# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 06:53:31 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2
#
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
 XCX  XCX  '2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid'  ligand  66  32  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XCX
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
 XCX  N1V   N  N     0  -0.524  -1.3468   2.6823   0.0213
 XCX  N2E   N  NT    0  -0.519  -1.8761   0.4475  -0.5246
 XCX  CAA   C  CH3   0  -0.663  -8.1542  -5.6568   0.8691
 XCX  CAB   C  CH3   0  -0.665   7.7778  -2.2031   0.2194
 XCX  CAC   C  CH3   0  -0.671   7.1380  -0.0015  -0.7673
 XCX  OAD   O  O     0  -0.423   5.5493  -1.2947   2.2641
 XCX  OAE   O  OH1   0  -0.583   7.1416   0.2475   1.9967
 XCX  CAF   C  CR16  0  -0.264  -2.8990   6.0473   0.3422
 XCX  CAG   C  CR16  0  -0.284  -4.1959   5.6675  -0.0023
 XCX  CAH   C  CR16  0  -0.294   2.1847  -1.5474  -1.6229
 XCX  CAI   C  CR16  0  -0.299   2.7049   0.4957  -0.5217
 XCX  CAJ   C  CR16  0  -0.338   3.4502  -2.0278  -1.3373
 XCX  CAK   C  CR16  0  -0.349   3.9785   0.0284  -0.2197
 XCX  CAL   C  CR16  0  -0.344  -1.8531   5.1297   0.3882
 XCX  CAM   C  CR16  0  -0.342  -4.5003   4.3434  -0.3187
 XCX  CAN   C  CH2   0  -0.419  -7.1334  -4.6548   1.3910
 XCX  CAO   C  CH2   0  -0.407  -6.3866  -3.9357   0.2754
 XCX  CAP   C  CH2   0  -0.412  -5.3644  -2.9273   0.7850
 XCX  CAQ   C  CH2   0  -0.422  -4.6178  -2.2177  -0.3363
 XCX  CAR   C  CH2   0  -0.422  -3.6066  -1.1978   0.1723
 XCX  CAS   C  CH2   0  -0.518   0.3982   0.2322  -1.4973
 XCX  CAT   C  CH2   0  -0.323  -2.8679  -0.5179  -0.9727
 XCX  CAU   C  CH2   0  -0.313  -0.5153   0.0014  -0.2914
 XCX  OAW   O  O2    0  -0.488   5.5612  -1.8325  -0.4032
 XCX  OAX   O  O     0  -0.475  -3.4485   2.1201  -0.5256
 XCX  CAY   C  C     0   0.527   6.3638  -0.7370   1.5773
 XCX  CAZ   C  CR6   0   0.106   1.7859  -0.2727  -1.2257
 XCX  CBA   C  CR6   0   0.379   4.3627  -1.2453  -0.6296
 XCX  CBB   C  CR5   0   0.752  -2.1646   1.7349  -0.3339
 XCX  CBC   C  CR56  0   0.171  -2.1428   3.8082   0.0759
 XCX  CBD   C  CR56  0   0.332  -3.4482   3.4612  -0.2661
 XCX  CBF   C  CT    0   0.078   6.6752  -1.1433   0.1348
 XCX  HAA   H  HCH3  0   0.216  -8.9067  -5.1657   0.2491
 XCX  HAAA  H  HCH3  0   0.215  -7.6760  -6.4240   0.2570
 XCX  HAAB  H  HCH3  0   0.226  -8.6752  -6.1612   1.6836
 XCX  HAB   H  HCH3  0   0.248   8.6798  -1.7880   0.6657
 XCX  HABA  H  HCH3  0   0.255   7.4607  -3.0595   0.8146
 XCX  HABB  H  HCH3  0   0.258   8.0269  -2.5505  -0.7831
 XCX  HAC   H  HCH3  0   0.253   7.2848  -0.3912  -1.7751
 XCX  HACA  H  HCH3  0   0.252   6.4376   0.8291  -0.8275
 XCX  HACB  H  HCH3  0   0.255   8.0935   0.3944  -0.4284
 XCX  HOAE  H  HOH1  0   0.487   6.9706   0.4341   2.9329
 XCX  HAF   H  HCR6  0   0.255  -2.7001   7.0844   0.5789
 XCX  HAG   H  HCR6  0   0.257  -4.9813   6.4105  -0.0259
 XCX  HAH   H  HCR6  0   0.249   1.4980  -2.1768  -2.1770
 XCX  HAI   H  HCR6  0   0.252   2.4317   1.4921  -0.1939
 XCX  HAJ   H  HCR6  0   0.261   3.7416  -3.0187  -1.6630
 XCX  HAK   H  HCR6  0   0.271   4.6374   0.6854   0.3295
 XCX  HAL   H  HCR6  0   0.256  -0.8505   5.4360   0.6561
 XCX  HAM   H  HCR6  0   0.272  -5.5018   4.0359  -0.5876
 XCX  HAN   H  HCH2  0   0.210  -7.6355  -3.9172   2.0245
 XCX  HANA  H  HCH2  0   0.210  -6.4131  -5.1674   2.0362
 XCX  HAO   H  HCH2  0   0.207  -5.8825  -4.6743  -0.3577
 XCX  HAOA  H  HCH2  0   0.207  -7.1078  -3.4249  -0.3723
 XCX  HAP   H  HCH2  0   0.210  -5.8689  -2.1848   1.4128
 XCX  HAPA  H  HCH2  0   0.210  -4.6445  -3.4360   1.4354
 XCX  HAQ   H  HCH2  0   0.215  -4.1059  -2.9600  -0.9581
 XCX  HAQA  H  HCH2  0   0.215  -5.3387  -1.7176  -0.9921
 XCX  HAR   H  HCH2  0   0.226  -4.1175  -0.4439   0.7781
 XCX  HARA  H  HCH2  0   0.225  -2.8839  -1.6920   0.8297
 XCX  HAS   H  HCH2  0   0.249  -0.0211  -0.2724  -2.3713
 XCX  HASA  H  HCH2  0   0.255   0.4187   1.3006  -1.7216
 XCX  HAT   H  HCH2  0   0.258  -3.5754  -0.0371  -1.6490
 XCX  HATA  H  HCH2  0   0.255  -2.3417  -1.2661  -1.5693
 XCX  HAU   H  HCH2  0   0.261  -0.1121   0.5134   0.5835
 XCX  HAUA  H  HCH2  0   0.265  -0.5530  -1.0615  -0.0488

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
 XCX  CBC  N1V   aromatic  1.380  0.020  1.380
 XCX  N1V  CBB   aromatic  1.301  0.020  1.301
 XCX  CBB  N2E   single    1.333  0.020  1.333
 XCX  N2E  CAT   single    1.455  0.020  1.455
 XCX  N2E  CAU   single    1.451  0.020  1.451
 XCX  CAN  CAA   single    1.523  0.020  1.523
 XCX  CAA  HAA   single    0.970  0.020  1.090
 XCX  CAA  HAAA  single    0.970  0.020  1.090
 XCX  CAA  HAAB  single    0.970  0.020  1.090
 XCX  CAB  CBF   single    1.532  0.020  1.532
 XCX  CAB  HAB   single    0.970  0.020  1.090
 XCX  CAB  HABA  single    0.970  0.020  1.090
 XCX  CAB  HABB  single    0.970  0.020  1.090
 XCX  CAC  CBF   single    1.527  0.020  1.527
 XCX  CAC  HAC   single    0.970  0.020  1.090
 XCX  CAC  HACA  single    0.970  0.020  1.090
 XCX  CAC  HACB  single    0.970  0.020  1.090
 XCX  CAY  OAD   double    1.203  0.020  1.203
 XCX  CAY  OAE   single    1.323  0.020  1.323
 XCX  OAE  HOAE  single    0.850  0.020  0.980
 XCX  CAG  CAF   aromatic  1.395  0.020  1.395
 XCX  CAF  CAL   aromatic  1.392  0.020  1.392
 XCX  CAF  HAF   single    0.930  0.020  1.080
 XCX  CAG  CAM   aromatic  1.395  0.020  1.395
 XCX  CAG  HAG   single    0.930  0.020  1.080
 XCX  CAZ  CAH   aromatic  1.393  0.020  1.393
 XCX  CAH  CAJ   aromatic  1.383  0.020  1.383
 XCX  CAH  HAH   single    0.930  0.020  1.080
 XCX  CAZ  CAI   aromatic  1.389  0.020  1.389
 XCX  CAI  CAK   aromatic  1.390  0.020  1.390
 XCX  CAI  HAI   single    0.930  0.020  1.080
 XCX  CAJ  CBA   aromatic  1.395  0.020  1.395
 XCX  CAJ  HAJ   single    0.930  0.020  1.080
 XCX  CAK  CBA   aromatic  1.392  0.020  1.392
 XCX  CAK  HAK   single    0.930  0.020  1.080
 XCX  CAL  CBC   aromatic  1.388  0.020  1.388
 XCX  CAL  HAL   single    0.930  0.020  1.080
 XCX  CAM  CBD   aromatic  1.374  0.020  1.374
 XCX  CAM  HAM   single    0.930  0.020  1.080
 XCX  CAN  CAO   single    1.523  0.020  1.523
 XCX  CAN  HAN   single    0.970  0.020  1.090
 XCX  CAN  HANA  single    0.970  0.020  1.090
 XCX  CAP  CAO   single    1.524  0.020  1.524
 XCX  CAO  HAO   single    0.970  0.020  1.090
 XCX  CAO  HAOA  single    0.970  0.020  1.090
 XCX  CAQ  CAP   single    1.523  0.020  1.523
 XCX  CAP  HAP   single    0.970  0.020  1.090
 XCX  CAP  HAPA  single    0.970  0.020  1.090
 XCX  CAR  CAQ   single    1.524  0.020  1.524
 XCX  CAQ  HAQ   single    0.970  0.020  1.090
 XCX  CAQ  HAQA  single    0.970  0.020  1.090
 XCX  CAR  CAT   single    1.523  0.020  1.523
 XCX  CAR  HAR   single    0.970  0.020  1.090
 XCX  CAR  HARA  single    0.970  0.020  1.090
 XCX  CAU  CAS   single    1.530  0.020  1.530
 XCX  CAS  CAZ   single    1.501  0.020  1.501
 XCX  CAS  HAS   single    0.970  0.020  1.090
 XCX  CAS  HASA  single    0.970  0.020  1.090
 XCX  CAT  HAT   single    0.970  0.020  1.090
 XCX  CAT  HATA  single    0.970  0.020  1.090
 XCX  CAU  HAU   single    0.970  0.020  1.090
 XCX  CAU  HAUA  single    0.970  0.020  1.090
 XCX  CBA  OAW   single    1.354  0.020  1.354
 XCX  OAW  CBF   single    1.416  0.020  1.416
 XCX  CBD  OAX   aromatic  1.366  0.020  1.366
 XCX  OAX  CBB   aromatic  1.354  0.020  1.354
 XCX  CBF  CAY   single    1.531  0.020  1.531
 XCX  CBD  CBC   aromatic  1.393  0.020  1.393

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
 XCX  CBC   N1V  CBB   104.03  3.000
 XCX  CBB   N2E  CAU   118.48  3.000
 XCX  CAU   N2E  CAT   119.01  3.000
 XCX  CBB   N2E  CAT   122.51  3.000
 XCX  HAAB  CAA  HAAA  107.64  3.000
 XCX  HAAB  CAA  HAA   107.63  3.000
 XCX  HAAA  CAA  HAA   107.43  3.000
 XCX  HAAB  CAA  CAN   111.64  3.000
 XCX  HAAA  CAA  CAN   111.16  3.000
 XCX  HAA   CAA  CAN   111.15  3.000
 XCX  HABB  CAB  HABA  108.56  3.000
 XCX  HABB  CAB  HAB   108.01  3.000
 XCX  HABA  CAB  HAB   108.46  3.000
 XCX  HABB  CAB  CBF   109.53  3.000
 XCX  HABA  CAB  CBF   111.37  3.000
 XCX  HAB   CAB  CBF   110.81  3.000
 XCX  HACB  CAC  HACA  107.73  3.000
 XCX  HACB  CAC  HAC   107.44  3.000
 XCX  HACA  CAC  HAC   107.96  3.000
 XCX  HACB  CAC  CBF   110.74  3.000
 XCX  HACA  CAC  CBF   114.10  3.000
 XCX  HAC   CAC  CBF   108.64  3.000
 XCX  HOAE  OAE  CAY   110.22  3.000
 XCX  HAF   CAF  CAL   119.10  3.000
 XCX  HAF   CAF  CAG   119.08  3.000
 XCX  CAL   CAF  CAG   121.82  3.000
 XCX  HAG   CAG  CAM   119.26  3.000
 XCX  HAG   CAG  CAF   119.58  3.000
 XCX  CAM   CAG  CAF   121.16  3.000
 XCX  HAH   CAH  CAZ   119.71  3.000
 XCX  HAH   CAH  CAJ   118.91  3.000
 XCX  CAZ   CAH  CAJ   121.37  3.000
 XCX  HAI   CAI  CAZ   119.66  3.000
 XCX  HAI   CAI  CAK   118.31  3.000
 XCX  CAZ   CAI  CAK   122.03  3.000
 XCX  HAJ   CAJ  CBA   119.33  3.000
 XCX  HAJ   CAJ  CAH   120.11  3.000
 XCX  CBA   CAJ  CAH   120.55  3.000
 XCX  HAK   CAK  CBA   122.52  3.000
 XCX  HAK   CAK  CAI   117.71  3.000
 XCX  CBA   CAK  CAI   119.77  3.000
 XCX  HAL   CAL  CBC   121.23  3.000
 XCX  HAL   CAL  CAF   121.18  3.000
 XCX  CBC   CAL  CAF   117.59  3.000
 XCX  HAM   CAM  CBD   122.41  3.000
 XCX  HAM   CAM  CAG   121.89  3.000
 XCX  CBD   CAM  CAG   115.70  3.000
 XCX  HANA  CAN  HAN   106.04  3.000
 XCX  HANA  CAN  CAO   109.29  3.000
 XCX  HAN   CAN  CAO   109.31  3.000
 XCX  HANA  CAN  CAA   109.58  3.000
 XCX  HAN   CAN  CAA   109.53  3.000
 XCX  CAO   CAN  CAA   112.85  3.000
 XCX  HAOA  CAO  HAO   105.99  3.000
 XCX  HAOA  CAO  CAP   109.31  3.000
 XCX  HAO   CAO  CAP   109.31  3.000
 XCX  HAOA  CAO  CAN   109.29  3.000
 XCX  HAO   CAO  CAN   109.31  3.000
 XCX  CAP   CAO  CAN   113.36  3.000
 XCX  HAPA  CAP  HAP   106.09  3.000
 XCX  HAPA  CAP  CAQ   109.35  3.000
 XCX  HAP   CAP  CAQ   109.39  3.000
 XCX  HAPA  CAP  CAO   109.40  3.000
 XCX  HAP   CAP  CAO   109.35  3.000
 XCX  CAQ   CAP  CAO   113.03  3.000
 XCX  HAQA  CAQ  HAQ   106.09  3.000
 XCX  HAQA  CAQ  CAR   109.33  3.000
 XCX  HAQ   CAQ  CAR   109.45  3.000
 XCX  HAQA  CAQ  CAP   109.33  3.000
 XCX  HAQ   CAQ  CAP   109.35  3.000
 XCX  CAR   CAQ  CAP   113.05  3.000
 XCX  HARA  CAR  HAR   106.67  3.000
 XCX  HARA  CAR  CAT   109.44  3.000
 XCX  HAR   CAR  CAT   109.59  3.000
 XCX  HARA  CAR  CAQ   109.66  3.000
 XCX  HAR   CAR  CAQ   109.65  3.000
 XCX  CAT   CAR  CAQ   111.71  3.000
 XCX  HASA  CAS  HAS   107.14  3.000
 XCX  HASA  CAS  CAZ   110.42  3.000
 XCX  HAS   CAS  CAZ   110.12  3.000
 XCX  HASA  CAS  CAU   108.70  3.000
 XCX  HAS   CAS  CAU   109.36  3.000
 XCX  CAZ   CAS  CAU   111.00  3.000
 XCX  HATA  CAT  HAT   106.02  3.000
 XCX  HATA  CAT  CAR   109.79  3.000
 XCX  HAT   CAT  CAR   110.39  3.000
 XCX  HATA  CAT  N2E   107.12  3.000
 XCX  HAT   CAT  N2E   109.92  3.000
 XCX  CAR   CAT  N2E   113.29  3.000
 XCX  HAUA  CAU  HAU   106.96  3.000
 XCX  HAUA  CAU  CAS   110.05  3.000
 XCX  HAU   CAU  CAS   109.91  3.000
 XCX  HAUA  CAU  N2E   107.63  3.000
 XCX  HAU   CAU  N2E   109.35  3.000
 XCX  CAS   CAU  N2E   112.76  3.000
 XCX  CBF   OAW  CBA   123.29  3.000
 XCX  CBD   OAX  CBB   104.61  3.000
 XCX  CBF   CAY  OAE   112.13  3.000
 XCX  CBF   CAY  OAD   123.57  3.000
 XCX  OAE   CAY  OAD   124.21  3.000
 XCX  CAS   CAZ  CAI   121.13  3.000
 XCX  CAS   CAZ  CAH   121.37  3.000
 XCX  CAI   CAZ  CAH   117.45  3.000
 XCX  OAW   CBA  CAK   126.30  3.000
 XCX  OAW   CBA  CAJ   114.87  3.000
 XCX  CAK   CBA  CAJ   118.82  3.000
 XCX  OAX   CBB  N2E   117.37  3.000
 XCX  OAX   CBB  N1V   115.31  3.000
 XCX  N2E   CBB  N1V   127.32  3.000
 XCX  CBD   CBC  CAL   119.19  3.000
 XCX  CBD   CBC  N1V   109.12  3.000
 XCX  CAL   CBC  N1V   131.69  3.000
 XCX  CBC   CBD  OAX   106.94  3.000
 XCX  CBC   CBD  CAM   124.54  3.000
 XCX  OAX   CBD  CAM   128.53  3.000
 XCX  CAY   CBF  OAW   109.10  3.000
 XCX  CAY   CBF  CAC   114.83  3.000
 XCX  OAW   CBF  CAC   112.20  3.000
 XCX  CAY   CBF  CAB   106.15  3.000
 XCX  OAW   CBF  CAB   104.51  3.000
 XCX  CAC   CBF  CAB   109.38  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
 XCX  CONST_01  CAF   CAL  CBC  N1V   180.00   0.0  0
 XCX  CONST_02  CAM   CBD  CBC  N1V   180.00   0.0  0
 XCX  CONST_03  OAX   CBD  CBC  N1V     0.00   0.0  0
 XCX  CONST_04  CBD   OAX  CBB  N1V     0.00   0.0  0
 XCX  CONST_05  CBD   CAM  CAG  CAF     0.00   0.0  0
 XCX  CONST_06  CBD   CBC  CAL  CAF     0.00   0.0  0
 XCX  CONST_07  CBC   CAL  CAF  CAG     0.00   0.0  0
 XCX  CONST_08  OAX   CBD  CAM  CAG   180.00   0.0  0
 XCX  CONST_09  CBC   CBD  CAM  CAG     0.00   0.0  0
 XCX  CONST_10  CAK   CAI  CAZ  CAH     0.00   0.0  0
 XCX  CONST_11  CAK   CBA  CAJ  CAH     0.00   0.0  0
 XCX  CONST_12  CAJ   CAH  CAZ  CAI     0.00   0.0  0
 XCX  CONST_13  CAJ   CBA  CAK  CAI     0.00   0.0  0
 XCX  CONST_14  CAM   CAG  CAF  CAL     0.00   0.0  0
 XCX  CONST_15  CBB   N1V  CBC  CAL   180.00   0.0  0
 XCX  CONST_16  CAM   CBD  CBC  CAL     0.00   0.0  0
 XCX  CONST_17  OAX   CBD  CBC  CAL   180.00   0.0  0
 XCX  CONST_18  CBB   OAX  CBD  CAM   180.00   0.0  0
 XCX  CONST_19  CBC   N1V  CBB  OAX     0.00   0.0  0
 XCX  CONST_20  CBA   CAJ  CAH  CAZ     0.00   0.0  0
 XCX  CONST_21  CBA   CAK  CAI  CAZ     0.00   0.0  0
 XCX  CONST_22  CBD   CBC  N1V  CBB     0.00   0.0  0
 XCX  CONST_23  CBC   CBD  OAX  CBB     0.00   0.0  0
 XCX  CONST_24  CBC   N1V  CBB  N2E   180.00   0.0  0
 XCX  CONST_25  CBD   OAX  CBB  N2E   180.00   0.0  0
 XCX  CONST_26  OAW   CBA  CAJ  CAH   180.00   0.0  0
 XCX  CONST_27  OAW   CBA  CAK  CAI   180.00   0.0  0
 XCX  CONST_28  CAS   CAZ  CAH  CAJ   180.00   0.0  0
 XCX  CONST_29  CAS   CAZ  CAI  CAK   180.00   0.0  0
 XCX  CONST_30  HAL   CAL  CBC  N1V     0.00   0.0  0
 XCX  CONST_31  HAM   CAM  CAG  CAF   180.00   0.0  0
 XCX  CONST_32  HAI   CAI  CAZ  CAH   180.00   0.0  0
 XCX  CONST_33  HAH   CAH  CAZ  CAI   180.00   0.0  0
 XCX  CONST_34  HAK   CAK  CBA  CAJ   180.00   0.0  0
 XCX  CONST_35  HAJ   CAJ  CBA  CAK   180.00   0.0  0
 XCX  CONST_36  HAG   CAG  CAF  CAL   180.00   0.0  0
 XCX  CONST_37  HAF   CAF  CAG  CAM   180.00   0.0  0
 XCX  CONST_38  CAT   N2E  CBB  N1V   180.00   0.0  0
 XCX  CONST_39  CAU   N2E  CBB  N1V     0.00   0.0  0
 XCX  CONST_40  OAX   CBB  N2E  CAT     0.00   0.0  0
 XCX  CONST_41  OAX   CBB  N2E  CAU   180.00   0.0  0
 XCX  CONST_42  HOAE  OAE  CAY  OAD     0.00   0.0  0
 XCX  Var_01    CAU   CAS  CAZ  CAH    95.11  30.0  1
 XCX  Var_02    CAZ   CAS  CAU  N2E  -178.63  30.0  3
 XCX  Var_03    CBB   N2E  CAT  CAR   -90.46  30.0  2
 XCX  Var_04    CAQ   CAR  CAT  N2E  -179.00  30.0  1
 XCX  Var_05    CAP   CAO  CAN  CAA   179.85  30.0  3
 XCX  Var_06    OAD   CAY  CBF  CAB   -88.66  30.0  3
 XCX  Var_07    CAQ   CAP  CAO  CAN   179.73  30.0  1
 XCX  Var_08    CAR   CAQ  CAP  CAO   179.35  30.0  1
 XCX  Var_09    CAT   CAR  CAQ  CAP   179.39  30.0  2
 XCX  Var_10    HAC   CAC  CBF  CAB    63.48  30.0  3
 XCX  Var_11    HAB   CAB  CBF  CAC    62.15  30.0  3
 XCX  Var_12    HAA   CAA  CAN  CAO   -59.94  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
 XCX  plan-1  CAH   0.020
 XCX  plan-1  CAI   0.020
 XCX  plan-1  CAJ   0.020
 XCX  plan-1  CAK   0.020
 XCX  plan-1  CAS   0.020
 XCX  plan-1  OAW   0.020
 XCX  plan-1  CAZ   0.020
 XCX  plan-1  CBA   0.020
 XCX  plan-1  HAH   0.020
 XCX  plan-1  HAI   0.020
 XCX  plan-1  HAJ   0.020
 XCX  plan-1  HAK   0.020
 XCX  plan-2  N1V   0.020
 XCX  plan-2  N2E   0.020
 XCX  plan-2  CAF   0.020
 XCX  plan-2  CAG   0.020
 XCX  plan-2  CAL   0.020
 XCX  plan-2  CAM   0.020
 XCX  plan-2  OAX   0.020
 XCX  plan-2  CBB   0.020
 XCX  plan-2  CBC   0.020
 XCX  plan-2  CBD   0.020
 XCX  plan-2  HAF   0.020
 XCX  plan-2  HAG   0.020
 XCX  plan-2  HAL   0.020
 XCX  plan-2  HAM   0.020
 XCX  plan-3  N2E   0.020
 XCX  plan-3  CAT   0.020
 XCX  plan-3  CAU   0.020
 XCX  plan-3  CBB   0.020
 XCX  plan-4  OAD   0.020
 XCX  plan-4  OAE   0.020
 XCX  plan-4  CAY   0.020
 XCX  plan-4  CBF   0.020
 XCX  plan-4  HOAE  0.020

