# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:22:41 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(cc(F)c1Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)N5CCC(CC5)N6CCOCC6
#
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
 90F  90F  "~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide"
  ligand  81  45  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_90F
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
 90F  CL1  CL  CL    0  -0.086  202.8996   1.7452  138.8369
 90F  CAV  C   CR6   0  -0.189  201.5086   2.3651  139.6475
 90F  CAW  C   CR16  0  -0.021  200.8318   3.4081  139.0273
 90F  NAX  N   N     0  -0.392  199.7226   3.9329  139.5171
 90F  CAY  C   CR16  0  -0.019  199.2249   3.4219  140.6298
 90F  CAZ  C   CR6   0  -0.175  199.8470   2.3852  141.3075
 90F  CL2  CL  CL    0  -0.078  199.0730   1.7632  142.7203
 90F  CAT  C   CR6   0   0.301  201.0504   1.8450  140.8553
 90F  CAS  C   CH1   0  -0.024  201.7355   0.7444  141.6448
 90F  CAU  C   CH3   0  -0.662  201.2600  -0.6163  141.1601
 90F  OAJ  O   O2    0  -0.483  203.1364   0.7564  141.5429
 90F  CAA  C   CR6   0   0.375  203.8572   1.8228  141.9730
 90F  CAF  C   CR16  0  -0.411  203.3385   2.9667  142.5385
 90F  CAE  C   CR56  0  -0.091  204.2392   3.9940  142.8761
 90F  CAB  C   CR16  0  -0.349  205.2520   1.6767  141.7744
 90F  CAC  C   CR16  0  -0.285  206.1424   2.6576  142.1230
 90F  CAD  C   CR56  0   0.400  205.6178   3.8346  142.6719
 90F  NAG  N   NR15  0  -0.563  206.2055   4.9830  143.0657
 90F  NAH  N   N     0  -0.289  205.3073   5.8808  143.5087
 90F  CAI  C   CR5   0   0.374  204.1275   5.3206  143.3947
 90F  NAK  N   NH1   0  -0.742  202.9814   6.0275  143.6865
 90F  CAL  C   CR6   0  -0.046  201.8158   5.4079  144.1730
 90F  CAQ  C   CR6   0   0.419  201.7732   4.6821  145.3763
 90F  CAP  C   CR16  0  -0.443  200.5911   4.1202  145.8287
 90F  NAR  N   NH1   0  -0.737  202.9553   4.5933  146.1187
 90F  CBC  C   C     0   0.513  203.4155   3.5025  146.7937
 90F  OBE  O   O     0  -0.460  202.7840   2.4700  146.9151
 90F  CBD  C   CH2   0  -0.563  204.8160   3.6589  147.3414
 90F  CBS  C   CH3   0  -0.670  205.8258   2.9494  146.4396
 90F  CAM  C   CR6   0   0.564  200.6209   5.5220  143.4802
 90F  FBG  F   F     0  -0.308  200.6270   6.1775  142.3113
 90F  CAN  C   CR16  0  -0.582  199.4290   4.9788  143.9057
 90F  CAO  C   CR6   0   0.446  199.3938   4.2593  145.1078
 90F  NBF  N   NT    0  -0.522  198.2195   3.7435  145.6114
 90F  CBL  C   CH2   0  -0.302  196.9517   4.0442  144.9821
 90F  CBK  C   CH2   0  -0.449  195.8172   3.9928  145.9966
 90F  CBH  C   CH2   0  -0.304  198.2063   2.4630  146.2968
 90F  CBI  C   CH2   0  -0.469  197.1201   2.4006  147.3577
 90F  CBJ  C   CH1   0  -0.022  195.7472   2.6609  146.7432
 90F  NBM  N   NT    0  -0.436  194.6769   2.6852  147.7380
 90F  CBN  C   CH2   0  -0.312  194.7255   1.5824  148.6846
 90F  CBO  C   CH2   0  -0.181  193.5994   1.6984  149.6948
 90F  OBP  O   O2    0  -0.478  192.3323   1.7319  149.0823
 90F  CBQ  C   CH2   0  -0.184  192.2673   2.7933  148.1594
 90F  CBR  C   CH2   0  -0.312  193.3621   2.7050  147.1144
 90F  H1   H   HCR6  0   0.293  201.2116   3.8213  138.1000
 90F  H2   H   HCR6  0   0.295  198.2989   3.8415  141.0054
 90F  H3   H   HCH1  0   0.258  201.4542   0.8659  142.6969
 90F  H4   H   HCH3  0   0.256  201.7200  -1.4094  141.7487
 90F  H5   H   HCH3  0   0.245  200.1800  -0.6974  141.2709
 90F  H6   H   HCH3  0   0.243  201.5084  -0.7670  140.1100
 90F  H7   H   HCR6  0   0.281  202.2816   3.0980  142.7234
 90F  H8   H   HCR6  0   0.268  205.6126   0.7564  141.3322
 90F  H9   H   HCR6  0   0.271  207.2048   2.5269  141.9663
 90F  H10  H   HNR5  0   0.408  207.1812   5.2246  143.0378
 90F  H11  H   HNH1  0   0.388  203.1373   6.9863  143.9641
 90F  H12  H   HCR6  0   0.274  200.5861   3.6275  146.7871
 90F  H13  H   HNH1  0   0.415  203.6010   5.3614  146.0145
 90F  H14  H   HCH2  0   0.252  205.0861   4.7113  147.4453
 90F  H15  H   HCH2  0   0.263  204.8376   3.2200  148.3397
 90F  H16  H   HCH3  0   0.244  206.8293   3.0393  146.8531
 90F  H17  H   HCH3  0   0.234  205.5955   1.8887  146.3450
 90F  H18  H   HCH3  0   0.243  205.8360   3.3836  145.4403
 90F  H19  H   HCR6  0   0.286  198.5570   5.0935  143.2787
 90F  H20  H   HCH2  0   0.215  196.7461   3.3531  144.1518
 90F  H21  H   HCH2  0   0.255  196.9787   5.0491  144.5636
 90F  H22  H   HCH2  0   0.225  195.9530   4.7945  146.7281
 90F  H23  H   HCH2  0   0.245  194.8925   4.2009  145.4569
 90F  H24  H   HCH2  0   0.219  198.0392   1.6544  145.5698
 90F  H25  H   HCH2  0   0.263  199.1688   2.2670  146.7606
 90F  H26  H   HCH2  0   0.230  197.3229   3.1378  148.1405
 90F  H27  H   HCH2  0   0.249  197.1722   1.4112  147.8142
 90F  H28  H   HCH1  0   0.187  195.5630   1.8563  146.0051
 90F  H30  H   HCH2  0   0.194  194.6715   0.6020  148.1797
 90F  H31  H   HCH2  0   0.247  195.6598   1.6045  149.2460
 90F  H32  H   HCH2  0   0.196  193.7548   2.6019  150.3027
 90F  H33  H   HCH2  0   0.233  193.6180   0.8375  150.3652
 90F  H34  H   HCH2  0   0.197  192.3415   3.7594  148.6796
 90F  H35  H   HCH2  0   0.233  191.2906   2.7489  147.6748
 90F  H36  H   HCH2  0   0.195  193.2036   1.8110  146.4858
 90F  H37  H   HCH2  0   0.243  193.2622   3.5730  146.4617

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
 90F  CL1  CAV  single    1.725  0.020  1.725
 90F  CAW  CAV  aromatic  1.389  0.020  1.389
 90F  CAW  NAX  aromatic  1.321  0.020  1.321
 90F  CAV  CAT  aromatic  1.392  0.020  1.392
 90F  NAX  CAY  aromatic  1.322  0.020  1.322
 90F  CAU  CAS  single    1.521  0.020  1.521
 90F  CAT  CAS  single    1.518  0.020  1.518
 90F  CAT  CAZ  aromatic  1.394  0.020  1.394
 90F  OAJ  CAS  single    1.405  0.020  1.405
 90F  OAJ  CAA  single    1.357  0.020  1.357
 90F  CAY  CAZ  aromatic  1.386  0.020  1.386
 90F  CAB  CAA  aromatic  1.416  0.020  1.416
 90F  CAB  CAC  aromatic  1.370  0.020  1.370
 90F  CAZ  CL2  single    1.727  0.020  1.727
 90F  CAA  CAF  aromatic  1.377  0.020  1.377
 90F  CAC  CAD  aromatic  1.401  0.020  1.401
 90F  CAF  CAE  aromatic  1.407  0.020  1.407
 90F  FBG  CAM  single    1.340  0.020  1.340
 90F  CAD  CAE  aromatic  1.403  0.020  1.403
 90F  CAD  NAG  aromatic  1.349  0.020  1.349
 90F  CAE  CAI  aromatic  1.429  0.020  1.429
 90F  NAG  NAH  aromatic  1.345  0.020  1.345
 90F  CAI  NAH  aromatic  1.311  0.020  1.311
 90F  CAI  NAK  single    1.378  0.020  1.378
 90F  CAM  CAN  aromatic  1.377  0.020  1.377
 90F  CAM  CAL  aromatic  1.386  0.020  1.386
 90F  NAK  CAL  single    1.407  0.020  1.407
 90F  CAN  CAO  aromatic  1.401  0.020  1.401
 90F  CAL  CAQ  aromatic  1.406  0.020  1.406
 90F  CBL  CBK  single    1.523  0.020  1.523
 90F  CBL  NBF  single    1.447  0.020  1.447
 90F  CAO  NBF  single    1.378  0.020  1.378
 90F  CAO  CAP  aromatic  1.405  0.020  1.405
 90F  CAQ  CAP  aromatic  1.385  0.020  1.385
 90F  CAQ  NAR  single    1.399  0.020  1.399
 90F  CBK  CBJ  single    1.529  0.020  1.529
 90F  NBF  CBH  single    1.452  0.020  1.452
 90F  NAR  CBC  single    1.363  0.020  1.363
 90F  CBR  CBQ  single    1.516  0.020  1.516
 90F  CBR  NBM  single    1.455  0.020  1.455
 90F  CBJ  NBM  single    1.461  0.020  1.461
 90F  CBJ  CBI  single    1.527  0.020  1.527
 90F  CBH  CBI  single    1.520  0.020  1.520
 90F  CBQ  OBP  single    1.408  0.020  1.408
 90F  CBC  CBD  single    1.512  0.020  1.512
 90F  CBC  OBE  double    1.216  0.020  1.216
 90F  NBM  CBN  single    1.454  0.020  1.454
 90F  CBS  CBD  single    1.529  0.020  1.529
 90F  OBP  CBO  single    1.408  0.020  1.408
 90F  CBN  CBO  single    1.517  0.020  1.517
 90F  CAW  H1   single    0.930  0.020  1.080
 90F  CAY  H2   single    0.930  0.020  1.080
 90F  CAS  H3   single    0.970  0.020  1.090
 90F  CAU  H4   single    0.970  0.020  1.090
 90F  CAU  H5   single    0.970  0.020  1.090
 90F  CAU  H6   single    0.970  0.020  1.090
 90F  CAF  H7   single    0.930  0.020  1.080
 90F  CAB  H8   single    0.930  0.020  1.080
 90F  CAC  H9   single    0.930  0.020  1.080
 90F  NAG  H10  single    0.860  0.020  1.020
 90F  NAK  H11  single    0.890  0.020  1.040
 90F  CAP  H12  single    0.930  0.020  1.080
 90F  NAR  H13  single    0.860  0.020  1.020
 90F  CBD  H14  single    0.970  0.020  1.090
 90F  CBD  H15  single    0.970  0.020  1.090
 90F  CBS  H16  single    0.970  0.020  1.090
 90F  CBS  H17  single    0.970  0.020  1.090
 90F  CBS  H18  single    0.970  0.020  1.090
 90F  CAN  H19  single    0.930  0.020  1.080
 90F  CBL  H20  single    0.970  0.020  1.090
 90F  CBL  H21  single    0.970  0.020  1.090
 90F  CBK  H22  single    0.970  0.020  1.090
 90F  CBK  H23  single    0.970  0.020  1.090
 90F  CBH  H24  single    0.970  0.020  1.090
 90F  CBH  H25  single    0.970  0.020  1.090
 90F  CBI  H26  single    0.970  0.020  1.090
 90F  CBI  H27  single    0.970  0.020  1.090
 90F  CBJ  H28  single    0.970  0.020  1.090
 90F  CBN  H30  single    0.970  0.020  1.090
 90F  CBN  H31  single    0.970  0.020  1.090
 90F  CBO  H32  single    0.970  0.020  1.090
 90F  CBO  H33  single    0.970  0.020  1.090
 90F  CBQ  H34  single    0.970  0.020  1.090
 90F  CBQ  H35  single    0.970  0.020  1.090
 90F  CBR  H36  single    0.970  0.020  1.090
 90F  CBR  H37  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
 90F  CAT  CAV  CAW  120.48  3.000
 90F  CAT  CAV  CL1  122.59  3.000
 90F  CAW  CAV  CL1  116.92  3.000
 90F  H1   CAW  NAX  117.37  3.000
 90F  H1   CAW  CAV  119.83  3.000
 90F  NAX  CAW  CAV  122.80  3.000
 90F  CAY  NAX  CAW  118.33  3.000
 90F  H2   CAY  CAZ  120.24  3.000
 90F  H2   CAY  NAX  117.63  3.000
 90F  CAZ  CAY  NAX  122.13  3.000
 90F  CAT  CAZ  CL2  120.84  3.000
 90F  CL2  CAZ  CAY  117.92  3.000
 90F  CAT  CAZ  CAY  121.23  3.000
 90F  CAS  CAT  CAZ  120.11  3.000
 90F  CAZ  CAT  CAV  114.87  3.000
 90F  CAS  CAT  CAV  124.99  3.000
 90F  H3   CAS  OAJ  108.95  3.000
 90F  H3   CAS  CAU  108.96  3.000
 90F  OAJ  CAS  CAU  107.24  3.000
 90F  H3   CAS  CAT  107.65  3.000
 90F  OAJ  CAS  CAT  113.96  3.000
 90F  CAU  CAS  CAT  109.99  3.000
 90F  H6   CAU  H5   108.30  3.000
 90F  H6   CAU  H4   108.89  3.000
 90F  H5   CAU  H4   108.04  3.000
 90F  H6   CAU  CAS  111.08  3.000
 90F  H5   CAU  CAS  110.15  3.000
 90F  H4   CAU  CAS  110.31  3.000
 90F  CAA  OAJ  CAS  120.89  3.000
 90F  CAB  CAA  CAF  120.93  3.000
 90F  CAF  CAA  OAJ  125.64  3.000
 90F  CAB  CAA  OAJ  113.43  3.000
 90F  H7   CAF  CAE  119.74  3.000
 90F  H7   CAF  CAA  122.63  3.000
 90F  CAE  CAF  CAA  117.62  3.000
 90F  CAI  CAE  CAD  103.61  3.000
 90F  CAI  CAE  CAF  135.62  3.000
 90F  CAD  CAE  CAF  120.74  3.000
 90F  H8   CAB  CAC  119.75  3.000
 90F  H8   CAB  CAA  118.21  3.000
 90F  CAC  CAB  CAA  122.04  3.000
 90F  H9   CAC  CAD  121.74  3.000
 90F  H9   CAC  CAB  120.99  3.000
 90F  CAD  CAC  CAB  117.26  3.000
 90F  NAG  CAD  CAC  131.82  3.000
 90F  NAG  CAD  CAE  106.79  3.000
 90F  CAC  CAD  CAE  121.37  3.000
 90F  H10  NAG  NAH  119.78  3.000
 90F  H10  NAG  CAD  128.26  3.000
 90F  NAH  NAG  CAD  111.94  3.000
 90F  CAI  NAH  NAG  106.69  3.000
 90F  NAK  CAI  NAH  120.73  3.000
 90F  NAK  CAI  CAE  128.19  3.000
 90F  NAH  CAI  CAE  110.97  3.000
 90F  H11  NAK  CAL  116.80  3.000
 90F  H11  NAK  CAI  114.63  3.000
 90F  CAL  NAK  CAI  122.44  3.000
 90F  CAM  CAL  CAQ  116.37  3.000
 90F  CAQ  CAL  NAK  123.26  3.000
 90F  CAM  CAL  NAK  120.35  3.000
 90F  NAR  CAQ  CAP  121.48  3.000
 90F  NAR  CAQ  CAL  117.48  3.000
 90F  CAP  CAQ  CAL  121.00  3.000
 90F  H12  CAP  CAO  119.85  3.000
 90F  H12  CAP  CAQ  118.69  3.000
 90F  CAO  CAP  CAQ  121.32  3.000
 90F  H13  NAR  CBC  116.39  3.000
 90F  H13  NAR  CAQ  115.96  3.000
 90F  CBC  NAR  CAQ  126.81  3.000
 90F  CBD  CBC  OBE  122.18  3.000
 90F  OBE  CBC  NAR  123.61  3.000
 90F  CBD  CBC  NAR  114.17  3.000
 90F  H15  CBD  H14  107.22  3.000
 90F  H15  CBD  CBS  109.88  3.000
 90F  H14  CBD  CBS  109.89  3.000
 90F  H15  CBD  CBC  107.96  3.000
 90F  H14  CBD  CBC  111.32  3.000
 90F  CBS  CBD  CBC  110.50  3.000
 90F  H18  CBS  H17  108.08  3.000
 90F  H18  CBS  H16  107.86  3.000
 90F  H17  CBS  H16  107.94  3.000
 90F  H18  CBS  CBD  111.24  3.000
 90F  H17  CBS  CBD  111.32  3.000
 90F  H16  CBS  CBD  110.27  3.000
 90F  CAN  CAM  FBG  117.80  3.000
 90F  CAN  CAM  CAL  124.01  3.000
 90F  FBG  CAM  CAL  118.18  3.000
 90F  H19  CAN  CAO  122.15  3.000
 90F  H19  CAN  CAM  118.52  3.000
 90F  CAO  CAN  CAM  119.29  3.000
 90F  NBF  CAO  CAN  121.81  3.000
 90F  NBF  CAO  CAP  120.12  3.000
 90F  CAN  CAO  CAP  118.02  3.000
 90F  CBH  NBF  CBL  112.36  3.000
 90F  CBH  NBF  CAO  120.68  3.000
 90F  CBL  NBF  CAO  120.66  3.000
 90F  H21  CBL  H20  107.12  3.000
 90F  H21  CBL  CBK  107.79  3.000
 90F  H20  CBL  CBK  110.03  3.000
 90F  H21  CBL  NBF  109.71  3.000
 90F  H20  CBL  NBF  111.20  3.000
 90F  CBK  CBL  NBF  110.85  3.000
 90F  H23  CBK  H22  107.24  3.000
 90F  H23  CBK  CBJ  111.66  3.000
 90F  H22  CBK  CBJ  108.52  3.000
 90F  H23  CBK  CBL  107.19  3.000
 90F  H22  CBK  CBL  109.17  3.000
 90F  CBJ  CBK  CBL  112.88  3.000
 90F  H25  CBH  H24  106.51  3.000
 90F  H25  CBH  CBI  109.14  3.000
 90F  H24  CBH  CBI  108.82  3.000
 90F  H25  CBH  NBF  110.64  3.000
 90F  H24  CBH  NBF  109.73  3.000
 90F  CBI  CBH  NBF  111.85  3.000
 90F  H27  CBI  H26  107.63  3.000
 90F  H27  CBI  CBJ  111.47  3.000
 90F  H26  CBI  CBJ  109.86  3.000
 90F  H27  CBI  CBH  107.17  3.000
 90F  H26  CBI  CBH  109.83  3.000
 90F  CBJ  CBI  CBH  110.78  3.000
 90F  H28  CBJ  NBM  110.12  3.000
 90F  H28  CBJ  CBI  107.10  3.000
 90F  NBM  CBJ  CBI  112.80  3.000
 90F  H28  CBJ  CBK  108.38  3.000
 90F  CBI  CBJ  CBK  107.70  3.000
 90F  NBM  CBJ  CBK  110.58  3.000
 90F  CBR  NBM  CBN  108.63  3.000
 90F  CBN  NBM  CBJ  113.95  3.000
 90F  CBR  NBM  CBJ  111.72  3.000
 90F  H31  CBN  H30  107.19  3.000
 90F  H31  CBN  CBO  106.96  3.000
 90F  H30  CBN  CBO  109.64  3.000
 90F  H31  CBN  NBM  110.39  3.000
 90F  H30  CBN  NBM  111.97  3.000
 90F  CBO  CBN  NBM  110.52  3.000
 90F  H33  CBO  H32  107.83  3.000
 90F  H33  CBO  OBP  107.55  3.000
 90F  H32  CBO  OBP  110.37  3.000
 90F  H33  CBO  CBN  109.63  3.000
 90F  H32  CBO  CBN  109.02  3.000
 90F  OBP  CBO  CBN  112.34  3.000
 90F  CBQ  OBP  CBO  110.16  3.000
 90F  H35  CBQ  H34  107.83  3.000
 90F  H35  CBQ  CBR  109.75  3.000
 90F  H34  CBQ  CBR  109.18  3.000
 90F  H35  CBQ  OBP  107.56  3.000
 90F  H34  CBQ  OBP  110.42  3.000
 90F  CBR  CBQ  OBP  112.00  3.000
 90F  H37  CBR  H36  106.89  3.000
 90F  H37  CBR  CBQ  107.46  3.000
 90F  H36  CBR  CBQ  109.62  3.000
 90F  H37  CBR  NBM  110.49  3.000
 90F  H36  CBR  NBM  111.26  3.000
 90F  CBQ  CBR  NBM  110.97  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
 90F  CONST_01  CAY  NAX  CAW  CAV     0.00   0.0  0
 90F  CONST_02  CAY  CAZ  CAT  CAV     0.00   0.0  0
 90F  CONST_03  CAZ  CAT  CAV  CAW     0.00   0.0  0
 90F  CONST_04  CAZ  CAY  NAX  CAW     0.00   0.0  0
 90F  CONST_05  CAT  CAV  CAW  NAX     0.00   0.0  0
 90F  CONST_06  CAT  CAZ  CAY  NAX     0.00   0.0  0
 90F  CONST_07  CAD  CAC  CAB  CAA     0.00   0.0  0
 90F  CONST_08  CAD  CAE  CAF  CAA     0.00   0.0  0
 90F  CONST_09  CAI  CAE  CAF  CAA   180.00   0.0  0
 90F  CONST_10  CAC  CAB  CAA  CAF     0.00   0.0  0
 90F  CONST_11  CAC  CAD  CAE  CAF     0.00   0.0  0
 90F  CONST_12  NAG  CAD  CAE  CAF   180.00   0.0  0
 90F  CONST_13  NAH  CAI  CAE  CAF   180.00   0.0  0
 90F  CONST_14  CAB  CAA  CAF  CAE     0.00   0.0  0
 90F  CONST_15  CAB  CAC  CAD  CAE     0.00   0.0  0
 90F  CONST_16  NAH  NAG  CAD  CAE     0.00   0.0  0
 90F  CONST_17  NAG  NAH  CAI  CAE     0.00   0.0  0
 90F  CONST_18  NAG  CAD  CAC  CAB   180.00   0.0  0
 90F  CONST_19  CAI  CAE  CAD  CAC   180.00   0.0  0
 90F  CONST_20  NAH  NAG  CAD  CAC   180.00   0.0  0
 90F  CONST_21  NAH  CAI  CAE  CAD     0.00   0.0  0
 90F  CONST_22  CAI  NAH  NAG  CAD     0.00   0.0  0
 90F  CONST_23  CAI  CAE  CAD  NAG     0.00   0.0  0
 90F  CONST_24  CAO  CAN  CAM  CAL     0.00   0.0  0
 90F  CONST_25  CAO  CAP  CAQ  CAL     0.00   0.0  0
 90F  CONST_26  CAN  CAM  CAL  CAQ     0.00   0.0  0
 90F  CONST_27  CAN  CAO  CAP  CAQ     0.00   0.0  0
 90F  CONST_28  CAM  CAN  CAO  CAP     0.00   0.0  0
 90F  CONST_29  CAM  CAL  CAQ  CAP     0.00   0.0  0
 90F  CONST_30  NBF  CAO  CAP  CAQ   180.00   0.0  0
 90F  CONST_31  NBF  CAO  CAN  CAM   180.00   0.0  0
 90F  CONST_32  NAX  CAW  CAV  CL1   180.00   0.0  0
 90F  CONST_33  CAZ  CAT  CAV  CL1   180.00   0.0  0
 90F  CONST_34  CL2  CAZ  CAT  CAV   180.00   0.0  0
 90F  CONST_35  CAS  CAT  CAV  CAW   180.00   0.0  0
 90F  CONST_36  CL2  CAZ  CAY  NAX   180.00   0.0  0
 90F  CONST_37  CAS  CAT  CAZ  CAY   180.00   0.0  0
 90F  CONST_38  CAC  CAB  CAA  OAJ   180.00   0.0  0
 90F  CONST_39  CAE  CAF  CAA  OAJ   180.00   0.0  0
 90F  CONST_40  NAK  CAI  CAE  CAF     0.00   0.0  0
 90F  CONST_41  NAK  CAI  CAE  CAD   180.00   0.0  0
 90F  CONST_42  NAK  CAI  NAH  NAG   180.00   0.0  0
 90F  CONST_43  CAN  CAM  CAL  NAK   180.00   0.0  0
 90F  CONST_44  CAP  CAQ  CAL  NAK   180.00   0.0  0
 90F  CONST_45  FBG  CAM  CAL  CAQ   180.00   0.0  0
 90F  CONST_46  CAM  CAL  CAQ  NAR   180.00   0.0  0
 90F  CONST_47  CAO  CAP  CAQ  NAR   180.00   0.0  0
 90F  CONST_48  CAO  CAN  CAM  FBG   180.00   0.0  0
 90F  CONST_49  H2   CAY  NAX  CAW   180.00   0.0  0
 90F  CONST_50  H1   CAW  NAX  CAY   180.00   0.0  0
 90F  CONST_51  H1   CAW  CAV  CAT   180.00   0.0  0
 90F  CONST_52  H2   CAY  CAZ  CAT   180.00   0.0  0
 90F  CONST_53  H9   CAC  CAB  CAA   180.00   0.0  0
 90F  CONST_54  H8   CAB  CAA  CAF   180.00   0.0  0
 90F  CONST_55  H9   CAC  CAD  CAE   180.00   0.0  0
 90F  CONST_56  H10  NAG  CAD  CAE   180.00   0.0  0
 90F  CONST_57  H7   CAF  CAA  CAB   180.00   0.0  0
 90F  CONST_58  H10  NAG  CAD  CAC     0.00   0.0  0
 90F  CONST_59  H8   CAB  CAC  CAD   180.00   0.0  0
 90F  CONST_60  H7   CAF  CAE  CAD   180.00   0.0  0
 90F  CONST_61  H9   CAC  CAD  NAG     0.00   0.0  0
 90F  CONST_62  H7   CAF  CAE  CAI     0.00   0.0  0
 90F  CONST_63  H10  NAG  NAH  CAI   180.00   0.0  0
 90F  CONST_64  H19  CAN  CAM  CAL   180.00   0.0  0
 90F  CONST_65  H12  CAP  CAQ  CAL   180.00   0.0  0
 90F  CONST_66  H19  CAN  CAO  CAP   180.00   0.0  0
 90F  CONST_67  H12  CAP  CAO  CAN   180.00   0.0  0
 90F  CONST_68  H19  CAN  CAO  NBF     0.00   0.0  0
 90F  CONST_69  H12  CAP  CAO  NBF     0.00   0.0  0
 90F  CONST_74  CBD  CBC  NAR  CAQ   180.00   0.0  0
 90F  CONST_75  OBE  CBC  NAR  CAQ     0.00   0.0  0
 90F  CONST_76  H13  NAR  CBC  OBE   180.00   0.0  0
 90F  CONST_77  H13  NAR  CBC  CBD     0.00   0.0  0
 90F  Var_01    CBL  NBF  CAO  CAP   170.97  30.0  2
 90F  Var_02    CBH  NBF  CAO  CAP   -39.04  30.0  2
 90F  Var_03    CBL  NBF  CAO  CAN    -6.34  30.0  2
 90F  Var_04    CBH  NBF  CAO  CAN   143.66  30.0  2
 90F  Var_05    CBK  CBL  NBF  CAO  -151.96  30.0  1
 90F  Var_06    CBI  CBH  NBF  CAO   149.79  30.0  1
 90F  Var_07    CBJ  CBK  CBL  NBF   -55.16  30.0  1
 90F  Var_08    CBJ  CBI  CBH  NBF    57.66  30.0  1
 90F  Var_09    CBI  CBH  NBF  CBL   -57.93  30.0  1
 90F  Var_10    CBH  NBF  CBL  CBK    55.76  30.0  1
 90F  Var_11    CBQ  CBR  NBM  CBJ  -177.44  30.0  1
 90F  Var_12    CBO  CBN  NBM  CBJ   178.90  30.0  1
 90F  Var_13    OBP  CBQ  CBR  NBM   -57.37  30.0  1
 90F  Var_14    OBP  CBO  CBN  NBM    57.56  30.0  1
 90F  Var_15    CBQ  CBR  NBM  CBN    56.01  30.0  1
 90F  Var_16    CBQ  OBP  CBO  CBN   -56.79  30.0  1
 90F  Var_17    CBR  CBQ  OBP  CBO    56.49  30.0  1
 90F  Var_18    CBR  NBM  CBN  CBO   -55.84  30.0  1
 90F  Var_19    CAL  NAK  CAI  CAE    33.94  30.0  2
 90F  Var_20    CAL  NAK  CAI  NAH  -150.22  30.0  2
 90F  Var_21    CAM  CAL  NAK  CAI  -121.69  30.0  2
 90F  Var_22    CAQ  CAL  NAK  CAI    60.02  30.0  2
 90F  Var_23    H20  CBL  NBF  CAO    85.30  30.0  1
 90F  Var_24    H21  CBL  NBF  CAO   -33.02  30.0  1
 90F  Var_25    H24  CBH  NBF  CAO   -89.35  30.0  1
 90F  Var_26    H25  CBH  NBF  CAO    27.88  30.0  1
 90F  Var_27    H22  CBK  CBL  NBF    65.63  30.0  1
 90F  Var_28    H23  CBK  CBL  NBF  -178.52  30.0  1
 90F  Var_29    H26  CBI  CBH  NBF   -63.89  30.0  1
 90F  Var_30    H27  CBI  CBH  NBF   179.47  30.0  1
 90F  Var_31    H24  CBH  NBF  CBL    62.93  30.0  1
 90F  Var_32    H25  CBH  NBF  CBL  -179.84  30.0  1
 90F  Var_33    H20  CBL  NBF  CBH   -66.99  30.0  1
 90F  Var_34    H21  CBL  NBF  CBH   174.69  30.0  1
 90F  Var_35    H20  CBL  CBK  CBJ    68.26  30.0  1
 90F  Var_36    H21  CBL  CBK  CBJ  -175.24  30.0  1
 90F  Var_37    H36  CBR  NBM  CBJ    60.22  30.0  1
 90F  Var_38    H37  CBR  NBM  CBJ   -58.35  30.0  1
 90F  Var_39    H30  CBN  NBM  CBJ   -58.55  30.0  1
 90F  Var_40    H31  CBN  NBM  CBJ    60.78  30.0  1
 90F  Var_41    H24  CBH  CBI  CBJ   -63.72  30.0  1
 90F  Var_42    H25  CBH  CBI  CBJ  -179.58  30.0  1
 90F  Var_43    H34  CBQ  CBR  NBM    65.25  30.0  1
 90F  Var_44    H35  CBQ  CBR  NBM  -176.76  30.0  1
 90F  Var_45    H32  CBO  CBN  NBM   -65.10  30.0  1
 90F  Var_46    H33  CBO  CBN  NBM   177.07  30.0  1
 90F  Var_47    H36  CBR  NBM  CBN   -66.33  30.0  1
 90F  Var_48    H37  CBR  NBM  CBN   175.10  30.0  1
 90F  Var_49    H34  CBQ  OBP  CBO   -65.42  30.0  1
 90F  Var_50    H35  CBQ  OBP  CBO   177.15  30.0  1
 90F  Var_51    H36  CBR  CBQ  OBP    65.92  30.0  1
 90F  Var_52    H37  CBR  CBQ  OBP  -178.27  30.0  1
 90F  Var_53    H30  CBN  CBO  OBP   -66.34  30.0  1
 90F  Var_54    H31  CBN  CBO  OBP   177.76  30.0  1
 90F  Var_55    H32  CBO  OBP  CBQ    65.11  30.0  1
 90F  Var_56    H33  CBO  OBP  CBQ  -177.51  30.0  1
 90F  Var_57    H30  CBN  NBM  CBR    66.70  30.0  1
 90F  Var_58    H31  CBN  NBM  CBR  -173.97  30.0  1
 90F  Var_59    CAB  CAA  OAJ  CAS  -178.99  30.0  2
 90F  Var_60    CAF  CAA  OAJ  CAS     0.24  30.0  2
 90F  Var_61    H11  NAK  CAI  CAE  -174.54  30.0  2
 90F  Var_62    H11  NAK  CAI  NAH     1.31  30.0  2
 90F  Var_63    H11  NAK  CAL  CAQ   -90.93  30.0  2
 90F  Var_64    H11  NAK  CAL  CAM    87.36  30.0  2
 90F  Var_65    CBS  CBD  CBC  NAR  -100.73  30.0  3
 90F  Var_66    CBS  CBD  CBC  OBE    76.97  30.0  3
 90F  Var_67    H14  CBD  CBC  NAR    21.67  30.0  3
 90F  Var_68    H15  CBD  CBC  NAR   139.09  30.0  3
 90F  Var_69    H16  CBS  CBD  CBC  -178.33  30.0  3
 90F  Var_70    H17  CBS  CBD  CBC   -58.55  30.0  3
 90F  Var_71    H18  CBS  CBD  CBC    62.05  30.0  3
 90F  Var_72    H14  CBD  CBC  OBE  -160.63  30.0  3
 90F  Var_73    H15  CBD  CBC  OBE   -43.21  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 90F  chir_01  CAS  CAU  CAT  OAJ  positiv
 90F  chir_02  CBJ  CBK  NBM  CBI  positiv

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
 90F  plan-1  CL1  0.020
 90F  plan-1  CAV  0.020
 90F  plan-1  CAW  0.020
 90F  plan-1  NAX  0.020
 90F  plan-1  CAY  0.020
 90F  plan-1  CAZ  0.020
 90F  plan-1  CL2  0.020
 90F  plan-1  CAT  0.020
 90F  plan-1  CAS  0.020
 90F  plan-1  H1   0.020
 90F  plan-1  H2   0.020
 90F  plan-2  NAK  0.020
 90F  plan-2  CAL  0.020
 90F  plan-2  CAQ  0.020
 90F  plan-2  CAP  0.020
 90F  plan-2  NAR  0.020
 90F  plan-2  CAM  0.020
 90F  plan-2  FBG  0.020
 90F  plan-2  CAN  0.020
 90F  plan-2  CAO  0.020
 90F  plan-2  NBF  0.020
 90F  plan-2  H12  0.020
 90F  plan-2  H19  0.020
 90F  plan-3  CAQ  0.020
 90F  plan-3  NAR  0.020
 90F  plan-3  CBC  0.020
 90F  plan-3  OBE  0.020
 90F  plan-3  CBD  0.020
 90F  plan-3  H13  0.020
 90F  plan-4  OAJ  0.020
 90F  plan-4  CAA  0.020
 90F  plan-4  CAF  0.020
 90F  plan-4  CAE  0.020
 90F  plan-4  CAB  0.020
 90F  plan-4  CAC  0.020
 90F  plan-4  CAD  0.020
 90F  plan-4  NAG  0.020
 90F  plan-4  NAH  0.020
 90F  plan-4  CAI  0.020
 90F  plan-4  NAK  0.020
 90F  plan-4  H7   0.020
 90F  plan-4  H8   0.020
 90F  plan-4  H9   0.020
 90F  plan-4  H10  0.020

