# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:39:27 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  65  32  .  2021-08-24  2022-09-22
;
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  -0.525  -1.3369   2.6950   0.0332
 XCX  N2E   N  NT     0  -0.519  -1.8687   0.4608  -0.5146
 XCX  CAA   C  CH3    0  -0.663  -8.1435  -5.6414   0.9012
 XCX  CAB   C  CH3    0  -0.672   7.7058  -2.2869   0.2734
 XCX  CAC   C  CH3    0  -0.662   7.2005  -0.0321  -0.6439
 XCX  OAD   O  O      0  -0.593   5.4168  -1.6102   2.1627
 XCX  OAE   O  OC    -1  -0.596   6.7296   0.1921   2.0992
 XCX  CAF   C  CR16   0  -0.264  -2.8884   6.0588   0.3686
 XCX  CAG   C  CR16   0  -0.284  -4.1874   5.6785   0.0325
 XCX  CAH   C  CR16   0  -0.297   2.1816  -1.5280  -1.7163
 XCX  CAI   C  CR16   0  -0.302   2.7089   0.4710  -0.5431
 XCX  CAJ   C  CR16   0  -0.351   3.4494  -2.0175  -1.4564
 XCX  CAK   C  CR16   0  -0.352   3.9846  -0.0046  -0.2670
 XCX  CAL   C  CR16   0  -0.344  -1.8418   5.1416   0.4065
 XCX  CAM   C  CR16   0  -0.342  -4.4932   4.3548  -0.2839
 XCX  CAN   C  CH2    0  -0.419  -7.1214  -4.6385   1.4185
 XCX  CAO   C  CH2    0  -0.407  -6.3772  -3.9219   0.2997
 XCX  CAP   C  CH2    0  -0.412  -5.3534  -2.9129   0.8048
 XCX  CAQ   C  CH2    0  -0.422  -4.6102  -2.2042  -0.3191
 XCX  CAR   C  CH2    0  -0.422  -3.5975  -1.1843   0.1864
 XCX  CAS   C  CH2    0  -0.517   0.3943   0.2455  -1.5156
 XCX  CAT   C  CH2    0  -0.323  -2.8631  -0.5029  -0.9605
 XCX  CAU   C  CH2    0  -0.313  -0.5044   0.0140  -0.2992
 XCX  OAW   O  O2     0  -0.495   5.5730  -1.8387  -0.5510
 XCX  OAX   O  O      0  -0.475  -3.4417   2.1324  -0.5009
 XCX  CAY   C  C      0   0.400   6.2059  -0.8265   1.6096
 XCX  CAZ   C  CR6    0   0.101   1.7833  -0.2699  -1.2696
 XCX  CBA   C  CR6    0   0.383   4.3727  -1.2640  -0.7260
 XCX  CBB   C  CR5    0   0.752  -2.1563   1.7472  -0.3184
 XCX  CBC   C  CR56   0   0.171  -2.1329   3.8204   0.0943
 XCX  CBD   C  CR56   0   0.331  -3.4403   3.4731  -0.2395
 XCX  CBF   C  CT     0   0.084   6.6405  -1.1991   0.1616
 XCX  HAA   H  HCH3   0   0.215  -8.8980  -5.1517   0.2824
 XCX  HAAA  H  HCH3   0   0.215  -7.6670  -6.4096   0.2890
 XCX  HAAB  H  HCH3   0   0.226  -8.6620  -6.1445   1.7181
 XCX  HAB   H  HCH3   0   0.229   8.5702  -1.9121   0.8219
 XCX  HABA  H  HCH3   0   0.235   7.3249  -3.1607   0.8027
 XCX  HABB  H  HCH3   0   0.230   8.0482  -2.6022  -0.7142
 XCX  HAC   H  HCH3   0   0.220   7.4534  -0.3603  -1.6541
 XCX  HACA  H  HCH3   0   0.232   6.5148   0.8102  -0.7269
 XCX  HACB  H  HCH3   0   0.231   8.1128   0.3365  -0.1789
 XCX  HAF   H  HCR6   0   0.255  -2.6885   7.0957   0.6053
 XCX  HAG   H  HCR6   0   0.257  -4.9733   6.4214   0.0146
 XCX  HAH   H  HCR6   0   0.243   1.4912  -2.1379  -2.2878
 XCX  HAI   H  HCR6   0   0.244   2.4364   1.4547  -0.1769
 XCX  HAJ   H  HCR6   0   0.251   3.7370  -2.9964  -1.8209
 XCX  HAK   H  HCR6   0   0.268   4.6532   0.6249   0.3015
 XCX  HAL   H  HCR6   0   0.256  -0.8375   5.4479   0.6677
 XCX  HAM   H  HCR6   0   0.272  -5.4966   4.0469  -0.5455
 XCX  HAN   H  HCH2   0   0.210  -7.6217  -3.8994   2.0519
 XCX  HANA  H  HCH2   0   0.210  -6.3996  -5.1499   2.0630
 XCX  HAO   H  HCH2   0   0.207  -5.8749  -4.6619  -0.3332
 XCX  HAOA  H  HCH2   0   0.207  -7.0997  -3.4121  -0.3474
 XCX  HAP   H  HCH2   0   0.210  -5.8561  -2.1699   1.4336
 XCX  HAPA  H  HCH2   0   0.210  -4.6315  -3.4209   1.4536
 XCX  HAQ   H  HCH2   0   0.215  -4.0998  -2.9469  -0.9418
 XCX  HAQA  H  HCH2   0   0.215  -5.3328  -1.7044  -0.9733
 XCX  HAR   H  HCH2   0   0.226  -4.1067  -0.4311   0.7945
 XCX  HARA  H  HCH2   0   0.225  -2.8723  -1.6785   0.8409
 XCX  HAS   H  HCH2   0   0.246  -0.0418  -0.2497  -2.3869
 XCX  HASA  H  HCH2   0   0.252   0.4167   1.3155  -1.7336
 XCX  HAT   H  HCH2   0   0.258  -3.5735  -0.0205  -1.6327
 XCX  HATA  H  HCH2   0   0.255  -2.3400  -1.2503  -1.5607
 XCX  HAU   H  HCH2   0   0.260  -0.0902   0.5252   0.5710
 XCX  HAUA  H  HCH2   0   0.264  -0.5398  -1.0490  -0.0564

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    1.452  0.020  1.452
 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    1.527  0.020  1.527
 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    1.525  0.020  1.525
 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   deloc     1.242  0.020  1.242
 XCX  CAY  OAE   deloc     1.246  0.020  1.246
 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  1.384  0.020  1.384
 XCX  CAH  HAH   single    0.930  0.020  1.080
 XCX  CAZ  CAI   aromatic  1.390  0.020  1.390
 XCX  CAI  CAK   aromatic  1.389  0.020  1.389
 XCX  CAI  HAI   single    0.930  0.020  1.080
 XCX  CAJ  CBA   aromatic  1.398  0.020  1.398
 XCX  CAJ  HAJ   single    0.930  0.020  1.080
 XCX  CAK  CBA   aromatic  1.396  0.020  1.396
 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    1.522  0.020  1.522
 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    1.502  0.020  1.502
 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    1.342  0.020  1.342
 XCX  OAW  CBF   single    1.434  0.020  1.434
 XCX  CBD  OAX   aromatic  1.366  0.020  1.366
 XCX  OAX  CBB   aromatic  1.354  0.020  1.354
 XCX  CBF  CAY   single    1.557  0.020  1.557
 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   104.05  3.000
 XCX  CBB   N2E  CAU   118.56  3.000
 XCX  CAU   N2E  CAT   118.95  3.000
 XCX  CBB   N2E  CAT   122.48  3.000
 XCX  HAAB  CAA  HAAA  107.64  3.000
 XCX  HAAB  CAA  HAA   107.64  3.000
 XCX  HAAA  CAA  HAA   107.42  3.000
 XCX  HAAB  CAA  CAN   111.62  3.000
 XCX  HAAA  CAA  CAN   111.16  3.000
 XCX  HAA   CAA  CAN   111.16  3.000
 XCX  HABB  CAB  HABA  108.49  3.000
 XCX  HABB  CAB  HAB   107.80  3.000
 XCX  HABA  CAB  HAB   107.96  3.000
 XCX  HABB  CAB  CBF   111.00  3.000
 XCX  HABA  CAB  CBF   111.28  3.000
 XCX  HAB   CAB  CBF   110.19  3.000
 XCX  HACB  CAC  HACA  107.36  3.000
 XCX  HACB  CAC  HAC   107.63  3.000
 XCX  HACA  CAC  HAC   107.93  3.000
 XCX  HACB  CAC  CBF   109.96  3.000
 XCX  HACA  CAC  CBF   113.64  3.000
 XCX  HAC   CAC  CBF   110.11  3.000
 XCX  HAF   CAF  CAL   119.11  3.000
 XCX  HAF   CAF  CAG   119.07  3.000
 XCX  CAL   CAF  CAG   121.82  3.000
 XCX  HAG   CAG  CAM   119.26  3.000
 XCX  HAG   CAG  CAF   119.57  3.000
 XCX  CAM   CAG  CAF   121.17  3.000
 XCX  HAH   CAH  CAZ   119.67  3.000
 XCX  HAH   CAH  CAJ   118.91  3.000
 XCX  CAZ   CAH  CAJ   121.41  3.000
 XCX  HAI   CAI  CAZ   119.50  3.000
 XCX  HAI   CAI  CAK   118.31  3.000
 XCX  CAZ   CAI  CAK   122.19  3.000
 XCX  HAJ   CAJ  CBA   119.18  3.000
 XCX  HAJ   CAJ  CAH   119.98  3.000
 XCX  CBA   CAJ  CAH   120.84  3.000
 XCX  HAK   CAK  CBA   121.80  3.000
 XCX  HAK   CAK  CAI   118.26  3.000
 XCX  CBA   CAK  CAI   119.93  3.000
 XCX  HAL   CAL  CBC   121.22  3.000
 XCX  HAL   CAL  CAF   121.19  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   109.28  3.000
 XCX  HAN   CAN  CAO   109.31  3.000
 XCX  HANA  CAN  CAA   109.58  3.000
 XCX  HAN   CAN  CAA   109.55  3.000
 XCX  CAO   CAN  CAA   112.86  3.000
 XCX  HAOA  CAO  HAO   105.98  3.000
 XCX  HAOA  CAO  CAP   109.32  3.000
 XCX  HAO   CAO  CAP   109.32  3.000
 XCX  HAOA  CAO  CAN   109.30  3.000
 XCX  HAO   CAO  CAN   109.30  3.000
 XCX  CAP   CAO  CAN   113.36  3.000
 XCX  HAPA  CAP  HAP   106.08  3.000
 XCX  HAPA  CAP  CAQ   109.35  3.000
 XCX  HAP   CAP  CAQ   109.39  3.000
 XCX  HAPA  CAP  CAO   109.39  3.000
 XCX  HAP   CAP  CAO   109.34  3.000
 XCX  CAQ   CAP  CAO   113.05  3.000
 XCX  HAQA  CAQ  HAQ   106.10  3.000
 XCX  HAQA  CAQ  CAR   109.34  3.000
 XCX  HAQ   CAQ  CAR   109.44  3.000
 XCX  HAQA  CAQ  CAP   109.34  3.000
 XCX  HAQ   CAQ  CAP   109.36  3.000
 XCX  CAR   CAQ  CAP   113.03  3.000
 XCX  HARA  CAR  HAR   106.67  3.000
 XCX  HARA  CAR  CAT   109.44  3.000
 XCX  HAR   CAR  CAT   109.58  3.000
 XCX  HARA  CAR  CAQ   109.66  3.000
 XCX  HAR   CAR  CAQ   109.63  3.000
 XCX  CAT   CAR  CAQ   111.73  3.000
 XCX  HASA  CAS  HAS   107.03  3.000
 XCX  HASA  CAS  CAZ   110.48  3.000
 XCX  HAS   CAS  CAZ   110.13  3.000
 XCX  HASA  CAS  CAU   108.61  3.000
 XCX  HAS   CAS  CAU   109.32  3.000
 XCX  CAZ   CAS  CAU   111.17  3.000
 XCX  HATA  CAT  HAT   106.02  3.000
 XCX  HATA  CAT  CAR   109.80  3.000
 XCX  HAT   CAT  CAR   110.36  3.000
 XCX  HATA  CAT  N2E   107.12  3.000
 XCX  HAT   CAT  N2E   109.95  3.000
 XCX  CAR   CAT  N2E   113.28  3.000
 XCX  HAUA  CAU  HAU   106.94  3.000
 XCX  HAUA  CAU  CAS   110.08  3.000
 XCX  HAU   CAU  CAS   109.89  3.000
 XCX  HAUA  CAU  N2E   107.60  3.000
 XCX  HAU   CAU  N2E   109.33  3.000
 XCX  CAS   CAU  N2E   112.80  3.000
 XCX  CBF   OAW  CBA   122.65  3.000
 XCX  CBD   OAX  CBB   104.62  3.000
 XCX  CBF   CAY  OAE   116.35  3.000
 XCX  CBF   CAY  OAD   116.13  3.000
 XCX  OAE   CAY  OAD   127.45  3.000
 XCX  CAS   CAZ  CAI   121.22  3.000
 XCX  CAS   CAZ  CAH   121.45  3.000
 XCX  CAI   CAZ  CAH   117.28  3.000
 XCX  OAW   CBA  CAK   126.31  3.000
 XCX  OAW   CBA  CAJ   115.34  3.000
 XCX  CAK   CBA  CAJ   118.34  3.000
 XCX  OAX   CBB  N2E   117.36  3.000
 XCX  OAX   CBB  N1V   115.28  3.000
 XCX  N2E   CBB  N1V   127.37  3.000
 XCX  CBD   CBC  CAL   119.20  3.000
 XCX  CBD   CBC  N1V   109.11  3.000
 XCX  CAL   CBC  N1V   131.69  3.000
 XCX  CBC   CBD  OAX   106.94  3.000
 XCX  CBC   CBD  CAM   124.53  3.000
 XCX  OAX   CBD  CAM   128.53  3.000
 XCX  CAY   CBF  OAW   111.17  3.000
 XCX  CAY   CBF  CAC   114.25  3.000
 XCX  OAW   CBF  CAC   110.62  3.000
 XCX  CAY   CBF  CAB   107.29  3.000
 XCX  OAW   CBF  CAB   103.77  3.000
 XCX  CAC   CBF  CAB   109.14  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  Var_01    CAU  CAS  CAZ  CAH    97.06  30.0  3
 XCX  Var_02    CAZ  CAS  CAU  N2E  -178.14  30.0  3
 XCX  Var_03    CBB  N2E  CAT  CAR   -90.35  30.0  2
 XCX  Var_04    CAQ  CAR  CAT  N2E  -178.91  30.0  1
 XCX  Var_05    CAP  CAO  CAN  CAA   179.86  30.0  3
 XCX  Var_06    OAD  CAY  CBF  CAB   -78.58  30.0  3
 XCX  Var_07    CAQ  CAP  CAO  CAN   179.80  30.0  1
 XCX  Var_08    CAR  CAQ  CAP  CAO   179.37  30.0  1
 XCX  Var_09    CAT  CAR  CAQ  CAP   179.49  30.0  1
 XCX  Var_10    HAC  CAC  CBF  CAB    61.69  30.0  3
 XCX  Var_11    HAB  CAB  CBF  CAC    63.06  30.0  3
 XCX  Var_12    HAA  CAA  CAN  CAO   -59.97  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

