# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:28:10 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-[(3,4-dichloro-5-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: COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl
#
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
 D88  D88  4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile  ligand  65  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D88
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
 D88  CAA   C   CH3   0  -0.443  -0.4587   1.9181   2.1396
 D88  CAC   C   CH2   0  -0.259   6.1350  -0.1368  -0.6687
 D88  NAD   N   NS    0  -0.243  -4.6925  -4.9685  -0.5429
 D88  CL1   CL  CL    0  -0.080  -5.6207   3.6084  -0.2395
 D88  CL2   CL  CL    0  -0.090  -3.5058   2.3711  -2.2046
 D88  CAH   C   CR16  0  -0.080  -1.2983  -4.2546  -0.9245
 D88  CAI   C   CR6   0   0.022  -4.0701   1.4680  -0.8520
 D88  CAJ   C   CR16  0  -0.477  -4.9674  -0.0055   1.3055
 D88  CAK   C   CR16  0  -0.452   1.2000  -1.7903  -0.3817
 D88  CAL   C   CR16  0  -0.452  -0.9508  -0.5273   0.8767
 D88  CAM   C   CH2   0  -0.478   4.8698   0.4189  -0.0253
 D88  CAN   C   CH2   0  -0.180   3.6909  -0.4865  -0.3081
 D88  CAO   C   CH3   0  -0.527  10.8556   0.0691   0.5277
 D88  CAP   C   CH2   0  -0.294   8.3743   0.4022  -1.3475
 D88  CAQ   C   CH2   0  -0.301   7.7919   0.5208   0.9583
 D88  CAR   C   CH2   0  -0.324   9.5548   1.3314  -1.0896
 D88  CAS   C   CH2   0  -0.321   8.9787   1.4462   1.2056
 D88  NAT   N   N     0  -0.441  -0.1495  -3.6462  -0.9497
 D88  OAV   O   O2    0  -0.454   0.5818   1.2182   1.4833
 D88  CAX   C   CR6   0   0.481  -5.4757   1.2677   1.0891
 D88  CAY   C   CR6   0  -0.147  -5.0089   2.0216   0.0024
 D88  CAZ   C   CR16  0  -0.287  -3.5794   0.1861  -0.6619
 D88  CBA   C   CR6   0  -0.170  -2.4710  -3.6811  -0.3907
 D88  CBB   C   CR6   0   0.342  -4.0221  -0.5442   0.4338
 D88  CBC   C   CR6   0   0.351   0.2821   0.0605   0.8862
 D88  CBD   C   CR6   0   0.342   1.3849  -0.5789   0.2286
 D88  CBE   C   CR6   0   0.438  -2.4270  -2.4050   0.1667
 D88  CBF   C   CR66  0   0.199  -0.0658  -2.4164  -0.3871
 D88  CBG   C   CR66  0   0.069  -1.1646  -1.7605   0.2144
 D88  NBH   N   NT    0  -0.423   7.3039   0.6785  -0.4028
 D88  NBI   N   NT    0  -0.402  10.0707   1.2586   0.2663
 D88  C01   C   CH3   0  -0.444  -6.9128   1.1365   2.9674
 D88  HAA1  H   HCH3  0   0.228  -1.2624   2.1869   1.4485
 D88  HAA2  H   HCH3  0   0.236  -0.8775   1.3384   2.9659
 D88  HAA3  H   HCH3  0   0.270  -0.0163   2.8279   2.5357
 D88  H011  H   HCH3  0   0.239  -7.4072   0.2156   2.6503
 D88  H012  H   HCH3  0   0.238  -6.1364   0.8948   3.6967
 D88  H013  H   HCH3  0   0.270  -7.6452   1.7893   3.4337
 D88  HAC1  H   HCH2  0   0.194   6.2894  -1.1823  -0.3481
 D88  HAC2  H   HCH2  0   0.234   5.9881  -0.1689  -1.7520
 D88  HAM1  H   HCH2  0   0.241   4.9937   0.5098   1.0564
 D88  HAM2  H   HCH2  0   0.238   4.6775   1.4197  -0.4188
 D88  HAH   H   HCR6  0   0.285  -1.3508  -5.2458  -1.3618
 D88  HAZ   H   HCR6  0   0.301  -2.8733  -0.2275  -1.3679
 D88  HAJ   H   HCR6  0   0.308  -5.2916  -0.5929   2.1540
 D88  HAK   H   HCR6  0   0.294   2.0131  -2.3142  -0.8641
 D88  HAL   H   HCR6  0   0.300  -1.7696  -0.0601   1.4014
 D88  HAN1  H   HCH2  0   0.232   3.5285  -0.5901  -1.3868
 D88  HAN2  H   HCH2  0   0.232   3.8710  -1.4881   0.0985
 D88  HAO1  H   HCH3  0   0.231  11.6764   0.0084  -0.1886
 D88  HAO2  H   HCH3  0   0.231  11.2931   0.1350   1.5255
 D88  HAO3  H   HCH3  0   0.198  10.3055  -0.8800   0.4778
 D88  HAP1  H   HCH2  0   0.237   8.0048   0.5686  -2.3627
 D88  HAP2  H   HCH2  0   0.192   8.7020  -0.6513  -1.2959
 D88  HAR1  H   HCH2  0   0.235  10.3591   1.1150  -1.7965
 D88  HAR2  H   HCH2  0   0.227   9.2295   2.3604  -1.2772
 D88  HAQ1  H   HCH2  0   0.194   8.0726  -0.5288   1.1573
 D88  HAQ2  H   HCH2  0   0.239   7.0019   0.7710   1.6694
 D88  HAS1  H   HCH2  0   0.228   8.6310   2.4821   1.1287
 D88  HAS2  H   HCH2  0   0.235   9.3496   1.3063   2.2235
 D88  HAU   H   HNH1  0   0.415  -4.2647  -2.4733   1.0391
 D88  CAG   C   CSP   0   0.020  -3.6962  -4.3909  -0.4749
 D88  NAU   N   NH1   0  -0.791  -3.5633  -1.8364   0.6892
 D88  OAW   O   O2    0  -0.454   2.5373   0.0843   0.2993
 D88  O02   O   O2    0  -0.452  -6.3880   1.8556   1.8635

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
 D88  CAA  OAV   single    1.415  0.020  1.415
 D88  O02  CAX   single    1.333  0.020  1.333
 D88  O02  C01   single    1.418  0.020  1.418
 D88  CAC  CAM   single    1.524  0.020  1.524
 D88  CAC  NBH   single    1.450  0.020  1.450
 D88  NAD  CAG   triple    1.154  0.020  1.154
 D88  CL1  CAY   single    1.718  0.020  1.718
 D88  CL2  CAI   single    1.722  0.020  1.722
 D88  CAG  CBA   single    1.418  0.020  1.418
 D88  CAH  NAT   aromatic  1.300  0.020  1.300
 D88  CAH  CBA   aromatic  1.410  0.020  1.410
 D88  CAI  CAY   aromatic  1.385  0.020  1.385
 D88  CAI  CAZ   aromatic  1.386  0.020  1.386
 D88  CAJ  CAX   aromatic  1.388  0.020  1.388
 D88  CAJ  CBB   aromatic  1.394  0.020  1.394
 D88  CAK  CBD   aromatic  1.369  0.020  1.369
 D88  CAK  CBF   aromatic  1.412  0.020  1.412
 D88  CAL  CBC   aromatic  1.366  0.020  1.366
 D88  CAL  CBG   aromatic  1.416  0.020  1.416
 D88  CAM  CAN   single    1.513  0.020  1.513
 D88  CAN  OAW   single    1.423  0.020  1.423
 D88  CAO  NBI   single    1.449  0.020  1.449
 D88  CAP  CAR   single    1.524  0.020  1.524
 D88  CAP  NBH   single    1.454  0.020  1.454
 D88  CAQ  CAS   single    1.525  0.020  1.525
 D88  CAQ  NBH   single    1.455  0.020  1.455
 D88  CAR  NBI   single    1.453  0.020  1.453
 D88  CAS  NBI   single    1.453  0.020  1.453
 D88  NAT  CBF   aromatic  1.355  0.020  1.355
 D88  NAU  CBB   single    1.395  0.020  1.395
 D88  NAU  CBE   single    1.374  0.020  1.374
 D88  OAV  CBC   single    1.337  0.020  1.337
 D88  OAW  CBD   single    1.331  0.020  1.331
 D88  CAX  CAY   aromatic  1.403  0.020  1.403
 D88  CAZ  CBB   aromatic  1.389  0.020  1.389
 D88  CBA  CBE   aromatic  1.393  0.020  1.393
 D88  CBC  CBD   aromatic  1.434  0.020  1.434
 D88  CBE  CBG   aromatic  1.418  0.020  1.418
 D88  CBF  CBG   aromatic  1.414  0.020  1.414
 D88  CAA  HAA1  single    0.970  0.020  1.090
 D88  CAA  HAA2  single    0.970  0.020  1.090
 D88  CAA  HAA3  single    0.970  0.020  1.090
 D88  C01  H011  single    0.970  0.020  1.090
 D88  C01  H012  single    0.970  0.020  1.090
 D88  C01  H013  single    0.970  0.020  1.090
 D88  CAC  HAC1  single    0.970  0.020  1.090
 D88  CAC  HAC2  single    0.970  0.020  1.090
 D88  CAM  HAM1  single    0.970  0.020  1.090
 D88  CAM  HAM2  single    0.970  0.020  1.090
 D88  CAH  HAH   single    0.930  0.020  1.080
 D88  CAZ  HAZ   single    0.930  0.020  1.080
 D88  CAJ  HAJ   single    0.930  0.020  1.080
 D88  CAK  HAK   single    0.930  0.020  1.080
 D88  CAL  HAL   single    0.930  0.020  1.080
 D88  CAN  HAN1  single    0.970  0.020  1.090
 D88  CAN  HAN2  single    0.970  0.020  1.090
 D88  CAO  HAO1  single    0.970  0.020  1.090
 D88  CAO  HAO2  single    0.970  0.020  1.090
 D88  CAO  HAO3  single    0.970  0.020  1.090
 D88  CAP  HAP1  single    0.970  0.020  1.090
 D88  CAP  HAP2  single    0.970  0.020  1.090
 D88  CAR  HAR1  single    0.970  0.020  1.090
 D88  CAR  HAR2  single    0.970  0.020  1.090
 D88  CAQ  HAQ1  single    0.970  0.020  1.090
 D88  CAQ  HAQ2  single    0.970  0.020  1.090
 D88  CAS  HAS1  single    0.970  0.020  1.090
 D88  CAS  HAS2  single    0.970  0.020  1.090
 D88  NAU  HAU   single    0.890  0.020  1.040

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
 D88  HAA3  CAA  HAA2  108.95  3.000
 D88  HAA3  CAA  HAA1  108.90  3.000
 D88  HAA2  CAA  HAA1  109.06  3.000
 D88  HAA3  CAA  OAV   106.48  3.000
 D88  HAA2  CAA  OAV   111.72  3.000
 D88  HAA1  CAA  OAV   111.64  3.000
 D88  HAC2  CAC  HAC1  106.17  3.000
 D88  HAC2  CAC  NBH   107.85  3.000
 D88  HAC1  CAC  NBH   111.50  3.000
 D88  HAC2  CAC  CAM   108.50  3.000
 D88  HAC1  CAC  CAM   109.79  3.000
 D88  NBH   CAC  CAM   112.75  3.000
 D88  HAH   CAH  CBA   118.94  3.000
 D88  HAH   CAH  NAT   117.55  3.000
 D88  CBA   CAH  NAT   123.49  3.000
 D88  CAZ   CAI  CAY   121.68  3.000
 D88  CAZ   CAI  CL2   118.49  3.000
 D88  CAY   CAI  CL2   119.82  3.000
 D88  HAJ   CAJ  CBB   118.94  3.000
 D88  HAJ   CAJ  CAX   120.71  3.000
 D88  CBB   CAJ  CAX   120.35  3.000
 D88  HAK   CAK  CBF   117.24  3.000
 D88  HAK   CAK  CBD   121.75  3.000
 D88  CBF   CAK  CBD   121.00  3.000
 D88  HAL   CAL  CBG   119.34  3.000
 D88  HAL   CAL  CBC   119.69  3.000
 D88  CBG   CAL  CBC   120.95  3.000
 D88  HAM2  CAM  HAM1  107.48  3.000
 D88  HAM2  CAM  CAN   110.10  3.000
 D88  HAM1  CAM  CAN   108.86  3.000
 D88  HAM2  CAM  CAC   109.14  3.000
 D88  HAM1  CAM  CAC   110.74  3.000
 D88  CAN   CAM  CAC   110.47  3.000
 D88  HAN2  CAN  HAN1  107.65  3.000
 D88  HAN2  CAN  OAW   109.97  3.000
 D88  HAN1  CAN  OAW   109.75  3.000
 D88  HAN2  CAN  CAM   110.46  3.000
 D88  HAN1  CAN  CAM   110.85  3.000
 D88  OAW   CAN  CAM   108.17  3.000
 D88  HAO3  CAO  HAO2  107.13  3.000
 D88  HAO3  CAO  HAO1  107.39  3.000
 D88  HAO2  CAO  HAO1  107.58  3.000
 D88  HAO3  CAO  NBI   115.47  3.000
 D88  HAO2  CAO  NBI   109.42  3.000
 D88  HAO1  CAO  NBI   109.55  3.000
 D88  HAP2  CAP  HAP1  106.79  3.000
 D88  HAP2  CAP  NBH   111.67  3.000
 D88  HAP1  CAP  NBH   109.00  3.000
 D88  HAP2  CAP  CAR   110.11  3.000
 D88  HAP1  CAP  CAR   109.03  3.000
 D88  NBH   CAP  CAR   110.14  3.000
 D88  HAQ2  CAQ  HAQ1  106.52  3.000
 D88  HAQ2  CAQ  NBH   109.99  3.000
 D88  HAQ1  CAQ  NBH   110.91  3.000
 D88  HAQ2  CAQ  CAS   108.56  3.000
 D88  HAQ1  CAQ  CAS   110.46  3.000
 D88  NBH   CAQ  CAS   110.30  3.000
 D88  HAR2  CAR  HAR1  107.10  3.000
 D88  HAR2  CAR  NBI   108.21  3.000
 D88  HAR1  CAR  NBI   109.43  3.000
 D88  HAR2  CAR  CAP   108.28  3.000
 D88  HAR1  CAR  CAP   109.87  3.000
 D88  NBI   CAR  CAP   113.73  3.000
 D88  HAS2  CAS  HAS1  107.11  3.000
 D88  HAS2  CAS  NBI   109.32  3.000
 D88  HAS1  CAS  NBI   108.38  3.000
 D88  HAS2  CAS  CAQ   109.73  3.000
 D88  HAS1  CAS  CAQ   108.39  3.000
 D88  NBI   CAS  CAQ   113.69  3.000
 D88  CBF   NAT  CAH   118.11  3.000
 D88  CBC   OAV  CAA   118.07  3.000
 D88  CAY   CAX  CAJ   119.47  3.000
 D88  CAY   CAX  O02   116.15  3.000
 D88  CAJ   CAX  O02   124.37  3.000
 D88  CAX   CAY  CAI   119.26  3.000
 D88  CAX   CAY  CL1   119.15  3.000
 D88  CAI   CAY  CL1   121.59  3.000
 D88  HAZ   CAZ  CBB   121.48  3.000
 D88  HAZ   CAZ  CAI   119.72  3.000
 D88  CBB   CAZ  CAI   118.79  3.000
 D88  CBE   CBA  CAH   119.84  3.000
 D88  CBE   CBA  CAG   120.62  3.000
 D88  CAH   CBA  CAG   119.49  3.000
 D88  CAZ   CBB  NAU   121.77  3.000
 D88  CAZ   CBB  CAJ   120.40  3.000
 D88  NAU   CBB  CAJ   117.81  3.000
 D88  CBD   CBC  OAV   114.74  3.000
 D88  CBD   CBC  CAL   119.93  3.000
 D88  OAV   CBC  CAL   125.33  3.000
 D88  CBC   CBD  OAW   114.78  3.000
 D88  CBC   CBD  CAK   119.67  3.000
 D88  OAW   CBD  CAK   125.54  3.000
 D88  CBG   CBE  CBA   117.25  3.000
 D88  CBG   CBE  NAU   122.36  3.000
 D88  CBA   CBE  NAU   120.34  3.000
 D88  CBG   CBF  NAT   123.34  3.000
 D88  CBG   CBF  CAK   119.29  3.000
 D88  NAT   CBF  CAK   117.35  3.000
 D88  CBF   CBG  CBE   117.81  3.000
 D88  CBF   CBG  CAL   119.05  3.000
 D88  CBE   CBG  CAL   123.09  3.000
 D88  CAQ   NBH  CAP   109.90  3.000
 D88  CAQ   NBH  CAC   112.41  3.000
 D88  CAP   NBH  CAC   111.56  3.000
 D88  CAS   NBI  CAR   109.28  3.000
 D88  CAS   NBI  CAO   113.37  3.000
 D88  CAR   NBI  CAO   113.70  3.000
 D88  H013  C01  H012  109.00  3.000
 D88  H013  C01  H011  109.03  3.000
 D88  H012  C01  H011  109.21  3.000
 D88  H013  C01  O02   106.19  3.000
 D88  H012  C01  O02   111.65  3.000
 D88  H011  C01  O02   111.66  3.000
 D88  CBA   CAG  NAD   180.00  3.000
 D88  HAU   NAU  CBE   116.44  3.000
 D88  HAU   NAU  CBB   114.78  3.000
 D88  CBE   NAU  CBB   125.87  3.000
 D88  CBD   OAW  CAN   118.63  3.000
 D88  C01   O02  CAX   118.80  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
 D88  CONST_01  CAK   CBF  NAT  CAH   180.00   0.0  0
 D88  CONST_02  CBG   CBF  NAT  CAH     0.00   0.0  0
 D88  CONST_03  CBG   CBE  CBA  CAH     0.00   0.0  0
 D88  CONST_04  CAJ   CAX  CAY  CAI     0.00   0.0  0
 D88  CONST_05  CAJ   CBB  CAZ  CAI     0.00   0.0  0
 D88  CONST_06  CAL   CBC  CBD  CAK     0.00   0.0  0
 D88  CONST_07  CAL   CBG  CBF  CAK     0.00   0.0  0
 D88  CONST_08  CBE   CBG  CBF  CAK   180.00   0.0  0
 D88  CONST_09  CBA   CBE  CBG  CAL   180.00   0.0  0
 D88  CONST_10  NAT   CBF  CBG  CAL   180.00   0.0  0
 D88  CONST_11  CBE   CBA  CAH  NAT     0.00   0.0  0
 D88  CONST_12  CBD   CAK  CBF  NAT   180.00   0.0  0
 D88  CONST_13  CBE   CBG  CBF  NAT     0.00   0.0  0
 D88  CONST_14  CAZ   CBB  CAJ  CAX     0.00   0.0  0
 D88  CONST_15  CAZ   CAI  CAY  CAX     0.00   0.0  0
 D88  CONST_16  CBB   CAZ  CAI  CAY     0.00   0.0  0
 D88  CONST_17  CBB   CAJ  CAX  CAY     0.00   0.0  0
 D88  CONST_18  CBF   NAT  CAH  CBA     0.00   0.0  0
 D88  CONST_19  CBF   CBG  CBE  CBA     0.00   0.0  0
 D88  CONST_20  CBE   CBG  CAL  CBC   180.00   0.0  0
 D88  CONST_21  CBF   CBG  CAL  CBC     0.00   0.0  0
 D88  CONST_22  CBF   CAK  CBD  CBC     0.00   0.0  0
 D88  CONST_23  CBG   CBF  CAK  CBD     0.00   0.0  0
 D88  CONST_24  CBG   CAL  CBC  CBD     0.00   0.0  0
 D88  CONST_25  CBB   CAJ  CAX  O02   180.00   0.0  0
 D88  CONST_26  CAI   CAY  CAX  O02   180.00   0.0  0
 D88  CONST_27  CAZ   CAI  CAY  CL1   180.00   0.0  0
 D88  CONST_28  CAJ   CAX  CAY  CL1   180.00   0.0  0
 D88  CONST_29  CAX   CAY  CAI  CL2   180.00   0.0  0
 D88  CONST_30  CBB   CAZ  CAI  CL2   180.00   0.0  0
 D88  CONST_31  NAT   CAH  CBA  CAG   180.00   0.0  0
 D88  CONST_32  CBG   CBE  CBA  CAG   180.00   0.0  0
 D88  CONST_33  NAU   CBE  CBA  CAH   180.00   0.0  0
 D88  CONST_34  NAU   CBB  CAZ  CAI   180.00   0.0  0
 D88  CONST_35  OAV   CBC  CBD  CAK   180.00   0.0  0
 D88  CONST_36  OAW   CBD  CBC  CAL   180.00   0.0  0
 D88  CONST_37  NAU   CBE  CBG  CAL     0.00   0.0  0
 D88  CONST_38  CAX   CAJ  CBB  NAU   180.00   0.0  0
 D88  CONST_39  CBF   CBG  CBE  NAU   180.00   0.0  0
 D88  CONST_40  CBG   CAL  CBC  OAV   180.00   0.0  0
 D88  CONST_41  CBF   CAK  CBD  OAW   180.00   0.0  0
 D88  CONST_42  HAZ   CAZ  CBB  CAJ   180.00   0.0  0
 D88  CONST_43  HAK   CAK  CBF  NAT     0.00   0.0  0
 D88  CONST_44  HAJ   CAJ  CAX  CAY   180.00   0.0  0
 D88  CONST_45  HAL   CAL  CBC  CBD   180.00   0.0  0
 D88  CONST_46  HAH   CAH  CBA  CBE   180.00   0.0  0
 D88  Var_01    CAS   NBI  CAR  CAP   -52.43  30.0  1
 D88  Var_02    CAS   CAQ  NBH  CAP    57.77  30.0  1
 D88  Var_03    CAR   NBI  CAS  CAQ    52.19  30.0  1
 D88  Var_04    CAR   CAP  NBH  CAQ   -57.89  30.0  1
 D88  Var_05    NBI   CAR  CAP  NBH    56.53  30.0  1
 D88  Var_06    NBI   CAS  CAQ  NBH   -56.16  30.0  1
 D88  Var_07    CBE   NAU  CBB  CAJ  -162.92  30.0  1
 D88  Var_08    CBB   NAU  CBE  CBA  -132.11  30.0  2
 D88  Var_09    CAL   CBC  OAV  CAA    -1.41  30.0  2
 D88  Var_10    CAP   NBH  CAC  CAM  -161.29  30.0  3
 D88  Var_11    CBC   CBD  OAW  CAN   179.04  30.0  2
 D88  Var_12    HAO1  CAO  NBI  CAR    56.40  30.0  3
 D88  Var_13    NBH   CAC  CAM  CAN  -178.69  30.0  1
 D88  Var_14    H011  C01  O02  CAX   -59.90  30.0  3
 D88  Var_15    HAA1  CAA  OAV  CBC   -60.19  30.0  3
 D88  Var_16    HAN1  CAN  OAW  CBD    61.87  30.0  1
 D88  Var_17    OAW   CAN  CAM  CAC  -179.33  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
 D88  plan-1  CL1  0.020
 D88  plan-1  CL2  0.020
 D88  plan-1  CAI  0.020
 D88  plan-1  CAJ  0.020
 D88  plan-1  CAX  0.020
 D88  plan-1  CAY  0.020
 D88  plan-1  CAZ  0.020
 D88  plan-1  CBB  0.020
 D88  plan-1  HAZ  0.020
 D88  plan-1  HAJ  0.020
 D88  plan-1  NAU  0.020
 D88  plan-1  O02  0.020
 D88  plan-2  NAD  0.020
 D88  plan-2  CAH  0.020
 D88  plan-2  CAK  0.020
 D88  plan-2  CAL  0.020
 D88  plan-2  NAT  0.020
 D88  plan-2  OAV  0.020
 D88  plan-2  CBA  0.020
 D88  plan-2  CBC  0.020
 D88  plan-2  CBD  0.020
 D88  plan-2  CBE  0.020
 D88  plan-2  CBF  0.020
 D88  plan-2  CBG  0.020
 D88  plan-2  HAH  0.020
 D88  plan-2  HAK  0.020
 D88  plan-2  HAL  0.020
 D88  plan-2  CAG  0.020
 D88  plan-2  NAU  0.020
 D88  plan-2  OAW  0.020

