# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:36:44 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6
#
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
 78L  78L  ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide  ligand  74  44  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_78L
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
 78L  CAW  C  CH2   0  -0.304   11.7217   0.9141  -1.1911
 78L  CAX  C  CH2   0  -0.188   12.8976   1.8276  -0.9047
 78L  OAY  O  O2    0  -0.485   13.5612   1.4643   0.2860
 78L  CAZ  C  CH2   0  -0.184   12.6690   1.4676   1.3778
 78L  CBA  C  CH2   0  -0.313   11.4858   0.5481   1.1410
 78L  NAV  N  NT    0  -0.430   10.7919   0.9345  -0.0760
 78L  CAU  C  CH2   0  -0.293    9.6183   0.1311  -0.3391
 78L  CAT  C  CH2   0  -0.261    8.4762   0.4618   0.6136
 78L  NAR  N  NH1   0  -0.654    7.2897  -0.2642   0.2161
 78L  CAQ  C  C     0   0.530    6.2636  -0.5069   1.0486
 78L  OAS  O  O     0  -0.489    6.2537  -0.1519   2.2196
 78L  CAM  C  CR6   0  -0.038    5.1092  -1.2458   0.4523
 78L  CAL  C  CR16  0  -0.301    3.8416  -1.0223   0.9726
 78L  CAA  C  CR6   0  -0.035    2.7219  -1.6517   0.4347
 78L  CAG  C  C     0   0.306    1.4094  -1.3526   1.0877
 78L  OAP  O  O     0  -0.404    1.4104  -1.2385   2.3025
 78L  CAN  C  CR16  0  -0.272    5.2606  -2.1752  -0.5737
 78L  CAO  C  CR16  0  -0.311    4.1546  -2.8353  -1.0805
 78L  CAB  C  CR6   0   0.136    2.8745  -2.5716  -0.6035
 78L  CAC  C  CH2   0  -0.553    1.6850  -3.2281  -1.2274
 78L  CAD  C  CH2   0  -0.524    0.8157  -2.1918  -1.9287
 78L  CAE  C  CR6   0   0.137   -0.0880  -1.3887  -1.0297
 78L  CAH  C  CR16  0  -0.407   -1.2805  -0.9684  -1.5985
 78L  CAF  C  CR6   0  -0.098    0.1753  -1.0721   0.3186
 78L  CAK  C  CR16  0  -0.250   -0.8186  -0.3758   1.0274
 78L  CAJ  C  CR16  0  -0.328   -1.9944   0.0448   0.4559
 78L  CAI  C  CR6   0   0.406   -2.2404  -0.2349  -0.8951
 78L  NBB  N  NH1   0  -0.779   -3.3840   0.1521  -1.5342
 78L  CBC  C  CR6   0   0.130   -4.3940   0.9439  -0.9785
 78L  CBD  C  CR16  0  -0.325   -5.6950   0.4697  -0.8673
 78L  CBH  C  CR6   0   0.542   -4.1427   2.2559  -0.5873
 78L  FBI  F  F     0  -0.294   -2.9065   2.7418  -0.7194
 78L  CBG  C  CR16  0  -0.575   -5.1263   3.0711  -0.0703
 78L  CBF  C  CR6   0   0.528   -6.4019   2.5564   0.0362
 78L  FBJ  F  F     0  -0.297   -7.3711   3.3303   0.5337
 78L  CBE  C  CR6   0   0.178   -6.7180   1.2664  -0.3682
 78L  NBK  N  NH1   0  -0.766   -8.0377   0.8018  -0.2645
 78L  CBL  C  C     0   0.544   -8.3725  -0.3205   0.4311
 78L  OBN  O  O     0  -0.449   -7.5551  -1.0070   1.0151
 78L  CBM  C  CR5   0  -0.323   -9.8043  -0.6679   0.4346
 78L  SBR  S  S2    0   0.247  -10.9604  -0.0396  -0.6800
 78L  CBQ  C  CR15  0  -0.447  -12.2222  -0.9356   0.0386
 78L  CBP  C  CR15  0  -0.173  -11.7789  -1.6929   1.0830
 78L  CBO  C  CR15  0  -0.183  -10.3903  -1.5440   1.3066
 78L  H1   H  HCH2  0   0.243   11.2153   1.2676  -2.0924
 78L  H2   H  HCH2  0   0.199   12.0889  -0.1050  -1.4023
 78L  H3   H  HCH2  0   0.237   13.6239   1.7679  -1.7163
 78L  H4   H  HCH2  0   0.200   12.5414   2.8659  -0.8447
 78L  H5   H  HCH2  0   0.236   13.2257   1.1386   2.2565
 78L  H6   H  HCH2  0   0.200   12.3017   2.4853   1.5721
 78L  H7   H  HCH2  0   0.200   11.8321  -0.4990   1.0932
 78L  H8   H  HCH2  0   0.245   10.8170   0.6249   2.0007
 78L  H10  H  HCH2  0   0.240    9.2888   0.3487  -1.3600
 78L  H11  H  HCH2  0   0.208    9.8314  -0.9502  -0.2995
 78L  H12  H  HCH2  0   0.246    8.7210   0.1831   1.6381
 78L  H13  H  HCH2  0   0.237    8.3002   1.5419   0.6023
 78L  H14  H  HNH1  0   0.405    7.1470  -0.4020  -0.7720
 78L  H15  H  HCR6  0   0.263    3.7209  -0.3242   1.7903
 78L  H16  H  HCR6  0   0.265    6.2398  -2.4105  -0.9713
 78L  H17  H  HCR6  0   0.262    4.2844  -3.5673  -1.8678
 78L  H18  H  HCH2  0   0.273    2.0211  -3.9631  -1.9590
 78L  H19  H  HCH2  0   0.263    1.0957  -3.7748  -0.4857
 78L  H20  H  HCH2  0   0.267    1.4564  -1.5118  -2.4997
 78L  H21  H  HCH2  0   0.268    0.1893  -2.6975  -2.6650
 78L  H22  H  HCR6  0   0.262   -1.4815  -1.2272  -2.6324
 78L  H23  H  HCR6  0   0.264   -0.6495  -0.1431   2.0695
 78L  H24  H  HCR6  0   0.267   -2.7212   0.5672   1.0631
 78L  H25  H  HNH1  0   0.409   -3.5773  -0.2653  -2.4312
 78L  H26  H  HCR6  0   0.296   -5.9112  -0.5377  -1.1957
 78L  H27  H  HCR6  0   0.314   -4.9063   4.0854   0.2358
 78L  H28  H  HNH1  0   0.416   -8.7684   1.4407  -0.5420
 78L  H29  H  HCR5  0   0.310  -13.2246  -0.8674  -0.3553
 78L  H30  H  HCR5  0   0.278  -12.4210  -2.3361   1.6662
 78L  H31  H  HCR5  0   0.279   -9.8428  -2.0527   2.0867

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
 78L  CAW  NAV  single    1.452  0.020  1.452
 78L  CAW  CAX  single    1.516  0.020  1.516
 78L  NAV  CAU  single    1.446  0.020  1.446
 78L  NAV  CBA  single    1.453  0.020  1.453
 78L  CAU  CAT  single    1.524  0.020  1.524
 78L  CBA  CAZ  single    1.517  0.020  1.517
 78L  CAX  OAY  single    1.411  0.020  1.411
 78L  CAZ  OAY  single    1.410  0.020  1.410
 78L  CAT  NAR  single    1.447  0.020  1.447
 78L  OAS  CAQ  double    1.224  0.020  1.224
 78L  CAQ  NAR  single    1.343  0.020  1.343
 78L  CAQ  CAM  single    1.495  0.020  1.495
 78L  OAP  CAG  double    1.220  0.020  1.220
 78L  CAM  CAL  aromatic  1.388  0.020  1.388
 78L  CAM  CAN  aromatic  1.393  0.020  1.393
 78L  CAL  CAA  aromatic  1.393  0.020  1.393
 78L  CAN  CAO  aromatic  1.384  0.020  1.384
 78L  CAG  CAA  single    1.496  0.020  1.496
 78L  CAG  CAF  single    1.481  0.020  1.481
 78L  CAA  CAB  aromatic  1.395  0.020  1.395
 78L  CAO  CAB  aromatic  1.391  0.020  1.391
 78L  CAB  CAC  single    1.495  0.020  1.495
 78L  CAK  CAF  aromatic  1.405  0.020  1.405
 78L  CAK  CAJ  aromatic  1.373  0.020  1.373
 78L  CAF  CAE  aromatic  1.410  0.020  1.410
 78L  CAC  CAD  single    1.524  0.020  1.524
 78L  CAJ  CAI  aromatic  1.401  0.020  1.401
 78L  CAE  CAD  single    1.507  0.020  1.507
 78L  CAE  CAH  aromatic  1.386  0.020  1.386
 78L  CAI  CAH  aromatic  1.398  0.020  1.398
 78L  CAI  NBB  single    1.366  0.020  1.366
 78L  FBI  CBH  single    1.335  0.020  1.335
 78L  CBH  CBG  aromatic  1.378  0.020  1.378
 78L  CBH  CBC  aromatic  1.392  0.020  1.392
 78L  CBG  CBF  aromatic  1.380  0.020  1.380
 78L  NBB  CBC  single    1.398  0.020  1.398
 78L  CBC  CBD  aromatic  1.389  0.020  1.389
 78L  CBF  FBJ  single    1.336  0.020  1.336
 78L  CBF  CBE  aromatic  1.388  0.020  1.388
 78L  OBN  CBL  double    1.217  0.020  1.217
 78L  CBD  CBE  aromatic  1.389  0.020  1.389
 78L  CBE  NBK  single    1.403  0.020  1.403
 78L  CBL  NBK  single    1.362  0.020  1.362
 78L  CBL  CBM  single    1.473  0.020  1.473
 78L  SBR  CBM  aromatic  1.724  0.020  1.724
 78L  SBR  CBQ  aromatic  1.706  0.020  1.706
 78L  CBM  CBO  aromatic  1.368  0.020  1.368
 78L  CBQ  CBP  aromatic  1.364  0.020  1.364
 78L  CBO  CBP  aromatic  1.414  0.020  1.414
 78L  CAW  H1   single    0.970  0.020  1.090
 78L  CAW  H2   single    0.970  0.020  1.090
 78L  CAX  H3   single    0.970  0.020  1.090
 78L  CAX  H4   single    0.970  0.020  1.090
 78L  CAZ  H5   single    0.970  0.020  1.090
 78L  CAZ  H6   single    0.970  0.020  1.090
 78L  CBA  H7   single    0.970  0.020  1.090
 78L  CBA  H8   single    0.970  0.020  1.090
 78L  CAU  H10  single    0.970  0.020  1.090
 78L  CAU  H11  single    0.970  0.020  1.090
 78L  CAT  H12  single    0.970  0.020  1.090
 78L  CAT  H13  single    0.970  0.020  1.090
 78L  NAR  H14  single    0.860  0.020  1.020
 78L  CAL  H15  single    0.930  0.020  1.080
 78L  CAN  H16  single    0.930  0.020  1.080
 78L  CAO  H17  single    0.930  0.020  1.080
 78L  CAC  H18  single    0.970  0.020  1.090
 78L  CAC  H19  single    0.970  0.020  1.090
 78L  CAD  H20  single    0.970  0.020  1.090
 78L  CAD  H21  single    0.970  0.020  1.090
 78L  CAH  H22  single    0.930  0.020  1.080
 78L  CAK  H23  single    0.930  0.020  1.080
 78L  CAJ  H24  single    0.930  0.020  1.080
 78L  NBB  H25  single    0.860  0.020  1.020
 78L  CBD  H26  single    0.930  0.020  1.080
 78L  CBG  H27  single    0.930  0.020  1.080
 78L  NBK  H28  single    0.860  0.020  1.020
 78L  CBQ  H29  single    0.930  0.020  1.080
 78L  CBP  H30  single    0.930  0.020  1.080
 78L  CBO  H31  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
 78L  H2   CAW  H1   107.16  3.000
 78L  H2   CAW  NAV  111.90  3.000
 78L  H1   CAW  NAV  109.40  3.000
 78L  H2   CAW  CAX  109.54  3.000
 78L  H1   CAW  CAX  108.68  3.000
 78L  NAV  CAW  CAX  110.06  3.000
 78L  H4   CAX  H3   107.94  3.000
 78L  H4   CAX  OAY  110.47  3.000
 78L  H3   CAX  OAY  107.50  3.000
 78L  H4   CAX  CAW  109.15  3.000
 78L  H3   CAX  CAW  110.05  3.000
 78L  OAY  CAX  CAW  111.66  3.000
 78L  CAZ  OAY  CAX  110.81  3.000
 78L  H6   CAZ  H5   107.90  3.000
 78L  H6   CAZ  CBA  109.16  3.000
 78L  H5   CAZ  CBA  109.93  3.000
 78L  H6   CAZ  OAY  110.52  3.000
 78L  H5   CAZ  OAY  107.46  3.000
 78L  CBA  CAZ  OAY  111.79  3.000
 78L  H8   CBA  H7   107.03  3.000
 78L  H8   CBA  NAV  110.38  3.000
 78L  H7   CBA  NAV  111.45  3.000
 78L  H8   CBA  CAZ  108.19  3.000
 78L  H7   CBA  CAZ  109.69  3.000
 78L  NAV  CBA  CAZ  110.00  3.000
 78L  CAU  NAV  CBA  113.09  3.000
 78L  CBA  NAV  CAW  109.48  3.000
 78L  CAU  NAV  CAW  111.84  3.000
 78L  H11  CAU  H10  106.65  3.000
 78L  H11  CAU  CAT  109.58  3.000
 78L  H10  CAU  CAT  108.33  3.000
 78L  H11  CAU  NAV  112.41  3.000
 78L  H10  CAU  NAV  107.67  3.000
 78L  CAT  CAU  NAV  111.95  3.000
 78L  H13  CAT  H12  107.36  3.000
 78L  H13  CAT  NAR  111.13  3.000
 78L  H12  CAT  NAR  108.32  3.000
 78L  H13  CAT  CAU  109.16  3.000
 78L  H12  CAT  CAU  111.35  3.000
 78L  NAR  CAT  CAU  109.51  3.000
 78L  H14  NAR  CAQ  118.34  3.000
 78L  H14  NAR  CAT  117.01  3.000
 78L  CAQ  NAR  CAT  123.15  3.000
 78L  CAM  CAQ  OAS  121.26  3.000
 78L  CAM  CAQ  NAR  115.60  3.000
 78L  OAS  CAQ  NAR  123.14  3.000
 78L  CAN  CAM  CAL  118.87  3.000
 78L  CAN  CAM  CAQ  122.67  3.000
 78L  CAL  CAM  CAQ  118.43  3.000
 78L  H15  CAL  CAA  119.59  3.000
 78L  H15  CAL  CAM  119.28  3.000
 78L  CAA  CAL  CAM  121.10  3.000
 78L  CAB  CAA  CAG  123.53  3.000
 78L  CAB  CAA  CAL  119.83  3.000
 78L  CAG  CAA  CAL  116.52  3.000
 78L  CAF  CAG  OAP  120.00  3.000
 78L  CAF  CAG  CAA  122.84  3.000
 78L  OAP  CAG  CAA  116.90  3.000
 78L  H16  CAN  CAO  118.98  3.000
 78L  H16  CAN  CAM  120.93  3.000
 78L  CAO  CAN  CAM  120.07  3.000
 78L  H17  CAO  CAB  119.19  3.000
 78L  H17  CAO  CAN  119.52  3.000
 78L  CAB  CAO  CAN  121.28  3.000
 78L  CAC  CAB  CAO  120.38  3.000
 78L  CAC  CAB  CAA  120.86  3.000
 78L  CAO  CAB  CAA  118.73  3.000
 78L  H19  CAC  H18  106.52  3.000
 78L  H19  CAC  CAD  110.16  3.000
 78L  H18  CAC  CAD  109.01  3.000
 78L  H19  CAC  CAB  111.42  3.000
 78L  H18  CAC  CAB  109.32  3.000
 78L  CAD  CAC  CAB  110.32  3.000
 78L  H21  CAD  H20  105.77  3.000
 78L  H21  CAD  CAE  107.78  3.000
 78L  H20  CAD  CAE  109.33  3.000
 78L  H21  CAD  CAC  108.84  3.000
 78L  H20  CAD  CAC  109.18  3.000
 78L  CAE  CAD  CAC  115.48  3.000
 78L  CAF  CAE  CAH  119.01  3.000
 78L  CAH  CAE  CAD  115.64  3.000
 78L  CAF  CAE  CAD  125.33  3.000
 78L  H22  CAH  CAI  118.53  3.000
 78L  H22  CAH  CAE  118.57  3.000
 78L  CAI  CAH  CAE  122.90  3.000
 78L  CAK  CAF  CAE  117.48  3.000
 78L  CAE  CAF  CAG  127.58  3.000
 78L  CAK  CAF  CAG  114.91  3.000
 78L  H23  CAK  CAJ  117.98  3.000
 78L  H23  CAK  CAF  118.82  3.000
 78L  CAJ  CAK  CAF  123.19  3.000
 78L  H24  CAJ  CAI  121.31  3.000
 78L  H24  CAJ  CAK  119.31  3.000
 78L  CAI  CAJ  CAK  119.37  3.000
 78L  NBB  CAI  CAJ  122.78  3.000
 78L  NBB  CAI  CAH  119.22  3.000
 78L  CAJ  CAI  CAH  117.98  3.000
 78L  H25  NBB  CBC  116.72  3.000
 78L  H25  NBB  CAI  117.36  3.000
 78L  CBC  NBB  CAI  125.39  3.000
 78L  CBH  CBC  CBD  117.93  3.000
 78L  CBD  CBC  NBB  120.99  3.000
 78L  CBH  CBC  NBB  120.99  3.000
 78L  H26  CBD  CBE  119.74  3.000
 78L  H26  CBD  CBC  118.74  3.000
 78L  CBE  CBD  CBC  121.50  3.000
 78L  CBG  CBH  FBI  118.87  3.000
 78L  CBG  CBH  CBC  122.28  3.000
 78L  FBI  CBH  CBC  118.85  3.000
 78L  H27  CBG  CBF  121.05  3.000
 78L  H27  CBG  CBH  121.02  3.000
 78L  CBF  CBG  CBH  117.92  3.000
 78L  CBE  CBF  FBJ  118.78  3.000
 78L  CBE  CBF  CBG  122.32  3.000
 78L  FBJ  CBF  CBG  118.90  3.000
 78L  NBK  CBE  CBF  120.02  3.000
 78L  NBK  CBE  CBD  121.96  3.000
 78L  CBF  CBE  CBD  118.02  3.000
 78L  H28  NBK  CBL  118.94  3.000
 78L  H28  NBK  CBE  116.81  3.000
 78L  CBL  NBK  CBE  122.80  3.000
 78L  CBM  CBL  OBN  121.24  3.000
 78L  CBM  CBL  NBK  115.74  3.000
 78L  OBN  CBL  NBK  123.01  3.000
 78L  CBO  CBM  SBR  110.99  3.000
 78L  CBO  CBM  CBL  124.67  3.000
 78L  SBR  CBM  CBL  124.34  3.000
 78L  CBQ  SBR  CBM   91.85  3.000
 78L  H29  CBQ  CBP  128.05  3.000
 78L  H29  CBQ  SBR  120.00  3.000
 78L  CBP  CBQ  SBR  111.94  3.000
 78L  H30  CBP  CBO  124.13  3.000
 78L  H30  CBP  CBQ  123.43  3.000
 78L  CBO  CBP  CBQ  112.44  3.000
 78L  H31  CBO  CBP  124.20  3.000
 78L  H31  CBO  CBM  123.01  3.000
 78L  CBP  CBO  CBM  112.78  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
 78L  CONST_01  CAB  CAO  CAN  CAM     0.00   0.0  0
 78L  CONST_02  CAO  CAN  CAM  CAL     0.00   0.0  0
 78L  CONST_03  CAN  CAM  CAL  CAA     0.00   0.0  0
 78L  CONST_04  CAJ  CAI  CAH  CAE     0.00   0.0  0
 78L  CONST_05  CAK  CAJ  CAI  CAH     0.00   0.0  0
 78L  CONST_06  CAI  CAJ  CAK  CAF     0.00   0.0  0
 78L  CONST_07  CBF  CBG  CBH  CBC     0.00   0.0  0
 78L  CONST_08  CBF  CBE  CBD  CBC     0.00   0.0  0
 78L  CONST_09  CBG  CBH  CBC  CBD     0.00   0.0  0
 78L  CONST_10  CBG  CBF  CBE  CBD     0.00   0.0  0
 78L  CONST_11  CBE  CBF  CBG  CBH     0.00   0.0  0
 78L  CONST_12  CBE  CBD  CBC  CBH     0.00   0.0  0
 78L  CONST_13  CBP  CBQ  SBR  CBM     0.00   0.0  0
 78L  CONST_14  CBQ  CBP  CBO  CBM     0.00   0.0  0
 78L  CONST_15  CBP  CBO  CBM  SBR     0.00   0.0  0
 78L  CONST_16  CBO  CBP  CBQ  SBR     0.00   0.0  0
 78L  CONST_17  CBO  CBM  SBR  CBQ     0.00   0.0  0
 78L  CONST_18  CAA  CAL  CAM  CAQ   180.00   0.0  0
 78L  CONST_19  CAO  CAN  CAM  CAQ   180.00   0.0  0
 78L  CONST_20  NBB  CAI  CAH  CAE   180.00   0.0  0
 78L  CONST_21  NBB  CAI  CAJ  CAK   180.00   0.0  0
 78L  CONST_22  CBG  CBH  CBC  NBB   180.00   0.0  0
 78L  CONST_23  CBE  CBD  CBC  NBB   180.00   0.0  0
 78L  CONST_24  NBK  CBE  CBD  CBC   180.00   0.0  0
 78L  CONST_25  FBI  CBH  CBC  CBD   180.00   0.0  0
 78L  CONST_26  FBJ  CBF  CBE  CBD   180.00   0.0  0
 78L  CONST_27  FBJ  CBF  CBG  CBH   180.00   0.0  0
 78L  CONST_28  CBF  CBG  CBH  FBI   180.00   0.0  0
 78L  CONST_29  NBK  CBE  CBF  CBG   180.00   0.0  0
 78L  CONST_30  CBQ  SBR  CBM  CBL   180.00   0.0  0
 78L  CONST_31  CBP  CBO  CBM  CBL   180.00   0.0  0
 78L  CONST_32  H17  CAO  CAN  CAM   180.00   0.0  0
 78L  CONST_33  H16  CAN  CAM  CAL   180.00   0.0  0
 78L  CONST_34  H15  CAL  CAM  CAN   180.00   0.0  0
 78L  CONST_35  H24  CAJ  CAI  CAH   180.00   0.0  0
 78L  CONST_36  H22  CAH  CAI  CAJ   180.00   0.0  0
 78L  CONST_37  H23  CAK  CAJ  CAI   180.00   0.0  0
 78L  CONST_38  H27  CBG  CBH  CBC   180.00   0.0  0
 78L  CONST_39  H26  CBD  CBC  CBH   180.00   0.0  0
 78L  CONST_40  H29  CBQ  SBR  CBM   180.00   0.0  0
 78L  CONST_41  H30  CBP  CBO  CBM   180.00   0.0  0
 78L  CONST_42  H31  CBO  CBM  SBR   180.00   0.0  0
 78L  CONST_43  CBM  CBL  NBK  CBE   180.00   0.0  0
 78L  CONST_47  CAM  CAQ  NAR  CAT   180.00   0.0  0
 78L  CONST_48  OBN  CBL  NBK  CBE     0.00   0.0  0
 78L  CONST_49  H14  NAR  CAQ  CAM     0.00   0.0  0
 78L  CONST_50  OAS  CAQ  NAR  CAT     0.00   0.0  0
 78L  Var_01    CAZ  CBA  NAV  CAW    56.80  30.0  1
 78L  Var_02    CBA  NAV  CAW  CAX   -56.97  30.0  1
 78L  Var_03    CBA  CAZ  OAY  CAX    56.87  30.0  1
 78L  Var_04    NAV  CAW  CAX  OAY    57.44  30.0  1
 78L  Var_05    NAV  CBA  CAZ  OAY   -57.21  30.0  1
 78L  Var_06    CBC  NBB  CAI  CAH  -176.55  30.0  2
 78L  Var_07    CBH  CBC  NBB  CAI    63.32  30.0  2
 78L  Var_08    H3   CAX  OAY  CAZ  -177.72  30.0  1
 78L  Var_09    CAT  CAU  NAV  CAW  -163.20  30.0  3
 78L  Var_10    CAL  CAM  CAQ  NAR  -151.18  30.0  2
 78L  Var_11    SBR  CBM  CBL  NBK    17.21  30.0  2
 78L  Var_12    NAR  CAT  CAU  NAV   173.94  30.0  3
 78L  Var_13    CAQ  NAR  CAT  CAU   159.29  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
 78L  plan-1  CBL  0.020
 78L  plan-1  CBM  0.020
 78L  plan-1  SBR  0.020
 78L  plan-1  CBQ  0.020
 78L  plan-1  CBP  0.020
 78L  plan-1  CBO  0.020
 78L  plan-1  H29  0.020
 78L  plan-1  H30  0.020
 78L  plan-1  H31  0.020
 78L  plan-2  CAQ  0.020
 78L  plan-2  CAM  0.020
 78L  plan-2  CAL  0.020
 78L  plan-2  CAA  0.020
 78L  plan-2  CAG  0.020
 78L  plan-2  CAN  0.020
 78L  plan-2  CAO  0.020
 78L  plan-2  CAB  0.020
 78L  plan-2  CAC  0.020
 78L  plan-2  H15  0.020
 78L  plan-2  H16  0.020
 78L  plan-2  H17  0.020
 78L  plan-3  CAG  0.020
 78L  plan-3  CAD  0.020
 78L  plan-3  CAE  0.020
 78L  plan-3  CAH  0.020
 78L  plan-3  CAF  0.020
 78L  plan-3  CAK  0.020
 78L  plan-3  CAJ  0.020
 78L  plan-3  CAI  0.020
 78L  plan-3  NBB  0.020
 78L  plan-3  H22  0.020
 78L  plan-3  H23  0.020
 78L  plan-3  H24  0.020
 78L  plan-4  NBB  0.020
 78L  plan-4  CBC  0.020
 78L  plan-4  CBD  0.020
 78L  plan-4  CBH  0.020
 78L  plan-4  FBI  0.020
 78L  plan-4  CBG  0.020
 78L  plan-4  CBF  0.020
 78L  plan-4  FBJ  0.020
 78L  plan-4  CBE  0.020
 78L  plan-4  NBK  0.020
 78L  plan-4  H26  0.020
 78L  plan-4  H27  0.020
 78L  plan-5  CAT  0.020
 78L  plan-5  NAR  0.020
 78L  plan-5  CAQ  0.020
 78L  plan-5  OAS  0.020
 78L  plan-5  CAM  0.020
 78L  plan-5  H14  0.020
 78L  plan-6  CBE  0.020
 78L  plan-6  NBK  0.020
 78L  plan-6  CBL  0.020
 78L  plan-6  OBN  0.020
 78L  plan-6  CBM  0.020
 78L  plan-6  H28  0.020
 78L  plan-7  CAA  0.020
 78L  plan-7  CAG  0.020
 78L  plan-7  OAP  0.020
 78L  plan-7  CAF  0.020

