# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:19:17 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C
#
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
 R49  R49  1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  69  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 PERFECT
;

data_comp_R49
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
 R49  CAA   C  CH3   0  -0.724    8.4254   2.9577   0.9321
 R49  CBA   C  CR6   0   0.102    7.2157   2.5186   0.1608
 R49  CAR   C  CR16  0  -0.328    6.6923   1.2419   0.3258
 R49  CAI   C  CR16  0  -0.294    6.5729   3.3953  -0.7138
 R49  CAG   C  CR16  0  -0.236    5.4435   2.9987  -1.4112
 R49  CAJ   C  CR16  0  -0.319    4.9310   1.7176  -1.2561
 R49  CBE   C  CR6   0   0.318    5.5578   0.8462  -0.3746
 R49  NBK   N  NR5   0  -0.455    5.0604  -0.4620  -0.1919
 R49  NAV   N  N     0  -0.315    5.9038  -1.5104  -0.2174
 R49  CBG   C  CR5   0   0.352    5.1608  -2.5734  -0.0066
 R49  CBL   C  CT    0  -0.190    5.7359  -3.9647   0.0307
 R49  CAC   C  CH3   0  -0.633    5.0445  -4.8179  -1.0397
 R49  CAD   C  CH3   0  -0.638    7.2417  -3.9497  -0.2271
 R49  CAB   C  CH3   0  -0.633    5.4635  -4.5727   1.4124
 R49  CAS   C  CR15  0  -0.544    3.8056  -2.2205   0.1837
 R49  CBH   C  CR5   0   0.647    3.7851  -0.8519   0.0689
 R49  NAX   N  NH1   0  -0.794    2.7831   0.0836   0.2255
 R49  CAZ   C  C     0   0.724    1.4483  -0.1883   0.0471
 R49  OAF   O  O     0  -0.487    1.0393  -1.2681  -0.3324
 R49  NAW   N  NH1   0  -0.787    0.6509   0.8822   0.3299
 R49  CBC   C  CR6   0   0.346   -0.7506   0.8775   0.2916
 R49  CAM   C  CR16  0  -0.319   -1.4414   1.6106   1.2528
 R49  CAO   C  CR16  0  -0.330   -2.8242   1.6667   1.2437
 R49  CAL   C  CR16  0  -0.286   -1.4786   0.2180  -0.6973
 R49  CAN   C  CR16  0  -0.311   -2.8620   0.2789  -0.7070
 R49  CBD   C  CR6   0   0.337   -3.5559   0.9923   0.2693
 R49  NAY   N  NH1   0  -0.793   -4.9482   1.1103   0.2528
 R49  CBF   C  CR6   0   0.409   -5.8540   0.1008   0.0566
 R49  CBJ   C  CR66  0   0.030   -7.2399   0.4373  -0.0987
 R49  CAT   C  CR16  0  -0.422   -7.7098   1.7663  -0.1177
 R49  CBB   C  CR6   0   0.334   -9.0546   2.0530  -0.2544
 R49  NAE   N  NH2   0  -0.861   -9.5173   3.3451  -0.3394
 R49  CAP   C  CR16  0  -0.317   -9.9676   0.9735  -0.3746
 R49  CAQ   C  CR16  0  -0.288   -9.5279  -0.3173  -0.3748
 R49  CBI   C  CR66  0   0.149   -8.1551  -0.6329  -0.2468
 R49  NAU   N  N     0  -0.451   -7.7918  -1.9378  -0.2809
 R49  CAH   C  CR16  0  -0.103   -6.5163  -2.2006  -0.1644
 R49  CAK   C  CR16  0  -0.408   -5.5139  -1.2363   0.0097
 R49  HAA   H  HCH3  0   0.252    8.1425   3.6150   1.7567
 R49  HAAA  H  HCH3  0   0.247    8.9604   2.1102   1.3579
 R49  HAAB  H  HCH3  0   0.248    9.1187   3.5144   0.3015
 R49  HAR   H  HCR6  0   0.263    7.1683   0.5449   1.0041
 R49  HAI   H  HCR6  0   0.254    6.9638   4.3960  -0.8530
 R49  HAG   H  HCR6  0   0.264    4.9630   3.6835  -2.0973
 R49  HAJ   H  HCR6  0   0.281    4.0703   1.4017  -1.8304
 R49  HAC   H  HCH3  0   0.229    5.2400  -4.4315  -2.0415
 R49  HACA  H  HCH3  0   0.227    5.4090  -5.8463  -1.0004
 R49  HACB  H  HCH3  0   0.228    3.9628  -4.8464  -0.8961
 R49  HAD   H  HCH3  0   0.226    7.7724  -3.3490   0.5121
 R49  HADA  H  HCH3  0   0.226    7.6323  -4.9675  -0.1755
 R49  HADB  H  HCH3  0   0.226    7.4777  -3.5509  -1.2144
 R49  HAB   H  HCH3  0   0.228    4.3945  -4.6173   1.6279
 R49  HABA  H  HCH3  0   0.228    5.8536  -5.5911   1.4630
 R49  HABB  H  HCH3  0   0.229    5.9412  -3.9910   2.2028
 R49  HAS   H  HCR5  0   0.268    2.9765  -2.8733   0.3908
 R49  HNAX  H  HNH1  0   0.420    3.0611   1.0081   0.5207
 R49  HNAW  H  HNH1  0   0.413    1.0692   1.6763   0.7901
 R49  HAM   H  HCR6  0   0.272   -0.8947   2.1328   2.0288
 R49  HAO   H  HCR6  0   0.269   -3.3391   2.2326   2.0106
 R49  HAL   H  HCR6  0   0.270   -0.9766  -0.3221  -1.4854
 R49  HAN   H  HCR6  0   0.280   -3.3995  -0.2153  -1.5057
 R49  HNAY  H  HNH1  0   0.408   -5.3040   1.9470   0.6864
 R49  HAT   H  HCR6  0   0.249   -7.0174   2.5967  -0.0520
 R49  HNAE  H  HNH2  0   0.382   -8.9195   4.0575   0.0472
 R49  HNAA  H  HNH2  0   0.383  -10.4841   3.4878  -0.0962
 R49  HAP   H  HCR6  0   0.266  -11.0259   1.1826  -0.4771
 R49  HAQ   H  HCR6  0   0.257  -10.2316  -1.1340  -0.4752
 R49  HAH   H  HCR6  0   0.251   -6.2280  -3.2467  -0.1912
 R49  HAK   H  HCR6  0   0.277   -4.4914  -1.5643   0.1301

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
 R49  CAA  CBA   single    1.500  0.020  1.500
 R49  CAA  HAA   single    0.970  0.020  1.090
 R49  CAA  HAAA  single    0.970  0.020  1.090
 R49  CAA  HAAB  single    0.970  0.020  1.090
 R49  CAR  CBA   aromatic  1.390  0.020  1.390
 R49  CBA  CAI   aromatic  1.395  0.020  1.395
 R49  CAR  CBE   aromatic  1.391  0.020  1.391
 R49  CAR  HAR   single    0.930  0.020  1.080
 R49  CAI  CAG   aromatic  1.385  0.020  1.385
 R49  CAI  HAI   single    0.930  0.020  1.080
 R49  CAJ  CAG   aromatic  1.388  0.020  1.388
 R49  CAG  HAG   single    0.930  0.020  1.080
 R49  CBE  CAJ   aromatic  1.389  0.020  1.389
 R49  CAJ  HAJ   single    0.930  0.020  1.080
 R49  NBK  CBE   single    1.411  0.020  1.411
 R49  CBH  NBK   aromatic  1.359  0.020  1.359
 R49  NBK  NAV   aromatic  1.346  0.020  1.346
 R49  CBG  NAV   aromatic  1.314  0.020  1.314
 R49  CAS  CBG   aromatic  1.413  0.020  1.413
 R49  CBG  CBL   single    1.506  0.020  1.506
 R49  CAD  CBL   single    1.528  0.020  1.528
 R49  CBL  CAC   single    1.534  0.020  1.534
 R49  CBL  CAB   single    1.534  0.020  1.534
 R49  CAC  HAC   single    0.970  0.020  1.090
 R49  CAC  HACA  single    0.970  0.020  1.090
 R49  CAC  HACB  single    0.970  0.020  1.090
 R49  CAD  HAD   single    0.970  0.020  1.090
 R49  CAD  HADA  single    0.970  0.020  1.090
 R49  CAD  HADB  single    0.970  0.020  1.090
 R49  CAB  HAB   single    0.970  0.020  1.090
 R49  CAB  HABA  single    0.970  0.020  1.090
 R49  CAB  HABB  single    0.970  0.020  1.090
 R49  CBH  CAS   aromatic  1.374  0.020  1.374
 R49  CAS  HAS   single    0.930  0.020  1.080
 R49  NAX  CBH   single    1.380  0.020  1.380
 R49  CAZ  NAX   single    1.374  0.020  1.374
 R49  NAX  HNAX  single    0.860  0.020  1.020
 R49  NAW  CAZ   single    1.364  0.020  1.364
 R49  OAF  CAZ   double    1.215  0.020  1.215
 R49  CBC  NAW   single    1.402  0.020  1.402
 R49  NAW  HNAW  single    0.860  0.020  1.020
 R49  CAM  CBC   aromatic  1.392  0.020  1.392
 R49  CAL  CBC   aromatic  1.394  0.020  1.394
 R49  CAO  CAM   aromatic  1.384  0.020  1.384
 R49  CAM  HAM   single    0.930  0.020  1.080
 R49  CBD  CAO   aromatic  1.393  0.020  1.393
 R49  CAO  HAO   single    0.930  0.020  1.080
 R49  CAN  CAL   aromatic  1.385  0.020  1.385
 R49  CAL  HAL   single    0.930  0.020  1.080
 R49  CBD  CAN   aromatic  1.394  0.020  1.394
 R49  CAN  HAN   single    0.930  0.020  1.080
 R49  NAY  CBD   single    1.397  0.020  1.397
 R49  CBF  NAY   single    1.370  0.020  1.370
 R49  NAY  HNAY  single    0.860  0.020  1.020
 R49  CBJ  CBF   aromatic  1.435  0.020  1.435
 R49  CBF  CAK   aromatic  1.380  0.020  1.380
 R49  CAT  CBJ   aromatic  1.410  0.020  1.410
 R49  CBI  CBJ   aromatic  1.416  0.020  1.416
 R49  CBB  CAT   aromatic  1.382  0.020  1.382
 R49  CAT  HAT   single    0.930  0.020  1.080
 R49  NAE  CBB   single    1.375  0.020  1.375
 R49  CAP  CBB   aromatic  1.419  0.020  1.419
 R49  NAE  HNAE  single    0.890  0.020  1.040
 R49  NAE  HNAA  single    0.890  0.020  1.040
 R49  CAP  CAQ   aromatic  1.364  0.020  1.364
 R49  CAP  HAP   single    0.930  0.020  1.080
 R49  CAQ  CBI   aromatic  1.414  0.020  1.414
 R49  CAQ  HAQ   single    0.930  0.020  1.080
 R49  CBI  NAU   aromatic  1.355  0.020  1.355
 R49  NAU  CAH   aromatic  1.307  0.020  1.307
 R49  CAH  CAK   aromatic  1.402  0.020  1.402
 R49  CAH  HAH   single    0.930  0.020  1.080
 R49  CAK  HAK   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
 R49  HAAB  CAA  HAAA  108.13  3.000
 R49  HAAB  CAA  HAA   107.11  3.000
 R49  HAAA  CAA  HAA   107.49  3.000
 R49  HAAB  CAA  CBA   111.40  3.000
 R49  HAAA  CAA  CBA   111.67  3.000
 R49  HAA   CAA  CBA   110.82  3.000
 R49  CAI   CBA  CAR   118.57  3.000
 R49  CAI   CBA  CAA   120.65  3.000
 R49  CAR   CBA  CAA   120.76  3.000
 R49  HAR   CAR  CBE   119.40  3.000
 R49  HAR   CAR  CBA   120.02  3.000
 R49  CBE   CAR  CBA   120.58  3.000
 R49  HAI   CAI  CAG   119.60  3.000
 R49  HAI   CAI  CBA   119.65  3.000
 R49  CAG   CAI  CBA   120.74  3.000
 R49  HAG   CAG  CAJ   119.40  3.000
 R49  HAG   CAG  CAI   120.00  3.000
 R49  CAJ   CAG  CAI   120.59  3.000
 R49  HAJ   CAJ  CBE   120.84  3.000
 R49  HAJ   CAJ  CAG   120.25  3.000
 R49  CBE   CAJ  CAG   118.90  3.000
 R49  NBK   CBE  CAJ   120.31  3.000
 R49  NBK   CBE  CAR   119.07  3.000
 R49  CAJ   CBE  CAR   120.61  3.000
 R49  CBH   NBK  NAV   111.61  3.000
 R49  NAV   NBK  CBE   119.92  3.000
 R49  CBH   NBK  CBE   128.43  3.000
 R49  CBG   NAV  NBK   105.83  3.000
 R49  CAS   CBG  CBL   126.41  3.000
 R49  CBL   CBG  NAV   122.37  3.000
 R49  CAS   CBG  NAV   111.22  3.000
 R49  CAB   CBL  CAD   109.33  3.000
 R49  CAB   CBL  CAC   109.15  3.000
 R49  CAD   CBL  CAC   109.39  3.000
 R49  CAB   CBL  CBG   108.70  3.000
 R49  CAC   CBL  CBG   108.94  3.000
 R49  CAD   CBL  CBG   111.30  3.000
 R49  HACB  CAC  HACA  107.55  3.000
 R49  HACB  CAC  HAC   107.91  3.000
 R49  HACA  CAC  HAC   107.86  3.000
 R49  HACB  CAC  CBL   111.68  3.000
 R49  HACA  CAC  CBL   110.40  3.000
 R49  HAC   CAC  CBL   111.28  3.000
 R49  HADB  CAD  HADA  107.84  3.000
 R49  HADB  CAD  HAD   107.87  3.000
 R49  HADA  CAD  HAD   107.91  3.000
 R49  HADB  CAD  CBL   111.69  3.000
 R49  HADA  CAD  CBL   109.61  3.000
 R49  HAD   CAD  CBL   111.76  3.000
 R49  HABB  CAB  HABA  107.89  3.000
 R49  HABB  CAB  HAB   107.91  3.000
 R49  HABA  CAB  HAB   107.62  3.000
 R49  HABB  CAB  CBL   111.31  3.000
 R49  HABA  CAB  CBL   110.36  3.000
 R49  HAB   CAB  CBL   111.59  3.000
 R49  HAS   CAS  CBH   127.55  3.000
 R49  HAS   CAS  CBG   127.86  3.000
 R49  CBH   CAS  CBG   104.59  3.000
 R49  NAX   CBH  CAS   132.61  3.000
 R49  NAX   CBH  NBK   120.58  3.000
 R49  CAS   CBH  NBK   106.73  3.000
 R49  HNAX  NAX  CAZ   119.13  3.000
 R49  HNAX  NAX  CBH   117.01  3.000
 R49  CAZ   NAX  CBH   123.82  3.000
 R49  NAW   CAZ  OAF   124.40  3.000
 R49  OAF   CAZ  NAX   122.91  3.000
 R49  NAW   CAZ  NAX   112.68  3.000
 R49  HNAW  NAW  CBC   115.45  3.000
 R49  HNAW  NAW  CAZ   118.03  3.000
 R49  CBC   NAW  CAZ   125.16  3.000
 R49  CAL   CBC  CAM   118.68  3.000
 R49  CAL   CBC  NAW   122.89  3.000
 R49  CAM   CBC  NAW   118.38  3.000
 R49  HAM   CAM  CAO   119.30  3.000
 R49  HAM   CAM  CBC   119.87  3.000
 R49  CAO   CAM  CBC   120.83  3.000
 R49  HAO   CAO  CBD   119.90  3.000
 R49  HAO   CAO  CAM   119.44  3.000
 R49  CBD   CAO  CAM   120.66  3.000
 R49  HAL   CAL  CAN   118.78  3.000
 R49  HAL   CAL  CBC   120.79  3.000
 R49  CAN   CAL  CBC   120.39  3.000
 R49  HAN   CAN  CBD   120.22  3.000
 R49  HAN   CAN  CAL   118.77  3.000
 R49  CBD   CAN  CAL   120.99  3.000
 R49  NAY   CBD  CAN   122.07  3.000
 R49  NAY   CBD  CAO   119.39  3.000
 R49  CAN   CBD  CAO   118.44  3.000
 R49  HNAY  NAY  CBF   116.10  3.000
 R49  HNAY  NAY  CBD   114.65  3.000
 R49  CBF   NAY  CBD   126.73  3.000
 R49  CAK   CBF  CBJ   117.48  3.000
 R49  CAK   CBF  NAY   123.74  3.000
 R49  CBJ   CBF  NAY   118.77  3.000
 R49  CBI   CBJ  CAT   119.71  3.000
 R49  CBI   CBJ  CBF   117.29  3.000
 R49  CAT   CBJ  CBF   123.00  3.000
 R49  HAT   CAT  CBB   117.98  3.000
 R49  HAT   CAT  CBJ   120.58  3.000
 R49  CBB   CAT  CBJ   121.42  3.000
 R49  CAP   CBB  NAE   119.55  3.000
 R49  CAP   CBB  CAT   118.47  3.000
 R49  NAE   CBB  CAT   121.91  3.000
 R49  HNAA  NAE  HNAE  112.14  3.000
 R49  HNAA  NAE  CBB   116.19  3.000
 R49  HNAE  NAE  CBB   116.18  3.000
 R49  HAP   CAP  CAQ   119.84  3.000
 R49  HAP   CAP  CBB   119.31  3.000
 R49  CAQ   CAP  CBB   120.84  3.000
 R49  HAQ   CAQ  CBI   118.10  3.000
 R49  HAQ   CAQ  CAP   120.29  3.000
 R49  CBI   CAQ  CAP   121.61  3.000
 R49  NAU   CBI  CAQ   118.22  3.000
 R49  NAU   CBI  CBJ   123.86  3.000
 R49  CAQ   CBI  CBJ   117.92  3.000
 R49  CAH   NAU  CBI   116.93  3.000
 R49  HAH   CAH  CAK   118.44  3.000
 R49  HAH   CAH  NAU   116.78  3.000
 R49  CAK   CAH  NAU   124.77  3.000
 R49  HAK   CAK  CAH   118.80  3.000
 R49  HAK   CAK  CBF   121.56  3.000
 R49  CAH   CAK  CBF   119.63  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
 R49  CONST_01  CAJ  CBE  CAR  CBA     0.00   0.0  0
 R49  CONST_02  NBK  CBE  CAR  CBA   180.00   0.0  0
 R49  CONST_03  CAJ  CAG  CAI  CBA     0.00   0.0  0
 R49  CONST_04  CAG  CAI  CBA  CAR     0.00   0.0  0
 R49  CONST_05  CAG  CAJ  CBE  CAR     0.00   0.0  0
 R49  CONST_08  CBE  CAR  CBA  CAI     0.00   0.0  0
 R49  CONST_09  CBE  CAJ  CAG  CAI     0.00   0.0  0
 R49  CONST_10  NBK  CBE  CAJ  CAG   180.00   0.0  0
 R49  CONST_13  CAS  CBH  NBK  CBE   180.00   0.0  0
 R49  CONST_14  CBG  NAV  NBK  CBE   180.00   0.0  0
 R49  CONST_15  CBG  CAS  CBH  NBK     0.00   0.0  0
 R49  CONST_16  CAS  CBG  NAV  NBK     0.00   0.0  0
 R49  CONST_17  CAS  CBH  NBK  NAV     0.00   0.0  0
 R49  CONST_18  CBH  CAS  CBG  NAV     0.00   0.0  0
 R49  CONST_19  CBH  NBK  NAV  CBG     0.00   0.0  0
 R49  CONST_20  CBD  CAO  CAM  CBC     0.00   0.0  0
 R49  CONST_21  CBD  CAN  CAL  CBC     0.00   0.0  0
 R49  CONST_22  CAN  CAL  CBC  CAM     0.00   0.0  0
 R49  CONST_23  CAN  CBD  CAO  CAM     0.00   0.0  0
 R49  CONST_24  CAL  CBC  CAM  CAO     0.00   0.0  0
 R49  CONST_25  CAL  CAN  CBD  CAO     0.00   0.0  0
 R49  CONST_26  CBB  CAT  CBJ  CBF   180.00   0.0  0
 R49  CONST_27  CAQ  CBI  CBJ  CBF   180.00   0.0  0
 R49  CONST_28  NAU  CBI  CBJ  CBF     0.00   0.0  0
 R49  CONST_29  NAU  CAH  CAK  CBF     0.00   0.0  0
 R49  CONST_30  CAH  CAK  CBF  CBJ     0.00   0.0  0
 R49  CONST_31  CAP  CBB  CAT  CBJ     0.00   0.0  0
 R49  CONST_32  CAP  CAQ  CBI  CBJ     0.00   0.0  0
 R49  CONST_33  CAH  NAU  CBI  CBJ     0.00   0.0  0
 R49  CONST_34  CAK  CBF  CBJ  CAT   180.00   0.0  0
 R49  CONST_35  CAQ  CBI  CBJ  CAT     0.00   0.0  0
 R49  CONST_36  NAU  CBI  CBJ  CAT   180.00   0.0  0
 R49  CONST_37  CAQ  CAP  CBB  CAT     0.00   0.0  0
 R49  CONST_38  CBI  CBJ  CAT  CBB     0.00   0.0  0
 R49  CONST_39  CBI  CAQ  CAP  CBB     0.00   0.0  0
 R49  CONST_40  NAU  CBI  CAQ  CAP   180.00   0.0  0
 R49  CONST_41  CAH  NAU  CBI  CAQ   180.00   0.0  0
 R49  CONST_42  CAK  CBF  CBJ  CBI     0.00   0.0  0
 R49  CONST_43  CAK  CAH  NAU  CBI     0.00   0.0  0
 R49  CONST_44  CBE  CAR  CBA  CAA   180.00   0.0  0
 R49  CONST_45  CAG  CAI  CBA  CAA   180.00   0.0  0
 R49  CONST_46  NAX  CBH  NBK  CBE     0.00   0.0  0
 R49  CONST_47  CBL  CBG  NAV  NBK   180.00   0.0  0
 R49  CONST_48  NAX  CBH  NBK  NAV   180.00   0.0  0
 R49  CONST_49  NAX  CBH  CAS  CBG   180.00   0.0  0
 R49  CONST_50  CBH  CAS  CBG  CBL   180.00   0.0  0
 R49  CONST_51  CAO  CAM  CBC  NAW   180.00   0.0  0
 R49  CONST_52  CAN  CAL  CBC  NAW   180.00   0.0  0
 R49  CONST_53  NAY  CBD  CAO  CAM   180.00   0.0  0
 R49  CONST_54  NAY  CBD  CAN  CAL   180.00   0.0  0
 R49  CONST_55  CAT  CBJ  CBF  NAY     0.00   0.0  0
 R49  CONST_56  CBI  CBJ  CBF  NAY   180.00   0.0  0
 R49  CONST_57  CAH  CAK  CBF  NAY   180.00   0.0  0
 R49  CONST_58  NAE  CBB  CAT  CBJ   180.00   0.0  0
 R49  CONST_59  CAQ  CAP  CBB  NAE   180.00   0.0  0
 R49  CONST_60  HAG  CAG  CAI  CBA   180.00   0.0  0
 R49  CONST_61  HAI  CAI  CBA  CAR   180.00   0.0  0
 R49  CONST_62  HAJ  CAJ  CBE  CAR   180.00   0.0  0
 R49  CONST_63  HAR  CAR  CBA  CAI   180.00   0.0  0
 R49  CONST_64  HAS  CAS  CBH  NBK   180.00   0.0  0
 R49  CONST_65  HAO  CAO  CAM  CBC   180.00   0.0  0
 R49  CONST_66  HAN  CAN  CAL  CBC   180.00   0.0  0
 R49  CONST_67  HAL  CAL  CBC  CAM   180.00   0.0  0
 R49  CONST_68  HAM  CAM  CBC  CAL   180.00   0.0  0
 R49  CONST_69  HAT  CAT  CBJ  CBF     0.00   0.0  0
 R49  CONST_70  HAH  CAH  CAK  CBF   180.00   0.0  0
 R49  CONST_71  HAK  CAK  CBF  CBJ   180.00   0.0  0
 R49  CONST_72  HAQ  CAQ  CBI  CBJ   180.00   0.0  0
 R49  CONST_73  HAP  CAP  CBB  CAT   180.00   0.0  0
 R49  CONST_82  OAF  CAZ  NAX  CBH     0.00   0.0  0
 R49  CONST_83  CBC  NAW  CAZ  OAF     0.00   0.0  0
 R49  CONST_84  NAW  CAZ  NAX  CBH   180.00   0.0  0
 R49  CONST_85  CBC  NAW  CAZ  NAX   180.00   0.0  0
 R49  Var_01    CBF  NAY  CBD  CAO  -136.99  30.0  3
 R49  Var_02    CBJ  CBF  NAY  CBD  -172.06  30.0  3
 R49  Var_03    CAD  CBL  CBG  NAV    -0.96  30.0  2
 R49  Var_04    HAA  CAA  CBA  CAR  -103.24  30.0  2
 R49  Var_05    HAD  CAD  CBL  CBG    59.37  30.0  3
 R49  Var_06    HAC  CAC  CBL  CBG    63.07  30.0  3
 R49  Var_07    HAB  CAB  CBL  CBG    59.32  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
 R49  plan-1  CBE   0.020
 R49  plan-1  NBK   0.020
 R49  plan-1  NAV   0.020
 R49  plan-1  CBG   0.020
 R49  plan-1  CBL   0.020
 R49  plan-1  CAS   0.020
 R49  plan-1  CBH   0.020
 R49  plan-1  NAX   0.020
 R49  plan-1  HAS   0.020
 R49  plan-2  CBB   0.020
 R49  plan-2  NAE   0.020
 R49  plan-2  HNAE  0.020
 R49  plan-2  HNAA  0.020
 R49  plan-3  CAA   0.020
 R49  plan-3  CBA   0.020
 R49  plan-3  CAR   0.020
 R49  plan-3  CAI   0.020
 R49  plan-3  CAG   0.020
 R49  plan-3  CAJ   0.020
 R49  plan-3  CBE   0.020
 R49  plan-3  NBK   0.020
 R49  plan-3  HAR   0.020
 R49  plan-3  HAI   0.020
 R49  plan-3  HAG   0.020
 R49  plan-3  HAJ   0.020
 R49  plan-4  NAW   0.020
 R49  plan-4  CBC   0.020
 R49  plan-4  CAM   0.020
 R49  plan-4  CAO   0.020
 R49  plan-4  CAL   0.020
 R49  plan-4  CAN   0.020
 R49  plan-4  CBD   0.020
 R49  plan-4  NAY   0.020
 R49  plan-4  HAM   0.020
 R49  plan-4  HAO   0.020
 R49  plan-4  HAL   0.020
 R49  plan-4  HAN   0.020
 R49  plan-5  NAY   0.020
 R49  plan-5  CBF   0.020
 R49  plan-5  CBJ   0.020
 R49  plan-5  CAT   0.020
 R49  plan-5  CBB   0.020
 R49  plan-5  NAE   0.020
 R49  plan-5  CAP   0.020
 R49  plan-5  CAQ   0.020
 R49  plan-5  CBI   0.020
 R49  plan-5  NAU   0.020
 R49  plan-5  CAH   0.020
 R49  plan-5  CAK   0.020
 R49  plan-5  HAT   0.020
 R49  plan-5  HAP   0.020
 R49  plan-5  HAQ   0.020
 R49  plan-5  HAH   0.020
 R49  plan-5  HAK   0.020
 R49  plan-6  CBH   0.020
 R49  plan-6  NAX   0.020
 R49  plan-6  CAZ   0.020
 R49  plan-6  OAF   0.020
 R49  plan-6  NAW   0.020
 R49  plan-6  CBC   0.020
 R49  plan-6  HNAX  0.020
 R49  plan-6  HNAW  0.020

