# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:30:25 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)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
 RW3  RW3  N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide  ligand  69  41  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RW3
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
 RW3  CAA   C  CH2   0  -0.314    1.7005   1.4759   0.7525
 RW3  CAB   C  CH2   0  -0.281    0.4849   2.2994   0.3820
 RW3  NAI   N  NT    0  -0.413    0.7562   3.7119   0.5623
 RW3  CAJ   C  CH3   0  -0.516   -0.4023   4.5169   0.2543
 RW3  CAQ   C  CH2   0  -0.283    1.9106   4.1075  -0.2196
 RW3  CAP   C  CH2   0  -0.293    3.1306   3.2909   0.1656
 RW3  NAH   N  NT    0  -0.497    2.8478   1.8810  -0.0588
 RW3  CAG   C  CR6   0   0.398    3.9461   1.0173   0.0374
 RW3  NAF   N  N     0  -0.459    4.9240   1.3428   0.8382
 RW3  CAE   C  CR66  0   0.208    5.9960   0.5287   0.9649
 RW3  CAD   C  CR16  0  -0.297    7.0466   0.9036   1.8311
 RW3  CAC   C  CR16  0  -0.258    8.1298   0.0813   1.9972
 RW3  CAK   C  CR16  0  -0.260    8.2170  -1.1450   1.3062
 RW3  CAL   C  CR16  0  -0.315    7.2151  -1.5267   0.4543
 RW3  CAM   C  CR66  0   0.079    6.0893  -0.6965   0.2666
 RW3  CAN   C  CR16  0  -0.211    5.0415  -1.0035  -0.6269
 RW3  CAO   C  CR6   0   0.011    3.9754  -0.1627  -0.7746
 RW3  CAR   C  CH2   0  -0.377    2.9819  -0.4161  -1.8777
 RW3  NAV   N  NR5   0  -0.370    1.7243  -0.9956  -1.4527
 RW3  NBA   N  N     0  -0.261    0.5676  -0.3519  -1.6672
 RW3  C6    C  CR56  0   0.574    1.5261  -2.1558  -0.7982
 RW3  N1    N  N     0  -0.455    2.4518  -3.0561  -0.4574
 RW3  C2    C  CR16  0   0.054    1.9254  -4.1013   0.1472
 RW3  N3    N  N     0  -0.476    0.6437  -4.3498   0.4112
 RW3  C4    C  CR6   0   0.435   -0.2778  -3.4538   0.0487
 RW3  NAZ   N  NH2   0  -0.817   -1.5574  -3.7440   0.2829
 RW3  C5    C  CR56  0  -0.235    0.1520  -2.2536  -0.5655
 RW3  CBB   C  CR5   0   0.247   -0.3931  -1.0697  -1.1348
 RW3  CBD   C  CR6   0   0.028   -1.7750  -0.5810  -1.1452
 RW3  CBC   C  CR16  0  -0.360   -2.5265  -0.6198   0.0249
 RW3  CBE   C  CR16  0  -0.278   -2.3224  -0.0241  -2.3097
 RW3  CBH   C  CR16  0  -0.303   -3.6065   0.4830  -2.3294
 RW3  CBG   C  CR56  0   0.363   -4.3729   0.4430  -1.1662
 RW3  NBO   N  N     0  -0.418   -5.6565   0.9154  -1.0404
 RW3  CBF   C  CR56  0  -0.230   -3.8146  -0.1116  -0.0044
 RW3  SBJ   S  S2    0   0.213   -4.9673  -0.0145   1.2855
 RW3  CBN   C  CR5   0   0.305   -6.0843   0.7492   0.1582
 RW3  NBM   N  NH1   0  -0.707   -7.3106   1.1063   0.6464
 RW3  CBL   C  C     0   0.505   -8.3257   1.7505  -0.0378
 RW3  CBK   C  CH3   0  -0.796   -9.5415   1.9822   0.8170
 RW3  OBI   O  O     0  -0.419   -8.2331   2.0814  -1.1950
 RW3  HAA1  H  HCH2  0   0.219    1.9237   1.6170   1.8212
 RW3  HAA2  H  HCH2  0   0.252    1.4885   0.4178   0.6136
 RW3  HAB1  H  HCH2  0   0.204    0.1908   2.0650  -0.6538
 RW3  HAB2  H  HCH2  0   0.230   -0.3486   2.0094   1.0275
 RW3  HAJ1  H  HCH3  0   0.231   -1.2404   4.2215   0.8879
 RW3  HAJ2  H  HCH3  0   0.232   -0.1913   5.5699   0.4482
 RW3  HAJ3  H  HCH3  0   0.190   -0.7299   4.4267  -0.7937
 RW3  HAQ1  H  HCH2  0   0.189    1.7301   3.9959  -1.3033
 RW3  HAQ2  H  HCH2  0   0.236    2.1194   5.1643  -0.0343
 RW3  HAP1  H  HCH2  0   0.243    3.9780   3.5932  -0.4508
 RW3  HAP2  H  HCH2  0   0.208    3.3923   3.4959   1.2116
 RW3  HAD   H  HCR6  0   0.258    6.9725   1.8441   2.3622
 RW3  HAC   H  HCR6  0   0.263    8.9298   0.3726   2.6655
 RW3  HAK   H  HCR6  0   0.262    9.0793  -1.7822   1.4514
 RW3  HAL   H  HCR6  0   0.261    7.2753  -2.4645  -0.0846
 RW3  HAN   H  HCR6  0   0.264    5.1059  -1.9002  -1.2312
 RW3  HAR1  H  HCH2  0   0.289    2.7263   0.5186  -2.3731
 RW3  HAR2  H  HCH2  0   0.283    3.4381  -1.0763  -2.6170
 RW3  H2    H  HCR6  0   0.255    2.6214  -4.8703   0.4660
 RW3  HAZ1  H  HNH2  0   0.407   -1.7978  -4.6449   0.6605
 RW3  HAZ2  H  HNH2  0   0.416   -2.3059  -3.1670  -0.0584
 RW3  HBC   H  HCR6  0   0.295   -2.1027  -0.9992   0.9465
 RW3  HBE   H  HCR6  0   0.260   -1.7263  -0.0010  -3.2123
 RW3  HBH   H  HCR6  0   0.269   -4.0214   0.9056  -3.2348
 RW3  HBM   H  HNH1  0   0.435   -7.4938   0.8853   1.6142
 RW3  HBK1  H  HCH3  0   0.276   -9.2802   2.5205   1.7287
 RW3  HBK2  H  HCH3  0   0.275  -10.2824   2.5548   0.2671
 RW3  HBK3  H  HCH3  0   0.280   -9.9820   1.0292   1.1148

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
 RW3  CAA  CAB   single    1.514  0.020  1.514
 RW3  CAA  NAH   single    1.462  0.020  1.462
 RW3  CAB  NAI   single    1.450  0.020  1.450
 RW3  NAI  CAJ   single    1.444  0.020  1.444
 RW3  NAI  CAQ   single    1.449  0.020  1.449
 RW3  CAQ  CAP   single    1.518  0.020  1.518
 RW3  CAP  NAH   single    1.455  0.020  1.455
 RW3  NAH  CAG   single    1.401  0.020  1.401
 RW3  CAG  NAF   aromatic  1.305  0.020  1.305
 RW3  CAG  CAO   aromatic  1.433  0.020  1.433
 RW3  NAF  CAE   aromatic  1.352  0.020  1.352
 RW3  CAE  CAD   aromatic  1.412  0.020  1.412
 RW3  CAE  CAM   aromatic  1.413  0.020  1.413
 RW3  CAD  CAC   aromatic  1.370  0.020  1.370
 RW3  CAC  CAK   aromatic  1.410  0.020  1.410
 RW3  CAK  CAL   aromatic  1.369  0.020  1.369
 RW3  CAL  CAM   aromatic  1.411  0.020  1.411
 RW3  CAM  CAN   aromatic  1.411  0.020  1.411
 RW3  CAN  CAO   aromatic  1.366  0.020  1.366
 RW3  CAO  CAR   single    1.506  0.020  1.506
 RW3  CAR  NAV   single    1.448  0.020  1.448
 RW3  NAV  NBA   aromatic  1.341  0.020  1.341
 RW3  NAV  C6    aromatic  1.347  0.020  1.347
 RW3  NBA  CBB   aromatic  1.312  0.020  1.312
 RW3  C6   N1    aromatic  1.335  0.020  1.335
 RW3  C6   C5    aromatic  1.397  0.020  1.397
 RW3  N1   C2    aromatic  1.317  0.020  1.317
 RW3  C2   N3    aromatic  1.332  0.020  1.332
 RW3  N3   C4    aromatic  1.335  0.020  1.335
 RW3  C4   NAZ   single    1.333  0.020  1.333
 RW3  C4   C5    aromatic  1.415  0.020  1.415
 RW3  C5   CBB   aromatic  1.422  0.020  1.422
 RW3  CBB  CBD   single    1.466  0.020  1.466
 RW3  CBD  CBC   aromatic  1.391  0.020  1.391
 RW3  CBD  CBE   aromatic  1.402  0.020  1.402
 RW3  CBC  CBF   aromatic  1.385  0.020  1.385
 RW3  CBE  CBH   aromatic  1.381  0.020  1.381
 RW3  CBH  CBG   aromatic  1.394  0.020  1.394
 RW3  CBG  NBO   aromatic  1.374  0.020  1.374
 RW3  CBG  CBF   aromatic  1.403  0.020  1.403
 RW3  NBO  CBN   aromatic  1.283  0.020  1.283
 RW3  CBF  SBJ   aromatic  1.733  0.020  1.733
 RW3  SBJ  CBN   aromatic  1.761  0.020  1.761
 RW3  CBN  NBM   single    1.367  0.020  1.367
 RW3  NBM  CBL   single    1.383  0.020  1.383
 RW3  CBL  CBK   single    1.504  0.020  1.504
 RW3  CBL  OBI   double    1.207  0.020  1.207
 RW3  CAA  HAA1  single    0.970  0.020  1.090
 RW3  CAA  HAA2  single    0.970  0.020  1.090
 RW3  CAB  HAB1  single    0.970  0.020  1.090
 RW3  CAB  HAB2  single    0.970  0.020  1.090
 RW3  CAJ  HAJ1  single    0.970  0.020  1.090
 RW3  CAJ  HAJ2  single    0.970  0.020  1.090
 RW3  CAJ  HAJ3  single    0.970  0.020  1.090
 RW3  CAQ  HAQ1  single    0.970  0.020  1.090
 RW3  CAQ  HAQ2  single    0.970  0.020  1.090
 RW3  CAP  HAP1  single    0.970  0.020  1.090
 RW3  CAP  HAP2  single    0.970  0.020  1.090
 RW3  CAD  HAD   single    0.930  0.020  1.080
 RW3  CAC  HAC   single    0.930  0.020  1.080
 RW3  CAK  HAK   single    0.930  0.020  1.080
 RW3  CAL  HAL   single    0.930  0.020  1.080
 RW3  CAN  HAN   single    0.930  0.020  1.080
 RW3  CAR  HAR1  single    0.970  0.020  1.090
 RW3  CAR  HAR2  single    0.970  0.020  1.090
 RW3  C2   H2    single    0.930  0.020  1.080
 RW3  NAZ  HAZ1  single    0.860  0.020  1.020
 RW3  NAZ  HAZ2  single    0.860  0.020  1.020
 RW3  CBC  HBC   single    0.930  0.020  1.080
 RW3  CBE  HBE   single    0.930  0.020  1.080
 RW3  CBH  HBH   single    0.930  0.020  1.080
 RW3  NBM  HBM   single    0.860  0.020  1.020
 RW3  CBK  HBK1  single    0.970  0.020  1.090
 RW3  CBK  HBK2  single    0.970  0.020  1.090
 RW3  CBK  HBK3  single    0.970  0.020  1.090

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
 RW3  HAA2  CAA  HAA1  106.74  3.000
 RW3  HAA2  CAA  NAH   110.58  3.000
 RW3  HAA1  CAA  NAH   110.12  3.000
 RW3  HAA2  CAA  CAB   109.95  3.000
 RW3  HAA1  CAA  CAB   109.30  3.000
 RW3  NAH   CAA  CAB   110.09  3.000
 RW3  HAB2  CAB  HAB1  107.16  3.000
 RW3  HAB2  CAB  NAI   109.13  3.000
 RW3  HAB1  CAB  NAI   111.97  3.000
 RW3  HAB2  CAB  CAA   108.86  3.000
 RW3  HAB1  CAB  CAA   109.18  3.000
 RW3  NAI   CAB  CAA   110.44  3.000
 RW3  CAQ   NAI  CAJ   111.82  3.000
 RW3  CAQ   NAI  CAB   110.37  3.000
 RW3  CAJ   NAI  CAB   111.50  3.000
 RW3  HAJ3  CAJ  HAJ2  107.79  3.000
 RW3  HAJ3  CAJ  HAJ1  107.56  3.000
 RW3  HAJ2  CAJ  HAJ1  107.85  3.000
 RW3  HAJ3  CAJ  NAI   113.32  3.000
 RW3  HAJ2  CAJ  NAI   110.18  3.000
 RW3  HAJ1  CAJ  NAI   109.96  3.000
 RW3  HAQ2  CAQ  HAQ1  107.18  3.000
 RW3  HAQ2  CAQ  CAP   108.88  3.000
 RW3  HAQ1  CAQ  CAP   109.03  3.000
 RW3  HAQ2  CAQ  NAI   108.94  3.000
 RW3  HAQ1  CAQ  NAI   111.82  3.000
 RW3  CAP   CAQ  NAI   110.88  3.000
 RW3  HAP2  CAP  HAP1  107.55  3.000
 RW3  HAP2  CAP  NAH   111.98  3.000
 RW3  HAP1  CAP  NAH   109.41  3.000
 RW3  HAP2  CAP  CAQ   109.46  3.000
 RW3  HAP1  CAP  CAQ   109.39  3.000
 RW3  NAH   CAP  CAQ   109.02  3.000
 RW3  CAG   NAH  CAP   115.75  3.000
 RW3  CAG   NAH  CAA   113.97  3.000
 RW3  CAP   NAH  CAA   109.59  3.000
 RW3  CAO   CAG  NAF   122.53  3.000
 RW3  CAO   CAG  NAH   119.01  3.000
 RW3  NAF   CAG  NAH   118.42  3.000
 RW3  CAE   NAF  CAG   120.09  3.000
 RW3  CAM   CAE  CAD   118.95  3.000
 RW3  CAM   CAE  NAF   121.87  3.000
 RW3  CAD   CAE  NAF   119.17  3.000
 RW3  HAD   CAD  CAC   121.07  3.000
 RW3  HAD   CAD  CAE   118.72  3.000
 RW3  CAC   CAD  CAE   120.21  3.000
 RW3  HAC   CAC  CAK   119.40  3.000
 RW3  HAC   CAC  CAD   119.84  3.000
 RW3  CAK   CAC  CAD   120.76  3.000
 RW3  HAK   CAK  CAL   120.16  3.000
 RW3  HAK   CAK  CAC   119.71  3.000
 RW3  CAL   CAK  CAC   120.13  3.000
 RW3  HAL   CAL  CAM   119.18  3.000
 RW3  HAL   CAL  CAK   120.67  3.000
 RW3  CAM   CAL  CAK   120.16  3.000
 RW3  CAN   CAM  CAL   123.27  3.000
 RW3  CAN   CAM  CAE   116.91  3.000
 RW3  CAL   CAM  CAE   119.80  3.000
 RW3  HAN   CAN  CAO   119.71  3.000
 RW3  HAN   CAN  CAM   119.30  3.000
 RW3  CAO   CAN  CAM   120.95  3.000
 RW3  CAR   CAO  CAN   119.38  3.000
 RW3  CAR   CAO  CAG   122.70  3.000
 RW3  CAN   CAO  CAG   117.49  3.000
 RW3  HAR2  CAR  HAR1  108.03  3.000
 RW3  HAR2  CAR  NAV   108.65  3.000
 RW3  HAR1  CAR  NAV   105.86  3.000
 RW3  HAR2  CAR  CAO   108.80  3.000
 RW3  HAR1  CAR  CAO   110.11  3.000
 RW3  NAV   CAR  CAO   115.16  3.000
 RW3  C6    NAV  NBA   111.36  3.000
 RW3  C6    NAV  CAR   127.96  3.000
 RW3  NBA   NAV  CAR   120.66  3.000
 RW3  CBB   NBA  NAV   107.70  3.000
 RW3  C5    C6   N1    126.30  3.000
 RW3  C5    C6   NAV   106.62  3.000
 RW3  N1    C6   NAV   127.06  3.000
 RW3  C2    N1   C6    112.02  3.000
 RW3  H2    C2   N3    115.26  3.000
 RW3  H2    C2   N1    116.16  3.000
 RW3  N3    C2   N1    128.57  3.000
 RW3  C4    N3   C2    119.01  3.000
 RW3  C5    C4   NAZ   123.54  3.000
 RW3  C5    C4   N3    118.51  3.000
 RW3  NAZ   C4   N3    117.95  3.000
 RW3  HAZ2  NAZ  HAZ1  117.63  3.000
 RW3  HAZ2  NAZ  C4    122.03  3.000
 RW3  HAZ1  NAZ  C4    119.36  3.000
 RW3  CBB   C5   C4    139.76  3.000
 RW3  CBB   C5   C6    104.60  3.000
 RW3  C4    C5   C6    115.49  3.000
 RW3  CBD   CBB  C5    129.92  3.000
 RW3  CBD   CBB  NBA   120.33  3.000
 RW3  C5    CBB  NBA   109.70  3.000
 RW3  CBE   CBD  CBC   119.91  3.000
 RW3  CBE   CBD  CBB   120.42  3.000
 RW3  CBC   CBD  CBB   119.61  3.000
 RW3  HBC   CBC  CBF   120.70  3.000
 RW3  HBC   CBC  CBD   120.94  3.000
 RW3  CBF   CBC  CBD   118.32  3.000
 RW3  HBE   CBE  CBH   119.51  3.000
 RW3  HBE   CBE  CBD   119.10  3.000
 RW3  CBH   CBE  CBD   121.39  3.000
 RW3  HBH   CBH  CBG   119.92  3.000
 RW3  HBH   CBH  CBE   120.80  3.000
 RW3  CBG   CBH  CBE   119.28  3.000
 RW3  CBF   CBG  NBO   115.59  3.000
 RW3  CBF   CBG  CBH   118.92  3.000
 RW3  NBO   CBG  CBH   125.49  3.000
 RW3  CBN   NBO  CBG   110.64  3.000
 RW3  SBJ   CBF  CBG   109.24  3.000
 RW3  SBJ   CBF  CBC   128.57  3.000
 RW3  CBG   CBF  CBC   122.18  3.000
 RW3  CBN   SBJ  CBF    88.26  3.000
 RW3  NBM   CBN  SBJ   116.97  3.000
 RW3  NBM   CBN  NBO   126.77  3.000
 RW3  SBJ   CBN  NBO   116.26  3.000
 RW3  HBM   NBM  CBL   116.29  3.000
 RW3  HBM   NBM  CBN   116.61  3.000
 RW3  CBL   NBM  CBN   127.09  3.000
 RW3  OBI   CBL  CBK   124.38  3.000
 RW3  OBI   CBL  NBM   123.05  3.000
 RW3  CBK   CBL  NBM   112.57  3.000
 RW3  HBK3  CBK  HBK2  108.86  3.000
 RW3  HBK3  CBK  HBK1  107.43  3.000
 RW3  HBK2  CBK  HBK1  109.05  3.000
 RW3  HBK3  CBK  CBL   110.30  3.000
 RW3  HBK2  CBK  CBL   110.18  3.000
 RW3  HBK1  CBK  CBL   110.95  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
 RW3  CONST_01  CAD   CAE  NAF  CAG  180.00   0.0  0
 RW3  CONST_02  CAM   CAE  NAF  CAG    0.00   0.0  0
 RW3  CONST_03  CAM   CAN  CAO  CAG    0.00   0.0  0
 RW3  CONST_04  CAN   CAO  CAG  NAF    0.00   0.0  0
 RW3  CONST_05  CAC   CAD  CAE  NAF  180.00   0.0  0
 RW3  CONST_06  CAL   CAM  CAE  NAF  180.00   0.0  0
 RW3  CONST_07  CAN   CAM  CAE  NAF    0.00   0.0  0
 RW3  CONST_08  CAO   CAG  NAF  CAE    0.00   0.0  0
 RW3  CONST_09  CAK   CAC  CAD  CAE    0.00   0.0  0
 RW3  CONST_10  CAK   CAL  CAM  CAE    0.00   0.0  0
 RW3  CONST_11  CAO   CAN  CAM  CAE    0.00   0.0  0
 RW3  CONST_12  CAL   CAM  CAE  CAD    0.00   0.0  0
 RW3  CONST_13  CAN   CAM  CAE  CAD  180.00   0.0  0
 RW3  CONST_14  CAL   CAK  CAC  CAD    0.00   0.0  0
 RW3  CONST_15  CAM   CAE  CAD  CAC    0.00   0.0  0
 RW3  CONST_16  CAM   CAL  CAK  CAC    0.00   0.0  0
 RW3  CONST_17  CAN   CAM  CAL  CAK  180.00   0.0  0
 RW3  CONST_18  CAO   CAN  CAM  CAL  180.00   0.0  0
 RW3  CONST_19  C5    CBB  NBA  NAV    0.00   0.0  0
 RW3  CONST_20  CBD   CBB  NBA  NAV  180.00   0.0  0
 RW3  CONST_21  C2    N1   C6   NAV  180.00   0.0  0
 RW3  CONST_22  C4    C5   C6   NAV  180.00   0.0  0
 RW3  CONST_23  CBB   C5   C6   NAV    0.00   0.0  0
 RW3  CONST_24  N1    C6   NAV  NBA  180.00   0.0  0
 RW3  CONST_25  C5    C6   NAV  NBA    0.00   0.0  0
 RW3  CONST_26  C6    C5   CBB  NBA    0.00   0.0  0
 RW3  CONST_27  C4    C5   CBB  NBA  180.00   0.0  0
 RW3  CONST_30  CBB   NBA  NAV  C6     0.00   0.0  0
 RW3  CONST_31  N3    C2   N1   C6     0.00   0.0  0
 RW3  CONST_32  N3    C4   C5   C6     0.00   0.0  0
 RW3  CONST_33  CBD   CBB  C5   C6   180.00   0.0  0
 RW3  CONST_34  C4    C5   C6   N1     0.00   0.0  0
 RW3  CONST_35  CBB   C5   C6   N1   180.00   0.0  0
 RW3  CONST_36  C4    N3   C2   N1     0.00   0.0  0
 RW3  CONST_37  C5    C6   N1   C2     0.00   0.0  0
 RW3  CONST_38  C5    C4   N3   C2     0.00   0.0  0
 RW3  CONST_39  CBB   C5   C4   N3   180.00   0.0  0
 RW3  CONST_40  CBD   CBB  C5   C4     0.00   0.0  0
 RW3  CONST_43  CBF   CBC  CBD  CBB  180.00   0.0  0
 RW3  CONST_44  CBH   CBE  CBD  CBB  180.00   0.0  0
 RW3  CONST_45  CBG   CBF  CBC  CBD    0.00   0.0  0
 RW3  CONST_46  SBJ   CBF  CBC  CBD  180.00   0.0  0
 RW3  CONST_47  CBG   CBH  CBE  CBD    0.00   0.0  0
 RW3  CONST_48  CBH   CBE  CBD  CBC    0.00   0.0  0
 RW3  CONST_49  CBH   CBG  CBF  CBC    0.00   0.0  0
 RW3  CONST_50  NBO   CBG  CBF  CBC  180.00   0.0  0
 RW3  CONST_51  CBN   SBJ  CBF  CBC  180.00   0.0  0
 RW3  CONST_52  CBF   CBC  CBD  CBE    0.00   0.0  0
 RW3  CONST_53  NBO   CBG  CBH  CBE  180.00   0.0  0
 RW3  CONST_54  CBF   CBG  CBH  CBE    0.00   0.0  0
 RW3  CONST_55  CBN   NBO  CBG  CBH  180.00   0.0  0
 RW3  CONST_56  SBJ   CBF  CBG  CBH  180.00   0.0  0
 RW3  CONST_57  SBJ   CBN  NBO  CBG    0.00   0.0  0
 RW3  CONST_58  CBN   SBJ  CBF  CBG    0.00   0.0  0
 RW3  CONST_59  SBJ   CBF  CBG  NBO    0.00   0.0  0
 RW3  CONST_60  CBF   SBJ  CBN  NBO    0.00   0.0  0
 RW3  CONST_61  CBN   NBO  CBG  CBF    0.00   0.0  0
 RW3  CONST_62  CAE   NAF  CAG  NAH  180.00   0.0  0
 RW3  CONST_63  CAN   CAO  CAG  NAH  180.00   0.0  0
 RW3  CONST_64  CAR   CAO  CAG  NAH    0.00   0.0  0
 RW3  CONST_65  CAR   CAO  CAG  NAF  180.00   0.0  0
 RW3  CONST_66  CAR   CAO  CAN  CAM  180.00   0.0  0
 RW3  CONST_67  CBB   NBA  NAV  CAR  180.00   0.0  0
 RW3  CONST_68  N1    C6   NAV  CAR    0.00   0.0  0
 RW3  CONST_69  C5    C6   NAV  CAR  180.00   0.0  0
 RW3  CONST_70  NAZ   C4   C5   C6   180.00   0.0  0
 RW3  CONST_71  NAZ   C4   N3   C2   180.00   0.0  0
 RW3  CONST_72  CBB   C5   C4   NAZ    0.00   0.0  0
 RW3  CONST_73  NBM   CBN  NBO  CBG  180.00   0.0  0
 RW3  CONST_74  NBM   CBN  SBJ  CBF  180.00   0.0  0
 RW3  CONST_75  HAN   CAN  CAO  CAG  180.00   0.0  0
 RW3  CONST_76  HAD   CAD  CAE  NAF    0.00   0.0  0
 RW3  CONST_77  HAC   CAC  CAD  CAE  180.00   0.0  0
 RW3  CONST_78  HAL   CAL  CAM  CAE  180.00   0.0  0
 RW3  CONST_79  HAK   CAK  CAC  CAD  180.00   0.0  0
 RW3  CONST_80  H2    C2   N1   C6   180.00   0.0  0
 RW3  CONST_81  HBC   CBC  CBD  CBB    0.00   0.0  0
 RW3  CONST_82  HBE   CBE  CBD  CBB    0.00   0.0  0
 RW3  CONST_83  HBH   CBH  CBE  CBD  180.00   0.0  0
 RW3  CONST_84  CBL   NBM  CBN  NBO    0.00   0.0  0
 RW3  CONST_85  CBL   NBM  CBN  SBJ  180.00   0.0  0
 RW3  CONST_86  HAZ1  NAZ  C4   N3     0.00   0.0  0
 RW3  CONST_87  HAZ2  NAZ  C4   N3   180.00   0.0  0
 RW3  CONST_88  HBM   NBM  CBN  NBO  180.00   0.0  0
 RW3  CONST_89  CBK   CBL  NBM  CBN  180.00   0.0  0
 RW3  CONST_90  OBI   CBL  NBM  CBN    0.00   0.0  0
 RW3  Var_01    CAQ   NAI  CAB  CAA   56.84  30.0  1
 RW3  Var_02    CAQ   CAP  NAH  CAA  -59.65  30.0  1
 RW3  Var_03    NAF   CAG  NAH  CAA  -98.81  30.0  2
 RW3  Var_04    CAP   NAH  CAA  CAB   59.56  30.0  1
 RW3  Var_05    CAP   CAQ  NAI  CAB  -57.84  30.0  1
 RW3  Var_06    NAH   CAA  CAB  NAI  -57.90  30.0  1
 RW3  Var_07    NAH   CAP  CAQ  NAI   59.21  30.0  1
 RW3  Var_08    NAV   CAR  CAO  CAG  -83.65  30.0  2
 RW3  Var_09    NBA   NAV  CAR  CAO  119.94  30.0  2
 RW3  Var_10    HAJ1  CAJ  NAI  CAB   58.23  30.0  3
 RW3  Var_11    HBK1  CBK  CBL  NBM   54.84  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
 RW3  plan-1  CAR   0.020
 RW3  plan-1  NAV   0.020
 RW3  plan-1  NBA   0.020
 RW3  plan-1  C6    0.020
 RW3  plan-1  N1    0.020
 RW3  plan-1  C2    0.020
 RW3  plan-1  N3    0.020
 RW3  plan-1  C4    0.020
 RW3  plan-1  NAZ   0.020
 RW3  plan-1  C5    0.020
 RW3  plan-1  CBB   0.020
 RW3  plan-1  CBD   0.020
 RW3  plan-1  H2    0.020
 RW3  plan-2  CBB   0.020
 RW3  plan-2  CBD   0.020
 RW3  plan-2  CBC   0.020
 RW3  plan-2  CBE   0.020
 RW3  plan-2  CBH   0.020
 RW3  plan-2  CBG   0.020
 RW3  plan-2  NBO   0.020
 RW3  plan-2  CBF   0.020
 RW3  plan-2  SBJ   0.020
 RW3  plan-2  CBN   0.020
 RW3  plan-2  NBM   0.020
 RW3  plan-2  HBC   0.020
 RW3  plan-2  HBE   0.020
 RW3  plan-2  HBH   0.020
 RW3  plan-3  NAH   0.020
 RW3  plan-3  CAG   0.020
 RW3  plan-3  NAF   0.020
 RW3  plan-3  CAE   0.020
 RW3  plan-3  CAD   0.020
 RW3  plan-3  CAC   0.020
 RW3  plan-3  CAK   0.020
 RW3  plan-3  CAL   0.020
 RW3  plan-3  CAM   0.020
 RW3  plan-3  CAN   0.020
 RW3  plan-3  CAO   0.020
 RW3  plan-3  CAR   0.020
 RW3  plan-3  HAD   0.020
 RW3  plan-3  HAC   0.020
 RW3  plan-3  HAK   0.020
 RW3  plan-3  HAL   0.020
 RW3  plan-3  HAN   0.020
 RW3  plan-4  C4    0.020
 RW3  plan-4  NAZ   0.020
 RW3  plan-4  HAZ1  0.020
 RW3  plan-4  HAZ2  0.020
 RW3  plan-5  CBN   0.020
 RW3  plan-5  NBM   0.020
 RW3  plan-5  CBL   0.020
 RW3  plan-5  CBK   0.020
 RW3  plan-5  OBI   0.020
 RW3  plan-5  HBM   0.020

