# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  8 17:24:11 2021
#   Inital geometry file: a 236 line input string
#   Ligand name: 4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
#
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
 F8W  F8W  '4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid'  ligand  101  51  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F8W
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
 F8W  CAD  C  CR16  0  -0.404  48.8120  22.4451  25.3322
 F8W  CAE  C  CR6   0   0.325  48.7235  21.8395  26.5747
 F8W  OAH  O  OH1   0  -0.676  48.1255  20.6400  26.6838
 F8W  CAF  C  CR6   0   0.305  49.2474  22.4903  27.7005
 F8W  OAG  O  OH1   0  -0.631  49.0604  21.8755  28.8941
 F8W  CAA  C  CR16  0  -0.422  49.8938  23.7085  27.5488
 F8W  CAB  C  CR16  0  -0.214  50.0058  24.2954  26.2956
 F8W  CAC  C  CR6   0  -0.083  49.4397  23.6833  25.1823
 F8W  CAI  C  C     0   0.537  49.5028  24.3975  23.8693
 F8W  OAK  O  O     0  -0.405  50.3238  25.2821  23.6629
 F8W  NAJ  N  NH1   0  -0.705  48.5782  24.0434  22.9588
 F8W  CAL  C  CH2   0  -0.296  48.3728  24.7657  21.7141
 F8W  CAM  C  CH2   0  -0.439  49.3510  24.4126  20.6018
 F8W  CAN  C  CH2   0  -0.326  49.3064  22.9405  20.1994
 F8W  NAO  N  NH1   0  -0.623  50.0993  22.0687  21.0428
 F8W  CAP  C  CH2   0  -0.326  51.5253  22.2978  20.8836
 F8W  CAQ  C  CH2   0  -0.457  52.3710  21.4971  21.8605
 F8W  CAR  C  CH2   0  -0.483  52.1658  21.9370  23.3056
 F8W  CAS  C  CH2   0  -0.251  53.1385  21.2744  24.2663
 F8W  NAT  N  NH1   0  -0.650  52.8774  21.7305  25.6160
 F8W  CAU  C  C     0   0.501  53.4773  21.1984  26.6942
 F8W  OAX  O  O     0  -0.337  54.4163  20.4233  26.6053
 F8W  CAV  C  CH2   0  -0.608  52.9645  21.6772  28.0360
 F8W  CAW  C  CT    0   0.196  52.5672  20.5788  29.0298
 F8W  CBW  C  C     0   0.571  51.7268  19.4815  28.3711
 F8W  OBY  O  OH1   0  -0.555  51.3993  18.5690  29.2629
 F8W  OBX  O  O     0  -0.546  51.4060  19.4544  27.2124
 F8W  OAY  O  OH1   0  -0.647  51.7753  21.2269  30.0026
 F8W  CAZ  C  CH2   0  -0.610  53.8357  19.8970  29.6213
 F8W  CBA  C  C     0   0.523  53.5933  19.0346  30.8473
 F8W  OBD  O  O     0  -0.557  52.9945  19.4839  31.8329
 F8W  NBB  N  NH1   0  -0.571  54.1043  17.8009  30.8300
 F8W  CBC  C  CH2   0  -0.282  53.9343  16.8613  31.9278
 F8W  CBE  C  CH2   0  -0.428  52.5826  16.1460  31.9454
 F8W  CBF  C  CH2   0  -0.425  52.4116  15.3227  33.2243
 F8W  CBG  C  CH2   0  -0.196  51.0463  14.6472  33.4203
 F8W  NBH  N  NH1   0  -0.614  50.9762  13.2836  32.9152
 F8W  CBI  C  CH2   0  -0.336  51.0630  13.1016  31.4849
 F8W  CBJ  C  CH2   0  -0.476  49.9904  13.7727  30.6307
 F8W  CBK  C  CH2   0  -0.334  50.2019  13.4776  29.1560
 F8W  NBL  N  NH1   0  -0.621  51.4829  13.9706  28.7097
 F8W  CBM  C  C     0   0.563  51.7175  15.2604  28.4707
 F8W  OBO  O  O     0  -0.581  50.8129  16.0931  28.4403
 F8W  CBN  C  CR6   0  -0.018  53.1333  15.6691  28.2558
 F8W  CBT  C  CR16  0  -0.426  54.1880  15.0336  28.9192
 F8W  CBS  C  CR6   0   0.281  55.4913  15.4688  28.7579
 F8W  OBU  O  OH1   0  -0.548  56.4774  14.8354  29.4222
 F8W  CBR  C  CR6   0   0.338  55.7512  16.5623  27.9182
 F8W  OBV  O  OH1   0  -0.578  57.0407  16.9300  27.8118
 F8W  CBQ  C  CR16  0  -0.464  54.7045  17.1955  27.2661
 F8W  CBP  C  CR16  0  -0.241  53.4013  16.7549  27.4322
 F8W  H1   H  HCR6  0   0.265  48.4029  21.9146  24.4824
 F8W  H2   H  HOH1  0   0.483  48.2450  20.3019  27.5805
 F8W  H3   H  HOH1  0   0.494  49.8229  22.0079  29.4783
 F8W  H4   H  HCR6  0   0.257  50.2959  24.2131  28.4189
 F8W  H5   H  HCR6  0   0.267  50.5033  25.2494  26.1978
 F8W  H6   H  HNH1  0   0.407  47.8308  23.4401  23.2505
 F8W  H7   H  HCH2  0   0.200  48.4062  25.8425  21.8999
 F8W  H8   H  HCH2  0   0.243  47.3569  24.5364  21.3915
 F8W  H9   H  HCH2  0   0.221  50.3679  24.7157  20.8665
 F8W  H10  H  HCH2  0   0.256  49.0752  25.0267  19.7390
 F8W  H11  H  HCH2  0   0.251  48.2676  22.5914  20.1813
 F8W  H12  H  HCH2  0   0.167  49.6649  22.8318  19.1722
 F8W  H13  H  HNH1  0   0.340  49.8268  22.2022  22.0079
 F8W  H15  H  HCH2  0   0.262  51.7980  22.0158  19.8619
 F8W  H16  H  HCH2  0   0.197  51.8036  23.3567  20.9941
 F8W  H17  H  HCH2  0   0.266  52.1482  20.4306  21.7602
 F8W  H18  H  HCH2  0   0.238  53.4216  21.6236  21.5828
 F8W  H19  H  HCH2  0   0.228  52.2731  23.0255  23.3813
 F8W  H20  H  HCH2  0   0.284  51.1464  21.6974  23.6261
 F8W  H21  H  HCH2  0   0.210  53.0343  20.1866  24.2151
 F8W  H22  H  HCH2  0   0.222  54.1634  21.5118  23.9734
 F8W  H23  H  HNH1  0   0.393  52.0547  22.2936  25.7578
 F8W  H24  H  HCH2  0   0.271  53.7525  22.2741  28.5015
 F8W  H25  H  HCH2  0   0.283  52.1108  22.3494  27.9062
 F8W  H26  H  HOH1  0   0.460  51.0686  17.7492  28.8501
 F8W  H27  H  HOH1  0   0.459  51.9363  20.7951  30.8731
 F8W  H28  H  HCH2  0   0.326  54.3386  19.3266  28.8389
 F8W  H29  H  HCH2  0   0.277  54.5254  20.6912  29.9185
 F8W  H30  H  HNH1  0   0.414  54.5032  17.4582  29.9705
 F8W  H31  H  HCH2  0   0.231  54.7401  16.1298  31.8588
 F8W  H32  H  HCH2  0   0.234  54.0809  17.4014  32.8636
 F8W  H33  H  HCH2  0   0.212  51.7779  16.8817  31.8860
 F8W  H34  H  HCH2  0   0.250  52.5033  15.5199  31.0513
 F8W  H35  H  HCH2  0   0.249  53.1961  14.5628  33.2948
 F8W  H36  H  HCH2  0   0.148  52.5697  15.9986  34.0694
 F8W  H37  H  HCH2  0   0.268  50.8505  14.5732  34.4921
 F8W  H38  H  HCH2  0   0.087  50.2630  15.3109  33.0201
 F8W  H39  H  HNH1  0   0.341  50.1152  12.8665  33.2451
 F8W  H41  H  HCH2  0   0.265  51.0346  12.0241  31.2942
 F8W  H42  H  HCH2  0   0.204  52.0534  13.4323  31.1592
 F8W  H43  H  HCH2  0   0.231  49.9688  14.8540  30.7959
 F8W  H44  H  HCH2  0   0.267  49.0015  13.4007  30.9133
 F8W  H45  H  HCH2  0   0.252  49.4047  13.9102  28.5519
 F8W  H46  H  HCH2  0   0.289  50.1861  12.4020  28.9767
 F8W  H47  H  HNH1  0   0.398  52.2326  13.3179  28.6332
 F8W  H48  H  HCR6  0   0.216  54.0110  14.2022  29.5988
 F8W  H49  H  HOH1  0   0.446  57.3306  15.2522  29.2501
 F8W  H50  H  HOH1  0   0.501  57.1371  17.6962  27.2345
 F8W  H51  H  HCR6  0   0.258  54.9051  18.0504  26.6304
 F8W  H52  H  HCR6  0   0.268  52.6005  17.2607  26.9091

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
 F8W  CAM  CAN  single    1.527  0.020  1.527
 F8W  CAM  CAL  single    1.523  0.020  1.523
 F8W  CAN  NAO  single    1.449  0.020  1.449
 F8W  CAL  NAJ  single    1.454  0.020  1.454
 F8W  NAO  CAP  single    1.453  0.020  1.453
 F8W  NAJ  CAI  single    1.345  0.020  1.345
 F8W  CAP  CAQ  single    1.520  0.020  1.520
 F8W  OAK  CAI  double    1.224  0.020  1.224
 F8W  CAI  CAC  single    1.496  0.020  1.496
 F8W  CAQ  CAR  single    1.524  0.020  1.524
 F8W  CAC  CAD  aromatic  1.396  0.020  1.396
 F8W  CAC  CAB  aromatic  1.391  0.020  1.391
 F8W  CAR  CAS  single    1.519  0.020  1.519
 F8W  CAD  CAE  aromatic  1.385  0.020  1.385
 F8W  CAB  CAA  aromatic  1.388  0.020  1.388
 F8W  CAS  NAT  single    1.448  0.020  1.448
 F8W  CAE  OAH  single    1.345  0.020  1.345
 F8W  CAE  CAF  aromatic  1.402  0.020  1.402
 F8W  CAA  CAF  aromatic  1.387  0.020  1.387
 F8W  CAF  OAG  single    1.356  0.020  1.356
 F8W  NAT  CAU  single    1.344  0.020  1.344
 F8W  CAU  OAX  double    1.221  0.020  1.221
 F8W  CAU  CAV  single    1.514  0.020  1.514
 F8W  OBX  CBW  double    1.203  0.020  1.203
 F8W  OBU  CBS  single    1.347  0.020  1.347
 F8W  OBV  CBR  single    1.345  0.020  1.345
 F8W  CBS  CBR  aromatic  1.403  0.020  1.403
 F8W  CBS  CBT  aromatic  1.383  0.020  1.383
 F8W  CBW  CAW  single    1.531  0.020  1.531
 F8W  CBW  OBY  single    1.317  0.020  1.317
 F8W  CAV  CAW  single    1.534  0.020  1.534
 F8W  CBR  CBQ  aromatic  1.386  0.020  1.386
 F8W  CBT  CBN  aromatic  1.399  0.020  1.399
 F8W  CAZ  CAW  single    1.557  0.020  1.557
 F8W  CAZ  CBA  single    1.518  0.020  1.518
 F8W  NBB  CBC  single    1.455  0.020  1.455
 F8W  NBB  CBA  single    1.335  0.020  1.335
 F8W  CBQ  CBP  aromatic  1.386  0.020  1.386
 F8W  CAW  OAY  single    1.412  0.020  1.412
 F8W  CBN  CBP  aromatic  1.389  0.020  1.389
 F8W  CBN  CBM  single    1.489  0.020  1.489
 F8W  CBC  CBE  single    1.529  0.020  1.529
 F8W  CBA  OBD  double    1.238  0.020  1.238
 F8W  NBL  CBM  single    1.333  0.020  1.333
 F8W  NBL  CBK  single    1.443  0.020  1.443
 F8W  CBM  OBO  double    1.230  0.020  1.230
 F8W  CBK  CBJ  single    1.519  0.020  1.519
 F8W  CBE  CBF  single    1.531  0.020  1.531
 F8W  CBF  CBG  single    1.536  0.020  1.536
 F8W  CBJ  CBI  single    1.527  0.020  1.527
 F8W  CBI  NBH  single    1.445  0.020  1.445
 F8W  CBG  NBH  single    1.456  0.020  1.456
 F8W  CAD  H1   single    0.930  0.020  1.080
 F8W  OAH  H2   single    0.850  0.020  0.980
 F8W  OAG  H3   single    0.850  0.020  0.980
 F8W  CAA  H4   single    0.930  0.020  1.080
 F8W  CAB  H5   single    0.930  0.020  1.080
 F8W  NAJ  H6   single    0.860  0.020  1.020
 F8W  CAL  H7   single    0.970  0.020  1.090
 F8W  CAL  H8   single    0.970  0.020  1.090
 F8W  CAM  H9   single    0.970  0.020  1.090
 F8W  CAM  H10  single    0.970  0.020  1.090
 F8W  CAN  H11  single    0.970  0.020  1.090
 F8W  CAN  H12  single    0.970  0.020  1.090
 F8W  NAO  H13  single    0.890  0.020  1.040
 F8W  CAP  H15  single    0.970  0.020  1.090
 F8W  CAP  H16  single    0.970  0.020  1.090
 F8W  CAQ  H17  single    0.970  0.020  1.090
 F8W  CAQ  H18  single    0.970  0.020  1.090
 F8W  CAR  H19  single    0.970  0.020  1.090
 F8W  CAR  H20  single    0.970  0.020  1.090
 F8W  CAS  H21  single    0.970  0.020  1.090
 F8W  CAS  H22  single    0.970  0.020  1.090
 F8W  NAT  H23  single    0.860  0.020  1.020
 F8W  CAV  H24  single    0.970  0.020  1.090
 F8W  CAV  H25  single    0.970  0.020  1.090
 F8W  OBY  H26  single    0.850  0.020  0.980
 F8W  OAY  H27  single    0.850  0.020  0.980
 F8W  CAZ  H28  single    0.970  0.020  1.090
 F8W  CAZ  H29  single    0.970  0.020  1.090
 F8W  NBB  H30  single    0.860  0.020  1.020
 F8W  CBC  H31  single    0.970  0.020  1.090
 F8W  CBC  H32  single    0.970  0.020  1.090
 F8W  CBE  H33  single    0.970  0.020  1.090
 F8W  CBE  H34  single    0.970  0.020  1.090
 F8W  CBF  H35  single    0.970  0.020  1.090
 F8W  CBF  H36  single    0.970  0.020  1.090
 F8W  CBG  H37  single    0.970  0.020  1.090
 F8W  CBG  H38  single    0.970  0.020  1.090
 F8W  NBH  H39  single    0.890  0.020  1.040
 F8W  CBI  H41  single    0.970  0.020  1.090
 F8W  CBI  H42  single    0.970  0.020  1.090
 F8W  CBJ  H43  single    0.970  0.020  1.090
 F8W  CBJ  H44  single    0.970  0.020  1.090
 F8W  CBK  H45  single    0.970  0.020  1.090
 F8W  CBK  H46  single    0.970  0.020  1.090
 F8W  NBL  H47  single    0.860  0.020  1.020
 F8W  CBT  H48  single    0.930  0.020  1.080
 F8W  OBU  H49  single    0.850  0.020  0.980
 F8W  OBV  H50  single    0.850  0.020  0.980
 F8W  CBQ  H51  single    0.930  0.020  1.080
 F8W  CBP  H52  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
 F8W  H1   CAD  CAC  121.36  3.000
 F8W  H1   CAD  CAE  117.77  3.000
 F8W  CAC  CAD  CAE  120.85  3.000
 F8W  CAF  CAE  OAH  121.00  3.000
 F8W  CAF  CAE  CAD  119.57  3.000
 F8W  OAH  CAE  CAD  119.42  3.000
 F8W  H2   OAH  CAE  109.42  3.000
 F8W  CAA  CAF  OAG  123.97  3.000
 F8W  OAG  CAF  CAE  116.43  3.000
 F8W  CAA  CAF  CAE  119.60  3.000
 F8W  H3   OAG  CAF  111.11  3.000
 F8W  H4   CAA  CAB  119.87  3.000
 F8W  H4   CAA  CAF  119.62  3.000
 F8W  CAB  CAA  CAF  120.50  3.000
 F8W  H5   CAB  CAC  120.23  3.000
 F8W  H5   CAB  CAA  119.49  3.000
 F8W  CAC  CAB  CAA  120.24  3.000
 F8W  CAI  CAC  CAB  118.37  3.000
 F8W  CAB  CAC  CAD  119.16  3.000
 F8W  CAI  CAC  CAD  122.45  3.000
 F8W  NAJ  CAI  OAK  122.48  3.000
 F8W  OAK  CAI  CAC  121.41  3.000
 F8W  NAJ  CAI  CAC  116.06  3.000
 F8W  H6   NAJ  CAL  116.25  3.000
 F8W  H6   NAJ  CAI  118.25  3.000
 F8W  CAL  NAJ  CAI  123.09  3.000
 F8W  H8   CAL  H7   106.62  3.000
 F8W  H8   CAL  CAM  109.49  3.000
 F8W  H7   CAL  CAM  109.44  3.000
 F8W  H8   CAL  NAJ  106.29  3.000
 F8W  H7   CAL  NAJ  109.85  3.000
 F8W  CAM  CAL  NAJ  114.80  3.000
 F8W  H10  CAM  H9   105.65  3.000
 F8W  H10  CAM  CAN  109.02  3.000
 F8W  H9   CAM  CAN  110.99  3.000
 F8W  H10  CAM  CAL  106.49  3.000
 F8W  H9   CAM  CAL  110.87  3.000
 F8W  CAN  CAM  CAL  113.41  3.000
 F8W  H12  CAN  H11  105.29  3.000
 F8W  H12  CAN  NAO  107.91  3.000
 F8W  H11  CAN  NAO  109.67  3.000
 F8W  H12  CAN  CAM  109.50  3.000
 F8W  H11  CAN  CAM  109.83  3.000
 F8W  NAO  CAN  CAM  114.25  3.000
 F8W  H13  NAO  CAP  110.37  3.000
 F8W  H13  NAO  CAN  109.17  3.000
 F8W  CAP  NAO  CAN  112.23  3.000
 F8W  H16  CAP  H15  106.18  3.000
 F8W  H16  CAP  CAQ  107.56  3.000
 F8W  H15  CAP  CAQ  109.01  3.000
 F8W  H16  CAP  NAO  112.89  3.000
 F8W  H15  CAP  NAO  107.83  3.000
 F8W  CAQ  CAP  NAO  113.11  3.000
 F8W  H18  CAQ  H17  106.55  3.000
 F8W  H18  CAQ  CAR  109.67  3.000
 F8W  H17  CAQ  CAR  109.93  3.000
 F8W  H18  CAQ  CAP  108.07  3.000
 F8W  H17  CAQ  CAP  109.95  3.000
 F8W  CAR  CAQ  CAP  112.48  3.000
 F8W  H20  CAR  H19  106.74  3.000
 F8W  H20  CAR  CAS  108.39  3.000
 F8W  H19  CAR  CAS  109.07  3.000
 F8W  H20  CAR  CAQ  109.85  3.000
 F8W  H19  CAR  CAQ  109.80  3.000
 F8W  CAS  CAR  CAQ  112.79  3.000
 F8W  H22  CAS  H21  107.04  3.000
 F8W  H22  CAS  NAT  110.53  3.000
 F8W  H21  CAS  NAT  109.86  3.000
 F8W  H22  CAS  CAR  109.66  3.000
 F8W  H21  CAS  CAR  110.06  3.000
 F8W  NAT  CAS  CAR  109.66  3.000
 F8W  H23  NAT  CAU  118.24  3.000
 F8W  H23  NAT  CAS  117.04  3.000
 F8W  CAU  NAT  CAS  122.86  3.000
 F8W  CAV  CAU  OAX  121.72  3.000
 F8W  CAV  CAU  NAT  115.76  3.000
 F8W  OAX  CAU  NAT  122.44  3.000
 F8W  H25  CAV  H24  106.12  3.000
 F8W  H25  CAV  CAW  108.34  3.000
 F8W  H24  CAV  CAW  107.58  3.000
 F8W  H25  CAV  CAU  110.69  3.000
 F8W  H24  CAV  CAU  107.82  3.000
 F8W  CAW  CAV  CAU  115.82  3.000
 F8W  CAZ  CAW  OAY  113.34  3.000
 F8W  OAY  CAW  CBW  108.51  3.000
 F8W  CAZ  CAW  CBW  107.27  3.000
 F8W  OAY  CAW  CAV  105.25  3.000
 F8W  CAZ  CAW  CAV  110.41  3.000
 F8W  CBW  CAW  CAV  112.13  3.000
 F8W  OBX  CBW  OBY  124.78  3.000
 F8W  OBY  CBW  CAW  109.98  3.000
 F8W  OBX  CBW  CAW  125.25  3.000
 F8W  H26  OBY  CBW  112.33  3.000
 F8W  H27  OAY  CAW  108.43  3.000
 F8W  H29  CAZ  H28  106.51  3.000
 F8W  H29  CAZ  CBA  107.10  3.000
 F8W  H28  CAZ  CBA  110.83  3.000
 F8W  H29  CAZ  CAW  107.41  3.000
 F8W  H28  CAZ  CAW  109.39  3.000
 F8W  CBA  CAZ  CAW  115.17  3.000
 F8W  NBB  CBA  OBD  122.06  3.000
 F8W  OBD  CBA  CAZ  120.93  3.000
 F8W  NBB  CBA  CAZ  116.95  3.000
 F8W  H30  NBB  CBC  118.05  3.000
 F8W  H30  NBB  CBA  118.48  3.000
 F8W  CBC  NBB  CBA  122.83  3.000
 F8W  H32  CBC  H31  106.69  3.000
 F8W  H32  CBC  CBE  109.92  3.000
 F8W  H31  CBC  CBE  109.88  3.000
 F8W  H32  CBC  NBB  108.18  3.000
 F8W  H31  CBC  NBB  107.40  3.000
 F8W  CBE  CBC  NBB  114.46  3.000
 F8W  H34  CBE  H33  106.72  3.000
 F8W  H34  CBE  CBF  111.52  3.000
 F8W  H33  CBE  CBF  109.00  3.000
 F8W  H34  CBE  CBC  108.80  3.000
 F8W  H33  CBE  CBC  109.60  3.000
 F8W  CBF  CBE  CBC  111.09  3.000
 F8W  H36  CBF  H35  106.01  3.000
 F8W  H36  CBF  CBG  107.56  3.000
 F8W  H35  CBF  CBG  108.88  3.000
 F8W  H36  CBF  CBE  107.29  3.000
 F8W  H35  CBF  CBE  110.32  3.000
 F8W  CBG  CBF  CBE  116.26  3.000
 F8W  H38  CBG  H37  105.65  3.000
 F8W  H38  CBG  NBH  113.83  3.000
 F8W  H37  CBG  NBH  105.57  3.000
 F8W  H38  CBG  CBF  108.70  3.000
 F8W  H37  CBG  CBF  108.32  3.000
 F8W  NBH  CBG  CBF  114.24  3.000
 F8W  H39  NBH  CBI  108.78  3.000
 F8W  H39  NBH  CBG  108.30  3.000
 F8W  CBI  NBH  CBG  117.30  3.000
 F8W  H42  CBI  H41  105.62  3.000
 F8W  H42  CBI  CBJ  109.67  3.000
 F8W  H41  CBI  CBJ  108.48  3.000
 F8W  H42  CBI  NBH  108.13  3.000
 F8W  H41  CBI  NBH  107.16  3.000
 F8W  CBJ  CBI  NBH  117.16  3.000
 F8W  H44  CBJ  H43  106.21  3.000
 F8W  H44  CBJ  CBK  108.11  3.000
 F8W  H43  CBJ  CBK  109.97  3.000
 F8W  H44  CBJ  CBI  109.95  3.000
 F8W  H43  CBJ  CBI  111.34  3.000
 F8W  CBK  CBJ  CBI  111.10  3.000
 F8W  H46  CBK  H45  106.84  3.000
 F8W  H46  CBK  NBL  107.39  3.000
 F8W  H45  CBK  NBL  110.01  3.000
 F8W  H46  CBK  CBJ  110.45  3.000
 F8W  H45  CBK  CBJ  111.06  3.000
 F8W  NBL  CBK  CBJ  110.95  3.000
 F8W  H47  NBL  CBM  119.17  3.000
 F8W  H47  NBL  CBK  117.88  3.000
 F8W  CBM  NBL  CBK  122.84  3.000
 F8W  CBN  CBM  OBO  120.66  3.000
 F8W  OBO  CBM  NBL  122.02  3.000
 F8W  CBN  CBM  NBL  117.32  3.000
 F8W  CBP  CBN  CBT  119.40  3.000
 F8W  CBP  CBN  CBM  118.92  3.000
 F8W  CBT  CBN  CBM  121.58  3.000
 F8W  H48  CBT  CBS  117.79  3.000
 F8W  H48  CBT  CBN  121.38  3.000
 F8W  CBS  CBT  CBN  120.81  3.000
 F8W  CBR  CBS  OBU  121.73  3.000
 F8W  CBR  CBS  CBT  119.31  3.000
 F8W  OBU  CBS  CBT  118.96  3.000
 F8W  H49  OBU  CBS  110.86  3.000
 F8W  CBQ  CBR  OBV  124.18  3.000
 F8W  CBQ  CBR  CBS  119.84  3.000
 F8W  OBV  CBR  CBS  115.98  3.000
 F8W  H50  OBV  CBR  111.13  3.000
 F8W  H51  CBQ  CBP  119.67  3.000
 F8W  H51  CBQ  CBR  119.76  3.000
 F8W  CBP  CBQ  CBR  120.56  3.000
 F8W  H52  CBP  CBQ  119.31  3.000
 F8W  H52  CBP  CBN  120.61  3.000
 F8W  CBQ  CBP  CBN  120.08  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
 F8W  CONST_01  CAA  CAB  CAC  CAD     0.00   0.0  0
 F8W  CONST_02  CAA  CAF  CAE  CAD     0.00   0.0  0
 F8W  CONST_03  CAB  CAC  CAD  CAE     0.00   0.0  0
 F8W  CONST_04  CAB  CAA  CAF  CAE     0.00   0.0  0
 F8W  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 F8W  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 F8W  CONST_07  CBR  CBS  CBT  CBN     0.00   0.0  0
 F8W  CONST_08  CBR  CBQ  CBP  CBN     0.00   0.0  0
 F8W  CONST_09  CBQ  CBR  CBS  CBT     0.00   0.0  0
 F8W  CONST_10  CBQ  CBP  CBN  CBT     0.00   0.0  0
 F8W  CONST_11  CBP  CBQ  CBR  CBS     0.00   0.0  0
 F8W  CONST_12  CBP  CBN  CBT  CBS     0.00   0.0  0
 F8W  CONST_13  OAG  CAF  CAE  CAD   180.00   0.0  0
 F8W  CONST_14  CAI  CAC  CAD  CAE   180.00   0.0  0
 F8W  CONST_15  CAC  CAD  CAE  OAH   180.00   0.0  0
 F8W  CONST_16  CAA  CAF  CAE  OAH   180.00   0.0  0
 F8W  CONST_17  CAB  CAA  CAF  OAG   180.00   0.0  0
 F8W  CONST_18  CAI  CAC  CAB  CAA   180.00   0.0  0
 F8W  CONST_19  CBS  CBT  CBN  CBM   180.00   0.0  0
 F8W  CONST_20  CBQ  CBP  CBN  CBM   180.00   0.0  0
 F8W  CONST_21  OBU  CBS  CBT  CBN   180.00   0.0  0
 F8W  CONST_22  OBV  CBR  CBS  CBT   180.00   0.0  0
 F8W  CONST_23  CBQ  CBR  CBS  OBU   180.00   0.0  0
 F8W  CONST_24  CBP  CBQ  CBR  OBV   180.00   0.0  0
 F8W  CONST_25  H5   CAB  CAC  CAD   180.00   0.0  0
 F8W  CONST_26  H4   CAA  CAF  CAE   180.00   0.0  0
 F8W  CONST_27  H1   CAD  CAE  CAF   180.00   0.0  0
 F8W  CONST_28  H51  CBQ  CBP  CBN   180.00   0.0  0
 F8W  CONST_29  H52  CBP  CBN  CBT   180.00   0.0  0
 F8W  CONST_30  H48  CBT  CBS  CBR   180.00   0.0  0
 F8W  CONST_31  CAL  NAJ  CAI  CAC   180.00   0.0  0
 F8W  CONST_32  CBN  CBM  NBL  CBK   180.00   0.0  0
 F8W  CONST_33  H6   NAJ  CAI  CAC     0.00   0.0  0
 F8W  CONST_34  H47  NBL  CBM  CBN     0.00   0.0  0
 F8W  CONST_35  CAL  NAJ  CAI  OAK     0.00   0.0  0
 F8W  CONST_36  OAX  CAU  NAT  CAS     0.00   0.0  0
 F8W  CONST_37  CAV  CAU  NAT  CAS   180.00   0.0  0
 F8W  CONST_38  CBC  NBB  CBA  CAZ   180.00   0.0  0
 F8W  CONST_39  CBC  NBB  CBA  OBD     0.00   0.0  0
 F8W  CONST_40  OBO  CBM  NBL  CBK     0.00   0.0  0
 F8W  CONST_41  H23  NAT  CAU  OAX   180.00   0.0  0
 F8W  CONST_42  H30  NBB  CBA  CAZ     0.00   0.0  0
 F8W  CONST_43  H26  OBY  CBW  CAW   180.00   0.0  0
 F8W  Var_01    NAJ  CAI  CAC  CAD    21.44  30.0  2
 F8W  Var_02    CBT  CBN  CBM  NBL   -33.33  30.0  3
 F8W  Var_03    CAM  CAL  NAJ  CAI    81.30  30.0  2
 F8W  Var_04    CAN  CAM  CAL  NAJ    60.05  30.0  1
 F8W  Var_05    NAO  CAN  CAM  CAL   -83.32  30.0  3
 F8W  Var_06    CAP  NAO  CAN  CAM   -68.65  30.0  3
 F8W  Var_07    CAQ  CAP  NAO  CAN   174.06  30.0  3
 F8W  Var_08    CAR  CAQ  CAP  NAO   -66.38  30.0  3
 F8W  Var_09    CAS  CAR  CAQ  CAP  -172.31  30.0  3
 F8W  Var_10    NAT  CAS  CAR  CAQ  -179.55  30.0  3
 F8W  Var_11    CAU  NAT  CAS  CAR   172.02  30.0  3
 F8W  Var_12    CAW  CAV  CAU  NAT   127.96  30.0  3
 F8W  Var_13    CBW  CAW  CAV  CAU   -45.35  30.0  3
 F8W  Var_14    OBX  CBW  CAW  CAV     0.33  30.0  2
 F8W  Var_15    CBA  CAZ  CAW  CAV   166.01  30.0  2
 F8W  Var_16    NBB  CBA  CAZ  CAW   130.01  30.0  3
 F8W  Var_17    CBE  CBC  NBB  CBA    80.16  30.0  3
 F8W  Var_18    CBF  CBE  CBC  NBB  -172.43  30.0  3
 F8W  Var_19    CBG  CBF  CBE  CBC   175.09  30.0  3
 F8W  Var_20    NBH  CBG  CBF  CBE    92.64  30.0  3
 F8W  Var_21    CBI  NBH  CBG  CBF   -67.30  30.0  3
 F8W  Var_22    CBJ  CBI  NBH  CBG   -60.18  30.0  1
 F8W  Var_23    CBK  CBJ  CBI  NBH  -179.24  30.0  2
 F8W  Var_24    NBL  CBK  CBJ  CBI   -60.50  30.0  2
 F8W  Var_25    CBM  NBL  CBK  CBJ   -76.49  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
 F8W  plan-1  CAD  0.020
 F8W  plan-1  CAE  0.020
 F8W  plan-1  OAH  0.020
 F8W  plan-1  CAF  0.020
 F8W  plan-1  OAG  0.020
 F8W  plan-1  CAA  0.020
 F8W  plan-1  CAB  0.020
 F8W  plan-1  CAC  0.020
 F8W  plan-1  CAI  0.020
 F8W  plan-1  H1   0.020
 F8W  plan-1  H4   0.020
 F8W  plan-1  H5   0.020
 F8W  plan-2  CAW  0.020
 F8W  plan-2  CBW  0.020
 F8W  plan-2  OBY  0.020
 F8W  plan-2  OBX  0.020
 F8W  plan-2  H26  0.020
 F8W  plan-3  CBM  0.020
 F8W  plan-3  CBN  0.020
 F8W  plan-3  CBT  0.020
 F8W  plan-3  CBS  0.020
 F8W  plan-3  OBU  0.020
 F8W  plan-3  CBR  0.020
 F8W  plan-3  OBV  0.020
 F8W  plan-3  CBQ  0.020
 F8W  plan-3  CBP  0.020
 F8W  plan-3  H48  0.020
 F8W  plan-3  H51  0.020
 F8W  plan-3  H52  0.020
 F8W  plan-4  CAC  0.020
 F8W  plan-4  CAI  0.020
 F8W  plan-4  OAK  0.020
 F8W  plan-4  NAJ  0.020
 F8W  plan-4  CAL  0.020
 F8W  plan-4  H6   0.020
 F8W  plan-5  CAS  0.020
 F8W  plan-5  NAT  0.020
 F8W  plan-5  CAU  0.020
 F8W  plan-5  OAX  0.020
 F8W  plan-5  CAV  0.020
 F8W  plan-5  H23  0.020
 F8W  plan-6  CAZ  0.020
 F8W  plan-6  CBA  0.020
 F8W  plan-6  OBD  0.020
 F8W  plan-6  NBB  0.020
 F8W  plan-6  CBC  0.020
 F8W  plan-6  H30  0.020
 F8W  plan-7  CBK  0.020
 F8W  plan-7  NBL  0.020
 F8W  plan-7  CBM  0.020
 F8W  plan-7  OBO  0.020
 F8W  plan-7  CBN  0.020
 F8W  plan-7  H47  0.020

