# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:13:34 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
#
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
 RW4  RW4  3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  64  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RW4
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
 RW4  CAA   C  CH2   0  -0.298  -3.0290  -0.6894  -1.5977
 RW4  CAB   C  CH2   0  -0.324  -2.9673  -2.1919  -1.8550
 RW4  NAI   N  NT    0  -0.402  -4.1370  -2.9131  -1.3846
 RW4  CAJ   C  CH3   0  -0.528  -5.3054  -2.7329  -2.2217
 RW4  CAQ   C  CH2   0  -0.338  -4.3701  -2.6087   0.0160
 RW4  CAP   C  CH2   0  -0.332  -4.4207  -1.1165   0.3187
 RW4  NAH   N  NT    0  -0.491  -3.1994  -0.4710  -0.1687
 RW4  CAG   C  CR6   0   0.428  -3.0198   0.8330   0.2862
 RW4  NAF   N  N     0  -0.469  -3.1956   1.8229  -0.5444
 RW4  CAE   C  CR66  0   0.206  -3.0486   3.0984  -0.1124
 RW4  CAD   C  CR16  0  -0.300  -3.2381   4.1580  -1.0251
 RW4  CAC   C  CR16  0  -0.259  -3.1318   5.4590  -0.6053
 RW4  CAK   C  CR16  0  -0.262  -2.8252   5.7596   0.7364
 RW4  CAL   C  CR16  0  -0.315  -2.6272   4.7472   1.6390
 RW4  CAM   C  CR66  0   0.079  -2.7350   3.4019   1.2315
 RW4  CAN   C  CR16  0  -0.234  -2.4897   2.3087   2.0948
 RW4  CAO   C  CR6   0   0.012  -2.6061   1.0285   1.6450
 RW4  CAR   C  CH2   0  -0.370  -2.1401  -0.1154   2.5013
 RW4  NAV   N  NR5   0  -0.366  -0.9378  -0.7063   1.9528
 RW4  NBA   N  N     0  -0.259   0.0851   0.0682   1.5661
 RW4  C6    C  CR56  0   0.608  -0.6866  -2.0066   1.7226
 RW4  N1    N  N     0  -0.472  -1.4740  -3.0457   2.0116
 RW4  C2    C  CR16  0   0.055  -0.9175  -4.1961   1.6943
 RW4  N3    N  N     0  -0.477   0.2908  -4.4187   1.1799
 RW4  C4    C  CR6   0   0.432   1.0834  -3.3760   0.9185
 RW4  NAZ   N  NH2   0  -0.816   2.3055  -3.6258   0.4431
 RW4  C5    C  CR56  0  -0.262   0.5883  -2.0727   1.1548
 RW4  CBB   C  CR5   0   0.259   1.0149  -0.7177   1.0764
 RW4  CBD   C  CR6   0   0.008   2.2716  -0.1645   0.5619
 RW4  CBC   C  CR16  0  -0.362   2.7781  -0.5975  -0.6626
 RW4  CBF   C  CR56  0  -0.226   3.9648  -0.0510  -1.1170
 RW4  SBI   S  S2    0   0.173   4.8249  -0.3967  -2.5889
 RW4  CBK   C  CR5   0   0.289   6.0389   0.7865  -2.1003
 RW4  NBJ   N  NH2   0  -0.817   7.1115   0.9839  -2.8754
 RW4  NBL   N  N     0  -0.460   5.8263   1.3776  -0.9684
 RW4  CBG   C  CR56  0   0.352   4.6671   0.9284  -0.3931
 RW4  CBH   C  CR16  0  -0.314   4.1407   1.3635   0.8220
 RW4  CBE   C  CR16  0  -0.282   2.9574   0.8193   1.2856
 RW4  HAA1  H  HCH2  0   0.243  -2.0970  -0.2246  -1.9219
 RW4  HAA2  H  HCH2  0   0.211  -3.8385  -0.2317  -2.1828
 RW4  HAB1  H  HCH2  0   0.238  -2.8355  -2.3750  -2.9239
 RW4  HAB2  H  HCH2  0   0.230  -2.0858  -2.5935  -1.3437
 RW4  HAJ1  H  HCH3  0   0.232  -5.0804  -3.0612  -3.2380
 RW4  HAJ2  H  HCH3  0   0.232  -6.1198  -3.3554  -1.8470
 RW4  HAJ3  H  HCH3  0   0.199  -5.6869  -1.7052  -2.2874
 RW4  HAQ1  H  HCH2  0   0.236  -5.3026  -3.0781   0.3377
 RW4  HAQ2  H  HCH2  0   0.255  -3.5591  -3.0424   0.6071
 RW4  HAP1  H  HCH2  0   0.228  -5.3028  -0.6505  -0.1463
 RW4  HAP2  H  HCH2  0   0.255  -4.5266  -0.9687   1.3939
 RW4  HAD   H  HCR6  0   0.258  -3.4754   3.9205  -2.0543
 RW4  HAC   H  HCR6  0   0.262  -3.2838   6.2661  -1.3101
 RW4  HAK   H  HCR6  0   0.261  -2.7434   6.7920   1.0494
 RW4  HAL   H  HCR6  0   0.260  -2.3827   4.9686   2.6708
 RW4  HAN   H  HCR6  0   0.266  -2.1602   2.5020   3.1096
 RW4  HAR1  H  HCH2  0   0.283  -1.9349   0.2465   3.5105
 RW4  HAR2  H  HCH2  0   0.280  -2.8684  -0.9191   2.5942
 RW4  H2    H  HCR6  0   0.254  -1.5107  -5.0841   1.8853
 RW4  HAZ1  H  HNH2  0   0.405   2.6229  -4.5796   0.3954
 RW4  HAZ2  H  HNH2  0   0.414   3.0031  -2.9048   0.3820
 RW4  HBC   H  HCR6  0   0.288   2.2389  -1.3222  -1.2605
 RW4  HBE   H  HCR6  0   0.256   2.5585   1.1476   2.2364
 RW4  HBJ1  H  HNH2  0   0.416   7.1251   0.6648  -3.8286
 RW4  HBJ2  H  HNH2  0   0.411   7.7166   1.7583  -2.6556
 RW4  HBH   H  HCR6  0   0.263   4.6639   2.1164   1.3970

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
 RW4  CAA  CAB   single    1.526  0.020  1.526
 RW4  CAA  NAH   single    1.456  0.020  1.456
 RW4  CAB  NAI   single    1.452  0.020  1.452
 RW4  NAI  CAJ   single    1.449  0.020  1.449
 RW4  NAI  CAQ   single    1.452  0.020  1.452
 RW4  CAQ  CAP   single    1.523  0.020  1.523
 RW4  CAP  NAH   single    1.465  0.020  1.465
 RW4  NAH  CAG   single    1.393  0.020  1.393
 RW4  CAG  NAF   aromatic  1.304  0.020  1.304
 RW4  CAG  CAO   aromatic  1.434  0.020  1.434
 RW4  NAF  CAE   aromatic  1.355  0.020  1.355
 RW4  CAE  CAD   aromatic  1.411  0.020  1.411
 RW4  CAE  CAM   aromatic  1.413  0.020  1.413
 RW4  CAD  CAC   aromatic  1.371  0.020  1.371
 RW4  CAC  CAK   aromatic  1.409  0.020  1.409
 RW4  CAK  CAL   aromatic  1.371  0.020  1.371
 RW4  CAL  CAM   aromatic  1.410  0.020  1.410
 RW4  CAM  CAN   aromatic  1.414  0.020  1.414
 RW4  CAN  CAO   aromatic  1.362  0.020  1.362
 RW4  CAO  CAR   single    1.503  0.020  1.503
 RW4  CAR  NAV   single    1.448  0.020  1.448
 RW4  NAV  NBA   aromatic  1.340  0.020  1.340
 RW4  NAV  C6    aromatic  1.344  0.020  1.344
 RW4  NBA  CBB   aromatic  1.312  0.020  1.312
 RW4  C6   N1    aromatic  1.335  0.020  1.335
 RW4  C6   C5    aromatic  1.397  0.020  1.397
 RW4  N1   C2    aromatic  1.317  0.020  1.317
 RW4  C2   N3    aromatic  1.332  0.020  1.332
 RW4  N3   C4    aromatic  1.336  0.020  1.336
 RW4  C4   NAZ   single    1.335  0.020  1.335
 RW4  C4   C5    aromatic  1.414  0.020  1.414
 RW4  C5   CBB   aromatic  1.423  0.020  1.423
 RW4  CBB  CBD   single    1.466  0.020  1.466
 RW4  CBD  CBC   aromatic  1.394  0.020  1.394
 RW4  CBD  CBE   aromatic  1.401  0.020  1.401
 RW4  CBC  CBF   aromatic  1.383  0.020  1.383
 RW4  CBF  SBI   aromatic  1.739  0.020  1.739
 RW4  CBF  CBG   aromatic  1.406  0.020  1.406
 RW4  SBI  CBK   aromatic  1.764  0.020  1.764
 RW4  CBK  NBJ   single    1.338  0.020  1.338
 RW4  CBK  NBL   aromatic  1.295  0.020  1.295
 RW4  NBL  CBG   aromatic  1.370  0.020  1.370
 RW4  CBG  CBH   aromatic  1.394  0.020  1.394
 RW4  CBH  CBE   aromatic  1.383  0.020  1.383
 RW4  CAA  HAA1  single    0.970  0.020  1.090
 RW4  CAA  HAA2  single    0.970  0.020  1.090
 RW4  CAB  HAB1  single    0.970  0.020  1.090
 RW4  CAB  HAB2  single    0.970  0.020  1.090
 RW4  CAJ  HAJ1  single    0.970  0.020  1.090
 RW4  CAJ  HAJ2  single    0.970  0.020  1.090
 RW4  CAJ  HAJ3  single    0.970  0.020  1.090
 RW4  CAQ  HAQ1  single    0.970  0.020  1.090
 RW4  CAQ  HAQ2  single    0.970  0.020  1.090
 RW4  CAP  HAP1  single    0.970  0.020  1.090
 RW4  CAP  HAP2  single    0.970  0.020  1.090
 RW4  CAD  HAD   single    0.930  0.020  1.080
 RW4  CAC  HAC   single    0.930  0.020  1.080
 RW4  CAK  HAK   single    0.930  0.020  1.080
 RW4  CAL  HAL   single    0.930  0.020  1.080
 RW4  CAN  HAN   single    0.930  0.020  1.080
 RW4  CAR  HAR1  single    0.970  0.020  1.090
 RW4  CAR  HAR2  single    0.970  0.020  1.090
 RW4  C2   H2    single    0.930  0.020  1.080
 RW4  NAZ  HAZ1  single    0.860  0.020  1.020
 RW4  NAZ  HAZ2  single    0.860  0.020  1.020
 RW4  CBC  HBC   single    0.930  0.020  1.080
 RW4  CBE  HBE   single    0.930  0.020  1.080
 RW4  NBJ  HBJ1  single    0.890  0.020  1.040
 RW4  NBJ  HBJ2  single    0.890  0.020  1.040
 RW4  CBH  HBH   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
 RW4  HAA2  CAA  HAA1  107.08  3.000
 RW4  HAA2  CAA  NAH   111.97  3.000
 RW4  HAA1  CAA  NAH   109.14  3.000
 RW4  HAA2  CAA  CAB   110.50  3.000
 RW4  HAA1  CAA  CAB   109.57  3.000
 RW4  NAH   CAA  CAB   108.55  3.000
 RW4  HAB2  CAB  HAB1  107.35  3.000
 RW4  HAB2  CAB  NAI   108.36  3.000
 RW4  HAB1  CAB  NAI   109.31  3.000
 RW4  HAB2  CAB  CAA   108.36  3.000
 RW4  HAB1  CAB  CAA   109.57  3.000
 RW4  NAI   CAB  CAA   113.69  3.000
 RW4  CAQ   NAI  CAJ   113.69  3.000
 RW4  CAQ   NAI  CAB   109.72  3.000
 RW4  CAJ   NAI  CAB   113.62  3.000
 RW4  HAJ3  CAJ  HAJ2  107.17  3.000
 RW4  HAJ3  CAJ  HAJ1  107.31  3.000
 RW4  HAJ2  CAJ  HAJ1  107.57  3.000
 RW4  HAJ3  CAJ  NAI   115.55  3.000
 RW4  HAJ2  CAJ  NAI   109.42  3.000
 RW4  HAJ1  CAJ  NAI   109.53  3.000
 RW4  HAQ2  CAQ  HAQ1  107.67  3.000
 RW4  HAQ2  CAQ  CAP   107.80  3.000
 RW4  HAQ1  CAQ  CAP   109.51  3.000
 RW4  HAQ2  CAQ  NAI   108.62  3.000
 RW4  HAQ1  CAQ  NAI   109.33  3.000
 RW4  CAP   CAQ  NAI   113.72  3.000
 RW4  HAP2  CAP  HAP1  106.35  3.000
 RW4  HAP2  CAP  NAH   110.45  3.000
 RW4  HAP1  CAP  NAH   109.94  3.000
 RW4  HAP2  CAP  CAQ   109.38  3.000
 RW4  HAP1  CAP  CAQ   110.94  3.000
 RW4  NAH   CAP  CAQ   109.74  3.000
 RW4  CAG   NAH  CAP   114.30  3.000
 RW4  CAG   NAH  CAA   116.49  3.000
 RW4  CAP   NAH  CAA   110.99  3.000
 RW4  CAO   CAG  NAF   122.61  3.000
 RW4  CAO   CAG  NAH   118.32  3.000
 RW4  NAF   CAG  NAH   119.03  3.000
 RW4  CAE   NAF  CAG   119.80  3.000
 RW4  CAM   CAE  CAD   118.93  3.000
 RW4  CAM   CAE  NAF   121.98  3.000
 RW4  CAD   CAE  NAF   119.09  3.000
 RW4  HAD   CAD  CAC   121.08  3.000
 RW4  HAD   CAD  CAE   118.65  3.000
 RW4  CAC   CAD  CAE   120.26  3.000
 RW4  HAC   CAC  CAK   119.45  3.000
 RW4  HAC   CAC  CAD   119.82  3.000
 RW4  CAK   CAC  CAD   120.72  3.000
 RW4  HAK   CAK  CAL   120.22  3.000
 RW4  HAK   CAK  CAC   119.71  3.000
 RW4  CAL   CAK  CAC   120.07  3.000
 RW4  HAL   CAL  CAM   119.18  3.000
 RW4  HAL   CAL  CAK   120.59  3.000
 RW4  CAM   CAL  CAK   120.23  3.000
 RW4  CAN   CAM  CAL   123.22  3.000
 RW4  CAN   CAM  CAE   116.94  3.000
 RW4  CAL   CAM  CAE   119.79  3.000
 RW4  HAN   CAN  CAO   120.17  3.000
 RW4  HAN   CAN  CAM   119.09  3.000
 RW4  CAO   CAN  CAM   120.67  3.000
 RW4  CAR   CAO  CAN   120.05  3.000
 RW4  CAR   CAO  CAG   121.71  3.000
 RW4  CAN   CAO  CAG   117.76  3.000
 RW4  HAR2  CAR  HAR1  106.96  3.000
 RW4  HAR2  CAR  NAV   106.66  3.000
 RW4  HAR1  CAR  NAV   109.24  3.000
 RW4  HAR2  CAR  CAO   113.77  3.000
 RW4  HAR1  CAR  CAO   109.43  3.000
 RW4  NAV   CAR  CAO   110.63  3.000
 RW4  C6    NAV  NBA   111.53  3.000
 RW4  C6    NAV  CAR   127.95  3.000
 RW4  NBA   NAV  CAR   120.49  3.000
 RW4  CBB   NBA  NAV   107.60  3.000
 RW4  C5    C6   N1    126.10  3.000
 RW4  C5    C6   NAV   106.61  3.000
 RW4  N1    C6   NAV   127.27  3.000
 RW4  C2    N1   C6    112.24  3.000
 RW4  H2    C2   N3    115.29  3.000
 RW4  H2    C2   N1    116.21  3.000
 RW4  N3    C2   N1    128.50  3.000
 RW4  C4    N3   C2    118.91  3.000
 RW4  C5    C4   NAZ   123.54  3.000
 RW4  C5    C4   N3    118.63  3.000
 RW4  NAZ   C4   N3    117.83  3.000
 RW4  HAZ2  NAZ  HAZ1  117.27  3.000
 RW4  HAZ2  NAZ  C4    121.52  3.000
 RW4  HAZ1  NAZ  C4    118.88  3.000
 RW4  CBB   C5   C4    139.79  3.000
 RW4  CBB   C5   C6    104.53  3.000
 RW4  C4    C5   C6    115.53  3.000
 RW4  CBD   CBB  C5    129.46  3.000
 RW4  CBD   CBB  NBA   120.82  3.000
 RW4  C5    CBB  NBA   109.72  3.000
 RW4  CBE   CBD  CBC   119.61  3.000
 RW4  CBE   CBD  CBB   120.22  3.000
 RW4  CBC   CBD  CBB   120.16  3.000
 RW4  HBC   CBC  CBF   120.66  3.000
 RW4  HBC   CBC  CBD   120.78  3.000
 RW4  CBF   CBC  CBD   118.53  3.000
 RW4  CBG   CBF  SBI   109.09  3.000
 RW4  CBG   CBF  CBC   122.32  3.000
 RW4  SBI   CBF  CBC   128.59  3.000
 RW4  CBK   SBI  CBF    88.43  3.000
 RW4  NBL   CBK  NBJ   124.80  3.000
 RW4  NBL   CBK  SBI   115.81  3.000
 RW4  NBJ   CBK  SBI   119.35  3.000
 RW4  HBJ2  NBJ  HBJ1  116.29  3.000
 RW4  HBJ2  NBJ  CBK   117.95  3.000
 RW4  HBJ1  NBJ  CBK   120.89  3.000
 RW4  CBG   NBL  CBK   110.88  3.000
 RW4  CBH   CBG  NBL   125.69  3.000
 RW4  CBH   CBG  CBF   118.53  3.000
 RW4  NBL   CBG  CBF   115.78  3.000
 RW4  HBH   CBH  CBE   120.63  3.000
 RW4  HBH   CBH  CBG   119.85  3.000
 RW4  CBE   CBH  CBG   119.52  3.000
 RW4  HBE   CBE  CBH   119.39  3.000
 RW4  HBE   CBE  CBD   119.12  3.000
 RW4  CBH   CBE  CBD   121.48  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
 RW4  CONST_01  CAD   CAE  NAF  CAG  180.00   0.0  0
 RW4  CONST_02  CAM   CAE  NAF  CAG    0.00   0.0  0
 RW4  CONST_03  CAM   CAN  CAO  CAG    0.00   0.0  0
 RW4  CONST_04  CAN   CAO  CAG  NAF    0.00   0.0  0
 RW4  CONST_05  CAC   CAD  CAE  NAF  180.00   0.0  0
 RW4  CONST_06  CAL   CAM  CAE  NAF  180.00   0.0  0
 RW4  CONST_07  CAN   CAM  CAE  NAF    0.00   0.0  0
 RW4  CONST_08  CAO   CAG  NAF  CAE    0.00   0.0  0
 RW4  CONST_09  CAK   CAC  CAD  CAE    0.00   0.0  0
 RW4  CONST_10  CAK   CAL  CAM  CAE    0.00   0.0  0
 RW4  CONST_11  CAO   CAN  CAM  CAE    0.00   0.0  0
 RW4  CONST_12  CAL   CAM  CAE  CAD    0.00   0.0  0
 RW4  CONST_13  CAN   CAM  CAE  CAD  180.00   0.0  0
 RW4  CONST_14  CAL   CAK  CAC  CAD    0.00   0.0  0
 RW4  CONST_15  CAM   CAE  CAD  CAC    0.00   0.0  0
 RW4  CONST_16  CAM   CAL  CAK  CAC    0.00   0.0  0
 RW4  CONST_17  CAN   CAM  CAL  CAK  180.00   0.0  0
 RW4  CONST_18  CAO   CAN  CAM  CAL  180.00   0.0  0
 RW4  CONST_19  C5    CBB  NBA  NAV    0.00   0.0  0
 RW4  CONST_20  CBD   CBB  NBA  NAV  180.00   0.0  0
 RW4  CONST_21  C2    N1   C6   NAV  180.00   0.0  0
 RW4  CONST_22  C4    C5   C6   NAV  180.00   0.0  0
 RW4  CONST_23  CBB   C5   C6   NAV    0.00   0.0  0
 RW4  CONST_24  N1    C6   NAV  NBA  180.00   0.0  0
 RW4  CONST_25  C5    C6   NAV  NBA    0.00   0.0  0
 RW4  CONST_26  C6    C5   CBB  NBA    0.00   0.0  0
 RW4  CONST_27  C4    C5   CBB  NBA  180.00   0.0  0
 RW4  CONST_30  CBB   NBA  NAV  C6     0.00   0.0  0
 RW4  CONST_31  N3    C2   N1   C6     0.00   0.0  0
 RW4  CONST_32  N3    C4   C5   C6     0.00   0.0  0
 RW4  CONST_33  CBD   CBB  C5   C6   180.00   0.0  0
 RW4  CONST_34  C4    C5   C6   N1     0.00   0.0  0
 RW4  CONST_35  CBB   C5   C6   N1   180.00   0.0  0
 RW4  CONST_36  C4    N3   C2   N1     0.00   0.0  0
 RW4  CONST_37  C5    C6   N1   C2     0.00   0.0  0
 RW4  CONST_38  C5    C4   N3   C2     0.00   0.0  0
 RW4  CONST_39  CBB   C5   C4   N3   180.00   0.0  0
 RW4  CONST_40  CBD   CBB  C5   C4     0.00   0.0  0
 RW4  CONST_43  CBF   CBC  CBD  CBB  180.00   0.0  0
 RW4  CONST_44  CBH   CBE  CBD  CBB  180.00   0.0  0
 RW4  CONST_45  SBI   CBF  CBC  CBD  180.00   0.0  0
 RW4  CONST_46  CBG   CBF  CBC  CBD    0.00   0.0  0
 RW4  CONST_47  CBG   CBH  CBE  CBD    0.00   0.0  0
 RW4  CONST_48  CBH   CBE  CBD  CBC    0.00   0.0  0
 RW4  CONST_49  CBK   SBI  CBF  CBC  180.00   0.0  0
 RW4  CONST_50  NBL   CBG  CBF  CBC  180.00   0.0  0
 RW4  CONST_51  CBH   CBG  CBF  CBC    0.00   0.0  0
 RW4  CONST_52  CBE   CBD  CBC  CBF    0.00   0.0  0
 RW4  CONST_53  NBL   CBK  SBI  CBF    0.00   0.0  0
 RW4  CONST_54  CBK   NBL  CBG  CBF    0.00   0.0  0
 RW4  CONST_55  CBE   CBH  CBG  CBF    0.00   0.0  0
 RW4  CONST_56  NBL   CBG  CBF  SBI    0.00   0.0  0
 RW4  CONST_57  CBH   CBG  CBF  SBI  180.00   0.0  0
 RW4  CONST_58  CBG   NBL  CBK  SBI    0.00   0.0  0
 RW4  CONST_59  CBG   CBF  SBI  CBK    0.00   0.0  0
 RW4  CONST_60  CBH   CBG  NBL  CBK  180.00   0.0  0
 RW4  CONST_61  CBE   CBH  CBG  NBL  180.00   0.0  0
 RW4  CONST_62  CAE   NAF  CAG  NAH  180.00   0.0  0
 RW4  CONST_63  CAN   CAO  CAG  NAH  180.00   0.0  0
 RW4  CONST_64  CAR   CAO  CAG  NAH    0.00   0.0  0
 RW4  CONST_65  CAR   CAO  CAG  NAF  180.00   0.0  0
 RW4  CONST_66  CAR   CAO  CAN  CAM  180.00   0.0  0
 RW4  CONST_67  CBB   NBA  NAV  CAR  180.00   0.0  0
 RW4  CONST_68  N1    C6   NAV  CAR    0.00   0.0  0
 RW4  CONST_69  C5    C6   NAV  CAR  180.00   0.0  0
 RW4  CONST_70  NAZ   C4   C5   C6   180.00   0.0  0
 RW4  CONST_71  NAZ   C4   N3   C2   180.00   0.0  0
 RW4  CONST_72  CBB   C5   C4   NAZ    0.00   0.0  0
 RW4  CONST_73  NBJ   CBK  SBI  CBF  180.00   0.0  0
 RW4  CONST_74  CBG   NBL  CBK  NBJ  180.00   0.0  0
 RW4  CONST_75  HAN   CAN  CAO  CAG  180.00   0.0  0
 RW4  CONST_76  HAD   CAD  CAE  NAF    0.00   0.0  0
 RW4  CONST_77  HAC   CAC  CAD  CAE  180.00   0.0  0
 RW4  CONST_78  HAL   CAL  CAM  CAE  180.00   0.0  0
 RW4  CONST_79  HAK   CAK  CAC  CAD  180.00   0.0  0
 RW4  CONST_80  H2    C2   N1   C6   180.00   0.0  0
 RW4  CONST_81  HBC   CBC  CBD  CBB    0.00   0.0  0
 RW4  CONST_82  HBE   CBE  CBD  CBB    0.00   0.0  0
 RW4  CONST_83  HBH   CBH  CBE  CBD  180.00   0.0  0
 RW4  CONST_84  HAZ1  NAZ  C4   N3     0.00   0.0  0
 RW4  CONST_85  HAZ2  NAZ  C4   N3   180.00   0.0  0
 RW4  CONST_87  HBJ2  NBJ  CBK  SBI  180.00   0.0  0
 RW4  Var_01    CAQ   NAI  CAB  CAA  -53.62  30.0  1
 RW4  Var_02    CAQ   CAP  NAH  CAA   57.91  30.0  1
 RW4  Var_03    NAF   CAG  NAH  CAA   24.51  30.0  2
 RW4  Var_04    CAP   NAH  CAA  CAB  -58.84  30.0  1
 RW4  Var_05    CAP   CAQ  NAI  CAB   51.96  30.0  1
 RW4  Var_06    NAH   CAA  CAB  NAI   57.57  30.0  1
 RW4  Var_07    NAH   CAP  CAQ  NAI  -54.67  30.0  1
 RW4  Var_08    NAV   CAR  CAO  CAG   63.09  30.0  2
 RW4  Var_09    NBA   NAV  CAR  CAO   47.35  30.0  2
 RW4  Var_10    HAJ1  CAJ  NAI  CAB   58.43  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
 RW4  plan-1  CAR   0.020
 RW4  plan-1  NAV   0.020
 RW4  plan-1  NBA   0.020
 RW4  plan-1  C6    0.020
 RW4  plan-1  N1    0.020
 RW4  plan-1  C2    0.020
 RW4  plan-1  N3    0.020
 RW4  plan-1  C4    0.020
 RW4  plan-1  NAZ   0.020
 RW4  plan-1  C5    0.020
 RW4  plan-1  CBB   0.020
 RW4  plan-1  CBD   0.020
 RW4  plan-1  H2    0.020
 RW4  plan-2  CBB   0.020
 RW4  plan-2  CBD   0.020
 RW4  plan-2  CBC   0.020
 RW4  plan-2  CBF   0.020
 RW4  plan-2  SBI   0.020
 RW4  plan-2  CBK   0.020
 RW4  plan-2  NBJ   0.020
 RW4  plan-2  NBL   0.020
 RW4  plan-2  CBG   0.020
 RW4  plan-2  CBH   0.020
 RW4  plan-2  CBE   0.020
 RW4  plan-2  HBC   0.020
 RW4  plan-2  HBE   0.020
 RW4  plan-2  HBH   0.020
 RW4  plan-3  NAH   0.020
 RW4  plan-3  CAG   0.020
 RW4  plan-3  NAF   0.020
 RW4  plan-3  CAE   0.020
 RW4  plan-3  CAD   0.020
 RW4  plan-3  CAC   0.020
 RW4  plan-3  CAK   0.020
 RW4  plan-3  CAL   0.020
 RW4  plan-3  CAM   0.020
 RW4  plan-3  CAN   0.020
 RW4  plan-3  CAO   0.020
 RW4  plan-3  CAR   0.020
 RW4  plan-3  HAD   0.020
 RW4  plan-3  HAC   0.020
 RW4  plan-3  HAK   0.020
 RW4  plan-3  HAL   0.020
 RW4  plan-3  HAN   0.020
 RW4  plan-4  C4    0.020
 RW4  plan-4  NAZ   0.020
 RW4  plan-4  HAZ1  0.020
 RW4  plan-4  HAZ2  0.020
 RW4  plan-5  CBK   0.020
 RW4  plan-5  NBJ   0.020
 RW4  plan-5  HBJ1  0.020
 RW4  plan-5  HBJ2  0.020

