# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 08:38:01 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
#
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
 XZN  XZN  4-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile  ligand  65  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XZN
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
 XZN  CAA   C   CH3   0  -0.443    0.4824  -1.8078   2.0754
 XZN  CAC   C   CH2   0  -0.261   -6.1107   0.4272  -0.5771
 XZN  NAD   N   NS    0  -0.243    4.7492   5.1883  -0.2390
 XZN  CL1   CL  CL    0  -0.082    3.3261  -1.9931  -2.4211
 XZN  CL2   CL  CL    0  -0.081    6.4182  -2.0833   1.9566
 XZN  CAH   C   CR16  0  -0.081    1.3351   4.5479  -0.5794
 XZN  CAK   C   CR16  0  -0.452   -1.1838   2.0822  -0.1482
 XZN  CAL   C   CR16  0  -0.451    0.9741   0.7168   0.9827
 XZN  CAM   C   CH2   0  -0.488   -4.8673  -0.1202   0.1153
 XZN  CAN   C   CH2   0  -0.180   -3.6825   0.7857  -0.1420
 XZN  CAO   C   CH3   0  -0.518  -11.0958  -2.0695   0.1217
 XZN  CAQ   C   CH2   0  -0.286   -8.4975   0.4964  -0.6610
 XZN  CAP   C   CH2   0  -0.293   -7.4205  -1.6018  -0.3856
 XZN  CAS   C   CH2   0  -0.283   -9.7803  -0.0805  -0.0957
 XZN  CAR   C   CH2   0  -0.281   -8.7044  -2.1795   0.1794
 XZN  NAT   N   N     0  -0.442    0.1777   3.9574  -0.6197
 XZN  OAV   O   O2    0  -0.454   -0.5676  -1.0470   1.5078
 XZN  CAX   C   CR6   0   0.456    4.8337  -1.9110  -0.2025
 XZN  CAY   C   CR6   0  -0.131    3.9383  -1.2141  -1.0098
 XZN  CAZ   C   CR16  0  -0.282    4.8959   0.0226   1.2654
 XZN  CBA   C   CR6   0  -0.173    2.5128   3.9243  -0.1170
 XZN  CBB   C   CR6   0   0.283    3.9977   0.6914   0.4392
 XZN  CBC   C   CR6   0   0.351   -0.2658   0.1438   0.9807
 XZN  CBD   C   CR6   0   0.342   -1.3723   0.8364   0.3872
 XZN  CBE   C   CR6   0   0.438    2.4642   2.6128   0.3515
 XZN  CBF   C   CR66  0   0.199    0.0894   2.6934  -0.1385
 XZN  CBG   C   CR66  0   0.067    1.1914   1.9862   0.3937
 XZN  NBH   N   NT    0  -0.423   -7.3398  -0.1798  -0.1070
 XZN  CAJ   C   CR16  0  -0.245    3.5245   0.0717  -0.7133
 XZN  NBI   N   NT    0  -0.411   -9.8615  -1.5014  -0.3668
 XZN  C01   C   CH3   0  -0.412    6.3703  -3.2885  -1.3017
 XZN  CAI   C   CR6   0  -0.132    5.3140  -1.2513   0.9267
 XZN  HAA1  H   HCH3  0   0.237    0.9295  -1.3021   2.9345
 XZN  HAA2  H   HCH3  0   0.270    0.0414  -2.7443   2.4057
 XZN  HAA3  H   HCH3  0   0.227    1.2644  -2.0229   1.3421
 XZN  H011  H   HCH3  0   0.249    6.5739  -4.3508  -1.4103
 XZN  H012  H   HCH3  0   0.229    6.2117  -2.8538  -2.2902
 XZN  H013  H   HCH3  0   0.229    7.2316  -2.8082  -0.8340
 XZN  HAC1  H   HCH2  0   0.231   -6.1838   1.5016  -0.3797
 XZN  HAC2  H   HCH2  0   0.196   -5.9955   0.3227  -1.6701
 XZN  HAM1  H   HCH2  0   0.240   -5.0539  -0.1848   1.1903
 XZN  HAM2  H   HCH2  0   0.244   -4.6355  -1.1258  -0.2426
 XZN  HAH   H   HCR6  0   0.285    1.3913   5.5667  -0.9474
 XZN  HAK   H   HCR6  0   0.294   -1.9996   2.6439  -0.5814
 XZN  HAL   H   HCR6  0   0.300    1.7950   0.2106   1.4660
 XZN  HAN1  H   HCH2  0   0.233   -3.5243   0.9286  -1.2171
 XZN  HAN2  H   HCH2  0   0.234   -3.8549   1.7721   0.3026
 XZN  HAO1  H   HCH3  0   0.232  -11.9476  -1.5757  -0.3486
 XZN  HAO2  H   HCH3  0   0.232  -11.1443  -3.1308  -0.1272
 XZN  HAO3  H   HCH3  0   0.190  -11.2148  -1.9772   1.2130
 XZN  HAP1  H   HCH2  0   0.241   -6.5792  -2.1191   0.0780
 XZN  HAP2  H   HCH2  0   0.189   -7.3707  -1.8056  -1.4698
 XZN  HAR1  H   HCH2  0   0.235   -8.7611  -3.2420  -0.0692
 XZN  HAR2  H   HCH2  0   0.187   -8.6731  -2.1076   1.2811
 XZN  HAQ1  H   HCH2  0   0.189   -8.5242   0.4213  -1.7622
 XZN  HAQ2  H   HCH2  0   0.237   -8.4407   1.5594  -0.4152
 XZN  HAS1  H   HCH2  0   0.187   -9.8279   0.1302   0.9875
 XZN  HAS2  H   HCH2  0   0.234  -10.6336   0.4220  -0.5580
 XZN  HAU   H   HNH1  0   0.416    4.3529   2.5856   1.1067
 XZN  HAJ   H   HCR6  0   0.306    2.8470   0.5824  -1.3837
 XZN  HAZ   H   HCR6  0   0.302    5.2618   0.4947   2.1673
 XZN  CAG   C   CSP   0   0.018    3.7458   4.6213  -0.1854
 XZN  NAU   N   NH1   0  -0.784    3.6026   1.9868   0.7921
 XZN  OAW   O   O2    0  -0.454   -2.5311   0.1822   0.4364
 XZN  O02   O   O2    0  -0.463    5.2021  -3.1737  -0.4884

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
 XZN  CAA  OAV   single    1.415  0.020  1.415
 XZN  O02  CAX   single    1.346  0.020  1.346
 XZN  O02  C01   single    1.428  0.020  1.428
 XZN  CAC  CAM   single    1.525  0.020  1.525
 XZN  CAC  NBH   single    1.449  0.020  1.449
 XZN  NAD  CAG   triple    1.154  0.020  1.154
 XZN  CL1  CAY   single    1.724  0.020  1.724
 XZN  CL2  CAI   single    1.724  0.020  1.724
 XZN  CAG  CBA   single    1.418  0.020  1.418
 XZN  CAH  NAT   aromatic  1.300  0.020  1.300
 XZN  CAH  CBA   aromatic  1.411  0.020  1.411
 XZN  CAK  CBD   aromatic  1.369  0.020  1.369
 XZN  CAK  CBF   aromatic  1.412  0.020  1.412
 XZN  CAL  CBC   aromatic  1.366  0.020  1.366
 XZN  CAL  CBG   aromatic  1.416  0.020  1.416
 XZN  CAM  CAN   single    1.513  0.020  1.513
 XZN  CAN  OAW   single    1.423  0.020  1.423
 XZN  CAO  NBI   single    1.444  0.020  1.444
 XZN  CAP  CAR   single    1.517  0.020  1.517
 XZN  CAP  NBH   single    1.451  0.020  1.451
 XZN  CAQ  CAS   single    1.516  0.020  1.516
 XZN  CAQ  NBH   single    1.451  0.020  1.451
 XZN  CAR  NBI   single    1.448  0.020  1.448
 XZN  CAS  NBI   single    1.449  0.020  1.449
 XZN  NAT  CBF   aromatic  1.355  0.020  1.355
 XZN  NAU  CBB   single    1.400  0.020  1.400
 XZN  NAU  CBE   single    1.372  0.020  1.372
 XZN  OAV  CBC   single    1.337  0.020  1.337
 XZN  OAW  CBD   single    1.332  0.020  1.332
 XZN  CAX  CAY   aromatic  1.393  0.020  1.393
 XZN  CAX  CAI   aromatic  1.393  0.020  1.393
 XZN  CAY  CAJ   aromatic  1.383  0.020  1.383
 XZN  CAZ  CBB   aromatic  1.392  0.020  1.392
 XZN  CAZ  CAI   aromatic  1.383  0.020  1.383
 XZN  CBA  CBE   aromatic  1.394  0.020  1.394
 XZN  CBB  CAJ   aromatic  1.391  0.020  1.391
 XZN  CBC  CBD   aromatic  1.434  0.020  1.434
 XZN  CBE  CBG   aromatic  1.419  0.020  1.419
 XZN  CBF  CBG   aromatic  1.413  0.020  1.413
 XZN  CAA  HAA1  single    0.970  0.020  1.090
 XZN  CAA  HAA2  single    0.970  0.020  1.090
 XZN  CAA  HAA3  single    0.970  0.020  1.090
 XZN  C01  H011  single    0.970  0.020  1.090
 XZN  C01  H012  single    0.970  0.020  1.090
 XZN  C01  H013  single    0.970  0.020  1.090
 XZN  CAC  HAC1  single    0.970  0.020  1.090
 XZN  CAC  HAC2  single    0.970  0.020  1.090
 XZN  CAM  HAM1  single    0.970  0.020  1.090
 XZN  CAM  HAM2  single    0.970  0.020  1.090
 XZN  CAH  HAH   single    0.930  0.020  1.080
 XZN  CAK  HAK   single    0.930  0.020  1.080
 XZN  CAL  HAL   single    0.930  0.020  1.080
 XZN  CAN  HAN1  single    0.970  0.020  1.090
 XZN  CAN  HAN2  single    0.970  0.020  1.090
 XZN  CAO  HAO1  single    0.970  0.020  1.090
 XZN  CAO  HAO2  single    0.970  0.020  1.090
 XZN  CAO  HAO3  single    0.970  0.020  1.090
 XZN  CAP  HAP1  single    0.970  0.020  1.090
 XZN  CAP  HAP2  single    0.970  0.020  1.090
 XZN  CAR  HAR1  single    0.970  0.020  1.090
 XZN  CAR  HAR2  single    0.970  0.020  1.090
 XZN  CAQ  HAQ1  single    0.970  0.020  1.090
 XZN  CAQ  HAQ2  single    0.970  0.020  1.090
 XZN  CAS  HAS1  single    0.970  0.020  1.090
 XZN  CAS  HAS2  single    0.970  0.020  1.090
 XZN  NAU  HAU   single    0.890  0.020  1.040
 XZN  CAJ  HAJ   single    0.930  0.020  1.080
 XZN  CAZ  HAZ   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
 XZN  HAA3  CAA  HAA2  108.94  3.000
 XZN  HAA3  CAA  HAA1  109.01  3.000
 XZN  HAA2  CAA  HAA1  109.03  3.000
 XZN  HAA3  CAA  OAV   111.55  3.000
 XZN  HAA2  CAA  OAV   106.50  3.000
 XZN  HAA1  CAA  OAV   111.72  3.000
 XZN  HAC2  CAC  HAC1  106.16  3.000
 XZN  HAC2  CAC  NBH   111.72  3.000
 XZN  HAC1  CAC  NBH   107.21  3.000
 XZN  HAC2  CAC  CAM   109.30  3.000
 XZN  HAC1  CAC  CAM   108.95  3.000
 XZN  NBH   CAC  CAM   113.20  3.000
 XZN  HAH   CAH  CBA   118.89  3.000
 XZN  HAH   CAH  NAT   117.53  3.000
 XZN  CBA   CAH  NAT   123.56  3.000
 XZN  HAK   CAK  CBF   117.27  3.000
 XZN  HAK   CAK  CBD   121.71  3.000
 XZN  CBF   CAK  CBD   121.01  3.000
 XZN  HAL   CAL  CBG   119.36  3.000
 XZN  HAL   CAL  CBC   119.64  3.000
 XZN  CBG   CAL  CBC   120.98  3.000
 XZN  HAM2  CAM  HAM1  107.70  3.000
 XZN  HAM2  CAM  CAN   109.22  3.000
 XZN  HAM1  CAM  CAN   109.65  3.000
 XZN  HAM2  CAM  CAC   110.78  3.000
 XZN  HAM1  CAM  CAC   109.18  3.000
 XZN  CAN   CAM  CAC   110.27  3.000
 XZN  HAN2  CAN  HAN1  107.66  3.000
 XZN  HAN2  CAN  OAW   110.14  3.000
 XZN  HAN1  CAN  OAW   109.71  3.000
 XZN  HAN2  CAN  CAM   110.29  3.000
 XZN  HAN1  CAN  CAM   110.96  3.000
 XZN  OAW   CAN  CAM   108.09  3.000
 XZN  HAO3  CAO  HAO2  107.61  3.000
 XZN  HAO3  CAO  HAO1  107.74  3.000
 XZN  HAO2  CAO  HAO1  107.89  3.000
 XZN  HAO3  CAO  NBI   113.24  3.000
 XZN  HAO2  CAO  NBI   110.09  3.000
 XZN  HAO1  CAO  NBI   110.09  3.000
 XZN  HAQ2  CAQ  HAQ1  106.96  3.000
 XZN  HAQ2  CAQ  NBH   109.04  3.000
 XZN  HAQ1  CAQ  NBH   111.63  3.000
 XZN  HAQ2  CAQ  CAS   109.29  3.000
 XZN  HAQ1  CAQ  CAS   109.00  3.000
 XZN  NBH   CAQ  CAS   110.82  3.000
 XZN  HAP2  CAP  HAP1  107.15  3.000
 XZN  HAP2  CAP  NBH   111.52  3.000
 XZN  HAP1  CAP  NBH   109.89  3.000
 XZN  HAP2  CAP  CAR   109.48  3.000
 XZN  HAP1  CAP  CAR   108.29  3.000
 XZN  NBH   CAP  CAR   110.41  3.000
 XZN  HAS2  CAS  HAS1  107.07  3.000
 XZN  HAS2  CAS  NBI   109.15  3.000
 XZN  HAS1  CAS  NBI   111.61  3.000
 XZN  HAS2  CAS  CAQ   109.14  3.000
 XZN  HAS1  CAS  CAQ   109.24  3.000
 XZN  NBI   CAS  CAQ   110.54  3.000
 XZN  HAR2  CAR  HAR1  106.96  3.000
 XZN  HAR2  CAR  NBI   111.61  3.000
 XZN  HAR1  CAR  NBI   109.15  3.000
 XZN  HAR2  CAR  CAP   108.83  3.000
 XZN  HAR1  CAR  CAP   109.24  3.000
 XZN  NBI   CAR  CAP   110.94  3.000
 XZN  CBF   NAT  CAH   118.07  3.000
 XZN  CBC   OAV  CAA   118.00  3.000
 XZN  CAI   CAX  CAY   117.03  3.000
 XZN  CAI   CAX  O02   121.47  3.000
 XZN  CAY   CAX  O02   121.49  3.000
 XZN  CAJ   CAY  CAX   122.24  3.000
 XZN  CAJ   CAY  CL1   119.29  3.000
 XZN  CAX   CAY  CL1   118.47  3.000
 XZN  HAZ   CAZ  CAI   120.26  3.000
 XZN  HAZ   CAZ  CBB   120.24  3.000
 XZN  CAI   CAZ  CBB   119.50  3.000
 XZN  CBE   CBA  CAH   119.81  3.000
 XZN  CBE   CBA  CAG   120.61  3.000
 XZN  CAH   CBA  CAG   119.53  3.000
 XZN  CAJ   CBB  CAZ   119.82  3.000
 XZN  CAJ   CBB  NAU   121.67  3.000
 XZN  CAZ   CBB  NAU   118.51  3.000
 XZN  CBD   CBC  OAV   114.79  3.000
 XZN  CBD   CBC  CAL   119.90  3.000
 XZN  OAV   CBC  CAL   125.31  3.000
 XZN  CBC   CBD  OAW   114.76  3.000
 XZN  CBC   CBD  CAK   119.68  3.000
 XZN  OAW   CBD  CAK   125.54  3.000
 XZN  CBG   CBE  CBA   117.18  3.000
 XZN  CBG   CBE  NAU   122.22  3.000
 XZN  CBA   CBE  NAU   120.56  3.000
 XZN  CBG   CBF  NAT   123.34  3.000
 XZN  CBG   CBF  CAK   119.27  3.000
 XZN  NAT   CBF  CAK   117.38  3.000
 XZN  CBF   CBG  CBE   117.85  3.000
 XZN  CBF   CBG  CAL   119.04  3.000
 XZN  CBE   CBG  CAL   123.07  3.000
 XZN  CAP   NBH  CAQ   109.82  3.000
 XZN  CAQ   NBH  CAC   110.96  3.000
 XZN  CAP   NBH  CAC   113.28  3.000
 XZN  HAJ   CAJ  CBB   121.08  3.000
 XZN  HAJ   CAJ  CAY   119.58  3.000
 XZN  CBB   CAJ  CAY   119.33  3.000
 XZN  CAR   NBI  CAS   110.11  3.000
 XZN  CAS   NBI  CAO   111.74  3.000
 XZN  CAR   NBI  CAO   111.79  3.000
 XZN  H013  C01  H012  109.11  3.000
 XZN  H013  C01  H011  108.97  3.000
 XZN  H012  C01  H011  109.02  3.000
 XZN  H013  C01  O02   111.47  3.000
 XZN  H012  C01  O02   111.40  3.000
 XZN  H011  C01  O02   106.78  3.000
 XZN  CAZ   CAI  CAX   122.04  3.000
 XZN  CAZ   CAI  CL2   119.47  3.000
 XZN  CAX   CAI  CL2   118.45  3.000
 XZN  CBA   CAG  NAD   180.00  3.000
 XZN  HAU   NAU  CBE   116.49  3.000
 XZN  HAU   NAU  CBB   114.67  3.000
 XZN  CBE   NAU  CBB   125.14  3.000
 XZN  CBD   OAW  CAN   118.74  3.000
 XZN  C01   O02  CAX   114.85  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
 XZN  CONST_01  CAK   CBF  NAT  CAH   180.00   0.0  0
 XZN  CONST_02  CBG   CBF  NAT  CAH     0.00   0.0  0
 XZN  CONST_03  CBG   CBE  CBA  CAH     0.00   0.0  0
 XZN  CONST_04  CAL   CBC  CBD  CAK     0.00   0.0  0
 XZN  CONST_05  CAL   CBG  CBF  CAK     0.00   0.0  0
 XZN  CONST_06  CBE   CBG  CBF  CAK   180.00   0.0  0
 XZN  CONST_07  CBA   CBE  CBG  CAL   180.00   0.0  0
 XZN  CONST_08  NAT   CBF  CBG  CAL   180.00   0.0  0
 XZN  CONST_09  CBE   CBA  CAH  NAT     0.00   0.0  0
 XZN  CONST_10  CBD   CAK  CBF  NAT   180.00   0.0  0
 XZN  CONST_11  CBE   CBG  CBF  NAT     0.00   0.0  0
 XZN  CONST_12  CBB   CAJ  CAY  CAX     0.00   0.0  0
 XZN  CONST_13  CBB   CAZ  CAI  CAX     0.00   0.0  0
 XZN  CONST_14  CAZ   CAI  CAX  CAY     0.00   0.0  0
 XZN  CONST_15  CAZ   CBB  CAJ  CAY     0.00   0.0  0
 XZN  CONST_16  CBF   NAT  CAH  CBA     0.00   0.0  0
 XZN  CONST_17  CBF   CBG  CBE  CBA     0.00   0.0  0
 XZN  CONST_18  CBE   CBG  CAL  CBC   180.00   0.0  0
 XZN  CONST_19  CBF   CBG  CAL  CBC     0.00   0.0  0
 XZN  CONST_20  CBF   CAK  CBD  CBC     0.00   0.0  0
 XZN  CONST_21  CBG   CBF  CAK  CBD     0.00   0.0  0
 XZN  CONST_22  CBG   CAL  CBC  CBD     0.00   0.0  0
 XZN  CONST_23  CAI   CAX  CAY  CAJ     0.00   0.0  0
 XZN  CONST_24  CAI   CAZ  CBB  CAJ     0.00   0.0  0
 XZN  CONST_25  CAJ   CAY  CAX  O02   180.00   0.0  0
 XZN  CONST_26  CAZ   CAI  CAX  O02   180.00   0.0  0
 XZN  CONST_27  CAI   CAX  CAY  CL1   180.00   0.0  0
 XZN  CONST_28  CBB   CAJ  CAY  CL1   180.00   0.0  0
 XZN  CONST_29  CAY   CAX  CAI  CL2   180.00   0.0  0
 XZN  CONST_30  CBB   CAZ  CAI  CL2   180.00   0.0  0
 XZN  CONST_31  NAT   CAH  CBA  CAG   180.00   0.0  0
 XZN  CONST_32  CBG   CBE  CBA  CAG   180.00   0.0  0
 XZN  CONST_33  NAU   CBE  CBA  CAH   180.00   0.0  0
 XZN  CONST_34  OAV   CBC  CBD  CAK   180.00   0.0  0
 XZN  CONST_35  OAW   CBD  CBC  CAL   180.00   0.0  0
 XZN  CONST_36  NAU   CBE  CBG  CAL     0.00   0.0  0
 XZN  CONST_37  CAI   CAZ  CBB  NAU   180.00   0.0  0
 XZN  CONST_38  CAY   CAJ  CBB  NAU   180.00   0.0  0
 XZN  CONST_39  CBF   CBG  CBE  NAU   180.00   0.0  0
 XZN  CONST_40  CBG   CAL  CBC  OAV   180.00   0.0  0
 XZN  CONST_41  CBF   CAK  CBD  OAW   180.00   0.0  0
 XZN  CONST_42  HAK   CAK  CBF  NAT     0.00   0.0  0
 XZN  CONST_43  HAJ   CAJ  CAY  CAX   180.00   0.0  0
 XZN  CONST_44  HAZ   CAZ  CAI  CAX   180.00   0.0  0
 XZN  CONST_45  HAL   CAL  CBC  CBD   180.00   0.0  0
 XZN  CONST_46  HAH   CAH  CBA  CBE   180.00   0.0  0
 XZN  Var_01    CAR   NBI  CAS  CAQ    57.08  30.0  1
 XZN  Var_02    CAR   CAP  NBH  CAQ   -57.49  30.0  1
 XZN  Var_03    CAS   NBI  CAR  CAP   -57.27  30.0  1
 XZN  Var_04    CAS   CAQ  NBH  CAP    57.78  30.0  1
 XZN  Var_05    NBI   CAR  CAP  NBH    57.78  30.0  1
 XZN  Var_06    NBI   CAS  CAQ  NBH   -57.86  30.0  1
 XZN  Var_07    CBE   NAU  CBB  CAZ  -159.00  30.0  1
 XZN  Var_08    CBB   NAU  CBE  CBA  -133.41  30.0  3
 XZN  Var_09    CAL   CBC  OAV  CAA    -2.37  30.0  2
 XZN  Var_10    CAP   NBH  CAC  CAM   -63.64  30.0  3
 XZN  Var_11    CBC   CBD  OAW  CAN  -179.28  30.0  2
 XZN  Var_12    CAI   CAX  O02  C01   -89.87  30.0  2
 XZN  Var_13    HAO1  CAO  NBI  CAS    59.21  30.0  3
 XZN  Var_14    NBH   CAC  CAM  CAN  -165.13  30.0  1
 XZN  Var_15    H011  C01  O02  CAX   177.37  30.0  3
 XZN  Var_16    HAA1  CAA  OAV  CBC    63.31  30.0  3
 XZN  Var_17    HAN1  CAN  OAW  CBD    61.96  30.0  1
 XZN  Var_18    OAW   CAN  CAM  CAC  -175.66  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
 XZN  plan-1  CL1  0.020
 XZN  plan-1  CL2  0.020
 XZN  plan-1  CAX  0.020
 XZN  plan-1  CAY  0.020
 XZN  plan-1  CAZ  0.020
 XZN  plan-1  CBB  0.020
 XZN  plan-1  CAJ  0.020
 XZN  plan-1  CAI  0.020
 XZN  plan-1  HAJ  0.020
 XZN  plan-1  HAZ  0.020
 XZN  plan-1  NAU  0.020
 XZN  plan-1  O02  0.020
 XZN  plan-2  NAD  0.020
 XZN  plan-2  CAH  0.020
 XZN  plan-2  CAK  0.020
 XZN  plan-2  CAL  0.020
 XZN  plan-2  NAT  0.020
 XZN  plan-2  OAV  0.020
 XZN  plan-2  CBA  0.020
 XZN  plan-2  CBC  0.020
 XZN  plan-2  CBD  0.020
 XZN  plan-2  CBE  0.020
 XZN  plan-2  CBF  0.020
 XZN  plan-2  CBG  0.020
 XZN  plan-2  HAH  0.020
 XZN  plan-2  HAK  0.020
 XZN  plan-2  HAL  0.020
 XZN  plan-2  CAG  0.020
 XZN  plan-2  NAU  0.020
 XZN  plan-2  OAW  0.020

