# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 08:57:30 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC
#
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
 A0E  A0E  "methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate"  ligand  68  38  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A0E
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
 A0E  C4   C  CR6   0   0.537  93.2588  16.6599  214.6386
 A0E  C5   C  CR56  0  -0.225  93.8429  17.8936  214.2455
 A0E  C6   C  CR56  0   0.551  93.5469  18.3071  212.9423
 A0E  N1   N  N     0  -0.453  92.8184  17.6472  212.0403
 A0E  N3   N  N     0  -0.496  92.5586  15.9815  213.7234
 A0E  C2   C  CR16  0   0.058  92.3853  16.4955  212.5108
 A0E  CAA  C  CR6   0   0.341  89.0975  17.0900  217.1100
 A0E  CAB  C  CR16  0  -0.370  88.2177  18.1035  216.7650
 A0E  CAC  C  CR16  0  -0.428  88.6579  19.4127  216.5773
 A0E  CAD  C  CR6   0   0.532  89.9961  19.6675  216.7402
 A0E  CAE  C  CR16  0  -0.511  90.9100  18.6720  217.0375
 A0E  CAF  C  CR6   0   0.288  90.4858  17.3568  217.2176
 A0E  CAI  C  CH3   0  -0.434  87.3490  15.4925  217.2749
 A0E  CAK  C  C     0  -0.389  92.6476  16.6294  218.1247
 A0E  CAL  C  C     0  -0.314  93.7268  16.8822  217.0460
 A0E  CAN  C  C     0  -0.370  92.7558  14.8539  216.1871
 A0E  CAO  C  C     0  -0.278  91.3565  15.1012  216.7602
 A0E  CAV  C  CR15  0  -0.102  94.7145  18.9033  214.7347
 A0E  CAY  C  CR6   0   0.271  94.1982  20.2862  211.5861
 A0E  CAZ  C  CR6   0   0.095  93.0395  20.9144  211.1326
 A0E  CBA  C  CR16  0  -0.307  93.1421  21.6858  209.9749
 A0E  CBB  C  CR16  0  -0.232  94.3438  21.8400  209.3039
 A0E  CBC  C  CR16  0  -0.275  95.4877  21.2134  209.7818
 A0E  CBD  C  CR16  0  -0.253  95.4106  20.4303  210.9204
 A0E  CBE  C  CH2   0  -0.399  91.7064  20.8778  211.8532
 A0E  CBG  C  CH2   0  -0.283  92.2891  22.2144  213.8044
 A0E  CBH  C  CH2   0  -0.583  91.8317  23.3536  214.6970
 A0E  CBI  C  C     0   0.592  92.0714  24.7216  214.1146
 A0E  CBK  C  CH3   0  -0.423  91.7243  27.0262  214.4634
 A0E  NAJ  N  NR6   0  -0.490  91.3533  16.3264  217.5613
 A0E  NAM  N  NR6   0  -0.464  93.3785  16.1213  215.8608
 A0E  NAW  N  N     0  -0.248  94.9010  19.8336  213.8371
 A0E  NAX  N  NR5   0  -0.481  94.1785  19.4847  212.7539
 A0E  NBF  N  NH1   0  -0.579  91.4216  22.0552  212.6528
 A0E  OAH  O  O2    0  -0.466  88.7148  15.8262  217.3898
 A0E  OBJ  O  O2    0  -0.451  91.5452  25.6721  214.8763
 A0E  OBL  O  O     0  -0.450  92.6800  24.9479  213.0980
 A0E  H1   H  HCR6  0   0.252  91.8059  15.8848  211.8259
 A0E  H2   H  HCR6  0   0.284  87.1590  17.9045  216.6704
 A0E  H3   H  HCR6  0   0.272  87.9598  20.2007  216.3297
 A0E  H4   H  HCR6  0   0.282  91.9538  18.9420  217.1183
 A0E  H5   H  HCH3  0   0.258  87.2662  14.4393  217.5324
 A0E  H6   H  HCH3  0   0.225  86.7253  16.0716  217.9619
 A0E  H7   H  HCH3  0   0.226  86.9757  15.6355  216.2570
 A0E  H8   H  H     0   0.275  92.9463  15.7864  218.7520
 A0E  H9   H  H     0   0.281  92.5795  17.4918  218.7872
 A0E  H10  H  H     0   0.265  94.7103  16.5900  217.4248
 A0E  H11  H  H     0   0.257  93.7711  17.9401  216.8070
 A0E  H12  H  H     0   0.285  92.6961  14.2191  215.3082
 A0E  H13  H  H     0   0.269  93.3991  14.3482  216.9104
 A0E  H14  H  H     0   0.248  90.6601  15.2031  215.9303
 A0E  H15  H  H     0   0.235  91.0485  14.2321  217.3486
 A0E  H16  H  HCR5  0   0.277  95.2191  18.9775  215.6852
 A0E  H17  H  HCR6  0   0.260  92.2535  22.1782  209.5960
 A0E  H18  H  HCR6  0   0.260  94.3886  22.4456  208.4081
 A0E  H19  H  HCR6  0   0.263  96.4317  21.3238  209.2651
 A0E  H20  H  HCR6  0   0.267  96.2894  19.9242  211.2990
 A0E  H21  H  HCH2  0   0.257  90.9186  20.7805  211.1028
 A0E  H22  H  HCH2  0   0.248  91.6200  20.0026  212.4965
 A0E  H23  H  HCH2  0   0.237  92.2357  21.2935  214.3901
 A0E  H24  H  HCH2  0   0.206  93.3481  22.3510  213.5466
 A0E  H25  H  HCH2  0   0.284  92.3628  23.3052  215.6524
 A0E  H26  H  HCH2  0   0.271  90.7712  23.2453  214.9352
 A0E  H27  H  HCH3  0   0.250  91.2217  27.6353  215.2092
 A0E  H28  H  HCH3  0   0.237  92.7795  27.2980  214.4286
 A0E  H29  H  HCH3  0   0.237  91.2755  27.2091  213.4872
 A0E  H30  H  HNH1  0   0.347  91.4727  22.8789  212.0653
 A0E  FAG  F  F     0  -0.325  90.4546  20.9275  216.5942

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
 A0E  CBB  CBC  aromatic  1.389  0.020  1.389
 A0E  CBB  CBA  aromatic  1.385  0.020  1.385
 A0E  CBC  CBD  aromatic  1.384  0.020  1.384
 A0E  CBA  CAZ  aromatic  1.395  0.020  1.395
 A0E  CBD  CAY  aromatic  1.391  0.020  1.391
 A0E  CAZ  CAY  aromatic  1.394  0.020  1.394
 A0E  CAZ  CBE  single    1.516  0.020  1.516
 A0E  N1   C2   aromatic  1.317  0.020  1.317
 A0E  N1   C6   aromatic  1.334  0.020  1.334
 A0E  CAY  NAX  single    1.417  0.020  1.417
 A0E  C2   N3   aromatic  1.328  0.020  1.328
 A0E  OBL  CBI  double    1.206  0.020  1.206
 A0E  CBE  NBF  single    1.451  0.020  1.451
 A0E  NBF  CBG  single    1.451  0.020  1.451
 A0E  C6   NAX  aromatic  1.350  0.020  1.350
 A0E  C6   C5   aromatic  1.399  0.020  1.399
 A0E  NAX  NAW  aromatic  1.348  0.020  1.348
 A0E  CBI  OBJ  single    1.327  0.020  1.327
 A0E  CBI  CBH  single    1.506  0.020  1.506
 A0E  N3   C4   aromatic  1.337  0.020  1.337
 A0E  OBJ  CBK  single    1.427  0.020  1.427
 A0E  CBG  CBH  single    1.518  0.020  1.518
 A0E  C5   C4   aromatic  1.420  0.020  1.420
 A0E  C5   CAV  aromatic  1.421  0.020  1.421
 A0E  NAW  CAV  aromatic  1.306  0.020  1.306
 A0E  C4   NAM  single    1.341  0.020  1.341
 A0E  NAM  CAN  single    1.449  0.020  1.449
 A0E  NAM  CAL  single    1.451  0.020  1.451
 A0E  CAN  CAO  single    1.532  0.020  1.532
 A0E  CAO  NAJ  single    1.464  0.020  1.464
 A0E  CAL  CAK  single    1.547  0.020  1.547
 A0E  NAJ  CAK  single    1.444  0.020  1.444
 A0E  NAJ  CAF  single    1.390  0.020  1.390
 A0E  CAE  CAF  aromatic  1.394  0.020  1.394
 A0E  CAE  CAD  aromatic  1.384  0.020  1.384
 A0E  FAG  CAD  single    1.349  0.020  1.349
 A0E  CAF  CAA  aromatic  1.418  0.020  1.418
 A0E  CAD  CAC  aromatic  1.372  0.020  1.372
 A0E  CAA  OAH  single    1.350  0.020  1.350
 A0E  CAA  CAB  aromatic  1.386  0.020  1.386
 A0E  CAC  CAB  aromatic  1.394  0.020  1.394
 A0E  OAH  CAI  single    1.411  0.020  1.411
 A0E  C2   H1   single    0.930  0.020  1.080
 A0E  CAB  H2   single    0.930  0.020  1.080
 A0E  CAC  H3   single    0.930  0.020  1.080
 A0E  CAE  H4   single    0.930  0.020  1.080
 A0E  CAI  H5   single    0.970  0.020  1.090
 A0E  CAI  H6   single    0.970  0.020  1.090
 A0E  CAI  H7   single    0.970  0.020  1.090
 A0E  CAK  H8   single    0.970  0.020  1.090
 A0E  CAK  H9   single    0.970  0.020  1.090
 A0E  CAL  H10  single    0.970  0.020  1.090
 A0E  CAL  H11  single    0.970  0.020  1.090
 A0E  CAN  H12  single    0.970  0.020  1.090
 A0E  CAN  H13  single    0.970  0.020  1.090
 A0E  CAO  H14  single    0.970  0.020  1.090
 A0E  CAO  H15  single    0.970  0.020  1.090
 A0E  CAV  H16  single    0.930  0.020  1.080
 A0E  CBA  H17  single    0.930  0.020  1.080
 A0E  CBB  H18  single    0.930  0.020  1.080
 A0E  CBC  H19  single    0.930  0.020  1.080
 A0E  CBD  H20  single    0.930  0.020  1.080
 A0E  CBE  H21  single    0.970  0.020  1.090
 A0E  CBE  H22  single    0.970  0.020  1.090
 A0E  CBG  H23  single    0.970  0.020  1.090
 A0E  CBG  H24  single    0.970  0.020  1.090
 A0E  CBH  H25  single    0.970  0.020  1.090
 A0E  CBH  H26  single    0.970  0.020  1.090
 A0E  CBK  H27  single    0.970  0.020  1.090
 A0E  CBK  H28  single    0.970  0.020  1.090
 A0E  CBK  H29  single    0.970  0.020  1.090
 A0E  NBF  H30  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
 A0E  NAM  C4   N3   117.82  3.000
 A0E  NAM  C4   C5   124.36  3.000
 A0E  N3   C4   C5   117.81  3.000
 A0E  CAV  C5   C6   103.92  3.000
 A0E  CAV  C5   C4   140.73  3.000
 A0E  C6   C5   C4   115.31  3.000
 A0E  NAX  C6   N1   126.36  3.000
 A0E  NAX  C6   C5   106.80  3.000
 A0E  N1   C6   C5   126.81  3.000
 A0E  C2   N1   C6   111.75  3.000
 A0E  C2   N3   C4   119.78  3.000
 A0E  H1   C2   N3   115.34  3.000
 A0E  H1   C2   N1   116.24  3.000
 A0E  N3   C2   N1   128.42  3.000
 A0E  OAH  CAA  CAF  115.98  3.000
 A0E  OAH  CAA  CAB  123.81  3.000
 A0E  CAF  CAA  CAB  120.20  3.000
 A0E  H2   CAB  CAC  118.05  3.000
 A0E  H2   CAB  CAA  120.58  3.000
 A0E  CAC  CAB  CAA  121.33  3.000
 A0E  H3   CAC  CAD  121.43  3.000
 A0E  H3   CAC  CAB  120.75  3.000
 A0E  CAD  CAC  CAB  117.81  3.000
 A0E  FAG  CAD  CAE  118.08  3.000
 A0E  FAG  CAD  CAC  119.49  3.000
 A0E  CAE  CAD  CAC  122.42  3.000
 A0E  H4   CAE  CAF  121.33  3.000
 A0E  H4   CAE  CAD  118.30  3.000
 A0E  CAF  CAE  CAD  120.37  3.000
 A0E  NAJ  CAF  CAE  122.79  3.000
 A0E  CAE  CAF  CAA  117.76  3.000
 A0E  NAJ  CAF  CAA  119.37  3.000
 A0E  H7   CAI  H6   108.71  3.000
 A0E  H7   CAI  H5   108.73  3.000
 A0E  H6   CAI  H5   108.70  3.000
 A0E  H7   CAI  OAH  112.05  3.000
 A0E  H6   CAI  OAH  112.06  3.000
 A0E  H5   CAI  OAH  106.47  3.000
 A0E  H9   CAK  H8   106.18  3.000
 A0E  H9   CAK  NAJ  110.33  3.000
 A0E  H8   CAK  NAJ  107.90  3.000
 A0E  H9   CAK  CAL  109.77  3.000
 A0E  H8   CAK  CAL  109.62  3.000
 A0E  NAJ  CAK  CAL  112.81  3.000
 A0E  H11  CAL  H10  107.45  3.000
 A0E  H11  CAL  NAM  109.94  3.000
 A0E  H10  CAL  NAM  111.02  3.000
 A0E  H11  CAL  CAK  109.96  3.000
 A0E  H10  CAL  CAK  110.02  3.000
 A0E  NAM  CAL  CAK  108.45  3.000
 A0E  H13  CAN  H12  107.32  3.000
 A0E  H13  CAN  NAM  107.51  3.000
 A0E  H12  CAN  NAM  110.65  3.000
 A0E  H13  CAN  CAO  111.41  3.000
 A0E  H12  CAN  CAO  110.30  3.000
 A0E  NAM  CAN  CAO  109.60  3.000
 A0E  H15  CAO  H14  107.73  3.000
 A0E  H15  CAO  NAJ  111.72  3.000
 A0E  H14  CAO  NAJ  109.73  3.000
 A0E  H15  CAO  CAN  109.27  3.000
 A0E  H14  CAO  CAN  108.32  3.000
 A0E  NAJ  CAO  CAN  109.99  3.000
 A0E  H16  CAV  NAW  119.32  3.000
 A0E  H16  CAV  C5   129.74  3.000
 A0E  NAW  CAV  C5   110.93  3.000
 A0E  NAX  CAY  CBD  117.74  3.000
 A0E  NAX  CAY  CAZ  120.77  3.000
 A0E  CBD  CAY  CAZ  121.49  3.000
 A0E  CBE  CAZ  CBA  118.20  3.000
 A0E  CBE  CAZ  CAY  124.44  3.000
 A0E  CBA  CAZ  CAY  117.26  3.000
 A0E  H17  CBA  CBB  119.42  3.000
 A0E  H17  CBA  CAZ  118.74  3.000
 A0E  CBB  CBA  CAZ  121.83  3.000
 A0E  H18  CBB  CBC  120.20  3.000
 A0E  H18  CBB  CBA  119.95  3.000
 A0E  CBC  CBB  CBA  119.85  3.000
 A0E  H19  CBC  CBD  119.95  3.000
 A0E  H19  CBC  CBB  120.55  3.000
 A0E  CBD  CBC  CBB  119.49  3.000
 A0E  H20  CBD  CBC  120.46  3.000
 A0E  H20  CBD  CAY  119.47  3.000
 A0E  CBC  CBD  CAY  120.07  3.000
 A0E  H22  CBE  H21  106.07  3.000
 A0E  H22  CBE  NBF  108.10  3.000
 A0E  H21  CBE  NBF  108.01  3.000
 A0E  H22  CBE  CAZ  111.70  3.000
 A0E  H21  CBE  CAZ  108.05  3.000
 A0E  NBF  CBE  CAZ  114.51  3.000
 A0E  H24  CBG  H23  106.12  3.000
 A0E  H24  CBG  NBF  113.83  3.000
 A0E  H23  CBG  NBF  107.68  3.000
 A0E  H24  CBG  CBH  109.59  3.000
 A0E  H23  CBG  CBH  107.61  3.000
 A0E  NBF  CBG  CBH  111.65  3.000
 A0E  H26  CBH  H25  106.05  3.000
 A0E  H26  CBH  CBI  109.20  3.000
 A0E  H25  CBH  CBI  107.49  3.000
 A0E  H26  CBH  CBG  110.27  3.000
 A0E  H25  CBH  CBG  109.51  3.000
 A0E  CBI  CBH  CBG  113.98  3.000
 A0E  OBL  CBI  OBJ  123.33  3.000
 A0E  OBJ  CBI  CBH  111.44  3.000
 A0E  OBL  CBI  CBH  125.21  3.000
 A0E  H29  CBK  H28  109.15  3.000
 A0E  H29  CBK  H27  109.30  3.000
 A0E  H28  CBK  H27  109.27  3.000
 A0E  H29  CBK  OBJ  111.51  3.000
 A0E  H28  CBK  OBJ  111.55  3.000
 A0E  H27  CBK  OBJ  105.99  3.000
 A0E  CAO  NAJ  CAK  112.79  3.000
 A0E  CAK  NAJ  CAF  120.02  3.000
 A0E  CAO  NAJ  CAF  119.11  3.000
 A0E  CAN  NAM  CAL  112.20  3.000
 A0E  CAL  NAM  C4   123.73  3.000
 A0E  CAN  NAM  C4   121.20  3.000
 A0E  NAX  NAW  CAV  106.94  3.000
 A0E  NAW  NAX  CAY  120.57  3.000
 A0E  NAW  NAX  C6   111.38  3.000
 A0E  CAY  NAX  C6   127.98  3.000
 A0E  H30  NBF  CBG  109.93  3.000
 A0E  H30  NBF  CBE  109.28  3.000
 A0E  CBG  NBF  CBE  114.14  3.000
 A0E  CAI  OAH  CAA  118.63  3.000
 A0E  CBK  OBJ  CBI  117.64  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
 A0E  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 A0E  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 A0E  CONST_03  NAX  C6   C5   C4    180.00   0.0  0
 A0E  CONST_04  NAW  CAV  C5   C4    180.00   0.0  0
 A0E  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 A0E  CONST_06  CAY  NAX  C6   C5    180.00   0.0  0
 A0E  CONST_07  NAW  NAX  C6   C5      0.00   0.0  0
 A0E  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 A0E  CONST_09  NAX  NAW  CAV  C5      0.00   0.0  0
 A0E  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 A0E  CONST_13  CAV  NAW  NAX  C6      0.00   0.0  0
 A0E  CONST_14  N3   C4   C5   C6      0.00   0.0  0
 A0E  CONST_15  NAW  CAV  C5   C6      0.00   0.0  0
 A0E  CONST_16  CAY  NAX  C6   N1      0.00   0.0  0
 A0E  CONST_17  NAW  NAX  C6   N1    180.00   0.0  0
 A0E  CONST_18  CAV  C5   C6   N1    180.00   0.0  0
 A0E  CONST_19  CAV  C5   C4   N3    180.00   0.0  0
 A0E  CONST_20  NAX  C6   N1   C2    180.00   0.0  0
 A0E  CONST_21  CAD  CAE  CAF  CAA     0.00   0.0  0
 A0E  CONST_22  CAD  CAC  CAB  CAA     0.00   0.0  0
 A0E  CONST_23  CAE  CAF  CAA  CAB     0.00   0.0  0
 A0E  CONST_24  CAE  CAD  CAC  CAB     0.00   0.0  0
 A0E  CONST_25  CAF  CAE  CAD  CAC     0.00   0.0  0
 A0E  CONST_26  CAF  CAA  CAB  CAC     0.00   0.0  0
 A0E  CONST_27  NAX  C6   C5   CAV     0.00   0.0  0
 A0E  CONST_28  CAY  NAX  NAW  CAV   180.00   0.0  0
 A0E  CONST_29  CBB  CBC  CBD  CAY     0.00   0.0  0
 A0E  CONST_30  CBB  CBA  CAZ  CAY     0.00   0.0  0
 A0E  CONST_31  CBC  CBB  CBA  CAZ     0.00   0.0  0
 A0E  CONST_32  CBC  CBD  CAY  CAZ     0.00   0.0  0
 A0E  CONST_34  CBD  CBC  CBB  CBA     0.00   0.0  0
 A0E  CONST_35  CBD  CAY  CAZ  CBA     0.00   0.0  0
 A0E  CONST_36  NAX  CAY  CAZ  CBA   180.00   0.0  0
 A0E  CONST_37  NAX  CAY  CBD  CBC   180.00   0.0  0
 A0E  CONST_39  NAM  C4   C5   C6    180.00   0.0  0
 A0E  CONST_40  NAM  C4   N3   C2    180.00   0.0  0
 A0E  CONST_41  NAJ  CAF  CAA  CAB   180.00   0.0  0
 A0E  CONST_42  NAJ  CAF  CAE  CAD   180.00   0.0  0
 A0E  CONST_43  NAM  C4   C5   CAV     0.00   0.0  0
 A0E  CONST_44  FAG  CAD  CAC  CAB   180.00   0.0  0
 A0E  CONST_45  OAH  CAA  CAB  CAC   180.00   0.0  0
 A0E  CONST_46  OAH  CAA  CAF  CAE   180.00   0.0  0
 A0E  CONST_47  FAG  CAD  CAE  CAF   180.00   0.0  0
 A0E  CONST_48  CBE  CAZ  CBA  CBB   180.00   0.0  0
 A0E  CONST_49  CBE  CAZ  CAY  CBD   180.00   0.0  0
 A0E  CONST_50  NAX  CAY  CAZ  CBE     0.00   0.0  0
 A0E  CONST_51  OAH  CAA  CAF  NAJ     0.00   0.0  0
 A0E  CONST_52  H1   C2   N3   C4    180.00   0.0  0
 A0E  CONST_53  H16  CAV  C5   C4      0.00   0.0  0
 A0E  CONST_54  H1   C2   N1   C6    180.00   0.0  0
 A0E  CONST_55  H16  CAV  C5   C6    180.00   0.0  0
 A0E  CONST_56  H4   CAE  CAF  CAA   180.00   0.0  0
 A0E  CONST_57  H3   CAC  CAB  CAA   180.00   0.0  0
 A0E  CONST_58  H4   CAE  CAD  CAC   180.00   0.0  0
 A0E  CONST_59  H2   CAB  CAC  CAD   180.00   0.0  0
 A0E  CONST_60  H3   CAC  CAD  CAE   180.00   0.0  0
 A0E  CONST_61  H2   CAB  CAA  CAF   180.00   0.0  0
 A0E  CONST_62  H19  CBC  CBD  CAY   180.00   0.0  0
 A0E  CONST_63  H17  CBA  CAZ  CAY   180.00   0.0  0
 A0E  CONST_64  H18  CBB  CBA  CAZ   180.00   0.0  0
 A0E  CONST_65  H20  CBD  CAY  CAZ   180.00   0.0  0
 A0E  CONST_66  H19  CBC  CBB  CBA   180.00   0.0  0
 A0E  CONST_67  H20  CBD  CBC  CBB   180.00   0.0  0
 A0E  CONST_68  H17  CBA  CBB  CBC   180.00   0.0  0
 A0E  CONST_69  H18  CBB  CBC  CBD   180.00   0.0  0
 A0E  CONST_70  H4   CAE  CAF  NAJ     0.00   0.0  0
 A0E  CONST_71  H20  CBD  CAY  NAX     0.00   0.0  0
 A0E  CONST_72  H16  CAV  NAW  NAX   180.00   0.0  0
 A0E  Var_01    CAO  CAN  NAM  C4    -91.47  30.0  1
 A0E  Var_02    CAK  CAL  NAM  C4    125.96  30.0  1
 A0E  Var_03    CAN  NAM  C4   C5   -179.81  30.0  2
 A0E  Var_04    CAL  NAM  C4   C5     20.86  30.0  2
 A0E  Var_05    CAN  NAM  C4   N3     -0.79  30.0  2
 A0E  Var_06    CAL  NAM  C4   N3   -160.12  30.0  2
 A0E  Var_07    CAO  NAJ  CAF  CAA    55.12  30.0  3
 A0E  Var_08    CAK  NAJ  CAF  CAA  -158.40  30.0  3
 A0E  Var_09    CAO  NAJ  CAF  CAE  -128.28  30.0  3
 A0E  Var_10    CAK  NAJ  CAF  CAE    18.20  30.0  3
 A0E  Var_11    CAN  CAO  NAJ  CAF   121.65  30.0  1
 A0E  Var_12    CAL  CAK  NAJ  CAF   -86.26  30.0  1
 A0E  Var_13    CAN  NAM  CAL  CAK   -35.01  30.0  1
 A0E  Var_14    CAN  CAO  NAJ  CAK   -27.11  30.0  1
 A0E  Var_15    CAO  CAN  NAM  CAL    70.04  30.0  1
 A0E  Var_16    CAO  NAJ  CAK  CAL    62.18  30.0  1
 A0E  Var_17    NAM  CAN  CAO  NAJ   -35.32  30.0  1
 A0E  Var_18    NAM  CAL  CAK  NAJ   -28.73  30.0  1
 A0E  Var_19    H12  CAN  NAM  C4     30.38  30.0  1
 A0E  Var_20    H13  CAN  NAM  C4    147.28  30.0  1
 A0E  Var_21    H10  CAL  NAM  C4   -113.06  30.0  1
 A0E  Var_22    H11  CAL  NAM  C4      5.71  30.0  1
 A0E  Var_23    H14  CAO  NAJ  CAF     2.59  30.0  1
 A0E  Var_24    H15  CAO  NAJ  CAF  -116.83  30.0  1
 A0E  Var_25    H8   CAK  NAJ  CAF   152.51  30.0  1
 A0E  Var_26    H9   CAK  NAJ  CAF    36.92  30.0  1
 A0E  Var_27    H14  CAO  NAJ  CAK  -146.17  30.0  1
 A0E  Var_28    H15  CAO  NAJ  CAK    94.42  30.0  1
 A0E  Var_29    H12  CAN  NAM  CAL  -168.11  30.0  1
 A0E  Var_30    H13  CAN  NAM  CAL   -51.20  30.0  1
 A0E  Var_31    H10  CAL  NAM  CAN    85.97  30.0  1
 A0E  Var_32    H11  CAL  NAM  CAN  -155.26  30.0  1
 A0E  Var_33    H8   CAK  NAJ  CAO   -59.05  30.0  1
 A0E  Var_34    H9   CAK  NAJ  CAO  -174.64  30.0  1
 A0E  Var_35    H12  CAN  CAO  NAJ  -157.38  30.0  1
 A0E  Var_36    H13  CAN  CAO  NAJ    83.54  30.0  1
 A0E  Var_37    H10  CAL  CAK  NAJ  -150.33  30.0  1
 A0E  Var_38    H11  CAL  CAK  NAJ    91.51  30.0  1
 A0E  Var_39    H14  CAO  CAN  NAM    84.60  30.0  1
 A0E  Var_40    H15  CAO  CAN  NAM  -158.29  30.0  1
 A0E  Var_41    H8   CAK  CAL  NAM    91.52  30.0  1
 A0E  Var_42    H9   CAK  CAL  NAM  -152.21  30.0  1
 A0E  Var_43    CAI  OAH  CAA  CAB     2.70  30.0  2
 A0E  Var_44    CAI  OAH  CAA  CAF  -178.77  30.0  2
 A0E  Var_45    NBF  CBE  CAZ  CAY    98.81  30.0  2
 A0E  Var_46    NBF  CBE  CAZ  CBA   -77.54  30.0  2
 A0E  Var_47    H21  CBE  CAZ  CAY  -140.80  30.0  2
 A0E  Var_48    H22  CBE  CAZ  CAY   -24.49  30.0  2
 A0E  Var_49    H21  CBE  CAZ  CBA    42.85  30.0  2
 A0E  Var_50    H22  CBE  CAZ  CBA   159.16  30.0  2
 A0E  Var_51    CBG  NBF  CBE  CAZ   -67.26  30.0  3
 A0E  Var_52    H5   CAI  OAH  CAA   179.42  30.0  3
 A0E  Var_53    H6   CAI  OAH  CAA   -61.85  30.0  3
 A0E  Var_54    H7   CAI  OAH  CAA    60.67  30.0  3
 A0E  Var_55    H30  NBF  CBE  CAZ    56.28  30.0  3
 A0E  Var_56    CBH  CBG  NBF  CBE  -172.57  30.0  3
 A0E  Var_57    OBL  CBI  CBH  CBG    -6.84  30.0  2
 A0E  Var_58    OBJ  CBI  CBH  CBG   174.28  30.0  2
 A0E  Var_59    CBK  OBJ  CBI  CBH   178.48  30.0  3
 A0E  Var_60    NBF  CBG  CBH  CBI   -72.02  30.0  3
 A0E  Var_61    OBL  CBI  OBJ  CBK    -0.42  30.0  2
 A0E  Var_62    H23  CBG  NBF  CBE   -54.65  30.0  3
 A0E  Var_63    H24  CBG  NBF  CBE    62.70  30.0  3
 A0E  Var_64    H21  CBE  NBF  CBG   172.32  30.0  1
 A0E  Var_65    H22  CBE  NBF  CBG    57.95  30.0  1
 A0E  Var_66    H30  NBF  CBG  CBH    64.24  30.0  2
 A0E  Var_67    H27  CBK  OBJ  CBI   179.74  30.0  3
 A0E  Var_68    H28  CBK  OBJ  CBI   -61.44  30.0  3
 A0E  Var_69    H29  CBK  OBJ  CBI    60.90  30.0  3
 A0E  Var_70    H23  CBG  CBH  CBI   170.01  30.0  3
 A0E  Var_71    H24  CBG  CBH  CBI    55.03  30.0  3
 A0E  Var_72    H25  CBH  CBG  NBF   167.53  30.0  3
 A0E  Var_73    H26  CBH  CBG  NBF    51.21  30.0  3
 A0E  Var_74    H25  CBH  CBI  OBJ   -64.16  30.0  3
 A0E  Var_75    H26  CBH  CBI  OBJ    50.47  30.0  3
 A0E  Var_76    H25  CBH  CBI  OBL   114.72  30.0  3
 A0E  Var_77    H26  CBH  CBI  OBL  -130.65  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
 A0E  plan-1  CAA  0.020
 A0E  plan-1  CAB  0.020
 A0E  plan-1  CAC  0.020
 A0E  plan-1  CAD  0.020
 A0E  plan-1  CAE  0.020
 A0E  plan-1  CAF  0.020
 A0E  plan-1  NAJ  0.020
 A0E  plan-1  OAH  0.020
 A0E  plan-1  H2   0.020
 A0E  plan-1  H3   0.020
 A0E  plan-1  H4   0.020
 A0E  plan-1  FAG  0.020
 A0E  plan-2  CAY  0.020
 A0E  plan-2  CAZ  0.020
 A0E  plan-2  CBA  0.020
 A0E  plan-2  CBB  0.020
 A0E  plan-2  CBC  0.020
 A0E  plan-2  CBD  0.020
 A0E  plan-2  CBE  0.020
 A0E  plan-2  NAX  0.020
 A0E  plan-2  H17  0.020
 A0E  plan-2  H18  0.020
 A0E  plan-2  H19  0.020
 A0E  plan-2  H20  0.020
 A0E  plan-3  CBH  0.020
 A0E  plan-3  CBI  0.020
 A0E  plan-3  OBJ  0.020
 A0E  plan-3  OBL  0.020
 A0E  plan-4  C4   0.020
 A0E  plan-4  C5   0.020
 A0E  plan-4  C6   0.020
 A0E  plan-4  N1   0.020
 A0E  plan-4  N3   0.020
 A0E  plan-4  C2   0.020
 A0E  plan-4  CAV  0.020
 A0E  plan-4  CAY  0.020
 A0E  plan-4  NAM  0.020
 A0E  plan-4  NAW  0.020
 A0E  plan-4  NAX  0.020
 A0E  plan-4  H1   0.020
 A0E  plan-4  H16  0.020

