# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:18:43 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2
#
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
 AKI  AKI  1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea  ligand  67  40  .  2022-07-24  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_AKI
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
 AKI  N1    N  N     0  -0.448    4.5062  -3.6351   0.3089
 AKI  C2    C  CR16  0   0.043    3.1975  -3.8066   0.2038
 AKI  N3    N  N     0  -0.477    2.2615  -2.8779   0.0556
 AKI  C4    C  CR6   0   0.473    2.6239  -1.5933  -0.0202
 AKI  C5    C  CR56  0  -0.107    4.0015  -1.2808   0.0395
 AKI  C6    C  CR56  0   0.484    4.8417  -2.3614   0.2231
 AKI  CAA   C  CR16  0  -0.238    4.2524   3.5259   0.7494
 AKI  CAB   C  CR16  0  -0.282    4.6722   2.2111   0.8824
 AKI  CAC   C  CR6   0  -0.069    4.4086   1.2818  -0.1230
 AKI  CAD   C  CR16  0  -0.321    3.7134   1.6921  -1.2612
 AKI  CAE   C  CR16  0  -0.234    3.2887   3.0073  -1.3898
 AKI  CAF   C  CR16  0  -0.259    3.5578   3.9268  -0.3851
 AKI  CAG   C  CR5   0   0.010    4.8419  -0.1164   0.0153
 AKI  CAH   C  CR5   0   0.374    6.1099  -0.5858   0.1807
 AKI  OAI   O  O     0  -0.450    6.1103  -1.9484   0.3124
 AKI  CAL   C  CR6   0  -0.007    7.4119   0.0636   0.2346
 AKI  CAM   C  CR16  0  -0.293    8.4534  -0.4965   0.9800
 AKI  CAN   C  CR16  0  -0.242    9.6904   0.1270   1.0348
 AKI  CAO   C  CR16  0  -0.259    9.9093   1.3137   0.3479
 AKI  CAP   C  CR16  0  -0.239    8.8813   1.8715  -0.4017
 AKI  CAQ   C  CR16  0  -0.302    7.6439   1.2517  -0.4634
 AKI  CAV   C  CH2   0  -0.246    0.2577  -0.8963  -0.1406
 AKI  CAW   C  CH2   0  -0.551   -0.4701   0.2176  -0.8895
 AKI  CAX   C  CR6   0   0.110   -1.9589   0.0294  -0.8231
 AKI  CAY   C  CR16  0  -0.302   -2.7057   0.5618   0.2231
 AKI  CAZ   C  CR16  0  -0.285   -4.0734   0.3564   0.3275
 AKI  CBA   C  CR6   0   0.351   -4.7371  -0.3941  -0.6424
 AKI  CBB   C  CR16  0  -0.321   -3.9986  -0.9323  -1.6961
 AKI  CBC   C  CR16  0  -0.295   -2.6315  -0.7278  -1.7774
 AKI  NBD   N  NH1   0  -0.785   -6.1045  -0.6832  -0.5895
 AKI  CBE   C  C     0   0.717   -7.0857   0.1239  -0.0790
 AKI  NBF   N  NH1   0  -0.786   -8.3247  -0.4570  -0.1537
 AKI  CBG   C  CR6   0   0.372   -9.5388   0.0938   0.2630
 AKI  CBH   C  CR16  0  -0.306   -9.7944   1.4655   0.3059
 AKI  CBI   C  CR16  0  -0.249  -11.0456   1.9201   0.7000
 AKI  CBJ   C  CR16  0  -0.275  -12.0585   1.0362   1.0433
 AKI  CBK   C  CR16  0  -0.245  -11.8071  -0.3280   0.9863
 AKI  CBL   C  CR16  0  -0.343  -10.5603  -0.7955   0.6053
 AKI  OBM   O  O     0  -0.494   -6.8792   1.2288   0.3869
 AKI  NBN   N  NH1   0  -0.671    1.6831  -0.6520  -0.1540
 AKI  H2    H  HCR6  0   0.259    2.8424  -4.8300   0.2539
 AKI  HAA   H  HCR6  0   0.262    4.4624   4.2387   1.5361
 AKI  HAB   H  HCR6  0   0.255    5.2043   1.8993   1.7722
 AKI  HAD   H  HCR6  0   0.266    3.5187   0.9817  -2.0557
 AKI  HAE   H  HCR6  0   0.263    2.7525   3.3138  -2.2783
 AKI  HAF   H  HCR6  0   0.262    3.2270   4.9523  -0.4849
 AKI  HAM   H  HCR6  0   0.259    8.3002  -1.4146   1.5318
 AKI  HAN   H  HCR6  0   0.262   10.4842  -0.3154   1.6219
 AKI  HAO   H  HCR6  0   0.262   10.8759   1.7979   0.3915
 AKI  HAP   H  HCR6  0   0.262    9.0449   2.7896  -0.9504
 AKI  HAQ   H  HCR6  0   0.262    6.8627   1.6879  -1.0706
 AKI  HAV   H  HCH2  0   0.241   -0.1146  -0.9587   0.8877
 AKI  HAVA  H  HCH2  0   0.254    0.0571  -1.8576  -0.6116
 AKI  HAW   H  HCH2  0   0.252   -0.2002   1.1848  -0.4553
 AKI  HAWA  H  HCH2  0   0.257   -0.1352   0.2291  -1.9293
 AKI  HAY   H  HCR6  0   0.250   -2.2094   1.1478   0.9882
 AKI  HAZ   H  HCR6  0   0.267   -4.6062   0.7734   1.1677
 AKI  HBB   H  HCR6  0   0.266   -4.4995  -1.5118  -2.4627
 AKI  HBC   H  HCR6  0   0.252   -2.0851  -1.1578  -2.6084
 AKI  HNBD  H  HNH1  0   0.410   -6.3935  -1.4875  -1.1247
 AKI  HNBF  H  HNH1  0   0.411   -8.3589  -1.4415  -0.3704
 AKI  HBH   H  HCR6  0   0.270   -9.0363   2.1806   0.0290
 AKI  HBI   H  HCR6  0   0.257  -11.2273   2.9869   0.7291
 AKI  HBJ   H  HCR6  0   0.254  -13.0292   1.4040   1.3475
 AKI  HBK   H  HCR6  0   0.258  -12.5823  -1.0377   1.2452
 AKI  HBL   H  HCR6  0   0.267  -10.3743  -1.8630   0.5734
 AKI  HNBN  H  HNH1  0   0.409    1.9778   0.3074  -0.0628

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
 AKI  N1   C2    aromatic  1.324  0.020  1.324
 AKI  N1   C6    aromatic  1.320  0.020  1.320
 AKI  C2   N3    aromatic  1.327  0.020  1.327
 AKI  N3   C4    aromatic  1.337  0.020  1.337
 AKI  C4   C5    aromatic  1.414  0.020  1.414
 AKI  C4   NBN   single    1.338  0.020  1.338
 AKI  C5   C6    aromatic  1.381  0.020  1.381
 AKI  C5   CAG   aromatic  1.436  0.020  1.436
 AKI  C6   OAI   aromatic  1.337  0.020  1.337
 AKI  CAA  CAB   aromatic  1.387  0.020  1.387
 AKI  CAA  CAF   aromatic  1.389  0.020  1.389
 AKI  CAB  CAC   aromatic  1.394  0.020  1.394
 AKI  CAC  CAD   aromatic  1.395  0.020  1.395
 AKI  CAC  CAG   single    1.470  0.020  1.470
 AKI  CAD  CAE   aromatic  1.388  0.020  1.388
 AKI  CAE  CAF   aromatic  1.388  0.020  1.388
 AKI  CAG  CAH   aromatic  1.362  0.020  1.362
 AKI  CAH  OAI   aromatic  1.369  0.020  1.369
 AKI  CAH  CAL   single    1.456  0.020  1.456
 AKI  CAL  CAM   aromatic  1.398  0.020  1.398
 AKI  CAL  CAQ   aromatic  1.397  0.020  1.397
 AKI  CAM  CAN   aromatic  1.386  0.020  1.386
 AKI  CAN  CAO   aromatic  1.388  0.020  1.388
 AKI  CAO  CAP   aromatic  1.389  0.020  1.389
 AKI  CAP  CAQ   aromatic  1.385  0.020  1.385
 AKI  CAV  CAW   single    1.527  0.020  1.527
 AKI  CAV  NBN   single    1.446  0.020  1.446
 AKI  CAW  CAX   single    1.502  0.020  1.502
 AKI  CAX  CAY   aromatic  1.391  0.020  1.391
 AKI  CAX  CBC   aromatic  1.392  0.020  1.392
 AKI  CAY  CAZ   aromatic  1.387  0.020  1.387
 AKI  CAZ  CBA   aromatic  1.394  0.020  1.394
 AKI  CBA  CBB   aromatic  1.395  0.020  1.395
 AKI  CBA  NBD   single    1.399  0.020  1.399
 AKI  CBB  CBC   aromatic  1.385  0.020  1.385
 AKI  NBD  CBE   single    1.369  0.020  1.369
 AKI  CBE  NBF   single    1.370  0.020  1.370
 AKI  CBE  OBM   double    1.217  0.020  1.217
 AKI  NBF  CBG   single    1.397  0.020  1.397
 AKI  CBG  CBH   aromatic  1.396  0.020  1.396
 AKI  CBG  CBL   aromatic  1.397  0.020  1.397
 AKI  CBH  CBI   aromatic  1.388  0.020  1.388
 AKI  CBI  CBJ   aromatic  1.387  0.020  1.387
 AKI  CBJ  CBK   aromatic  1.388  0.020  1.388
 AKI  CBK  CBL   aromatic  1.385  0.020  1.385
 AKI  C2   H2    single    0.930  0.020  1.080
 AKI  CAA  HAA   single    0.930  0.020  1.080
 AKI  CAB  HAB   single    0.930  0.020  1.080
 AKI  CAD  HAD   single    0.930  0.020  1.080
 AKI  CAE  HAE   single    0.930  0.020  1.080
 AKI  CAF  HAF   single    0.930  0.020  1.080
 AKI  CAM  HAM   single    0.930  0.020  1.080
 AKI  CAN  HAN   single    0.930  0.020  1.080
 AKI  CAO  HAO   single    0.930  0.020  1.080
 AKI  CAP  HAP   single    0.930  0.020  1.080
 AKI  CAQ  HAQ   single    0.930  0.020  1.080
 AKI  CAV  HAV   single    0.970  0.020  1.090
 AKI  CAV  HAVA  single    0.970  0.020  1.090
 AKI  CAW  HAW   single    0.970  0.020  1.090
 AKI  CAW  HAWA  single    0.970  0.020  1.090
 AKI  CAY  HAY   single    0.930  0.020  1.080
 AKI  CAZ  HAZ   single    0.930  0.020  1.080
 AKI  CBB  HBB   single    0.930  0.020  1.080
 AKI  CBC  HBC   single    0.930  0.020  1.080
 AKI  NBD  HNBD  single    0.860  0.020  1.020
 AKI  NBF  HNBF  single    0.860  0.020  1.020
 AKI  CBH  HBH   single    0.930  0.020  1.080
 AKI  CBI  HBI   single    0.930  0.020  1.080
 AKI  CBJ  HBJ   single    0.930  0.020  1.080
 AKI  CBK  HBK   single    0.930  0.020  1.080
 AKI  CBL  HBL   single    0.930  0.020  1.080
 AKI  NBN  HNBN  single    0.860  0.020  1.020

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
 AKI  C6    N1   C2   111.78  3.000
 AKI  H2    C2   N3   115.77  3.000
 AKI  H2    C2   N1   116.25  3.000
 AKI  N3    C2   N1   127.98  3.000
 AKI  C4    N3   C2   119.19  3.000
 AKI  NBN   C4   C5   122.28  3.000
 AKI  NBN   C4   N3   119.42  3.000
 AKI  C5    C4   N3   118.31  3.000
 AKI  CAG   C5   C6   106.30  3.000
 AKI  CAG   C5   C4   138.47  3.000
 AKI  C6    C5   C4   115.18  3.000
 AKI  OAI   C6   C5   110.14  3.000
 AKI  OAI   C6   N1   122.33  3.000
 AKI  C5    C6   N1   127.52  3.000
 AKI  HAA   CAA  CAF  120.04  3.000
 AKI  HAA   CAA  CAB  119.74  3.000
 AKI  CAF   CAA  CAB  120.22  3.000
 AKI  HAB   CAB  CAC  119.58  3.000
 AKI  HAB   CAB  CAA  120.05  3.000
 AKI  CAC   CAB  CAA  120.37  3.000
 AKI  CAG   CAC  CAD  120.21  3.000
 AKI  CAG   CAC  CAB  120.68  3.000
 AKI  CAD   CAC  CAB  119.10  3.000
 AKI  HAD   CAD  CAE  119.89  3.000
 AKI  HAD   CAD  CAC  119.66  3.000
 AKI  CAE   CAD  CAC  120.44  3.000
 AKI  HAE   CAE  CAF  120.18  3.000
 AKI  HAE   CAE  CAD  119.74  3.000
 AKI  CAF   CAE  CAD  120.08  3.000
 AKI  HAF   CAF  CAE  120.11  3.000
 AKI  HAF   CAF  CAA  120.11  3.000
 AKI  CAE   CAF  CAA  119.79  3.000
 AKI  CAH   CAG  CAC  127.84  3.000
 AKI  CAH   CAG  C5   105.26  3.000
 AKI  CAC   CAG  C5   126.88  3.000
 AKI  CAL   CAH  OAI  116.11  3.000
 AKI  CAL   CAH  CAG  133.09  3.000
 AKI  OAI   CAH  CAG  110.79  3.000
 AKI  CAH   OAI  C6   107.50  3.000
 AKI  CAQ   CAL  CAM  118.90  3.000
 AKI  CAQ   CAL  CAH  120.61  3.000
 AKI  CAM   CAL  CAH  120.48  3.000
 AKI  HAM   CAM  CAN  119.20  3.000
 AKI  HAM   CAM  CAL  120.43  3.000
 AKI  CAN   CAM  CAL  120.37  3.000
 AKI  HAN   CAN  CAO  120.15  3.000
 AKI  HAN   CAN  CAM  119.49  3.000
 AKI  CAO   CAN  CAM  120.37  3.000
 AKI  HAO   CAO  CAP  120.21  3.000
 AKI  HAO   CAO  CAN  120.22  3.000
 AKI  CAP   CAO  CAN  119.57  3.000
 AKI  HAP   CAP  CAQ  119.48  3.000
 AKI  HAP   CAP  CAO  120.16  3.000
 AKI  CAQ   CAP  CAO  120.35  3.000
 AKI  HAQ   CAQ  CAP  119.33  3.000
 AKI  HAQ   CAQ  CAL  120.23  3.000
 AKI  CAP   CAQ  CAL  120.43  3.000
 AKI  HAVA  CAV  HAV  107.05  3.000
 AKI  HAVA  CAV  NBN  109.06  3.000
 AKI  HAV   CAV  NBN  110.69  3.000
 AKI  HAVA  CAV  CAW  110.12  3.000
 AKI  HAV   CAV  CAW  109.88  3.000
 AKI  NBN   CAV  CAW  110.00  3.000
 AKI  HAWA  CAW  HAW  107.03  3.000
 AKI  HAWA  CAW  CAX  110.32  3.000
 AKI  HAW   CAW  CAX  109.74  3.000
 AKI  HAWA  CAW  CAV  109.17  3.000
 AKI  HAW   CAW  CAV  109.44  3.000
 AKI  CAX   CAW  CAV  111.06  3.000
 AKI  CBC   CAX  CAY  117.68  3.000
 AKI  CBC   CAX  CAW  121.12  3.000
 AKI  CAY   CAX  CAW  121.15  3.000
 AKI  HAY   CAY  CAZ  118.58  3.000
 AKI  HAY   CAY  CAX  119.46  3.000
 AKI  CAZ   CAY  CAX  121.95  3.000
 AKI  HAZ   CAZ  CBA  120.98  3.000
 AKI  HAZ   CAZ  CAY  119.23  3.000
 AKI  CBA   CAZ  CAY  119.78  3.000
 AKI  NBD   CBA  CBB  117.81  3.000
 AKI  NBD   CBA  CAZ  123.39  3.000
 AKI  CBB   CBA  CAZ  118.76  3.000
 AKI  HBB   CBB  CBC  119.59  3.000
 AKI  HBB   CBB  CBA  119.74  3.000
 AKI  CBC   CBB  CBA  120.67  3.000
 AKI  HBC   CBC  CBB  118.96  3.000
 AKI  HBC   CBC  CAX  119.88  3.000
 AKI  CBB   CBC  CAX  121.15  3.000
 AKI  HNBD  NBD  CBE  117.56  3.000
 AKI  HNBD  NBD  CBA  115.15  3.000
 AKI  CBE   NBD  CBA  126.37  3.000
 AKI  OBM   CBE  NBF  124.00  3.000
 AKI  OBM   CBE  NBD  123.81  3.000
 AKI  NBF   CBE  NBD  112.20  3.000
 AKI  HNBF  NBF  CBG  114.80  3.000
 AKI  HNBF  NBF  CBE  117.14  3.000
 AKI  CBG   NBF  CBE  127.05  3.000
 AKI  CBL   CBG  CBH  118.96  3.000
 AKI  CBL   CBG  NBF  117.24  3.000
 AKI  CBH   CBG  NBF  123.76  3.000
 AKI  HBH   CBH  CBI  119.29  3.000
 AKI  HBH   CBH  CBG  121.00  3.000
 AKI  CBI   CBH  CBG  119.70  3.000
 AKI  HBI   CBI  CBJ  119.91  3.000
 AKI  HBI   CBI  CBH  118.79  3.000
 AKI  CBJ   CBI  CBH  121.30  3.000
 AKI  HBJ   CBJ  CBK  120.54  3.000
 AKI  HBJ   CBJ  CBI  120.54  3.000
 AKI  CBK   CBJ  CBI  118.92  3.000
 AKI  HBK   CBK  CBL  119.29  3.000
 AKI  HBK   CBK  CBJ  120.31  3.000
 AKI  CBL   CBK  CBJ  120.40  3.000
 AKI  HBL   CBL  CBK  119.67  3.000
 AKI  HBL   CBL  CBG  119.62  3.000
 AKI  CBK   CBL  CBG  120.72  3.000
 AKI  HNBN  NBN  CAV  116.63  3.000
 AKI  HNBN  NBN  C4   117.08  3.000
 AKI  CAV   NBN  C4   124.99  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
 AKI  CONST_01   C4    N3   C2   N1      0.00   0.0  0
 AKI  CONST_02   C4    C5   C6   N1      0.00   0.0  0
 AKI  CONST_03   CAG   C5   C6   N1    180.00   0.0  0
 AKI  CONST_04   CAH   OAI  C6   N1    180.00   0.0  0
 AKI  CONST_05   C5    C6   N1   C2      0.00   0.0  0
 AKI  CONST_06   OAI   C6   N1   C2    180.00   0.0  0
 AKI  CONST_07   C5    C4   N3   C2      0.00   0.0  0
 AKI  CONST_08   C6    N1   C2   N3      0.00   0.0  0
 AKI  CONST_09   C6    C5   C4   N3      0.00   0.0  0
 AKI  CONST_10   CAG   C5   C4   N3    180.00   0.0  0
 AKI  CONST_11   OAI   C6   C5   C4    180.00   0.0  0
 AKI  CONST_12   CAC   CAG  C5   C4      0.00   0.0  0
 AKI  CONST_13   CAH   CAG  C5   C4    180.00   0.0  0
 AKI  CONST_14   CAH   OAI  C6   C5      0.00   0.0  0
 AKI  CONST_17   OAI   CAH  CAG  C5      0.00   0.0  0
 AKI  CONST_18   CAL   CAH  CAG  C5    180.00   0.0  0
 AKI  CONST_19   CAC   CAG  C5   C6    180.00   0.0  0
 AKI  CONST_20   CAH   CAG  C5   C6      0.00   0.0  0
 AKI  CONST_21   CAG   CAH  OAI  C6      0.00   0.0  0
 AKI  CONST_22   CAL   CAH  OAI  C6    180.00   0.0  0
 AKI  CONST_23   CAD   CAC  CAB  CAA     0.00   0.0  0
 AKI  CONST_24   CAG   CAC  CAB  CAA   180.00   0.0  0
 AKI  CONST_25   CAD   CAE  CAF  CAA     0.00   0.0  0
 AKI  CONST_26   CAE   CAF  CAA  CAB     0.00   0.0  0
 AKI  CONST_27   CAE   CAD  CAC  CAB     0.00   0.0  0
 AKI  CONST_29   CAF   CAA  CAB  CAC     0.00   0.0  0
 AKI  CONST_30   CAF   CAE  CAD  CAC     0.00   0.0  0
 AKI  CONST_31   OAI   CAH  CAG  CAC   180.00   0.0  0
 AKI  CONST_32   CAL   CAH  CAG  CAC     0.00   0.0  0
 AKI  CONST_34   CAG   CAC  CAD  CAE   180.00   0.0  0
 AKI  CONST_35   OAI   C6   C5   CAG     0.00   0.0  0
 AKI  CONST_38   CAN   CAM  CAL  CAH   180.00   0.0  0
 AKI  CONST_39   CAP   CAQ  CAL  CAH   180.00   0.0  0
 AKI  CONST_42   CAO   CAN  CAM  CAL     0.00   0.0  0
 AKI  CONST_43   CAO   CAP  CAQ  CAL     0.00   0.0  0
 AKI  CONST_44   CAP   CAQ  CAL  CAM     0.00   0.0  0
 AKI  CONST_45   CAP   CAO  CAN  CAM     0.00   0.0  0
 AKI  CONST_46   CAQ   CAL  CAM  CAN     0.00   0.0  0
 AKI  CONST_47   CAQ   CAP  CAO  CAN     0.00   0.0  0
 AKI  CONST_48   CBA   CAZ  CAY  CAX     0.00   0.0  0
 AKI  CONST_49   CBA   CBB  CBC  CAX     0.00   0.0  0
 AKI  CONST_50   CBB   CBC  CAX  CAY     0.00   0.0  0
 AKI  CONST_51   CBB   CBA  CAZ  CAY     0.00   0.0  0
 AKI  CONST_52   CBC   CAX  CAY  CAZ     0.00   0.0  0
 AKI  CONST_53   CBC   CBB  CBA  CAZ     0.00   0.0  0
 AKI  CONST_54   CBJ   CBI  CBH  CBG     0.00   0.0  0
 AKI  CONST_55   CBJ   CBK  CBL  CBG     0.00   0.0  0
 AKI  CONST_56   CBK   CBL  CBG  CBH     0.00   0.0  0
 AKI  CONST_57   CBK   CBJ  CBI  CBH     0.00   0.0  0
 AKI  CONST_58   CBL   CBG  CBH  CBI     0.00   0.0  0
 AKI  CONST_59   CBL   CBK  CBJ  CBI     0.00   0.0  0
 AKI  CONST_60   NBN   C4   N3   C2    180.00   0.0  0
 AKI  CONST_61   NBN   C4   C5   C6    180.00   0.0  0
 AKI  CONST_62   NBN   C4   C5   CAG     0.00   0.0  0
 AKI  CONST_63   CAZ   CAY  CAX  CAW   180.00   0.0  0
 AKI  CONST_64   CBB   CBC  CAX  CAW   180.00   0.0  0
 AKI  CONST_65   NBD   CBA  CAZ  CAY   180.00   0.0  0
 AKI  CONST_66   NBD   CBA  CBB  CBC   180.00   0.0  0
 AKI  CONST_67   CBI   CBH  CBG  NBF   180.00   0.0  0
 AKI  CONST_68   CBK   CBL  CBG  NBF   180.00   0.0  0
 AKI  CONST_69   H2    C2   N3   C4    180.00   0.0  0
 AKI  CONST_70   HAE   CAE  CAF  CAA   180.00   0.0  0
 AKI  CONST_71   HAF   CAF  CAA  CAB   180.00   0.0  0
 AKI  CONST_72   HAD   CAD  CAC  CAB   180.00   0.0  0
 AKI  CONST_73   HAA   CAA  CAB  CAC   180.00   0.0  0
 AKI  CONST_74   HAB   CAB  CAC  CAD   180.00   0.0  0
 AKI  CONST_75   HAM   CAM  CAL  CAH     0.00   0.0  0
 AKI  CONST_76   HAQ   CAQ  CAL  CAH     0.00   0.0  0
 AKI  CONST_77   HAN   CAN  CAM  CAL   180.00   0.0  0
 AKI  CONST_78   HAP   CAP  CAQ  CAL   180.00   0.0  0
 AKI  CONST_79   HAO   CAO  CAN  CAM   180.00   0.0  0
 AKI  CONST_80   HAZ   CAZ  CAY  CAX   180.00   0.0  0
 AKI  CONST_81   HBB   CBB  CBC  CAX   180.00   0.0  0
 AKI  CONST_82   HBC   CBC  CAX  CAY   180.00   0.0  0
 AKI  CONST_83   HAY   CAY  CAZ  CBA   180.00   0.0  0
 AKI  CONST_84   HBI   CBI  CBH  CBG   180.00   0.0  0
 AKI  CONST_85   HBK   CBK  CBL  CBG   180.00   0.0  0
 AKI  CONST_86   HBL   CBL  CBG  CBH   180.00   0.0  0
 AKI  CONST_87   HBJ   CBJ  CBI  CBH   180.00   0.0  0
 AKI  CONST_88   HBH   CBH  CBI  CBJ   180.00   0.0  0
 AKI  CONST_89   CAV   NBN  C4   N3      0.00   0.0  0
 AKI  CONST_90   CAV   NBN  C4   C5    180.00   0.0  0
 AKI  CONST_95   HNBN  NBN  C4   N3    180.00   0.0  0
 AKI  CONST_98   OBM   CBE  NBD  CBA     0.00   0.0  0
 AKI  CONST_99   OBM   CBE  NBF  CBG     0.00   0.0  0
 AKI  CONST_100  NBF   CBE  NBD  CBA   180.00   0.0  0
 AKI  CONST_101  CBG   NBF  CBE  NBD   180.00   0.0  0
 AKI  Var_01     CAY   CAX  CAW  CAV    88.58  30.0  2
 AKI  Var_02     CAW   CAV  NBN  C4   -155.70  30.0  1
 AKI  Var_03     NBN   CAV  CAW  CAX  -176.76  30.0  1

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
 AKI  plan-1  CAA   0.020
 AKI  plan-1  CAB   0.020
 AKI  plan-1  CAC   0.020
 AKI  plan-1  CAD   0.020
 AKI  plan-1  CAE   0.020
 AKI  plan-1  CAF   0.020
 AKI  plan-1  CAG   0.020
 AKI  plan-1  HAA   0.020
 AKI  plan-1  HAB   0.020
 AKI  plan-1  HAD   0.020
 AKI  plan-1  HAE   0.020
 AKI  plan-1  HAF   0.020
 AKI  plan-2  C4    0.020
 AKI  plan-2  CAV   0.020
 AKI  plan-2  NBN   0.020
 AKI  plan-2  HNBN  0.020
 AKI  plan-3  CAH   0.020
 AKI  plan-3  CAL   0.020
 AKI  plan-3  CAM   0.020
 AKI  plan-3  CAN   0.020
 AKI  plan-3  CAO   0.020
 AKI  plan-3  CAP   0.020
 AKI  plan-3  CAQ   0.020
 AKI  plan-3  HAM   0.020
 AKI  plan-3  HAN   0.020
 AKI  plan-3  HAO   0.020
 AKI  plan-3  HAP   0.020
 AKI  plan-3  HAQ   0.020
 AKI  plan-4  CAW   0.020
 AKI  plan-4  CAX   0.020
 AKI  plan-4  CAY   0.020
 AKI  plan-4  CAZ   0.020
 AKI  plan-4  CBA   0.020
 AKI  plan-4  CBB   0.020
 AKI  plan-4  CBC   0.020
 AKI  plan-4  NBD   0.020
 AKI  plan-4  HAY   0.020
 AKI  plan-4  HAZ   0.020
 AKI  plan-4  HBB   0.020
 AKI  plan-4  HBC   0.020
 AKI  plan-5  NBF   0.020
 AKI  plan-5  CBG   0.020
 AKI  plan-5  CBH   0.020
 AKI  plan-5  CBI   0.020
 AKI  plan-5  CBJ   0.020
 AKI  plan-5  CBK   0.020
 AKI  plan-5  CBL   0.020
 AKI  plan-5  HBH   0.020
 AKI  plan-5  HBI   0.020
 AKI  plan-5  HBJ   0.020
 AKI  plan-5  HBK   0.020
 AKI  plan-5  HBL   0.020
 AKI  plan-6  N1    0.020
 AKI  plan-6  C2    0.020
 AKI  plan-6  N3    0.020
 AKI  plan-6  C4    0.020
 AKI  plan-6  C5    0.020
 AKI  plan-6  C6    0.020
 AKI  plan-6  CAC   0.020
 AKI  plan-6  CAG   0.020
 AKI  plan-6  CAH   0.020
 AKI  plan-6  OAI   0.020
 AKI  plan-6  CAL   0.020
 AKI  plan-6  NBN   0.020
 AKI  plan-6  H2    0.020
 AKI  plan-7  CBA   0.020
 AKI  plan-7  NBD   0.020
 AKI  plan-7  CBE   0.020
 AKI  plan-7  NBF   0.020
 AKI  plan-7  CBG   0.020
 AKI  plan-7  OBM   0.020
 AKI  plan-7  HNBD  0.020
 AKI  plan-7  HNBF  0.020

