# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:38:00 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
#
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
 FVS  FVS  (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol  ligand  88  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FVS
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
 FVS  FAE  F  F     0  -0.301  -13.9715   0.5748   0.4671
 FVS  CBM  C  CT    0   0.959  -12.7672   0.5722   1.0302
 FVS  FAF  F  F     0  -0.300  -12.6782   1.6380   1.8232
 FVS  FAG  F  F     0  -0.300  -12.6654  -0.5197   1.7853
 FVS  CBO  C  CT    0   0.606  -11.6554   0.5974  -0.0342
 FVS  FAH  F  F     0  -0.339  -11.8576  -0.4815  -0.8322
 FVS  FAI  F  F     0  -0.339  -11.8759   1.6961  -0.8001
 FVS  CBA  C  CH2   0  -0.580  -10.2565   0.6020   0.5312
 FVS  CAT  C  CH2   0  -0.448   -9.1787   0.6070  -0.5492
 FVS  CAY  C  CH2   0  -0.604   -7.8012   0.6247   0.0947
 FVS  SBI  S  S3    0   0.732   -6.5254   0.6185  -1.1955
 FVS  OAB  O  O     0  -0.789   -6.6646  -0.6946  -1.9338
 FVS  CAX  C  CH2   0  -0.600   -5.0823   0.4648  -0.1093
 FVS  CAS  C  CH2   0  -0.425   -3.8220   0.2958  -0.9419
 FVS  CAQ  C  CH2   0  -0.411   -2.5720   0.2186  -0.0725
 FVS  CAO  C  CH2   0  -0.414   -1.3015   0.0561  -0.8966
 FVS  CAM  C  CH2   0  -0.414   -0.0340   0.0170  -0.0521
 FVS  CAN  C  CH2   0  -0.412    1.2293  -0.1361  -0.8892
 FVS  CAP  C  CH2   0  -0.411    2.5128  -0.1102  -0.0687
 FVS  CAR  C  CH2   0  -0.415    3.7633  -0.2574  -0.9259
 FVS  CAU  C  CH2   0  -0.430    5.0591  -0.1461  -0.1306
 FVS  CBH  C  CH1   0  -0.237    6.3109  -0.2650  -1.0046
 FVS  CBN  C  CH1   0  -0.217    7.5868   0.2711  -0.3525
 FVS  CBK  C  CH1   0  -0.209    7.5577   1.7555  -0.0388
 FVS  CAZ  C  CH2   0  -0.449    7.1643   2.7524  -1.1294
 FVS  CAV  C  CH2   0  -0.487    7.7343   4.0958  -0.6185
 FVS  CBG  C  CH1   0   0.102    8.5321   3.7564   0.6610
 FVS  OAD  O  OH1   0  -0.675    9.6612   4.5649   0.8848
 FVS  CBL  C  CT    0  -0.095    8.9015   2.2808   0.4840
 FVS  CAA  C  CH3   0  -0.674   10.0329   2.1465  -0.5406
 FVS  CBC  C  CH2   0  -0.407    9.2476   1.5277   1.7645
 FVS  CBB  C  CH2   0  -0.442    9.2283   0.0093   1.5540
 FVS  CBJ  C  CH1   0  -0.280    7.9087  -0.4864   0.9438
 FVS  CBF  C  CR6   0   0.103    7.8596  -1.9879   0.7389
 FVS  CAK  C  CR16  0  -0.311    8.4116  -2.8611   1.6786
 FVS  CAJ  C  CR16  0  -0.343    8.3563  -4.2369   1.5402
 FVS  CBD  C  CR6   0   0.352    7.7241  -4.7849   0.4279
 FVS  OAC  O  OH1   0  -0.640    7.6883  -6.1318   0.3159
 FVS  CAL  C  CR16  0  -0.439    7.1552  -3.9361  -0.5101
 FVS  CBE  C  CR6   0   0.075    7.2128  -2.5501  -0.3670
 FVS  CAW  C  CH2   0  -0.502    6.5847  -1.7005  -1.4427
 FVS  H1   H  HCH2  0   0.284  -10.1433   1.4775   1.1741
 FVS  H2   H  HCH2  0   0.284  -10.1344  -0.2741   1.1717
 FVS  H3   H  HCH2  0   0.261   -9.2673  -0.2782  -1.1801
 FVS  H4   H  HCH2  0   0.261   -9.2898   1.4817  -1.1932
 FVS  H5   H  HCH2  0   0.284   -7.6495   1.5281   0.6897
 FVS  H6   H  HCH2  0   0.288   -7.6458  -0.2471   0.7352
 FVS  H8   H  HCH2  0   0.277   -5.0439   1.3769   0.4916
 FVS  H9   H  HCH2  0   0.283   -5.2418  -0.3866   0.5573
 FVS  H10  H  HCH2  0   0.236   -3.9045  -0.6105  -1.5472
 FVS  H11  H  HCH2  0   0.234   -3.7255   1.1334  -1.6394
 FVS  H12  H  HCH2  0   0.216   -2.4975   1.1243   0.5386
 FVS  H13  H  HCH2  0   0.218   -2.6656  -0.6168   0.6291
 FVS  H14  H  HCH2  0   0.211   -1.3698  -0.8599  -1.4938
 FVS  H15  H  HCH2  0   0.210   -1.2286   0.8804  -1.6146
 FVS  H16  H  HCH2  0   0.207    0.0326   0.9349   0.5428
 FVS  H17  H  HCH2  0   0.209   -0.0991  -0.8063   0.6677
 FVS  H18  H  HCH2  0   0.207    1.1788  -1.0730  -1.4554
 FVS  H19  H  HCH2  0   0.206    1.2662   0.6653  -1.6358
 FVS  H20  H  HCH2  0   0.206    2.5644   0.8302   0.4918
 FVS  H21  H  HCH2  0   0.208    2.4856  -0.9085   0.6811
 FVS  H22  H  HCH2  0   0.211    3.7227  -1.2163  -1.4531
 FVS  H23  H  HCH2  0   0.208    3.7569   0.5135  -1.7049
 FVS  H24  H  HCH2  0   0.224    5.0605   0.8199   0.3848
 FVS  H25  H  HCH2  0   0.215    5.0678  -0.9042   0.6607
 FVS  H26  H  HCH1  0   0.230    6.1319   0.3218  -1.9131
 FVS  H27  H  HCH1  0   0.219    8.3960   0.0831  -1.0728
 FVS  H28  H  HCH1  0   0.215    6.8397   1.8935   0.7834
 FVS  H29  H  HCH2  0   0.222    7.6054   2.4769  -2.0905
 FVS  H30  H  HCH2  0   0.231    6.0845   2.7892  -1.2799
 FVS  H31  H  HCH2  0   0.227    8.3956   4.5530  -1.3578
 FVS  H32  H  HCH2  0   0.233    6.9475   4.8236  -0.4135
 FVS  H33  H  HCH1  0   0.195    7.8507   3.8216   1.5231
 FVS  H34  H  HOH1  0   0.447    9.3593   5.4673   1.0226
 FVS  H35  H  HCH3  0   0.231    9.7998   2.6385  -1.4857
 FVS  H36  H  HCH3  0   0.232   10.9511   2.5923  -0.1578
 FVS  H37  H  HCH3  0   0.231   10.2577   1.1069  -0.7745
 FVS  H38  H  HCH2  0   0.226   10.2237   1.8321   2.1536
 FVS  H39  H  HCH2  0   0.213    8.5102   1.7814   2.5355
 FVS  H40  H  HCH2  0   0.219   10.0624  -0.3052   0.9188
 FVS  H41  H  HCH2  0   0.236    9.3998  -0.4653   2.5224
 FVS  H42  H  HCH1  0   0.232    7.1174  -0.2344   1.6664
 FVS  H43  H  HCR6  0   0.242    8.8992  -2.4641   2.5599
 FVS  H44  H  HCR6  0   0.254    8.7965  -4.8822   2.2906
 FVS  H45  H  HOH1  0   0.471    7.2270  -6.3876  -0.4897
 FVS  H46  H  HCR6  0   0.255    6.6504  -4.3526  -1.3770
 FVS  H47  H  HCH2  0   0.244    5.6696  -2.1836  -1.7957
 FVS  H48  H  HCH2  0   0.251    7.2572  -1.6830  -2.3076

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
 FVS  FAH  CBO  single    1.357  0.020  1.357
 FVS  FAE  CBM  single    1.329  0.020  1.329
 FVS  CBO  FAI  single    1.357  0.020  1.357
 FVS  CBO  CBM  single    1.539  0.020  1.539
 FVS  CBO  CBA  single    1.509  0.020  1.509
 FVS  FAG  CBM  single    1.331  0.020  1.331
 FVS  CBM  FAF  single    1.331  0.020  1.331
 FVS  CBA  CAT  single    1.526  0.020  1.526
 FVS  CAT  CAY  single    1.521  0.020  1.521
 FVS  CAY  SBI  single    1.815  0.020  1.815
 FVS  SBI  OAB  double    1.513  0.020  1.513
 FVS  SBI  CAX  single    1.813  0.020  1.813
 FVS  CAX  CAS  single    1.520  0.020  1.520
 FVS  CAS  CAQ  single    1.525  0.020  1.525
 FVS  CAM  CAO  single    1.524  0.020  1.524
 FVS  CAM  CAN  single    1.523  0.020  1.523
 FVS  CAO  CAQ  single    1.523  0.020  1.523
 FVS  CAN  CAP  single    1.524  0.020  1.524
 FVS  CAP  CAR  single    1.523  0.020  1.523
 FVS  CAR  CAU  single    1.524  0.020  1.524
 FVS  CAV  CAZ  single    1.546  0.020  1.546
 FVS  CAV  CBG  single    1.546  0.020  1.546
 FVS  CAZ  CBK  single    1.529  0.020  1.529
 FVS  CAU  CBH  single    1.531  0.020  1.531
 FVS  OAD  CBG  single    1.407  0.020  1.407
 FVS  CAA  CBL  single    1.532  0.020  1.532
 FVS  CBG  CBL  single    1.531  0.020  1.531
 FVS  CBK  CBL  single    1.535  0.020  1.535
 FVS  CBK  CBN  single    1.517  0.020  1.517
 FVS  CBH  CBN  single    1.530  0.020  1.530
 FVS  CBH  CAW  single    1.526  0.020  1.526
 FVS  CBL  CBC  single    1.525  0.020  1.525
 FVS  CBN  CBJ  single    1.536  0.020  1.536
 FVS  CAW  CBE  single    1.508  0.020  1.508
 FVS  CBC  CBB  single    1.533  0.020  1.533
 FVS  CBJ  CBB  single    1.536  0.020  1.536
 FVS  CBJ  CBF  single    1.516  0.020  1.516
 FVS  CBE  CAL  aromatic  1.395  0.020  1.395
 FVS  CBE  CBF  aromatic  1.399  0.020  1.399
 FVS  CAL  CBD  aromatic  1.387  0.020  1.387
 FVS  CBF  CAK  aromatic  1.396  0.020  1.396
 FVS  CBD  OAC  single    1.352  0.020  1.352
 FVS  CBD  CAJ  aromatic  1.392  0.020  1.392
 FVS  CAK  CAJ  aromatic  1.384  0.020  1.384
 FVS  CBA  H1   single    0.970  0.020  1.090
 FVS  CBA  H2   single    0.970  0.020  1.090
 FVS  CAT  H3   single    0.970  0.020  1.090
 FVS  CAT  H4   single    0.970  0.020  1.090
 FVS  CAY  H5   single    0.970  0.020  1.090
 FVS  CAY  H6   single    0.970  0.020  1.090
 FVS  CAX  H8   single    0.970  0.020  1.090
 FVS  CAX  H9   single    0.970  0.020  1.090
 FVS  CAS  H10  single    0.970  0.020  1.090
 FVS  CAS  H11  single    0.970  0.020  1.090
 FVS  CAQ  H12  single    0.970  0.020  1.090
 FVS  CAQ  H13  single    0.970  0.020  1.090
 FVS  CAO  H14  single    0.970  0.020  1.090
 FVS  CAO  H15  single    0.970  0.020  1.090
 FVS  CAM  H16  single    0.970  0.020  1.090
 FVS  CAM  H17  single    0.970  0.020  1.090
 FVS  CAN  H18  single    0.970  0.020  1.090
 FVS  CAN  H19  single    0.970  0.020  1.090
 FVS  CAP  H20  single    0.970  0.020  1.090
 FVS  CAP  H21  single    0.970  0.020  1.090
 FVS  CAR  H22  single    0.970  0.020  1.090
 FVS  CAR  H23  single    0.970  0.020  1.090
 FVS  CAU  H24  single    0.970  0.020  1.090
 FVS  CAU  H25  single    0.970  0.020  1.090
 FVS  CBH  H26  single    0.970  0.020  1.090
 FVS  CBN  H27  single    0.970  0.020  1.090
 FVS  CBK  H28  single    0.970  0.020  1.090
 FVS  CAZ  H29  single    0.970  0.020  1.090
 FVS  CAZ  H30  single    0.970  0.020  1.090
 FVS  CAV  H31  single    0.970  0.020  1.090
 FVS  CAV  H32  single    0.970  0.020  1.090
 FVS  CBG  H33  single    0.970  0.020  1.090
 FVS  OAD  H34  single    0.850  0.020  0.980
 FVS  CAA  H35  single    0.970  0.020  1.090
 FVS  CAA  H36  single    0.970  0.020  1.090
 FVS  CAA  H37  single    0.970  0.020  1.090
 FVS  CBC  H38  single    0.970  0.020  1.090
 FVS  CBC  H39  single    0.970  0.020  1.090
 FVS  CBB  H40  single    0.970  0.020  1.090
 FVS  CBB  H41  single    0.970  0.020  1.090
 FVS  CBJ  H42  single    0.970  0.020  1.090
 FVS  CAK  H43  single    0.930  0.020  1.080
 FVS  CAJ  H44  single    0.930  0.020  1.080
 FVS  OAC  H45  single    0.850  0.020  0.980
 FVS  CAL  H46  single    0.930  0.020  1.080
 FVS  CAW  H47  single    0.970  0.020  1.090
 FVS  CAW  H48  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
 FVS  CBO  CBM  FAG  110.51  3.000
 FVS  FAG  CBM  FAF  108.27  3.000
 FVS  CBO  CBM  FAF  110.51  3.000
 FVS  FAF  CBM  FAE  108.14  3.000
 FVS  FAG  CBM  FAE  108.13  3.000
 FVS  CBO  CBM  FAE  111.18  3.000
 FVS  CBA  CBO  FAI  111.08  3.000
 FVS  CBA  CBO  FAH  111.15  3.000
 FVS  FAI  CBO  FAH  106.71  3.000
 FVS  CBA  CBO  CBM  114.24  3.000
 FVS  FAI  CBO  CBM  106.62  3.000
 FVS  FAH  CBO  CBM  106.62  3.000
 FVS  H2   CBA  H1   106.64  3.000
 FVS  H2   CBA  CAT  109.81  3.000
 FVS  H1   CBA  CAT  109.93  3.000
 FVS  H2   CBA  CBO  108.72  3.000
 FVS  H1   CBA  CBO  108.61  3.000
 FVS  CAT  CBA  CBO  112.92  3.000
 FVS  H4   CAT  H3   107.50  3.000
 FVS  H4   CAT  CAY  109.43  3.000
 FVS  H3   CAT  CAY  109.15  3.000
 FVS  H4   CAT  CBA  110.38  3.000
 FVS  H3   CAT  CBA  110.45  3.000
 FVS  CAY  CAT  CBA  109.87  3.000
 FVS  H6   CAY  H5   108.71  3.000
 FVS  H6   CAY  SBI  108.30  3.000
 FVS  H5   CAY  SBI  107.01  3.000
 FVS  H6   CAY  CAT  111.57  3.000
 FVS  H5   CAY  CAT  111.48  3.000
 FVS  SBI  CAY  CAT  109.62  3.000
 FVS  CAX  SBI  OAB  106.98  3.000
 FVS  CAX  SBI  CAY   97.70  3.000
 FVS  OAB  SBI  CAY  106.58  3.000
 FVS  H9   CAX  H8   108.65  3.000
 FVS  H9   CAX  CAS  111.62  3.000
 FVS  H8   CAX  CAS  111.40  3.000
 FVS  H9   CAX  SBI  108.38  3.000
 FVS  H8   CAX  SBI  106.66  3.000
 FVS  CAS  CAX  SBI  109.96  3.000
 FVS  H11  CAS  H10  106.76  3.000
 FVS  H11  CAS  CAQ  109.27  3.000
 FVS  H10  CAS  CAQ  109.62  3.000
 FVS  H11  CAS  CAX  109.70  3.000
 FVS  H10  CAS  CAX  109.45  3.000
 FVS  CAQ  CAS  CAX  111.91  3.000
 FVS  H13  CAQ  H12  106.21  3.000
 FVS  H13  CAQ  CAO  109.67  3.000
 FVS  H12  CAQ  CAO  109.48  3.000
 FVS  H13  CAQ  CAS  109.51  3.000
 FVS  H12  CAQ  CAS  109.40  3.000
 FVS  CAO  CAQ  CAS  112.38  3.000
 FVS  H15  CAO  H14  106.02  3.000
 FVS  H15  CAO  CAM  109.10  3.000
 FVS  H14  CAO  CAM  109.43  3.000
 FVS  H15  CAO  CAQ  109.25  3.000
 FVS  H14  CAO  CAQ  109.40  3.000
 FVS  CAM  CAO  CAQ  113.38  3.000
 FVS  H17  CAM  H16  106.05  3.000
 FVS  H17  CAM  CAN  109.57  3.000
 FVS  H16  CAM  CAN  109.40  3.000
 FVS  H17  CAM  CAO  109.51  3.000
 FVS  H16  CAM  CAO  109.27  3.000
 FVS  CAN  CAM  CAO  112.82  3.000
 FVS  H19  CAN  H18  105.94  3.000
 FVS  H19  CAN  CAP  109.03  3.000
 FVS  H18  CAN  CAP  109.37  3.000
 FVS  H19  CAN  CAM  109.20  3.000
 FVS  H18  CAN  CAM  109.37  3.000
 FVS  CAP  CAN  CAM  113.64  3.000
 FVS  H21  CAP  H20  106.04  3.000
 FVS  H21  CAP  CAR  109.58  3.000
 FVS  H20  CAP  CAR  109.39  3.000
 FVS  H21  CAP  CAN  109.59  3.000
 FVS  H20  CAP  CAN  109.25  3.000
 FVS  CAR  CAP  CAN  112.76  3.000
 FVS  H23  CAR  H22  105.87  3.000
 FVS  H23  CAR  CAU  108.93  3.000
 FVS  H22  CAR  CAU  110.28  3.000
 FVS  H23  CAR  CAP  109.10  3.000
 FVS  H22  CAR  CAP  108.98  3.000
 FVS  CAU  CAR  CAP  113.40  3.000
 FVS  H25  CAU  H24  105.69  3.000
 FVS  H25  CAU  CBH  110.61  3.000
 FVS  H24  CAU  CBH  109.64  3.000
 FVS  H25  CAU  CAR  109.44  3.000
 FVS  H24  CAU  CAR  108.12  3.000
 FVS  CBH  CAU  CAR  113.04  3.000
 FVS  H26  CBH  CAW  107.15  3.000
 FVS  H26  CBH  CBN  107.57  3.000
 FVS  CAW  CBH  CBN  107.60  3.000
 FVS  H26  CBH  CAU  107.34  3.000
 FVS  CAW  CBH  CAU  112.56  3.000
 FVS  CBN  CBH  CAU  114.28  3.000
 FVS  H27  CBN  CBJ  108.32  3.000
 FVS  H27  CBN  CBK  108.47  3.000
 FVS  CBJ  CBN  CBK  108.19  3.000
 FVS  H27  CBN  CBH  105.94  3.000
 FVS  CBJ  CBN  CBH  111.21  3.000
 FVS  CBK  CBN  CBH  114.51  3.000
 FVS  H28  CBK  CBL  105.89  3.000
 FVS  H28  CBK  CAZ  106.46  3.000
 FVS  CBL  CBK  CAZ  104.19  3.000
 FVS  H28  CBK  CBN  106.84  3.000
 FVS  CBL  CBK  CBN  112.86  3.000
 FVS  CAZ  CBK  CBN  119.69  3.000
 FVS  H30  CAZ  H29  106.66  3.000
 FVS  H30  CAZ  CAV  112.41  3.000
 FVS  H29  CAZ  CAV  111.15  3.000
 FVS  H30  CAZ  CBK  112.03  3.000
 FVS  H29  CAZ  CBK  111.04  3.000
 FVS  CAV  CAZ  CBK  103.65  3.000
 FVS  H32  CAV  H31  106.53  3.000
 FVS  H32  CAV  CBG  111.29  3.000
 FVS  H31  CAV  CBG  109.86  3.000
 FVS  H32  CAV  CAZ  112.07  3.000
 FVS  H31  CAV  CAZ  111.30  3.000
 FVS  CBG  CAV  CAZ  105.84  3.000
 FVS  H33  CBG  CBL  107.28  3.000
 FVS  H33  CBG  OAD  109.77  3.000
 FVS  CBL  CBG  OAD  112.24  3.000
 FVS  H33  CBG  CAV  108.41  3.000
 FVS  CBL  CBG  CAV  103.92  3.000
 FVS  OAD  CBG  CAV  114.82  3.000
 FVS  H34  OAD  CBG  108.07  3.000
 FVS  CBC  CBL  CAA  110.52  3.000
 FVS  CBC  CBL  CBG  115.69  3.000
 FVS  CAA  CBL  CBG  109.87  3.000
 FVS  CBC  CBL  CBK  108.40  3.000
 FVS  CBG  CBL  CBK   99.09  3.000
 FVS  CAA  CBL  CBK  112.88  3.000
 FVS  H37  CAA  H36  106.97  3.000
 FVS  H37  CAA  H35  106.77  3.000
 FVS  H36  CAA  H35  107.45  3.000
 FVS  H37  CAA  CBL  112.31  3.000
 FVS  H36  CAA  CBL  110.57  3.000
 FVS  H35  CAA  CBL  112.47  3.000
 FVS  H39  CBC  H38  106.59  3.000
 FVS  H39  CBC  CBB  108.50  3.000
 FVS  H38  CBC  CBB  109.62  3.000
 FVS  H39  CBC  CBL  108.87  3.000
 FVS  H38  CBC  CBL  111.32  3.000
 FVS  CBB  CBC  CBL  111.77  3.000
 FVS  H41  CBB  H40  105.67  3.000
 FVS  H41  CBB  CBJ  110.30  3.000
 FVS  H40  CBB  CBJ  109.35  3.000
 FVS  H41  CBB  CBC  107.86  3.000
 FVS  H40  CBB  CBC  110.78  3.000
 FVS  CBJ  CBB  CBC  112.65  3.000
 FVS  H42  CBJ  CBF  106.99  3.000
 FVS  H42  CBJ  CBB  106.43  3.000
 FVS  CBF  CBJ  CBB  113.65  3.000
 FVS  H42  CBJ  CBN  106.89  3.000
 FVS  CBF  CBJ  CBN  111.58  3.000
 FVS  CBB  CBJ  CBN  110.87  3.000
 FVS  CBE  CBF  CAK  117.61  3.000
 FVS  CAK  CBF  CBJ  121.03  3.000
 FVS  CBE  CBF  CBJ  121.31  3.000
 FVS  H43  CAK  CAJ  117.64  3.000
 FVS  H43  CAK  CBF  119.77  3.000
 FVS  CAJ  CAK  CBF  122.59  3.000
 FVS  H44  CAJ  CBD  120.24  3.000
 FVS  H44  CAJ  CAK  120.45  3.000
 FVS  CBD  CAJ  CAK  119.31  3.000
 FVS  CAL  CBD  OAC  122.87  3.000
 FVS  OAC  CBD  CAJ  118.06  3.000
 FVS  CAL  CBD  CAJ  119.07  3.000
 FVS  H45  OAC  CBD  110.28  3.000
 FVS  H46  CAL  CBE  118.83  3.000
 FVS  H46  CAL  CBD  119.72  3.000
 FVS  CBE  CAL  CBD  121.45  3.000
 FVS  CAW  CBE  CAL  118.01  3.000
 FVS  CAL  CBE  CBF  119.97  3.000
 FVS  CAW  CBE  CBF  122.01  3.000
 FVS  H48  CAW  H47  105.42  3.000
 FVS  H48  CAW  CBE  108.45  3.000
 FVS  H47  CAW  CBE  109.27  3.000
 FVS  H48  CAW  CBH  108.77  3.000
 FVS  H47  CAW  CBH  110.99  3.000
 FVS  CBE  CAW  CBH  113.58  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
 FVS  CONST_01  CBD  CAL  CBE  CBF     0.00   0.0  0
 FVS  CONST_02  CBD  CAJ  CAK  CBF     0.00   0.0  0
 FVS  CONST_03  CAL  CBE  CBF  CAK     0.00   0.0  0
 FVS  CONST_04  CAL  CBD  CAJ  CAK     0.00   0.0  0
 FVS  CONST_05  CBE  CAL  CBD  CAJ     0.00   0.0  0
 FVS  CONST_06  CBE  CBF  CAK  CAJ     0.00   0.0  0
 FVS  CONST_07  OAC  CBD  CAJ  CAK   180.00   0.0  0
 FVS  CONST_08  CBE  CAL  CBD  OAC   180.00   0.0  0
 FVS  CONST_09  H43  CAK  CBF  CBJ     0.00   0.0  0
 FVS  CONST_10  H46  CAL  CBE  CBF   180.00   0.0  0
 FVS  CONST_11  H44  CAJ  CAK  CBF   180.00   0.0  0
 FVS  Var_01    CAL  CBE  CAW  CBH   161.95  30.0  1
 FVS  Var_02    CBG  CAV  CAZ  CBK     5.28  30.0  1
 FVS  Var_03    CBJ  CBB  CBC  CBL   -53.33  30.0  1
 FVS  Var_04    CBH  CAU  CAR  CAP  -178.76  30.0  3
 FVS  Var_05    FAH  CBO  CBM  FAE   -57.06  30.0  3
 FVS  Var_06    CAT  CBA  CBO  CBM   179.18  30.0  3
 FVS  Var_07    CAY  CAT  CBA  CBO   179.47  30.0  3
 FVS  Var_08    SBI  CAY  CAT  CBA   179.59  30.0  3
 FVS  Var_09    OAB  SBI  CAY  CAT   -63.99  30.0  3
 FVS  Var_10    CAS  CAX  SBI  CAY   174.50  30.0  3
 FVS  Var_11    CAQ  CAS  CAX  SBI   177.69  30.0  3
 FVS  Var_12    CAO  CAQ  CAS  CAX  -179.72  30.0  3
 FVS  Var_13    CAM  CAO  CAQ  CAS   178.33  30.0  1
 FVS  Var_14    CAN  CAM  CAO  CAQ  -179.60  30.0  1
 FVS  Var_15    CAP  CAN  CAM  CAO   177.23  30.0  3
 FVS  Var_16    CAR  CAP  CAN  CAM  -179.70  30.0  3
 FVS  Var_17    CAU  CAR  CAP  CAN   176.39  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
 FVS  chir_02  CBH  CAU  CBN  CAW  negativ
 FVS  chir_03  CBN  CBK  CBH  CBJ  positiv
 FVS  chir_04  CBK  CAZ  CBL  CBN  positiv
 FVS  chir_05  CBG  OAD  CAV  CBL  negativ
 FVS  chir_06  CBL  CBG  CBK  CBC  positiv
 FVS  chir_07  CBJ  CBN  CBB  CBF  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
 FVS  plan-1  CAY  0.020
 FVS  plan-1  SBI  0.020
 FVS  plan-1  OAB  0.020
 FVS  plan-1  CAX  0.020
 FVS  plan-2  CBJ  0.020
 FVS  plan-2  CBF  0.020
 FVS  plan-2  CAK  0.020
 FVS  plan-2  CAJ  0.020
 FVS  plan-2  CBD  0.020
 FVS  plan-2  OAC  0.020
 FVS  plan-2  CAL  0.020
 FVS  plan-2  CBE  0.020
 FVS  plan-2  CAW  0.020
 FVS  plan-2  H43  0.020
 FVS  plan-2  H44  0.020
 FVS  plan-2  H46  0.020

