# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 22:37:41 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: ~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45
#
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
 JX1  JX1  ~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide  ligand  59  36  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JX1
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
 JX1  CAW  C  CH3   0  -0.442  -1.3682  -4.8210   0.1751
 JX1  OAV  O  O2    0  -0.468  -0.6901  -4.1950  -0.8959
 JX1  CAK  C  CR6   0   0.398   0.1264  -3.1644  -0.6233
 JX1  CAL  C  CR16  0  -0.366   0.4505  -2.7372   0.6627
 JX1  CAM  C  CR16  0  -0.269   1.2794  -1.6364   0.8329
 JX1  CAJ  C  CR16  0  -0.327   0.6633  -2.4929  -1.7235
 JX1  CAI  C  CR16  0  -0.257   1.4728  -1.3903  -1.5378
 JX1  CAG  C  CR6   0  -0.073   1.7838  -0.9334  -0.2553
 JX1  CAD  C  CR5   0  -0.236   2.5902   0.2846  -0.0787
 JX1  CAC  C  CR5   0   0.680   3.9513   0.3702  -0.0698
 JX1  NAH  N  NH1   0  -0.737   4.8625  -0.6420  -0.1617
 JX1  CAX  C  C     0   0.514   6.2344  -0.5480  -0.1274
 JX1  CAZ  C  CH3   0  -0.793   6.9417  -1.8629  -0.3004
 JX1  OAY  O  O     0  -0.436   6.8134   0.5059   0.0114
 JX1  OAB  O  O     0  -0.321   4.3504   1.6285   0.0285
 JX1  NAA  N  N     0  -0.284   3.2438   2.4302   0.0967
 JX1  CAE  C  CR5   0   0.393   2.1947   1.6486   0.0271
 JX1  CAF  C  CR6   0  -0.125   0.8584   2.2376   0.0142
 JX1  CAN  C  CR16  0  -0.340  -0.2610   1.4753   0.3362
 JX1  CAR  C  CR6   0   0.358   0.6550   3.5890  -0.3370
 JX1  OAS  O  OH1   0  -0.628   1.6531   4.4275  -0.6324
 JX1  CAQ  C  CR16  0  -0.439  -0.6372   4.0962  -0.4048
 JX1  CAP  C  CR6   0   0.332  -1.7335   3.3023  -0.0953
 JX1  OAT  O  OH1   0  -0.608  -2.9455   3.8678  -0.1942
 JX1  CAO  C  CR6   0  -0.091  -1.5537   1.9686   0.3008
 JX1  CAU  C  CR6   0  -0.015  -2.6916   1.1075   0.6964
 JX1  CBE  C  CR66  0   0.068  -2.9975  -0.0846  -0.0235
 JX1  CBF  C  CR16  0  -0.200  -2.3213  -0.4668  -1.2030
 JX1  CBG  C  CR16  0  -0.314  -2.6618  -1.6302  -1.8316
 JX1  CBH  C  CR16  0  -0.073  -3.6782  -2.4243  -1.2723
 JX1  NBI  N  N     0  -0.422  -4.3383  -2.0993  -0.1930
 JX1  CBD  C  CR66  0   0.166  -4.0305  -0.9428   0.4372
 JX1  CBA  C  CR6   0   0.059  -4.7891  -0.5984   1.5921
 JX1  CBJ  C  CH3   0  -0.715  -5.8763  -1.5064   2.0739
 JX1  CBB  C  CR16  0  -0.302  -4.4918   0.5745   2.2349
 JX1  CBC  C  CR16  0  -0.303  -3.4497   1.4158   1.7992
 JX1  H1   H  HCH3  0   0.234  -0.6789  -5.3210   0.8602
 JX1  H2   H  HCH3  0   0.228  -1.9764  -4.1100   0.7400
 JX1  H3   H  HCH3  0   0.260  -2.0234  -5.5669  -0.2676
 JX1  H4   H  HCR6  0   0.280   0.0604  -3.2355   1.5396
 JX1  H5   H  HCR6  0   0.265   1.5122  -1.3053   1.8376
 JX1  H6   H  HCR6  0   0.267   0.4200  -2.8286  -2.7238
 JX1  H7   H  HCR6  0   0.255   1.8591  -0.8645  -2.4019
 JX1  H8   H  HNH1  0   0.434   4.4538  -1.5606  -0.2627
 JX1  H9   H  HCH3  0   0.261   6.2890  -2.7286  -0.2126
 JX1  H10  H  HCH3  0   0.284   7.4055  -1.8845  -1.2877
 JX1  H11  H  HCH3  0   0.279   7.7383  -1.9457   0.4366
 JX1  H12  H  HCR6  0   0.283  -0.1259   0.4484   0.6425
 JX1  H13  H  HOH1  0   0.475   2.5155   3.9910  -0.4871
 JX1  H14  H  HCR6  0   0.276  -0.7879   5.1285  -0.6964
 JX1  H15  H  HOH1  0   0.477  -3.6391   3.2222  -0.0049
 JX1  H16  H  HCR6  0   0.268  -1.5411   0.1633  -1.6084
 JX1  H17  H  HCR6  0   0.270  -2.1648  -1.9462  -2.7377
 JX1  H18  H  HCR6  0   0.261  -3.9517  -3.3601  -1.7489
 JX1  H19  H  HCH3  0   0.245  -5.4939  -2.5044   2.2898
 JX1  H20  H  HCH3  0   0.241  -6.3346  -1.1149   2.9809
 JX1  H21  H  HCH3  0   0.245  -6.6585  -1.6251   1.3232
 JX1  H22  H  HCR6  0   0.257  -5.0538   0.8602   3.1157
 JX1  H23  H  HCR6  0   0.269  -3.2250   2.3045   2.3770

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
 JX1  CAW  OAV  single    1.414  0.020  1.414
 JX1  OAT  CAP  single    1.341  0.020  1.341
 JX1  CAP  CAQ  aromatic  1.389  0.020  1.389
 JX1  CAP  CAO  aromatic  1.403  0.020  1.403
 JX1  OAV  CAK  single    1.343  0.020  1.343
 JX1  CAQ  CAR  aromatic  1.390  0.020  1.390
 JX1  CBG  CBH  aromatic  1.406  0.020  1.406
 JX1  CBG  CBF  aromatic  1.365  0.020  1.365
 JX1  CAL  CAK  aromatic  1.393  0.020  1.393
 JX1  CAL  CAM  aromatic  1.388  0.020  1.388
 JX1  CBH  NBI  aromatic  1.306  0.020  1.306
 JX1  CBF  CBE  aromatic  1.412  0.020  1.412
 JX1  NBI  CBD  aromatic  1.353  0.020  1.353
 JX1  CBE  CAU  aromatic  1.426  0.020  1.426
 JX1  CBE  CBD  aromatic  1.420  0.020  1.420
 JX1  CAU  CAO  single    1.481  0.020  1.481
 JX1  CAU  CBC  aromatic  1.373  0.020  1.373
 JX1  CBD  CBA  aromatic  1.424  0.020  1.424
 JX1  CAO  CAN  aromatic  1.384  0.020  1.384
 JX1  CBC  CBB  aromatic  1.408  0.020  1.408
 JX1  CBA  CBB  aromatic  1.370  0.020  1.370
 JX1  CBA  CBJ  single    1.496  0.020  1.496
 JX1  CAK  CAJ  aromatic  1.396  0.020  1.396
 JX1  CAM  CAG  aromatic  1.390  0.020  1.390
 JX1  CAR  OAS  single    1.337  0.020  1.337
 JX1  CAR  CAF  aromatic  1.411  0.020  1.411
 JX1  CAN  CAF  aromatic  1.392  0.020  1.392
 JX1  CAJ  CAI  aromatic  1.380  0.020  1.380
 JX1  CAF  CAE  single    1.460  0.020  1.460
 JX1  CAG  CAI  aromatic  1.397  0.020  1.397
 JX1  CAG  CAD  single    1.471  0.020  1.471
 JX1  CAE  CAD  aromatic  1.424  0.020  1.424
 JX1  CAE  NAA  aromatic  1.310  0.020  1.310
 JX1  CAD  CAC  aromatic  1.364  0.020  1.364
 JX1  OAY  CAX  double    1.211  0.020  1.211
 JX1  NAA  OAB  aromatic  1.368  0.020  1.368
 JX1  CAC  OAB  aromatic  1.324  0.020  1.324
 JX1  CAC  NAH  single    1.365  0.020  1.365
 JX1  CAX  NAH  single    1.376  0.020  1.376
 JX1  CAX  CAZ  single    1.503  0.020  1.503
 JX1  CAW  H1   single    0.970  0.020  1.090
 JX1  CAW  H2   single    0.970  0.020  1.090
 JX1  CAW  H3   single    0.970  0.020  1.090
 JX1  CAL  H4   single    0.930  0.020  1.080
 JX1  CAM  H5   single    0.930  0.020  1.080
 JX1  CAJ  H6   single    0.930  0.020  1.080
 JX1  CAI  H7   single    0.930  0.020  1.080
 JX1  NAH  H8   single    0.860  0.020  1.020
 JX1  CAZ  H9   single    0.970  0.020  1.090
 JX1  CAZ  H10  single    0.970  0.020  1.090
 JX1  CAZ  H11  single    0.970  0.020  1.090
 JX1  CAN  H12  single    0.930  0.020  1.080
 JX1  OAS  H13  single    0.850  0.020  0.980
 JX1  CAQ  H14  single    0.930  0.020  1.080
 JX1  OAT  H15  single    0.850  0.020  0.980
 JX1  CBF  H16  single    0.930  0.020  1.080
 JX1  CBG  H17  single    0.930  0.020  1.080
 JX1  CBH  H18  single    0.930  0.020  1.080
 JX1  CBJ  H19  single    0.970  0.020  1.090
 JX1  CBJ  H20  single    0.970  0.020  1.090
 JX1  CBJ  H21  single    0.970  0.020  1.090
 JX1  CBB  H22  single    0.930  0.020  1.080
 JX1  CBC  H23  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
 JX1  H3   CAW  H2   108.75  3.000
 JX1  H3   CAW  H1   108.76  3.000
 JX1  H2   CAW  H1   108.94  3.000
 JX1  H3   CAW  OAV  106.52  3.000
 JX1  H2   CAW  OAV  111.74  3.000
 JX1  H1   CAW  OAV  112.02  3.000
 JX1  CAK  OAV  CAW  118.53  3.000
 JX1  CAJ  CAK  CAL  119.36  3.000
 JX1  CAJ  CAK  OAV  116.29  3.000
 JX1  CAL  CAK  OAV  124.35  3.000
 JX1  H4   CAL  CAM  118.77  3.000
 JX1  H4   CAL  CAK  121.54  3.000
 JX1  CAM  CAL  CAK  119.68  3.000
 JX1  H5   CAM  CAG  119.56  3.000
 JX1  H5   CAM  CAL  118.98  3.000
 JX1  CAG  CAM  CAL  121.43  3.000
 JX1  H6   CAJ  CAI  120.25  3.000
 JX1  H6   CAJ  CAK  119.49  3.000
 JX1  CAI  CAJ  CAK  120.24  3.000
 JX1  H7   CAI  CAG  119.64  3.000
 JX1  H7   CAI  CAJ  119.32  3.000
 JX1  CAG  CAI  CAJ  121.03  3.000
 JX1  CAD  CAG  CAI  120.20  3.000
 JX1  CAD  CAG  CAM  121.57  3.000
 JX1  CAI  CAG  CAM  118.20  3.000
 JX1  CAE  CAD  CAC  102.51  3.000
 JX1  CAC  CAD  CAG  126.84  3.000
 JX1  CAE  CAD  CAG  130.51  3.000
 JX1  OAB  CAC  NAH  120.57  3.000
 JX1  NAH  CAC  CAD  128.26  3.000
 JX1  OAB  CAC  CAD  111.16  3.000
 JX1  H8   NAH  CAX  117.90  3.000
 JX1  H8   NAH  CAC  114.26  3.000
 JX1  CAX  NAH  CAC  127.84  3.000
 JX1  OAY  CAX  CAZ  123.35  3.000
 JX1  CAZ  CAX  NAH  114.00  3.000
 JX1  OAY  CAX  NAH  122.64  3.000
 JX1  H11  CAZ  H10  107.47  3.000
 JX1  H11  CAZ  H9   108.90  3.000
 JX1  H10  CAZ  H9   108.20  3.000
 JX1  H11  CAZ  CAX  109.45  3.000
 JX1  H10  CAZ  CAX  108.76  3.000
 JX1  H9   CAZ  CAX  113.87  3.000
 JX1  NAA  OAB  CAC  108.47  3.000
 JX1  CAE  NAA  OAB  107.19  3.000
 JX1  CAF  CAE  NAA  119.51  3.000
 JX1  NAA  CAE  CAD  110.67  3.000
 JX1  CAF  CAE  CAD  129.78  3.000
 JX1  CAR  CAF  CAN  117.78  3.000
 JX1  CAN  CAF  CAE  120.86  3.000
 JX1  CAR  CAF  CAE  121.36  3.000
 JX1  H12  CAN  CAO  117.57  3.000
 JX1  H12  CAN  CAF  119.06  3.000
 JX1  CAO  CAN  CAF  123.36  3.000
 JX1  CAQ  CAR  OAS  117.03  3.000
 JX1  OAS  CAR  CAF  123.24  3.000
 JX1  CAQ  CAR  CAF  119.72  3.000
 JX1  H13  OAS  CAR  110.23  3.000
 JX1  H14  CAQ  CAP  119.67  3.000
 JX1  H14  CAQ  CAR  119.36  3.000
 JX1  CAP  CAQ  CAR  120.97  3.000
 JX1  CAO  CAP  OAT  122.51  3.000
 JX1  CAO  CAP  CAQ  120.36  3.000
 JX1  OAT  CAP  CAQ  117.13  3.000
 JX1  H15  OAT  CAP  110.64  3.000
 JX1  CAU  CAO  CAP  122.00  3.000
 JX1  CAU  CAO  CAN  120.24  3.000
 JX1  CAP  CAO  CAN  117.76  3.000
 JX1  CBC  CAU  CBE  118.34  3.000
 JX1  CBC  CAU  CAO  120.54  3.000
 JX1  CBE  CAU  CAO  121.07  3.000
 JX1  CBD  CBE  CBF  117.12  3.000
 JX1  CBD  CBE  CAU  119.84  3.000
 JX1  CBF  CBE  CAU  123.04  3.000
 JX1  H16  CBF  CBG  120.24  3.000
 JX1  H16  CBF  CBE  120.05  3.000
 JX1  CBG  CBF  CBE  119.71  3.000
 JX1  H17  CBG  CBH  120.06  3.000
 JX1  H17  CBG  CBF  121.36  3.000
 JX1  CBH  CBG  CBF  118.58  3.000
 JX1  H18  CBH  NBI  116.74  3.000
 JX1  H18  CBH  CBG  119.64  3.000
 JX1  NBI  CBH  CBG  123.61  3.000
 JX1  CBD  NBI  CBH  118.86  3.000
 JX1  CBA  CBD  NBI  117.61  3.000
 JX1  CBA  CBD  CBE  120.31  3.000
 JX1  NBI  CBD  CBE  122.09  3.000
 JX1  CBB  CBA  CBJ  121.74  3.000
 JX1  CBJ  CBA  CBD  120.10  3.000
 JX1  CBB  CBA  CBD  118.16  3.000
 JX1  H21  CBJ  H20  108.09  3.000
 JX1  H21  CBJ  H19  106.75  3.000
 JX1  H20  CBJ  H19  108.16  3.000
 JX1  H21  CBJ  CBA  111.44  3.000
 JX1  H20  CBJ  CBA  110.85  3.000
 JX1  H19  CBJ  CBA  111.38  3.000
 JX1  H22  CBB  CBC  118.55  3.000
 JX1  H22  CBB  CBA  119.65  3.000
 JX1  CBC  CBB  CBA  121.79  3.000
 JX1  H23  CBC  CBB  118.58  3.000
 JX1  H23  CBC  CAU  119.85  3.000
 JX1  CBB  CBC  CAU  121.52  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
 JX1  CONST_01  CAG  CAM  CAL  CAK    0.00   0.0  0
 JX1  CONST_02  CAG  CAI  CAJ  CAK    0.00   0.0  0
 JX1  CONST_03  CAI  CAJ  CAK  CAL    0.00   0.0  0
 JX1  CONST_04  CAI  CAG  CAM  CAL    0.00   0.0  0
 JX1  CONST_05  CAD  CAG  CAM  CAL  180.00   0.0  0
 JX1  CONST_06  CAJ  CAK  CAL  CAM    0.00   0.0  0
 JX1  CONST_07  CAJ  CAI  CAG  CAM    0.00   0.0  0
 JX1  CONST_10  CAD  CAG  CAI  CAJ  180.00   0.0  0
 JX1  CONST_13  CAF  CAE  CAD  CAG    0.00   0.0  0
 JX1  CONST_14  NAA  CAE  CAD  CAG  180.00   0.0  0
 JX1  CONST_15  OAB  CAC  CAD  CAG  180.00   0.0  0
 JX1  CONST_18  OAB  NAA  CAE  CAD    0.00   0.0  0
 JX1  CONST_19  NAA  OAB  CAC  CAD    0.00   0.0  0
 JX1  CONST_20  CAF  CAE  CAD  CAC  180.00   0.0  0
 JX1  CONST_21  NAA  CAE  CAD  CAC    0.00   0.0  0
 JX1  CONST_22  CAE  NAA  OAB  CAC    0.00   0.0  0
 JX1  CONST_23  CAF  CAE  NAA  OAB  180.00   0.0  0
 JX1  CONST_24  CAE  CAD  CAC  OAB    0.00   0.0  0
 JX1  CONST_27  CAQ  CAR  CAF  CAE  180.00   0.0  0
 JX1  CONST_28  CAO  CAN  CAF  CAE  180.00   0.0  0
 JX1  CONST_29  CAP  CAQ  CAR  CAF    0.00   0.0  0
 JX1  CONST_30  CAP  CAO  CAN  CAF    0.00   0.0  0
 JX1  CONST_31  CAU  CAO  CAN  CAF  180.00   0.0  0
 JX1  CONST_32  CAQ  CAP  CAO  CAN    0.00   0.0  0
 JX1  CONST_35  CAQ  CAR  CAF  CAN    0.00   0.0  0
 JX1  CONST_36  CAO  CAP  CAQ  CAR    0.00   0.0  0
 JX1  CONST_37  CAO  CAN  CAF  CAR    0.00   0.0  0
 JX1  CONST_38  CAU  CAO  CAP  CAQ  180.00   0.0  0
 JX1  CONST_41  CBF  CBE  CAU  CAO    0.00   0.0  0
 JX1  CONST_42  CBD  CBE  CAU  CAO  180.00   0.0  0
 JX1  CONST_43  CBB  CBC  CAU  CAO  180.00   0.0  0
 JX1  CONST_44  CBG  CBF  CBE  CAU  180.00   0.0  0
 JX1  CONST_45  NBI  CBD  CBE  CAU  180.00   0.0  0
 JX1  CONST_46  CBA  CBD  CBE  CAU    0.00   0.0  0
 JX1  CONST_47  CBA  CBB  CBC  CAU    0.00   0.0  0
 JX1  CONST_48  CBH  CBG  CBF  CBE    0.00   0.0  0
 JX1  CONST_49  CBB  CBC  CAU  CBE    0.00   0.0  0
 JX1  CONST_50  CBH  NBI  CBD  CBE    0.00   0.0  0
 JX1  CONST_51  CBB  CBA  CBD  CBE    0.00   0.0  0
 JX1  CONST_52  NBI  CBH  CBG  CBF    0.00   0.0  0
 JX1  CONST_53  CBC  CAU  CBE  CBF  180.00   0.0  0
 JX1  CONST_54  NBI  CBD  CBE  CBF    0.00   0.0  0
 JX1  CONST_55  CBA  CBD  CBE  CBF  180.00   0.0  0
 JX1  CONST_56  CBD  NBI  CBH  CBG    0.00   0.0  0
 JX1  CONST_57  CBD  CBE  CBF  CBG    0.00   0.0  0
 JX1  CONST_58  CBA  CBD  NBI  CBH  180.00   0.0  0
 JX1  CONST_59  CBB  CBA  CBD  NBI  180.00   0.0  0
 JX1  CONST_60  CBC  CAU  CBE  CBD    0.00   0.0  0
 JX1  CONST_61  CBC  CBB  CBA  CBD    0.00   0.0  0
 JX1  CONST_62  CAM  CAL  CAK  OAV  180.00   0.0  0
 JX1  CONST_63  CAI  CAJ  CAK  OAV  180.00   0.0  0
 JX1  CONST_64  NAH  CAC  CAD  CAG    0.00   0.0  0
 JX1  CONST_65  CAE  CAD  CAC  NAH  180.00   0.0  0
 JX1  CONST_66  NAA  OAB  CAC  NAH  180.00   0.0  0
 JX1  CONST_67  OAS  CAR  CAF  CAE    0.00   0.0  0
 JX1  CONST_68  OAT  CAP  CAO  CAN  180.00   0.0  0
 JX1  CONST_69  OAS  CAR  CAF  CAN  180.00   0.0  0
 JX1  CONST_70  OAT  CAP  CAQ  CAR  180.00   0.0  0
 JX1  CONST_71  CAP  CAQ  CAR  OAS  180.00   0.0  0
 JX1  CONST_72  CAU  CAO  CAP  OAT    0.00   0.0  0
 JX1  CONST_73  CBJ  CBA  CBD  CBE  180.00   0.0  0
 JX1  CONST_74  CBJ  CBA  CBD  NBI    0.00   0.0  0
 JX1  CONST_75  CBC  CBB  CBA  CBJ  180.00   0.0  0
 JX1  CONST_76  H5   CAM  CAL  CAK  180.00   0.0  0
 JX1  CONST_77  H7   CAI  CAJ  CAK  180.00   0.0  0
 JX1  CONST_78  H6   CAJ  CAK  CAL  180.00   0.0  0
 JX1  CONST_79  H4   CAL  CAK  CAJ  180.00   0.0  0
 JX1  CONST_80  H12  CAN  CAF  CAE    0.00   0.0  0
 JX1  CONST_81  H14  CAQ  CAR  CAF  180.00   0.0  0
 JX1  CONST_82  H23  CBC  CAU  CAO    0.00   0.0  0
 JX1  CONST_83  H16  CBF  CBE  CAU    0.00   0.0  0
 JX1  CONST_84  H22  CBB  CBC  CAU  180.00   0.0  0
 JX1  CONST_85  H17  CBG  CBF  CBE  180.00   0.0  0
 JX1  CONST_86  H18  CBH  CBG  CBF  180.00   0.0  0
 JX1  CONST_87  CAX  NAH  CAC  CAD  180.00   0.0  0
 JX1  CONST_88  OAB  CAC  NAH  CAX    0.00   0.0  0
 JX1  CONST_89  H8   NAH  CAC  CAD    0.00   0.0  0
 JX1  CONST_90  OAY  CAX  NAH  CAC    0.00   0.0  0
 JX1  CONST_91  CAZ  CAX  NAH  CAC  180.00   0.0  0
 JX1  Var_01    CAL  CAK  OAV  CAW    6.04  30.0  2
 JX1  Var_02    H19  CBJ  CBA  CBD   57.71  30.0  2
 JX1  Var_03    H1   CAW  OAV  CAK  -65.42  30.0  3
 JX1  Var_04    H9   CAZ  CAX  NAH  -12.60  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
 JX1  plan-1  CAG  0.020
 JX1  plan-1  CAD  0.020
 JX1  plan-1  CAC  0.020
 JX1  plan-1  NAH  0.020
 JX1  plan-1  OAB  0.020
 JX1  plan-1  NAA  0.020
 JX1  plan-1  CAE  0.020
 JX1  plan-1  CAF  0.020
 JX1  plan-2  OAV  0.020
 JX1  plan-2  CAK  0.020
 JX1  plan-2  CAL  0.020
 JX1  plan-2  CAM  0.020
 JX1  plan-2  CAJ  0.020
 JX1  plan-2  CAI  0.020
 JX1  plan-2  CAG  0.020
 JX1  plan-2  CAD  0.020
 JX1  plan-2  H4   0.020
 JX1  plan-2  H5   0.020
 JX1  plan-2  H6   0.020
 JX1  plan-2  H7   0.020
 JX1  plan-3  CAE  0.020
 JX1  plan-3  CAF  0.020
 JX1  plan-3  CAN  0.020
 JX1  plan-3  CAR  0.020
 JX1  plan-3  OAS  0.020
 JX1  plan-3  CAQ  0.020
 JX1  plan-3  CAP  0.020
 JX1  plan-3  OAT  0.020
 JX1  plan-3  CAO  0.020
 JX1  plan-3  CAU  0.020
 JX1  plan-3  H12  0.020
 JX1  plan-3  H14  0.020
 JX1  plan-4  CAO  0.020
 JX1  plan-4  CAU  0.020
 JX1  plan-4  CBE  0.020
 JX1  plan-4  CBF  0.020
 JX1  plan-4  CBG  0.020
 JX1  plan-4  CBH  0.020
 JX1  plan-4  NBI  0.020
 JX1  plan-4  CBD  0.020
 JX1  plan-4  CBA  0.020
 JX1  plan-4  CBJ  0.020
 JX1  plan-4  CBB  0.020
 JX1  plan-4  CBC  0.020
 JX1  plan-4  H16  0.020
 JX1  plan-4  H17  0.020
 JX1  plan-4  H18  0.020
 JX1  plan-4  H22  0.020
 JX1  plan-4  H23  0.020
 JX1  plan-5  CAC  0.020
 JX1  plan-5  NAH  0.020
 JX1  plan-5  CAX  0.020
 JX1  plan-5  CAZ  0.020
 JX1  plan-5  OAY  0.020
 JX1  plan-5  H8   0.020

