAX  122.17  3.000
 JE9  CAR  CAS  FAY  118.49  3.000
 JE9  CAR  CAS  CAT  122.42  3.000
 JE9  FAY  CAS  CAT  119.08  3.000
 JE9  H8   CAU  CAV  119.20  3.000
 JE9  H8   CAU  CAT  118.75  3.000
 JE9  CAV  CAU  CAT  122.05  3.000
 JE9  CAW  CAV  CBG  120.66  3.000
 JE9  CBG  CAV  CAU  120.40  3.000
 JE9  CAW  CAV  CAU  118.94  3.000
 JE9  H10  CBG  H9   106.44  3.000
 JE9  H10  CBG  OBH  111.14  3.000
 JE9  H9   CBG  OBH  111.88  3.000
 JE9  H10  CBG  CAV  108.59  3.000
 JE9  H9   CBG  CAV  109.04  3.000
 JE9  OBH  CBG  CAV  109.64  3.000
 JE9  H11  OBH  CBG  108.21  3.000
 JE9  H12  CAW  CAR  118.66  3.000
 JE9  H12  CAW  CAV  120.66  3.000
 JE9  CAR  CAW  CAV  120.68  3.000
 JE9  NAQ  CAR  CAW  120.33  3.000
 JE9  CAW  CAR  CAS  118.73  3.000
 JE9  NAQ  CAR  CAS  120.89  3.000
 JE9  H13  NAQ  CAO  118.56  3.000
 JE9  H13  NAQ  CAR  115.64  3.000
 JE9  CAO  NAQ  CAR  122.86  3.000
 JE9  CAI  CAO  OAP  122.76  3.000
 JE9  CAI  CAO  NAQ  115.30  3.000
 JE9  OAP  CAO  NAQ  121.95  3.000
 JE9  CAH  CAI  CAF  106.60  3.000
 JE9  CAH  CAI  CAO  128.72  3.000
 JE9  CAF  CAI  CAO  124.68  3.000
 JE9  NAE  CAF  CAA  119.12  3.000
 JE9  NAE  CAF  CAI  107.69  3.000
 JE9  CAA  CAF  CAI  133.19  3.000
 JE9  H14  CAA  CAB  121.65  3.000
 JE9  H14  CAA  CAF  119.42  3.000
 JE9  CAB  CAA  CAF  118.94  3.000
 JE9  H15  CAH  CAG  123.59  3.000
 JE9  H15  CAH  CAI  126.86  3.000
 JE9  CAG  CAH  CAI  109.54  3.000
 JE9  NAE  CAG  CAJ  125.14  3.000
 JE9  CAJ  CAG  CAH  128.03  3.000
 JE9  NAE  CAG  CAH  106.83  3.000
 JE9  CAK  CAJ  OAL  121.37  3.000
 JE9  CAK  CAJ  CAG  115.95  3.000
 JE9  OAL  CAJ  CAG  122.68  3.000
 JE9  H18  CAK  H17  107.23  3.000
 JE9  H18  CAK  H16  108.71  3.000
 JE9  H17  CAK  H16  108.74  3.000
 JE9  H18  CAK  CAJ  111.03  3.000
 JE9  H17  CAK  CAJ  111.11  3.000
 JE9  H16  CAK  CAJ  109.93  3.000
 JE9  CAD  NAE  CAG  129.17  3.000
 JE9  CAG  NAE  CAF  109.33  3.000
 JE9  CAD  NAE  CAF  121.50  3.000
 JE9  H19  CAD  CAC  122.90  3.000
 JE9  H19  CAD  NAE  117.00  3.000
 JE9  CAC  CAD  NAE  120.11  3.000
 JE9  H20  CAC  CAB  121.37  3.000
 JE9  H20  CAC  CAD  119.06  3.000
 JE9  CAB  CAC  CAD  119.56  3.000
 JE9  OAM  CAB  CAC  120.03  3.000
 JE9  CAC  CAB  CAA  120.78  3.000
 JE9  OAM  CAB  CAA  119.09  3.000
 JE9  CAN  OAM  CAB  117.59  3.000
 JE9  NBI  CAN  OBJ  126.77  3.000
 JE9  OBJ  CAN  OAM  121.92  3.000
 JE9  NBI  CAN  OAM  111.30  3.000
 JE9  CBK  NBI  CBL  116.56  3.000
 JE9  CBK  NBI  CAN  118.94  3.000
 JE9  CBL  NBI  CAN  123.34  3.000
 JE9  H23  CBL  H22  108.05  3.000
 JE9  H23  CBL  H21  107.65  3.000
 JE9  H22  CBL  H21  108.93  3.000
 JE9  H23  CBL  NBI  108.34  3.000
 JE9  H22  CBL  NBI  112.02  3.000
 JE9  H21  CBL  NBI  111.68  3.000
 JE9  H26  CBK  H25  108.27  3.000
 JE9  H26  CBK  H24  108.70  3.000
 JE9  H25  CBK  H24  108.35  3.000
 JE9  H26  CBK  NBI  111.38  3.000
 JE9  H25  CBK  NBI  109.23  3.000
 JE9  H24  CBK  NBI  110.82  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
 JE9  CONST_01  CAX  CAZ  NBA  NBB     0.00   0.0  0
 JE9  CONST_02  CAT  CAX  CBC  NBB   180.00   0.0  0
 JE9  CONST_03  CAZ  CAX  CBC  NBB     0.00   0.0  0
 JE9  CONST_06  NBA  CAZ  CAX  CBC     0.00   0.0  0
 JE9  CONST_07  CAZ  NBA  NBB  CBC     0.00   0.0  0
 JE9  CONST_08  CAT  CAX  CAZ  NBA   180.00   0.0  0
 JE9  CONST_09  CAX  CBC  NBB  NBA     0.00   0.0  0
 JE9  CONST_12  CAR  CAS  CAT  CAX   180.00   0.0  0
 JE9  CONST_13  CAV  CAU  CAT  CAX   180.00   0.0  0
 JE9  CONST_14  CAW  CAR  CAS  CAT     0.00   0.0  0
 JE9  CONST_15  CAW  CAV  CAU  CAT     0.00   0.0  0
 JE9  CONST_16  CAV  CAW  CAR  CAS     0.00   0.0  0
 JE9  CONST_17  CAV  CAU  CAT  CAS     0.00   0.0  0
 JE9  CONST_18  CAR  CAS  CAT  CAU     0.00   0.0  0
 JE9  CONST_19  CAR  CAW  CAV  CAU     0.00   0.0  0
 JE9  CONST_20  CAB  CAA  CAF  CAI   180.00   0.0  0
 JE9  CONST_21  CAD  NAE  CAF  CAI   180.00   0.0  0
 JE9  CONST_22  CAG  NAE  CAF  CAI     0.00   0.0  0
 JE9  CONST_23  NAE  CAG  CAH  CAI     0.00   0.0  0
 JE9  CONST_24  CAC  CAB  CAA  CAF     0.00   0.0  0
 JE9  CONST_25  CAC  CAD  NAE  CAF     0.00   0.0  0
 JE9  CONST_26  CAH  CAG  NAE  CAF     0.00   0.0  0
 JE9  CONST_27  CAG  CAH  CAI  CAF     0.00   0.0  0
 JE9  CONST_28  CAD  CAC  CAB  CAA     0.00   0.0  0
 JE9  CONST_29  CAD  NAE  CAF  CAA     0.00   0.0  0
 JE9  CONST_30  CAG  NAE  CAF  CAA   180.00   0.0  0
 JE9  CONST_31  CAH  CAI  CAF  CAA   180.00   0.0  0
 JE9  CONST_32  NAE  CAF  CAI  CAH     0.00   0.0  0
 JE9  CONST_33  CAD  NAE  CAG  CAH   180.00   0.0  0
 JE9  CONST_34  CAC  CAD  NAE  CAG   180.00   0.0  0
 JE9  CONST_35  CAB  CAC  CAD  NAE     0.00   0.0  0
 JE9  CONST_36  CAB  CAA  CAF  NAE     0.00   0.0  0
 JE9  CONST_37  CAZ  NBA  NBB  CBD   180.00   0.0  0
 JE9  CONST_38  CAX  CBC  NBB  CBD   180.00   0.0  0
 JE9  CONST_39  FAY  CAS  CAT  CAX     0.00   0.0  0
 JE9  CONST_40  NAQ  CAR  CAS  CAT   180.00   0.0  0
 JE9  CONST_41  CBG  CAV  CAU  CAT   180.00   0.0  0
 JE9  CONST_42  CAW  CAR  CAS  FAY   180.00   0.0  0
 JE9  CONST_43  CAU  CAT  CAS  FAY   180.00   0.0  0
 JE9  CONST_44  NAQ  CAR  CAW  CAV   180.00   0.0  0
 JE9  CONST_45  CAR  CAW  CAV  CBG   180.00   0.0  0
 JE9  CONST_46  CAA  CAF  CAI  CAO     0.00   0.0  0
 JE9  CONST_47  NAE  CAF  CAI  CAO   180.00   0.0  0
 JE9  CONST_48  CAG  CAH  CAI  CAO   180.00   0.0  0
 JE9  CONST_49  CAJ  CAG  CAH  CAI   180.00   0.0  0
 JE9  CONST_50  OAM  CAB  CAA  CAF   180.00   0.0  0
 JE9  CONST_51  CAJ  CAG  NAE  CAF   180.00   0.0  0
 JE9  CONST_52  CAD  NAE  CAG  CAJ     0.00   0.0  0
 JE9  CONST_53  OAM  CAB  CAC  CAD   180.00   0.0  0
 JE9  CONST_54  H6   CBC  NBB  CBD     0.00   0.0  0
 JE9  CONST_55  H7   CAZ  NBA  NBB   180.00   0.0  0
 JE9  CONST_56  H7   CAZ  CAX  CBC   180.00   0.0  0
 JE9  CONST_57  H6   CBC  NBB  NBA   180.00   0.0  0
 JE9  CONST_58  H6   CBC  CAX  CAZ   180.00   0.0  0
 JE9  CONST_59  H8   CAU  CAT  CAX     0.00   0.0  0
 JE9  CONST_60  H7   CAZ  CAX  CAT     0.00   0.0  0
 JE9  CONST_61  H6   CBC  CAX  CAT     0.00   0.0  0
 JE9  CONST_62  H12  CAW  CAR  CAS   180.00   0.0  0
 JE9  CONST_63  H8   CAU  CAT  CAS   180.00   0.0  0
 JE9  CONST_64  H12  CAW  CAV  CAU   180.00   0.0  0
 JE9  CONST_65  H8   CAU  CAV  CAW   180.00   0.0  0
 JE9  CONST_66  H14  CAA  CAF  CAI     0.00   0.0  0
 JE9  CONST_67  H19  CAD  NAE  CAF   180.00   0.0  0
 JE9  CONST_68  H15  CAH  CAI  CAF   180.00   0.0  0
 JE9  CONST_69  H20  CAC  CAB  CAA   180.00   0.0  0
 JE9  CONST_70  H19  CAD  NAE  CAG     0.00   0.0  0
 JE9  CONST_71  H20  CAC  CAD  NAE   180.00   0.0  0
 JE9  CONST_72  H14  CAA  CAF  NAE   180.00   0.0  0
 JE9  CONST_73  H15  CAH  CAG  NAE   180.00   0.0  0
 JE9  CONST_74  H14  CAA  CAB  CAC   180.00   0.0  0
 JE9  CONST_75  H19  CAD  CAC  CAB   180.00   0.0  0
 JE9  CONST_76  CAI  CAO  NAQ  CAR   180.00   0.0  0
 JE9  CONST_81  OAP  CAO  NAQ  CAR     0.00   0.0  0
 JE9  Var_01    NBA  NBB  CBD  CBE    68.44  30.0  1
 JE9  Var_02    CBC  NBB  CBD  CBE  -116.08  30.0  1
 JE9  Var_03    NBB  CBD  CBF  CBE  -108.50  30.0  1
 JE9  Var_04    NBA  NBB  CBD  CBF   138.08  30.0  1
 JE9  Var_05    CBC  NBB  CBD  CBF   -46.44  30.0  1
 JE9  Var_06    H3   CBF  CBD  CBE  -109.52  30.0  1
 JE9  Var_07    H4   CBF  CBD  CBE   107.39  30.0  1
 JE9  Var_08    H5   CBD  CBF  CBE   107.88  30.0  1
 JE9  Var_09    H1   CBE  CBD  CBF   109.33  30.0  1
 JE9  Var_10    H2   CBE  CBD  CBF  -107.57  30.0  1
 JE9  Var_11    H1   CBE  CBD  NBB  -142.33  30.0  1
 JE9  Var_12    H2   CBE  CBD  NBB     0.77  30.0  1
 JE9  Var_13    H3   CBF  CBD  NBB   141.98  30.0  1
 JE9  Var_14    H4   CBF  CBD  NBB    -1.11  30.0  1
 JE9  Var_15    H5   CBD  NBB  CBC    98.63  30.0  2
 JE9  Var_16    H5   CBD  NBB  NBA   -76.85  30.0  2
 JE9  Var_17    OBH  CBG  CAV  CAU   137.43  30.0  2
 JE9  Var_18    CAW  CAV  CBG  OBH   -42.85  30.0  2
 JE9  Var_19    CAF  CAI  CAO  NAQ   171.94  30.0  1
 JE9  Var_20    CAH  CAI  CAO  NAQ    -8.56  30.0  1
 JE9  Var_21    CAF  CAI  CAO  OAP    -8.04  30.0  1
 JE9  Var_22    CAH  CAI  CAO  OAP   171.46  30.0  1
 JE9  Var_23    CAN  OAM  CAB  CAA   113.59  30.0  1
 JE9  Var_24    OAL  CAJ  CAG  CAH   178.63  30.0  2
 JE9  Var_25    CAK  CAJ  CAG  CAH    -1.04  30.0  2
 JE9  Var_26    NAE  CAG  CAJ  OAL    -0.64  30.0  2
 JE9  Var_27    NAE  CAG  CAJ  CAK   179.68  30.0  2
 JE9  Var_28    CAN  OAM  CAB  CAC   -70.00  30.0  1
 JE9  Var_29    H9   CBG  CAV  CAU    14.63  30.0  2
 JE9  Var_30    H10  CBG  CAV  CAU  -100.97  30.0  2
 JE9  Var_31    H9   CBG  CAV  CAW  -165.65  30.0  2
 JE9  Var_32    H10  CBG  CAV  CAW    78.75  30.0  2
 JE9  Var_33    H20  CAC  CAB  OAM     2.76  30.0  1
 JE9  Var_34    H14  CAA  CAB  OAM    -3.67  30.0  1
 JE9  Var_35    NBI  CAN  OAM  CAB   172.62  30.0  1
 JE9  Var_36    OBJ  CAN  OAM  CAB    -7.48  30.0  1
 JE9  Var_37    H16  CAK  CAJ  CAG  -179.66  30.0  3
 JE9  Var_38    H17  CAK  CAJ  CAG   -59.24  30.0  3
 JE9  Var_39    H18  CAK  CAJ  CAG    60.01  30.0  3
 JE9  Var_40    CBL  NBI  CAN  OAM     4.56  30.0  2
 JE9  Var_41    CBK  NBI  CAN  OAM   171.79  30.0  2
 JE9  Var_42    CBL  NBI  CAN  OBJ  -175.33  30.0  2
 JE9  Var_43    CBK  NBI  CAN  OBJ    -8.11  30.0  2
 JE9  Var_44    H16  CAK  CAJ  OAL     0.66  30.0  3
 JE9  Var_45    H17  CAK  CAJ  OAL   121.08  30.0  3
 JE9  Var_46    H18  CAK  CAJ  OAL  -119.67  30.0  3
 JE9  Var_47    H21  CBL  NBI  CAN   -39.60  30.0  3
 JE9  Var_48    H22  CBL  NBI  CAN    82.90  30.0  3
 JE9  Var_49    H23  CBL  NBI  CAN  -158.00  30.0  3
 JE9  Var_50    H24  CBK  NBI  CAN    23.74  30.0  3
 JE9  Var_51    H25  CBK  NBI  CAN   143.04  30.0  3
 JE9  Var_52    H26  CBK  NBI  CAN   -97.41  30.0  3
 JE9  Var_53    H24  CBK  NBI  CBL  -168.18  30.0  3
 JE9  Var_54    H25  CBK  NBI  CBL   -48.88  30.0  3
 JE9  Var_55    H26  CBK  NBI  CBL    70.67  30.0  3
 JE9  Var_56    H21  CBL  NBI  CBK   152.89  30.0  3
 JE9  Var_57    H22  CBL  NBI  CBK   -84.60  30.0  3
 JE9  Var_58    H23  CBL  NBI  CBK    34.49  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
 JE9  chir_01  CBD  CBE  NBB  CBF  both

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
 JE9  plan-1  CBD  0.020
 JE9  plan-1  NBB  0.020
 JE9  plan-1  CBC  0.020
 JE9  plan-1  NBA  0.020
 JE9  plan-1  CAZ  0.020
 JE9  plan-1  CAX  0.020
 JE9  plan-1  CAT  0.020
 JE9  plan-1  H6   0.020
 JE9  plan-1  H7   0.020
 JE9  plan-2  CAO  0.020
 JE9  plan-2  CAI  0.020
 JE9  plan-2  CAF  0.020
 JE9  plan-2  CAA  0.020
 JE9  plan-2  CAH  0.020
 JE9  plan-2  CAG  0.020
 JE9  plan-2  CAJ  0.020
 JE9  plan-2  NAE  0.020
 JE9  plan-2  CAD  0.020
 JE9  plan-2  H15  0.020
 JE9  plan-3  CAX  0.020
 JE9  plan-3  CAT  0.020
 JE9  plan-3  CAS  0.020
 JE9  plan-3  FAY  0.020
 JE9  plan-3  CAU  0.020
 JE9  plan-3  CAV  0.020
 JE9  plan-3  CBG  0.020
 JE9  plan-3  CAW  0.020
 JE9  plan-3  CAR  0.020
 JE9  plan-3  NAQ  0.020
 JE9  plan-3  H8   0.020
 JE9  plan-3  H12  0.020
 JE9  plan-4  CAR  0.020
 JE9  plan-4  NAQ  0.020
 JE9  plan-4  CAO  0.020
 JE9  plan-4  OAP  0.020
 JE9  plan-4  CAI  0.020
 JE9  plan-4  H13  0.020
 JE9  plan-5  CAG  0.020
 JE9  plan-5  CAJ  0.020
 JE9  plan-5  OAL  0.020
 JE9  plan-5  CAK  0.020
 JE9  plan-6  OAM  0.020
 JE9  plan-6  CAN  0.020
 JE9  plan-6  OBJ  0.020
 JE9  plan-6  NBI  0.020

