# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:28:49 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-{5-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-3-yl}-N-(3-fluorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
#
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
 YJA  YJA  2-{5-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-3-yl}-N-(3-fluorophenyl)acetamide  ligand  67  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YJA
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
 YJA  CAK   C  CR16  0  -0.489   -8.5118  -1.0573  -1.2899
 YJA  CBC   C  CR6   0   0.555   -9.5410  -1.4537  -2.1234
 YJA  FAD   F  F     0  -0.318   -9.3313  -2.5281  -2.9020
 YJA  CAG   C  CR16  0  -0.431  -10.7587  -0.8105  -2.1951
 YJA  CAE   C  CR16  0  -0.231  -10.9420   0.2964  -1.3760
 YJA  CAH   C  CR16  0  -0.358   -9.9407   0.7286  -0.5259
 YJA  CBD   C  CR6   0   0.397   -8.7162   0.0546  -0.4726
 YJA  NAX   N  NH1   0  -0.751   -7.7620   0.5524   0.4133
 YJA  CBB   C  C     0   0.560   -6.5273   0.0702   0.7154
 YJA  OAB   O  O     0  -0.451   -6.0243  -0.9015   0.1880
 YJA  CAT   C  CH2   0  -0.708   -5.8382   0.8598   1.8150
 YJA  CBE   C  CR5   0   0.300   -4.4000   0.5112   1.9567
 YJA  CAL   C  CR15  0  -0.514   -3.3380   0.9142   1.1242
 YJA  NAZ   N  N     0  -0.289   -3.9841  -0.2553   2.9432
 YJA  NAW   N  NR15  0  -0.523   -2.6666  -0.3636   2.7640
 YJA  CBG   C  CR5   0   0.632   -2.2270   0.3202   1.6882
 YJA  NAY   N  NH1   0  -0.774   -0.8815   0.2979   1.3843
 YJA  C6    C  CR6   0   0.550   -0.2733   0.9135   0.3424
 YJA  N1    N  N     0  -0.476   -1.0029   1.6251  -0.4854
 YJA  C2    C  CR16  0   0.050   -0.3712   2.2166  -1.5118
 YJA  N3    N  N     0  -0.463    0.8944   2.1761  -1.8027
 YJA  C4    C  CR66  0   0.269    1.6811   1.4467  -0.9619
 YJA  CAM   C  CR16  0  -0.430    3.0531   1.3627  -1.2264
 YJA  C5    C  CR66  0  -0.049    1.1417   0.7772   0.1604
 YJA  CAJ   C  CR16  0  -0.288    2.0072   0.0456   0.9896
 YJA  CAI   C  CR16  0  -0.372    3.3500  -0.0321   0.7239
 YJA  CBF   C  CR6   0   0.416    3.8853   0.6324  -0.4008
 YJA  OBA   O  O2    0  -0.469    5.1822   0.6011  -0.7280
 YJA  CAQ   C  CH2   0  -0.177    6.0871  -0.1764   0.0475
 YJA  CAP   C  CH2   0  -0.494    7.4579  -0.0580  -0.5850
 YJA  CAS   C  CH2   0  -0.262    8.4579  -0.9445   0.1470
 YJA  NBK   N  NT    0  -0.408    9.8386  -0.6892  -0.2197
 YJA  CAO   C  CH2   0  -0.337   10.1028  -0.7989  -1.6456
 YJA  CAA   C  CH3   0  -0.683    9.8980  -2.1771  -2.2719
 YJA  CAR   C  CH2   0  -0.293   10.7239  -1.4770   0.6190
 YJA  CAN   C  CH2   0  -0.190   12.2018  -1.2215   0.4077
 YJA  OAC   O  OH1   0  -0.670   12.4812   0.1481   0.5898
 YJA  HAK   H  HCR6  0   0.300   -7.5838  -1.6060  -1.2871
 YJA  HAG   H  HCR6  0   0.279  -11.5357  -1.1571  -2.8626
 YJA  HAE   H  HCR6  0   0.272  -11.8828   0.8295  -1.4008
 YJA  HAH   H  HCR6  0   0.276  -10.1058   1.5943   0.1038
 YJA  HAX   H  HNH1  0   0.423   -8.0526   1.3717   0.9263
 YJA  HAT1  H  HCH2  0   0.296   -5.9596   1.9304   1.6301
 YJA  HAT2  H  HCH2  0   0.306   -6.3609   0.6480   2.7523
 YJA  HAL   H  HCR5  0   0.273   -3.3800   1.5400   0.2534
 YJA  HAW   H  HNR5  0   0.422   -2.1168  -0.9012   3.4156
 YJA  HAY   H  HNH1  0   0.431   -0.3048  -0.2482   2.0040
 YJA  H2    H  HCR6  0   0.253   -1.0091   2.7953  -2.1722
 YJA  HAM   H  HCR6  0   0.268    3.4525   1.8765  -2.0917
 YJA  HAJ   H  HCR6  0   0.264    1.6442  -0.4768   1.8656
 YJA  HAI   H  HCR6  0   0.295    3.9795  -0.6067   1.3881
 YJA  HAQ1  H  HCH2  0   0.231    6.1110   0.1866   1.0806
 YJA  HAQ2  H  HCH2  0   0.230    5.7630  -1.2230   0.0675
 YJA  HAP1  H  HCH2  0   0.240    7.3849  -0.3437  -1.6374
 YJA  HAP2  H  HCH2  0   0.240    7.7951   0.9814  -0.5470
 YJA  HAS1  H  HCH2  0   0.230    8.3696  -0.7574   1.2223
 YJA  HAS2  H  HCH2  0   0.193    8.1722  -2.0009   0.0030
 YJA  HAO1  H  HCH2  0   0.241    9.4718  -0.0739  -2.1635
 YJA  HAO2  H  HCH2  0   0.241   11.1246  -0.4640  -1.8336
 YJA  HAR1  H  HCH2  0   0.233   10.4782  -1.2496   1.6613
 YJA  HAR2  H  HCH2  0   0.194   10.5682  -2.5633   0.5047
 YJA  HAA1  H  HCH3  0   0.223    8.8661  -2.5200  -2.1753
 YJA  HAA2  H  HCH3  0   0.232   10.1336  -2.1425  -3.3360
 YJA  HAA3  H  HCH3  0   0.223   10.5410  -2.9320  -1.8167
 YJA  HAN1  H  HCH2  0   0.212   12.7400  -1.8472   1.1315
 YJA  HAN2  H  HCH2  0   0.197   12.5142  -1.5673  -0.5862
 YJA  HAC   H  HOH1  0   0.453   13.4286   0.2732   0.4863

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
 YJA  CAK  CBC   aromatic  1.382  0.020  1.382
 YJA  CAK  CBD   aromatic  1.395  0.020  1.395
 YJA  CBC  FAD   single    1.343  0.020  1.343
 YJA  CBC  CAG   aromatic  1.379  0.020  1.379
 YJA  CAG  CAE   aromatic  1.389  0.020  1.389
 YJA  CAE  CAH   aromatic  1.383  0.020  1.383
 YJA  CAH  CBD   aromatic  1.399  0.020  1.399
 YJA  CBD  NAX   single    1.394  0.020  1.394
 YJA  NAX  CBB   single    1.360  0.020  1.360
 YJA  CBB  OAB   double    1.215  0.020  1.215
 YJA  CBB  CAT   single    1.519  0.020  1.519
 YJA  CAT  CBE   single    1.487  0.020  1.487
 YJA  CBE  CAL   aromatic  1.408  0.020  1.408
 YJA  CBE  NAZ   aromatic  1.317  0.020  1.317
 YJA  CAL  CBG   aromatic  1.380  0.020  1.380
 YJA  NAZ  NAW   aromatic  1.334  0.020  1.334
 YJA  NAW  CBG   aromatic  1.348  0.020  1.348
 YJA  CBG  NAY   single    1.380  0.020  1.380
 YJA  NAY  C6    single    1.354  0.020  1.354
 YJA  C6   N1    aromatic  1.313  0.020  1.313
 YJA  C6   C5    aromatic  1.433  0.020  1.433
 YJA  N1   C2    aromatic  1.343  0.020  1.343
 YJA  C2   N3    aromatic  1.299  0.020  1.299
 YJA  N3   C4    aromatic  1.363  0.020  1.363
 YJA  C4   CAM   aromatic  1.400  0.020  1.400
 YJA  C4   C5    aromatic  1.414  0.020  1.414
 YJA  CAM  CBF   aromatic  1.381  0.020  1.381
 YJA  C5   CAJ   aromatic  1.404  0.020  1.404
 YJA  CAJ  CAI   aromatic  1.371  0.020  1.371
 YJA  CAI  CBF   aromatic  1.412  0.020  1.412
 YJA  CBF  OBA   single    1.338  0.020  1.338
 YJA  OBA  CAQ   single    1.423  0.020  1.423
 YJA  CAQ  CAP   single    1.514  0.020  1.514
 YJA  CAP  CAS   single    1.524  0.020  1.524
 YJA  CAS  NBK   single    1.451  0.020  1.451
 YJA  NBK  CAO   single    1.454  0.020  1.454
 YJA  NBK  CAR   single    1.452  0.020  1.452
 YJA  CAO  CAA   single    1.528  0.020  1.528
 YJA  CAR  CAN   single    1.515  0.020  1.515
 YJA  CAN  OAC   single    1.410  0.020  1.410
 YJA  CAK  HAK   single    0.930  0.020  1.080
 YJA  CAG  HAG   single    0.930  0.020  1.080
 YJA  CAE  HAE   single    0.930  0.020  1.080
 YJA  CAH  HAH   single    0.930  0.020  1.080
 YJA  NAX  HAX   single    0.860  0.020  1.020
 YJA  CAT  HAT1  single    0.970  0.020  1.090
 YJA  CAT  HAT2  single    0.970  0.020  1.090
 YJA  CAL  HAL   single    0.930  0.020  1.080
 YJA  NAW  HAW   single    0.860  0.020  1.020
 YJA  NAY  HAY   single    0.860  0.020  1.020
 YJA  C2   H2    single    0.930  0.020  1.080
 YJA  CAM  HAM   single    0.930  0.020  1.080
 YJA  CAJ  HAJ   single    0.930  0.020  1.080
 YJA  CAI  HAI   single    0.930  0.020  1.080
 YJA  CAQ  HAQ1  single    0.970  0.020  1.090
 YJA  CAQ  HAQ2  single    0.970  0.020  1.090
 YJA  CAP  HAP1  single    0.970  0.020  1.090
 YJA  CAP  HAP2  single    0.970  0.020  1.090
 YJA  CAS  HAS1  single    0.970  0.020  1.090
 YJA  CAS  HAS2  single    0.970  0.020  1.090
 YJA  CAO  HAO1  single    0.970  0.020  1.090
 YJA  CAO  HAO2  single    0.970  0.020  1.090
 YJA  CAR  HAR1  single    0.970  0.020  1.090
 YJA  CAR  HAR2  single    0.970  0.020  1.090
 YJA  CAA  HAA1  single    0.970  0.020  1.090
 YJA  CAA  HAA2  single    0.970  0.020  1.090
 YJA  CAA  HAA3  single    0.970  0.020  1.090
 YJA  CAN  HAN1  single    0.970  0.020  1.090
 YJA  CAN  HAN2  single    0.970  0.020  1.090
 YJA  OAC  HAC   single    0.850  0.020  0.980

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
 YJA  HAK   CAK  CBD   122.03  3.000
 YJA  HAK   CAK  CBC   119.76  3.000
 YJA  CBD   CAK  CBC   118.21  3.000
 YJA  CAG   CBC  FAD   118.73  3.000
 YJA  CAG   CBC  CAK   123.71  3.000
 YJA  FAD   CBC  CAK   117.56  3.000
 YJA  HAG   CAG  CAE   121.64  3.000
 YJA  HAG   CAG  CBC   121.14  3.000
 YJA  CAE   CAG  CBC   117.22  3.000
 YJA  HAE   CAE  CAH   119.33  3.000
 YJA  HAE   CAE  CAG   119.60  3.000
 YJA  CAH   CAE  CAG   121.07  3.000
 YJA  HAH   CAH  CBD   119.76  3.000
 YJA  HAH   CAH  CAE   119.79  3.000
 YJA  CBD   CAH  CAE   120.44  3.000
 YJA  NAX   CBD  CAH   116.83  3.000
 YJA  NAX   CBD  CAK   123.83  3.000
 YJA  CAH   CBD  CAK   119.34  3.000
 YJA  HAX   NAX  CBB   115.88  3.000
 YJA  HAX   NAX  CBD   114.57  3.000
 YJA  CBB   NAX  CBD   129.51  3.000
 YJA  CAT   CBB  OAB   122.84  3.000
 YJA  CAT   CBB  NAX   112.86  3.000
 YJA  OAB   CBB  NAX   124.29  3.000
 YJA  HAT2  CAT  HAT1  106.35  3.000
 YJA  HAT2  CAT  CBE   109.58  3.000
 YJA  HAT1  CAT  CBE   110.69  3.000
 YJA  HAT2  CAT  CBB   107.62  3.000
 YJA  HAT1  CAT  CBB   109.65  3.000
 YJA  CBE   CAT  CBB   112.70  3.000
 YJA  NAZ   CBE  CAL   111.79  3.000
 YJA  NAZ   CBE  CAT   120.90  3.000
 YJA  CAL   CBE  CAT   127.31  3.000
 YJA  HAL   CAL  CBG   127.88  3.000
 YJA  HAL   CAL  CBE   128.09  3.000
 YJA  CBG   CAL  CBE   104.03  3.000
 YJA  NAW   NAZ  CBE   104.98  3.000
 YJA  HAW   NAW  CBG   127.48  3.000
 YJA  HAW   NAW  NAZ   119.68  3.000
 YJA  CBG   NAW  NAZ   112.83  3.000
 YJA  NAY   CBG  NAW   119.05  3.000
 YJA  NAY   CBG  CAL   134.59  3.000
 YJA  NAW   CBG  CAL   106.37  3.000
 YJA  HAY   NAY  C6    117.55  3.000
 YJA  HAY   NAY  CBG   115.57  3.000
 YJA  C6    NAY  CBG   126.88  3.000
 YJA  C5    C6   N1    121.34  3.000
 YJA  C5    C6   NAY   119.86  3.000
 YJA  N1    C6   NAY   118.80  3.000
 YJA  C2    N1   C6    117.34  3.000
 YJA  H2    C2   N3    116.93  3.000
 YJA  H2    C2   N1    115.06  3.000
 YJA  N3    C2   N1    128.01  3.000
 YJA  C4    N3   C2    116.15  3.000
 YJA  C5    C4   CAM   119.71  3.000
 YJA  C5    C4   N3    121.53  3.000
 YJA  CAM   C4   N3    118.77  3.000
 YJA  HAM   CAM  CBF   120.42  3.000
 YJA  HAM   CAM  C4    118.95  3.000
 YJA  CBF   CAM  C4    120.62  3.000
 YJA  CAJ   C5   C4    118.71  3.000
 YJA  CAJ   C5   C6    125.67  3.000
 YJA  C4    C5   C6    115.62  3.000
 YJA  HAJ   CAJ  CAI   117.25  3.000
 YJA  HAJ   CAJ  C5    121.50  3.000
 YJA  CAI   CAJ  C5    121.25  3.000
 YJA  HAI   CAI  CBF   121.27  3.000
 YJA  HAI   CAI  CAJ   118.79  3.000
 YJA  CBF   CAI  CAJ   119.94  3.000
 YJA  OBA   CBF  CAI   123.46  3.000
 YJA  OBA   CBF  CAM   116.76  3.000
 YJA  CAI   CBF  CAM   119.78  3.000
 YJA  CAQ   OBA  CBF   119.73  3.000
 YJA  HAQ2  CAQ  HAQ1  107.80  3.000
 YJA  HAQ2  CAQ  CAP   110.50  3.000
 YJA  HAQ1  CAQ  CAP   110.38  3.000
 YJA  HAQ2  CAQ  OBA   110.10  3.000
 YJA  HAQ1  CAQ  OBA   110.29  3.000
 YJA  CAP   CAQ  OBA   107.78  3.000
 YJA  HAP2  CAP  HAP1  107.61  3.000
 YJA  HAP2  CAP  CAS   109.51  3.000
 YJA  HAP1  CAP  CAS   110.75  3.000
 YJA  HAP2  CAP  CAQ   109.82  3.000
 YJA  HAP1  CAP  CAQ   108.74  3.000
 YJA  CAS   CAP  CAQ   110.36  3.000
 YJA  HAS2  CAS  HAS1  105.71  3.000
 YJA  HAS2  CAS  NBK   112.44  3.000
 YJA  HAS1  CAS  NBK   107.15  3.000
 YJA  HAS2  CAS  CAP   108.92  3.000
 YJA  HAS1  CAS  CAP   108.63  3.000
 YJA  NBK   CAS  CAP   113.62  3.000
 YJA  CAR   NBK  CAO   114.50  3.000
 YJA  CAR   NBK  CAS   109.80  3.000
 YJA  CAO   NBK  CAS   114.04  3.000
 YJA  HAO2  CAO  HAO1  104.81  3.000
 YJA  HAO2  CAO  CAA   109.37  3.000
 YJA  HAO1  CAO  CAA   109.10  3.000
 YJA  HAO2  CAO  NBK   108.41  3.000
 YJA  HAO1  CAO  NBK   108.06  3.000
 YJA  CAA   CAO  NBK   116.46  3.000
 YJA  HAA3  CAA  HAA2  107.56  3.000
 YJA  HAA3  CAA  HAA1  107.63  3.000
 YJA  HAA2  CAA  HAA1  107.48  3.000
 YJA  HAA3  CAA  CAO   111.98  3.000
 YJA  HAA2  CAA  CAO   110.03  3.000
 YJA  HAA1  CAA  CAO   111.95  3.000
 YJA  HAR2  CAR  HAR1  105.75  3.000
 YJA  HAR2  CAR  CAN   106.82  3.000
 YJA  HAR1  CAR  CAN   108.47  3.000
 YJA  HAR2  CAR  NBK   112.85  3.000
 YJA  HAR1  CAR  NBK   107.48  3.000
 YJA  CAN   CAR  NBK   115.02  3.000
 YJA  HAN2  CAN  HAN1  106.13  3.000
 YJA  HAN2  CAN  OAC   111.51  3.000
 YJA  HAN1  CAN  OAC   111.81  3.000
 YJA  HAN2  CAN  CAR   110.54  3.000
 YJA  HAN1  CAN  CAR   106.87  3.000
 YJA  OAC   CAN  CAR   109.83  3.000
 YJA  HAC   OAC  CAN   107.93  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
 YJA  CONST_01  CAE   CAG  CBC  CAK     0.00   0.0  0
 YJA  CONST_02  CAE   CAH  CBD  CAK     0.00   0.0  0
 YJA  CONST_03  CAH   CBD  CAK  CBC     0.00   0.0  0
 YJA  CONST_04  CAH   CAE  CAG  CBC     0.00   0.0  0
 YJA  CONST_05  CBD   CAK  CBC  CAG     0.00   0.0  0
 YJA  CONST_06  CBD   CAH  CAE  CAG     0.00   0.0  0
 YJA  CONST_07  NAW   CBG  CAL  CBE     0.00   0.0  0
 YJA  CONST_08  CBG   NAW  NAZ  CBE     0.00   0.0  0
 YJA  CONST_09  NAW   NAZ  CBE  CAL     0.00   0.0  0
 YJA  CONST_10  NAZ   NAW  CBG  CAL     0.00   0.0  0
 YJA  CONST_11  CBG   CAL  CBE  NAZ     0.00   0.0  0
 YJA  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 YJA  CONST_13  N3    C4   C5   C6      0.00   0.0  0
 YJA  CONST_14  CAM   C4   C5   C6    180.00   0.0  0
 YJA  CONST_15  CAI   CAJ  C5   C6    180.00   0.0  0
 YJA  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 YJA  CONST_17  CAJ   C5   C6   N1    180.00   0.0  0
 YJA  CONST_18  C4    N3   C2   N1      0.00   0.0  0
 YJA  CONST_19  C5    C6   N1   C2      0.00   0.0  0
 YJA  CONST_20  CAM   C4   N3   C2    180.00   0.0  0
 YJA  CONST_21  C5    C4   N3   C2      0.00   0.0  0
 YJA  CONST_22  CBF   CAM  C4   N3    180.00   0.0  0
 YJA  CONST_23  CAJ   C5   C4   N3    180.00   0.0  0
 YJA  CONST_24  CAI   CBF  CAM  C4      0.00   0.0  0
 YJA  CONST_25  CAI   CAJ  C5   C4      0.00   0.0  0
 YJA  CONST_26  CAJ   C5   C4   CAM     0.00   0.0  0
 YJA  CONST_27  CAJ   CAI  CBF  CAM     0.00   0.0  0
 YJA  CONST_28  CBF   CAM  C4   C5      0.00   0.0  0
 YJA  CONST_29  CBF   CAI  CAJ  C5      0.00   0.0  0
 YJA  CONST_30  NAX   CBD  CAK  CBC   180.00   0.0  0
 YJA  CONST_31  CBD   CAK  CBC  FAD   180.00   0.0  0
 YJA  CONST_32  CAE   CAG  CBC  FAD   180.00   0.0  0
 YJA  CONST_33  NAX   CBD  CAH  CAE   180.00   0.0  0
 YJA  CONST_34  CBG   CAL  CBE  CAT   180.00   0.0  0
 YJA  CONST_35  NAW   NAZ  CBE  CAT   180.00   0.0  0
 YJA  CONST_36  NAY   CBG  CAL  CBE   180.00   0.0  0
 YJA  CONST_37  NAY   CBG  NAW  NAZ   180.00   0.0  0
 YJA  CONST_38  C2    N1   C6   NAY   180.00   0.0  0
 YJA  CONST_39  C4    C5   C6   NAY   180.00   0.0  0
 YJA  CONST_40  CAJ   C5   C6   NAY     0.00   0.0  0
 YJA  CONST_41  OBA   CBF  CAM  C4    180.00   0.0  0
 YJA  CONST_42  OBA   CBF  CAI  CAJ   180.00   0.0  0
 YJA  CONST_43  HAG   CAG  CBC  CAK   180.00   0.0  0
 YJA  CONST_44  HAH   CAH  CBD  CAK   180.00   0.0  0
 YJA  CONST_45  HAE   CAE  CAG  CBC   180.00   0.0  0
 YJA  CONST_46  HAK   CAK  CBC  CAG   180.00   0.0  0
 YJA  CONST_47  HAW   NAW  NAZ  CBE   180.00   0.0  0
 YJA  CONST_48  HAL   CAL  CBE  NAZ   180.00   0.0  0
 YJA  CONST_49  H2    C2   N1   C6    180.00   0.0  0
 YJA  CONST_50  HAJ   CAJ  C5   C6      0.00   0.0  0
 YJA  CONST_51  HAM   CAM  C4   N3      0.00   0.0  0
 YJA  CONST_52  HAI   CAI  CBF  CAM   180.00   0.0  0
 YJA  CONST_53  CBB   NAX  CBD  CAK     0.00   0.0  0
 YJA  CONST_54  CBB   NAX  CBD  CAH   180.00   0.0  0
 YJA  CONST_55  HAX   NAX  CBD  CAK   180.00   0.0  0
 YJA  CONST_56  OAB   CBB  NAX  CBD     0.00   0.0  0
 YJA  CONST_57  CAT   CBB  NAX  CBD   180.00   0.0  0
 YJA  Var_01    C6    NAY  CBG  CAL    -0.57  30.0  2
 YJA  Var_02    N1    C6   NAY  CBG     0.53  30.0  2
 YJA  Var_03    CAL   CBE  CAT  CBB    76.53  30.0  2
 YJA  Var_04    CBE   CAT  CBB  NAX  -168.51  30.0  3
 YJA  Var_05    CAP   CAQ  OBA  CBF   177.99  30.0  3
 YJA  Var_06    CAS   CAP  CAQ  OBA  -176.26  30.0  3
 YJA  Var_07    NBK   CAS  CAP  CAQ  -168.30  30.0  3
 YJA  Var_08    CAO   NBK  CAS  CAP   -55.73  30.0  3
 YJA  Var_09    CAA   CAO  NBK  CAS   -63.55  30.0  3
 YJA  Var_10    CAN   CAR  NBK  CAS  -175.54  30.0  3
 YJA  Var_11    OAC   CAN  CAR  NBK    56.12  30.0  3
 YJA  Var_12    HAA1  CAA  CAO  NBK    61.09  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
 YJA  plan-1  CAT  0.020
 YJA  plan-1  CBE  0.020
 YJA  plan-1  CAL  0.020
 YJA  plan-1  NAZ  0.020
 YJA  plan-1  NAW  0.020
 YJA  plan-1  CBG  0.020
 YJA  plan-1  NAY  0.020
 YJA  plan-1  HAL  0.020
 YJA  plan-1  HAW  0.020
 YJA  plan-2  CAK  0.020
 YJA  plan-2  CBC  0.020
 YJA  plan-2  FAD  0.020
 YJA  plan-2  CAG  0.020
 YJA  plan-2  CAE  0.020
 YJA  plan-2  CAH  0.020
 YJA  plan-2  CBD  0.020
 YJA  plan-2  NAX  0.020
 YJA  plan-2  HAK  0.020
 YJA  plan-2  HAG  0.020
 YJA  plan-2  HAE  0.020
 YJA  plan-2  HAH  0.020
 YJA  plan-3  NAY  0.020
 YJA  plan-3  C6   0.020
 YJA  plan-3  N1   0.020
 YJA  plan-3  C2   0.020
 YJA  plan-3  N3   0.020
 YJA  plan-3  C4   0.020
 YJA  plan-3  CAM  0.020
 YJA  plan-3  C5   0.020
 YJA  plan-3  CAJ  0.020
 YJA  plan-3  CAI  0.020
 YJA  plan-3  CBF  0.020
 YJA  plan-3  OBA  0.020
 YJA  plan-3  H2   0.020
 YJA  plan-3  HAM  0.020
 YJA  plan-3  HAJ  0.020
 YJA  plan-3  HAI  0.020
 YJA  plan-4  CBD  0.020
 YJA  plan-4  NAX  0.020
 YJA  plan-4  CBB  0.020
 YJA  plan-4  OAB  0.020
 YJA  plan-4  CAT  0.020
 YJA  plan-4  HAX  0.020

