# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 04:05:35 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S](=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4ccc(c5cccc(c45)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c2)c6c1cccc6[S]([O-])(=O)=O
#
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
 F2H  F2H  4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate  ligand  80  58  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F2H
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
 F2H  OAN  O  OS     0  -0.721   -7.3597  -2.3227   2.1146
 F2H  SCE  S  S      0   1.429   -8.6672  -2.5055   1.4714
 F2H  OAH  O  OS     0  -0.743   -8.6063  -3.0009   0.0720
 F2H  OAI  O  OS    -1  -0.720   -9.5966  -3.3038   2.2831
 F2H  CBW  C  CR6    0  -0.324   -9.4067  -0.8596   1.3376
 F2H  CCA  C  CR66   0   0.179   -8.8986   0.2237   0.5404
 F2H  CAX  C  CR16   0  -0.263  -10.5559  -0.7081   2.0677
 F2H  CAR  C  CR16   0  -0.231  -11.2765   0.4925   2.0590
 F2H  CBD  C  CR16   0  -0.330  -10.8404   1.5402   1.3095
 F2H  CBY  C  CR66   0   0.140   -9.6546   1.4485   0.5377
 F2H  CBU  C  CR6    0  -0.300   -9.2116   2.5672  -0.2250
 F2H  SCC  S  S      0   1.420  -10.1101   4.1317  -0.2637
 F2H  OAL  O  OS     0  -0.729   -9.3303   5.0014  -1.1587
 F2H  OAE  O  OS    -1  -0.750  -11.4453   3.8042  -0.7928
 F2H  OAD  O  OS     0  -0.750  -10.1298   4.6090   1.1297
 F2H  CBB  C  CR16   0  -0.285   -8.0703   2.4826  -0.9687
 F2H  CAZ  C  CR16   0  -0.265   -7.3338   1.2976  -0.9827
 F2H  CBS  C  CR6    0   0.245   -7.7056   0.1977  -0.2539
 F2H  NBJ  N  NH1    0  -0.782   -6.8468  -0.9141  -0.3488
 F2H  CBM  C  C      0   0.524   -5.5701  -0.8663   0.0985
 F2H  OAB  O  O      0  -0.471   -5.0878   0.1329   0.6075
 F2H  CBQ  C  CR6    0  -0.029   -4.7280  -2.0850  -0.1342
 F2H  CBF  C  CR16   0  -0.327   -3.3499  -1.8826  -0.1441
 F2H  CAV  C  CR16   0  -0.316   -5.2444  -3.3647  -0.3203
 F2H  CAP  C  CR16   0  -0.239   -4.3744  -4.4255  -0.5224
 F2H  CAT  C  CR16   0  -0.331   -3.0057  -4.2221  -0.5655
 F2H  CBO  C  CR6    0   0.389   -2.4811  -2.9434  -0.3816
 F2H  NBH  N  NH1    0  -0.788   -1.0905  -2.7966  -0.3965
 F2H  CBL  C  C      0   0.718   -0.4045  -1.7041  -0.8565
 F2H  OAA  O  O      0  -0.491   -0.9419  -0.6973  -1.2784
 F2H  NBI  N  NH1    0  -0.787    0.9543  -1.8704  -0.7916
 F2H  CBP  C  CR6    0   0.395    1.9097  -0.8998  -1.1088
 F2H  CBG  C  CR16   0  -0.372    3.0989  -0.9032  -0.3856
 F2H  CAU  C  CR16   0  -0.295    1.7380   0.0356  -2.1305
 F2H  CAQ  C  CR16   0  -0.242    2.7392   0.9595  -2.3860
 F2H  CAW  C  CR16   0  -0.305    3.9231   0.9561  -1.6652
 F2H  CBR  C  CR6    0  -0.025    4.1120   0.0057  -0.6659
 F2H  CBN  C  C      0   0.533    5.3417  -0.0418   0.1817
 F2H  OAC  O  O      0  -0.467    5.3294  -0.5655   1.2831
 F2H  NBK  N  NH1    0  -0.800    6.4335   0.5562  -0.3560
 F2H  CBT  C  CR6    0   0.280    7.6676   0.6172   0.3031
 F2H  CCB  C  CR66   0   0.154    8.8749   0.0869  -0.2611
 F2H  CBX  C  CR6    0  -0.317    8.9764  -0.6381  -1.4998
 F2H  SCF  S  S      0   1.420    7.5861  -1.1465  -2.5480
 F2H  OAO  O  OS     0  -0.718    8.1798  -1.8551  -3.6895
 F2H  OAK  O  OS    -1  -0.719    6.7384  -2.0003  -1.7069
 F2H  OAJ  O  OS     0  -0.739    6.9402   0.1229  -2.9736
 F2H  CAY  C  CR16   0  -0.262   10.1975  -1.0478  -1.9661
 F2H  CAS  C  CR16   0  -0.229   11.3784  -0.7766  -1.2631
 F2H  CBE  C  CR16   0  -0.332   11.3258  -0.1236  -0.0714
 F2H  CBZ  C  CR66   0   0.143   10.0913   0.3145   0.4723
 F2H  CBV  C  CR6    0  -0.306   10.0554   0.9668   1.7378
 F2H  SCD  S  S      0   1.420   11.5396   1.2546   2.7203
 F2H  OAM  O  OS     0  -0.751   12.1060  -0.0798   2.9827
 F2H  OAG  O  OS    -1  -0.751   12.4039   2.1059   1.8842
 F2H  OAF  O  OS     0  -0.731   11.0709   1.9312   3.9405
 F2H  CBC  C  CR16   0  -0.281    8.8686   1.4084   2.2487
 F2H  CBA  C  CR16   0  -0.284    7.6896   1.2498   1.5201
 F2H  H1   H  HCR6   0   0.281  -10.9251  -1.5295   2.6630
 F2H  H2   H  HCR6   0   0.266  -12.1815   0.5774   2.6451
 F2H  H3   H  HCR6   0   0.262  -11.4176   2.4497   1.3143
 F2H  H4   H  HCR6   0   0.276   -7.7311   3.3193  -1.5614
 F2H  H5   H  HCR6   0   0.270   -6.4470   1.2399  -1.5989
 F2H  H6   H  HNH1   0   0.422   -7.2706  -1.8040  -0.5874
 F2H  H7   H  HCR6   0   0.270   -2.9656  -0.8920   0.0391
 F2H  H8   H  HCR6   0   0.258   -6.3062  -3.5607  -0.2803
 F2H  H9   H  HCR6   0   0.264   -4.7668  -5.4251  -0.6548
 F2H  H10  H  HCR6   0   0.274   -2.3403  -5.0586  -0.7429
 F2H  H11  H  HNH1   0   0.412   -0.5669  -3.6418  -0.2257
 F2H  H12  H  HNH1   0   0.412    1.3031  -2.6589  -0.2679
 F2H  H13  H  HCR6   0   0.269    3.2357  -1.6232   0.4120
 F2H  H14  H  HCR6   0   0.274    0.8394   0.0476  -2.7266
 F2H  H15  H  HCR6   0   0.264    2.5922   1.6929  -3.1677
 F2H  H16  H  HCR6   0   0.255    4.6714   1.7077  -1.8743
 F2H  H17  H  HNH1   0   0.426    6.4496   0.6808  -1.3702
 F2H  H18  H  HCR6   0   0.281   10.2608  -1.5942  -2.8950
 F2H  H19  H  HCR6   0   0.266   12.3278  -1.0981  -1.6684
 F2H  H20  H  HCR6   0   0.262   12.2484   0.0616   0.4531
 F2H  H21  H  HCR6   0   0.275    8.8315   1.9087   3.2055
 F2H  H22  H  HCR6   0   0.271    6.7728   1.6660   1.9137

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
 F2H  CAW  CAQ  aromatic  1.386  0.020  1.386
 F2H  CAW  CBR  aromatic  1.392  0.020  1.392
 F2H  OAC  CBN  double    1.220  0.020  1.220
 F2H  CAQ  CAU  aromatic  1.386  0.020  1.386
 F2H  CBN  CBR  single    1.494  0.020  1.494
 F2H  CBN  NBK  single    1.356  0.020  1.356
 F2H  OAO  SCF  deloc     1.469  0.020  1.469
 F2H  CBR  CBG  aromatic  1.390  0.020  1.390
 F2H  CAU  CBP  aromatic  1.396  0.020  1.396
 F2H  NBK  CBT  single    1.400  0.020  1.400
 F2H  CBA  CBT  aromatic  1.372  0.020  1.372
 F2H  CBA  CBC  aromatic  1.395  0.020  1.395
 F2H  CBT  CCB  aromatic  1.434  0.020  1.434
 F2H  CBG  CBP  aromatic  1.392  0.020  1.392
 F2H  CBC  CBV  aromatic  1.365  0.020  1.365
 F2H  CBP  NBI  single    1.398  0.020  1.398
 F2H  OAF  SCD  deloc     1.472  0.020  1.472
 F2H  SCF  OAJ  deloc     1.486  0.020  1.486
 F2H  SCF  CBX  single    1.814  0.020  1.814
 F2H  SCF  OAK  deloc     1.468  0.020  1.468
 F2H  OAM  SCD  deloc     1.473  0.020  1.473
 F2H  CCB  CBX  aromatic  1.439  0.020  1.439
 F2H  CCB  CBZ  aromatic  1.438  0.020  1.438
 F2H  CBV  CBZ  aromatic  1.424  0.020  1.424
 F2H  CBV  SCD  single    1.803  0.020  1.803
 F2H  CBX  CAY  aromatic  1.370  0.020  1.370
 F2H  CBZ  CBE  aromatic  1.418  0.020  1.418
 F2H  OAL  SCC  deloc     1.472  0.020  1.472
 F2H  SCD  OAG  deloc     1.473  0.020  1.473
 F2H  CAY  CAS  aromatic  1.401  0.020  1.401
 F2H  OAA  CBL  double    1.217  0.020  1.217
 F2H  CBE  CAS  aromatic  1.360  0.020  1.360
 F2H  NBI  CBL  single    1.370  0.020  1.370
 F2H  CAR  CBD  aromatic  1.360  0.020  1.360
 F2H  CAR  CAX  aromatic  1.400  0.020  1.400
 F2H  CBD  CBY  aromatic  1.418  0.020  1.418
 F2H  CAX  CBW  aromatic  1.370  0.020  1.370
 F2H  CBL  NBH  single    1.370  0.020  1.370
 F2H  OAH  SCE  deloc     1.486  0.020  1.486
 F2H  SCC  CBU  single    1.805  0.020  1.805
 F2H  SCC  OAD  deloc     1.473  0.020  1.473
 F2H  SCC  OAE  deloc     1.473  0.020  1.473
 F2H  CBW  CCA  aromatic  1.438  0.020  1.438
 F2H  CBW  SCE  single    1.809  0.020  1.809
 F2H  CBY  CBU  aromatic  1.425  0.020  1.425
 F2H  CBY  CCA  aromatic  1.439  0.020  1.439
 F2H  OAN  SCE  deloc     1.469  0.020  1.469
 F2H  CBU  CBB  aromatic  1.365  0.020  1.365
 F2H  CCA  CBS  aromatic  1.433  0.020  1.433
 F2H  SCE  OAI  deloc     1.470  0.020  1.470
 F2H  NBH  CBO  single    1.398  0.020  1.398
 F2H  CBB  CAZ  aromatic  1.395  0.020  1.395
 F2H  CBS  CAZ  aromatic  1.371  0.020  1.371
 F2H  CBS  NBJ  single    1.408  0.020  1.408
 F2H  NBJ  CBM  single    1.354  0.020  1.354
 F2H  CBO  CBF  aromatic  1.392  0.020  1.392
 F2H  CBO  CAT  aromatic  1.394  0.020  1.394
 F2H  CBF  CBQ  aromatic  1.393  0.020  1.393
 F2H  CBM  CBQ  single    1.500  0.020  1.500
 F2H  CBM  OAB  double    1.221  0.020  1.221
 F2H  CAT  CAP  aromatic  1.384  0.020  1.384
 F2H  CBQ  CAV  aromatic  1.392  0.020  1.392
 F2H  CAV  CAP  aromatic  1.387  0.020  1.387
 F2H  CAX  H1   single    0.930  0.020  1.080
 F2H  CAR  H2   single    0.930  0.020  1.080
 F2H  CBD  H3   single    0.930  0.020  1.080
 F2H  CBB  H4   single    0.930  0.020  1.080
 F2H  CAZ  H5   single    0.930  0.020  1.080
 F2H  NBJ  H6   single    0.860  0.020  1.020
 F2H  CBF  H7   single    0.930  0.020  1.080
 F2H  CAV  H8   single    0.930  0.020  1.080
 F2H  CAP  H9   single    0.930  0.020  1.080
 F2H  CAT  H10  single    0.930  0.020  1.080
 F2H  NBH  H11  single    0.860  0.020  1.020
 F2H  NBI  H12  single    0.860  0.020  1.020
 F2H  CBG  H13  single    0.930  0.020  1.080
 F2H  CAU  H14  single    0.930  0.020  1.080
 F2H  CAQ  H15  single    0.930  0.020  1.080
 F2H  CAW  H16  single    0.930  0.020  1.080
 F2H  NBK  H17  single    0.890  0.020  1.040
 F2H  CAY  H18  single    0.930  0.020  1.080
 F2H  CAS  H19  single    0.930  0.020  1.080
 F2H  CBE  H20  single    0.930  0.020  1.080
 F2H  CBC  H21  single    0.930  0.020  1.080
 F2H  CBA  H22  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
 F2H  CBW  SCE  OAI  106.05  3.000
 F2H  OAI  SCE  OAH  111.41  3.000
 F2H  CBW  SCE  OAH  104.50  3.000
 F2H  OAI  SCE  OAN  112.88  3.000
 F2H  CBW  SCE  OAN  106.44  3.000
 F2H  OAH  SCE  OAN  114.68  3.000
 F2H  CAX  CBW  CCA  120.57  3.000
 F2H  CCA  CBW  SCE  125.59  3.000
 F2H  CAX  CBW  SCE  113.83  3.000
 F2H  CBS  CCA  CBY  116.84  3.000
 F2H  CBS  CCA  CBW  125.99  3.000
 F2H  CBY  CCA  CBW  117.17  3.000
 F2H  H1   CAX  CAR  118.67  3.000
 F2H  H1   CAX  CBW  119.78  3.000
 F2H  CAR  CAX  CBW  121.55  3.000
 F2H  H2   CAR  CBD  120.43  3.000
 F2H  H2   CAR  CAX  119.64  3.000
 F2H  CBD  CAR  CAX  119.93  3.000
 F2H  H3   CBD  CBY  120.34  3.000
 F2H  H3   CBD  CAR  118.43  3.000
 F2H  CBY  CBD  CAR  121.22  3.000
 F2H  CBU  CBY  CBD  120.05  3.000
 F2H  CBU  CBY  CCA  120.39  3.000
 F2H  CBD  CBY  CCA  119.56  3.000
 F2H  CBB  CBU  SCC  117.29  3.000
 F2H  CBB  CBU  CBY  120.20  3.000
 F2H  SCC  CBU  CBY  122.51  3.000
 F2H  OAD  SCC  OAE  113.56  3.000
 F2H  OAE  SCC  OAL  113.16  3.000
 F2H  OAD  SCC  OAL  113.01  3.000
 F2H  OAE  SCC  CBU  105.44  3.000
 F2H  OAD  SCC  CBU  105.50  3.000
 F2H  OAL  SCC  CBU  105.16  3.000
 F2H  H4   CBB  CAZ  119.12  3.000
 F2H  H4   CBB  CBU  120.90  3.000
 F2H  CAZ  CBB  CBU  119.97  3.000
 F2H  H5   CAZ  CBS  118.85  3.000
 F2H  H5   CAZ  CBB  118.94  3.000
 F2H  CBS  CAZ  CBB  122.20  3.000
 F2H  NBJ  CBS  CAZ  115.61  3.000
 F2H  NBJ  CBS  CCA  124.00  3.000
 F2H  CAZ  CBS  CCA  120.38  3.000
 F2H  H6   NBJ  CBM  120.19  3.000
 F2H  H6   NBJ  CBS  116.99  3.000
 F2H  CBM  NBJ  CBS  121.67  3.000
 F2H  CBQ  CBM  OAB  120.53  3.000
 F2H  OAB  CBM  NBJ  122.64  3.000
 F2H  CBQ  CBM  NBJ  116.72  3.000
 F2H  CAV  CBQ  CBF  119.97  3.000
 F2H  CAV  CBQ  CBM  124.01  3.000
 F2H  CBF  CBQ  CBM  116.02  3.000
 F2H  H7   CBF  CBO  120.45  3.000
 F2H  H7   CBF  CBQ  119.01  3.000
 F2H  CBO  CBF  CBQ  120.54  3.000
 F2H  H8   CAV  CAP  118.90  3.000
 F2H  H8   CAV  CBQ  121.75  3.000
 F2H  CAP  CAV  CBQ  119.33  3.000
 F2H  H9   CAP  CAT  119.38  3.000
 F2H  H9   CAP  CAV  119.80  3.000
 F2H  CAT  CAP  CAV  120.82  3.000
 F2H  H10  CAT  CBO  119.90  3.000
 F2H  H10  CAT  CAP  119.92  3.000
 F2H  CBO  CAT  CAP  120.18  3.000
 F2H  NBH  CBO  CAT  117.97  3.000
 F2H  CAT  CBO  CBF  119.12  3.000
 F2H  NBH  CBO  CBF  122.87  3.000
 F2H  H11  NBH  CBL  117.72  3.000
 F2H  H11  NBH  CBO  115.24  3.000
 F2H  CBL  NBH  CBO  125.83  3.000
 F2H  NBI  CBL  OAA  123.69  3.000
 F2H  NBI  CBL  NBH  112.57  3.000
 F2H  OAA  CBL  NBH  123.73  3.000
 F2H  H12  NBI  CBP  115.09  3.000
 F2H  H12  NBI  CBL  117.53  3.000
 F2H  CBP  NBI  CBL  125.62  3.000
 F2H  CAU  CBP  CBG  119.15  3.000
 F2H  CBG  CBP  NBI  117.66  3.000
 F2H  CAU  CBP  NBI  123.17  3.000
 F2H  H13  CBG  CBR  119.42  3.000
 F2H  H13  CBG  CBP  119.48  3.000
 F2H  CBR  CBG  CBP  121.10  3.000
 F2H  H14  CAU  CAQ  119.51  3.000
 F2H  H14  CAU  CBP  120.97  3.000
 F2H  CAQ  CAU  CBP  119.52  3.000
 F2H  H15  CAQ  CAW  119.57  3.000
 F2H  H15  CAQ  CAU  119.13  3.000
 F2H  CAW  CAQ  CAU  121.30  3.000
 F2H  H16  CAW  CBR  121.31  3.000
 F2H  H16  CAW  CAQ  119.27  3.000
 F2H  CBR  CAW  CAQ  119.40  3.000
 F2H  CBN  CBR  CAW  122.72  3.000
 F2H  CBN  CBR  CBG  117.70  3.000
 F2H  CAW  CBR  CBG  119.50  3.000
 F2H  NBK  CBN  OAC  123.75  3.000
 F2H  NBK  CBN  CBR  115.07  3.000
 F2H  OAC  CBN  CBR  121.17  3.000
 F2H  H17  NBK  CBT  116.61  3.000
 F2H  H17  NBK  CBN  117.38  3.000
 F2H  CBT  NBK  CBN  122.83  3.000
 F2H  CBA  CBT  CCB  120.39  3.000
 F2H  CCB  CBT  NBK  122.72  3.000
 F2H  CBA  CBT  NBK  116.86  3.000
 F2H  CBZ  CCB  CBX  117.32  3.000
 F2H  CBZ  CCB  CBT  116.93  3.000
 F2H  CBX  CCB  CBT  125.75  3.000
 F2H  CAY  CBX  SCF  113.75  3.000
 F2H  CAY  CBX  CCB  120.44  3.000
 F2H  SCF  CBX  CCB  125.78  3.000
 F2H  OAJ  SCF  OAK  114.19  3.000
 F2H  OAK  SCF  OAO  113.46  3.000
 F2H  OAJ  SCF  OAO  111.42  3.000
 F2H  OAK  SCF  CBX  105.93  3.000
 F2H  OAJ  SCF  CBX  105.02  3.000
 F2H  OAO  SCF  CBX  105.93  3.000
 F2H  H18  CAY  CAS  118.71  3.000
 F2H  H18  CAY  CBX  119.78  3.000
 F2H  CAS  CAY  CBX  121.52  3.000
 F2H  H19  CAS  CBE  120.35  3.000
 F2H  H19  CAS  CAY  119.64  3.000
 F2H  CBE  CAS  CAY  120.01  3.000
 F2H  H20  CBE  CBZ  120.37  3.000
 F2H  H20  CBE  CAS  118.43  3.000
 F2H  CBZ  CBE  CAS  121.19  3.000
 F2H  CBV  CBZ  CBE  120.27  3.000
 F2H  CBE  CBZ  CCB  119.46  3.000
 F2H  CBV  CBZ  CCB  120.27  3.000
 F2H  CBC  CBV  SCD  117.38  3.000
 F2H  SCD  CBV  CBZ  122.45  3.000
 F2H  CBC  CBV  CBZ  120.17  3.000
 F2H  OAF  SCD  OAG  113.06  3.000
 F2H  OAG  SCD  OAM  113.51  3.000
 F2H  OAF  SCD  OAM  113.02  3.000
 F2H  OAG  SCD  CBV  105.42  3.000
 F2H  OAM  SCD  CBV  105.60  3.000
 F2H  OAF  SCD  CBV  105.25  3.000
 F2H  H21  CBC  CBA  119.09  3.000
 F2H  H21  CBC  CBV  120.73  3.000
 F2H  CBA  CBC  CBV  120.16  3.000
 F2H  H22  CBA  CBC  118.87  3.000
 F2H  H22  CBA  CBT  119.14  3.000
 F2H  CBC  CBA  CBT  121.96  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
 F2H  CONST_01   CBD  CAR  CAX  CBW     0.00   0.0  0
 F2H  CONST_02   CBD  CBY  CCA  CBW     0.00   0.0  0
 F2H  CONST_03   CBU  CBY  CCA  CBW   180.00   0.0  0
 F2H  CONST_04   CAZ  CBS  CCA  CBW   180.00   0.0  0
 F2H  CONST_05   CAR  CAX  CBW  CCA     0.00   0.0  0
 F2H  CONST_06   CAR  CBD  CBY  CCA     0.00   0.0  0
 F2H  CONST_07   CBB  CBU  CBY  CCA     0.00   0.0  0
 F2H  CONST_08   CBB  CAZ  CBS  CCA     0.00   0.0  0
 F2H  CONST_09   CBY  CBD  CAR  CAX     0.00   0.0  0
 F2H  CONST_10   CBY  CCA  CBW  CAX     0.00   0.0  0
 F2H  CONST_11   CBS  CCA  CBW  CAX   180.00   0.0  0
 F2H  CONST_12   CBU  CBY  CBD  CAR   180.00   0.0  0
 F2H  CONST_13   CBB  CBU  CBY  CBD   180.00   0.0  0
 F2H  CONST_14   CBS  CCA  CBY  CBD   180.00   0.0  0
 F2H  CONST_15   CAZ  CBB  CBU  CBY     0.00   0.0  0
 F2H  CONST_16   CAZ  CBS  CCA  CBY     0.00   0.0  0
 F2H  CONST_17   CBS  CCA  CBY  CBU     0.00   0.0  0
 F2H  CONST_18   CBS  CAZ  CBB  CBU     0.00   0.0  0
 F2H  CONST_19   CAT  CBO  CBF  CBQ     0.00   0.0  0
 F2H  CONST_20   CAT  CAP  CAV  CBQ     0.00   0.0  0
 F2H  CONST_21   CAP  CAT  CBO  CBF     0.00   0.0  0
 F2H  CONST_22   CAP  CAV  CBQ  CBF     0.00   0.0  0
 F2H  CONST_23   CBO  CBF  CBQ  CAV     0.00   0.0  0
 F2H  CONST_24   CBO  CAT  CAP  CAV     0.00   0.0  0
 F2H  CONST_25   CAW  CAQ  CAU  CBP     0.00   0.0  0
 F2H  CONST_26   CAW  CBR  CBG  CBP     0.00   0.0  0
 F2H  CONST_27   CAQ  CAW  CBR  CBG     0.00   0.0  0
 F2H  CONST_28   CAQ  CAU  CBP  CBG     0.00   0.0  0
 F2H  CONST_29   CBR  CAW  CAQ  CAU     0.00   0.0  0
 F2H  CONST_30   CBR  CBG  CBP  CAU     0.00   0.0  0
 F2H  CONST_31   CBV  CBC  CBA  CBT     0.00   0.0  0
 F2H  CONST_32   CAY  CBX  CCB  CBT   180.00   0.0  0
 F2H  CONST_33   CBV  CBZ  CCB  CBT     0.00   0.0  0
 F2H  CONST_34   CBE  CBZ  CCB  CBT   180.00   0.0  0
 F2H  CONST_35   CBC  CBA  CBT  CCB     0.00   0.0  0
 F2H  CONST_36   CAS  CAY  CBX  CCB     0.00   0.0  0
 F2H  CONST_37   CBC  CBV  CBZ  CCB     0.00   0.0  0
 F2H  CONST_38   CAS  CBE  CBZ  CCB     0.00   0.0  0
 F2H  CONST_39   CBA  CBT  CCB  CBX   180.00   0.0  0
 F2H  CONST_40   CBV  CBZ  CCB  CBX   180.00   0.0  0
 F2H  CONST_41   CBE  CBZ  CCB  CBX     0.00   0.0  0
 F2H  CONST_42   CBE  CAS  CAY  CBX     0.00   0.0  0
 F2H  CONST_43   CBZ  CCB  CBX  CAY     0.00   0.0  0
 F2H  CONST_44   CBZ  CBE  CAS  CAY     0.00   0.0  0
 F2H  CONST_45   CBV  CBZ  CBE  CAS   180.00   0.0  0
 F2H  CONST_46   CBC  CBV  CBZ  CBE   180.00   0.0  0
 F2H  CONST_47   CBA  CBT  CCB  CBZ     0.00   0.0  0
 F2H  CONST_48   CBA  CBC  CBV  CBZ     0.00   0.0  0
 F2H  CONST_49   CAR  CAX  CBW  SCE   180.00   0.0  0
 F2H  CONST_50   CBY  CCA  CBW  SCE   180.00   0.0  0
 F2H  CONST_51   CBS  CCA  CBW  SCE     0.00   0.0  0
 F2H  CONST_52   NBJ  CBS  CCA  CBW     0.00   0.0  0
 F2H  CONST_53   SCC  CBU  CBY  CCA   180.00   0.0  0
 F2H  CONST_54   SCC  CBU  CBY  CBD     0.00   0.0  0
 F2H  CONST_55   NBJ  CBS  CCA  CBY   180.00   0.0  0
 F2H  CONST_56   CAZ  CBB  CBU  SCC   180.00   0.0  0
 F2H  CONST_57   NBJ  CBS  CAZ  CBB   180.00   0.0  0
 F2H  CONST_58   CBO  CBF  CBQ  CBM   180.00   0.0  0
 F2H  CONST_59   CAP  CAV  CBQ  CBM   180.00   0.0  0
 F2H  CONST_60   NBH  CBO  CBF  CBQ   180.00   0.0  0
 F2H  CONST_61   NBH  CBO  CAT  CAP   180.00   0.0  0
 F2H  CONST_62   CAQ  CAU  CBP  NBI   180.00   0.0  0
 F2H  CONST_63   CBR  CBG  CBP  NBI   180.00   0.0  0
 F2H  CONST_64   CBN  CBR  CBG  CBP   180.00   0.0  0
 F2H  CONST_65   CBN  CBR  CAW  CAQ   180.00   0.0  0
 F2H  CONST_66   CBC  CBA  CBT  NBK   180.00   0.0  0
 F2H  CONST_67   CBX  CCB  CBT  NBK     0.00   0.0  0
 F2H  CONST_68   CBZ  CCB  CBT  NBK   180.00   0.0  0
 F2H  CONST_69   SCF  CBX  CCB  CBT     0.00   0.0  0
 F2H  CONST_70   SCD  CBV  CBZ  CCB   180.00   0.0  0
 F2H  CONST_71   CBZ  CCB  CBX  SCF   180.00   0.0  0
 F2H  CONST_72   CAS  CAY  CBX  SCF   180.00   0.0  0
 F2H  CONST_73   SCD  CBV  CBZ  CBE     0.00   0.0  0
 F2H  CONST_74   CBA  CBC  CBV  SCD   180.00   0.0  0
 F2H  CONST_75   H2   CAR  CAX  CBW   180.00   0.0  0
 F2H  CONST_76   H1   CAX  CBW  CCA   180.00   0.0  0
 F2H  CONST_77   H3   CBD  CBY  CCA   180.00   0.0  0
 F2H  CONST_78   H5   CAZ  CBS  CCA   180.00   0.0  0
 F2H  CONST_79   H4   CBB  CBU  CBY   180.00   0.0  0
 F2H  CONST_80   H9   CAP  CAV  CBQ   180.00   0.0  0
 F2H  CONST_81   H10  CAT  CBO  CBF   180.00   0.0  0
 F2H  CONST_82   H8   CAV  CBQ  CBF   180.00   0.0  0
 F2H  CONST_83   H7   CBF  CBQ  CAV   180.00   0.0  0
 F2H  CONST_84   H15  CAQ  CAU  CBP   180.00   0.0  0
 F2H  CONST_85   H16  CAW  CBR  CBG   180.00   0.0  0
 F2H  CONST_86   H14  CAU  CBP  CBG   180.00   0.0  0
 F2H  CONST_87   H13  CBG  CBP  CAU   180.00   0.0  0
 F2H  CONST_88   H21  CBC  CBA  CBT   180.00   0.0  0
 F2H  CONST_89   H22  CBA  CBT  CCB   180.00   0.0  0
 F2H  CONST_90   H18  CAY  CBX  CCB   180.00   0.0  0
 F2H  CONST_91   H20  CBE  CBZ  CCB   180.00   0.0  0
 F2H  CONST_92   H19  CAS  CAY  CBX   180.00   0.0  0
 F2H  CONST_93   CBQ  CBM  NBJ  CBS   180.00   0.0  0
 F2H  CONST_94   CBT  NBK  CBN  CBR   180.00   0.0  0
 F2H  CONST_107  OAB  CBM  NBJ  CBS     0.00   0.0  0
 F2H  CONST_108  OAA  CBL  NBH  CBO     0.00   0.0  0
 F2H  CONST_109  CBP  NBI  CBL  OAA     0.00   0.0  0
 F2H  CONST_110  CBT  NBK  CBN  OAC     0.00   0.0  0
 F2H  CONST_111  NBI  CBL  NBH  CBO   180.00   0.0  0
 F2H  CONST_112  CBP  NBI  CBL  NBH   180.00   0.0  0
 F2H  Var_01     CAX  CBW  SCE  OAN  -116.05  30.0  3
 F2H  Var_02     OAL  SCC  CBU  CBY  -179.77  30.0  3
 F2H  Var_03     CBF  CBQ  CBM  NBJ   156.96  30.0  2
 F2H  Var_04     OAC  CBN  CBR  CBG   -20.22  30.0  2
 F2H  Var_05     OAO  SCF  CBX  CCB  -179.83  30.0  3
 F2H  Var_06     OAF  SCD  CBV  CBZ  -179.46  30.0  2

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
 F2H  plan-1  CBM  0.020
 F2H  plan-1  CBQ  0.020
 F2H  plan-1  CBF  0.020
 F2H  plan-1  CAV  0.020
 F2H  plan-1  CAP  0.020
 F2H  plan-1  CAT  0.020
 F2H  plan-1  CBO  0.020
 F2H  plan-1  NBH  0.020
 F2H  plan-1  H7   0.020
 F2H  plan-1  H8   0.020
 F2H  plan-1  H9   0.020
 F2H  plan-1  H10  0.020
 F2H  plan-2  NBI  0.020
 F2H  plan-2  CBP  0.020
 F2H  plan-2  CBG  0.020
 F2H  plan-2  CAU  0.020
 F2H  plan-2  CAQ  0.020
 F2H  plan-2  CAW  0.020
 F2H  plan-2  CBR  0.020
 F2H  plan-2  CBN  0.020
 F2H  plan-2  H13  0.020
 F2H  plan-2  H14  0.020
 F2H  plan-2  H15  0.020
 F2H  plan-2  H16  0.020
 F2H  plan-3  SCE  0.020
 F2H  plan-3  CBW  0.020
 F2H  plan-3  CCA  0.020
 F2H  plan-3  CAX  0.020
 F2H  plan-3  CAR  0.020
 F2H  plan-3  CBD  0.020
 F2H  plan-3  CBY  0.020
 F2H  plan-3  CBU  0.020
 F2H  plan-3  SCC  0.020
 F2H  plan-3  CBB  0.020
 F2H  plan-3  CAZ  0.020
 F2H  plan-3  CBS  0.020
 F2H  plan-3  NBJ  0.020
 F2H  plan-3  H1   0.020
 F2H  plan-3  H2   0.020
 F2H  plan-3  H3   0.020
 F2H  plan-3  H4   0.020
 F2H  plan-3  H5   0.020
 F2H  plan-4  NBK  0.020
 F2H  plan-4  CBT  0.020
 F2H  plan-4  CCB  0.020
 F2H  plan-4  CBX  0.020
 F2H  plan-4  SCF  0.020
 F2H  plan-4  CAY  0.020
 F2H  plan-4  CAS  0.020
 F2H  plan-4  CBE  0.020
 F2H  plan-4  CBZ  0.020
 F2H  plan-4  CBV  0.020
 F2H  plan-4  SCD  0.020
 F2H  plan-4  CBC  0.020
 F2H  plan-4  CBA  0.020
 F2H  plan-4  H18  0.020
 F2H  plan-4  H19  0.020
 F2H  plan-4  H20  0.020
 F2H  plan-4  H21  0.020
 F2H  plan-4  H22  0.020
 F2H  plan-5  CBS  0.020
 F2H  plan-5  NBJ  0.020
 F2H  plan-5  CBM  0.020
 F2H  plan-5  OAB  0.020
 F2H  plan-5  CBQ  0.020
 F2H  plan-5  H6   0.020
 F2H  plan-6  CBO  0.020
 F2H  plan-6  NBH  0.020
 F2H  plan-6  CBL  0.020
 F2H  plan-6  OAA  0.020
 F2H  plan-6  NBI  0.020
 F2H  plan-6  CBP  0.020
 F2H  plan-6  H11  0.020
 F2H  plan-6  H12  0.020
 F2H  plan-7  CBR  0.020
 F2H  plan-7  CBN  0.020
 F2H  plan-7  OAC  0.020
 F2H  plan-7  NBK  0.020
 F2H  plan-7  CBT  0.020
 F2H  plan-7  H17  0.020

