# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 10:18:07 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5
#
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
 BFV  BFV  N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine  ligand  86  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BFV
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
 BFV  C1    C   CH2   0  -0.310  -5.8900  -4.3461  -0.2545
 BFV  C13   C   CH2   0  -0.257  -5.7133  -2.9557   1.7129
 BFV  C15   C   CH2   0  -0.471  -5.1867  -1.6989   1.0338
 BFV  C17   C   CH2   0  -0.297  -4.4318  -0.8336   2.0344
 BFV  C22   C   CR5   0   0.257  -2.2683   1.4596   0.5131
 BFV  C23   C   CR5   0  -0.217  -3.4441   2.2376   0.4386
 BFV  C24   C   CR5   0   0.447  -4.4100   1.4634   1.0338
 BFV  C3    C   CH2   0  -0.303  -7.2697  -4.7712   1.6292
 BFV  C30   C   CH2   0  -0.502  -5.8318   1.8509   1.2064
 BFV  C31   C   CH2   0  -0.328  -5.9275   3.3556   0.9805
 BFV  C33   C   CH2   0  -0.369  -3.7421   3.5763  -0.1497
 BFV  C39   C   CR6   0   0.092  -0.9111   1.7574   0.0528
 BFV  C4    C   CH2   0  -0.190  -8.2057  -5.5601   0.7341
 BFV  C41   C   CR16  0  -0.354  -0.4973   3.0622  -0.2162
 BFV  C42   C   CR16  0  -0.182   0.7962   3.3290  -0.6364
 BFV  C43   C   CR6   0  -0.136   1.6992   2.2928  -0.7847
 BFV  C44   C   CR6   0   0.005   1.3207   0.9717  -0.5157
 BFV  C45   C   CR16  0  -0.377   0.0117   0.7263  -0.1032
 BFV  C54   C   CSP   0   0.169   2.2384  -0.1019  -0.6515
 BFV  C56   C   CSP   0   0.143   3.0143  -1.0204  -0.7571
 BFV  C58   C   CR6   0  -0.102   3.9452  -2.0885  -0.8787
 BFV  C6    C   CH2   0  -0.186  -6.8579  -5.1447  -1.1065
 BFV  C60   C   CR16  0  -0.335   5.2874  -1.8144  -1.1450
 BFV  C61   C   CR6   0   0.111   6.2104  -2.8444  -1.2865
 BFV  C62   C   CR16  0  -0.306   5.7786  -4.1581  -1.1421
 BFV  C63   C   CR16  0  -0.234   4.4446  -4.4420  -0.8680
 BFV  C64   C   CR16  0  -0.306   3.5260  -3.4169  -0.7362
 BFV  C71   C   CH2   0  -0.338   7.6532  -2.5204  -1.5624
 BFV  C75   C   CH2   0  -0.313   9.6106  -1.4197  -0.6712
 BFV  C77   C   CR6   0   0.082  10.1879  -0.6952   0.5159
 BFV  C79   C   CR16  0  -0.314  11.4895  -0.9483   0.9375
 BFV  C80   C   CR16  0  -0.241  12.0367  -0.2605   2.0141
 BFV  C81   C   CR16  0  -0.271  11.2823   0.6883   2.6898
 BFV  C82   C   CR16  0  -0.240   9.9785   0.9439   2.2804
 BFV  C83   C   CR16  0  -0.291   9.4365   0.2575   1.2034
 BFV  C94   C   CH3   0  -0.799  -5.5311   6.4438  -0.1537
 BFV  N19   N   NR5   0  -0.348  -3.8132   0.3198   1.4167
 BFV  N2    N   NT    0  -0.426  -6.5881  -3.7411   0.8660
 BFV  N21   N   N     0  -0.311  -2.5251   0.3007   1.1044
 BFV  N32   N   N     0  -0.603  -5.1997   3.7102  -0.2423
 BFV  N73   N   NH1   0  -0.580   8.2443  -1.8380  -0.4270
 BFV  O5    O   O2    0  -0.485  -7.5206  -6.1369  -0.3554
 BFV  O92   O   OS    0  -0.661  -7.2116   4.7767  -1.2875
 BFV  O96   O   OS    0  -0.666  -4.9482   5.0813  -2.3207
 BFV  S90   S   S     0   1.350  -5.7795   4.9783  -1.1310
 BFV  CL52  CL  CL    0  -0.112   3.3097   2.6326  -1.3002
 BFV  H1    H   HCH2  0   0.196  -5.0671  -4.9995   0.0859
 BFV  H2    H   HCH2  0   0.245  -5.4429  -3.5723  -0.8816
 BFV  H3    H   HCH2  0   0.197  -4.8610  -3.5534   2.0811
 BFV  H4    H   HCH2  0   0.235  -6.2859  -2.6615   2.5977
 BFV  H5    H   HCH2  0   0.246  -4.5133  -1.9484   0.2106
 BFV  H6    H   HCH2  0   0.240  -6.0256  -1.1414   0.6089
 BFV  H7    H   HCH2  0   0.261  -5.0984  -0.4880   2.8266
 BFV  H8    H   HCH2  0   0.274  -3.6323  -1.3999   2.5104
 BFV  H9    H   HCH2  0   0.241  -7.8565  -4.3053   2.4251
 BFV  H10   H   HCH2  0   0.196  -6.5571  -5.4613   2.1138
 BFV  H11   H   HCH2  0   0.273  -6.4732   1.3246   0.4949
 BFV  H12   H   HCH2  0   0.275  -6.1991   1.6150   2.2081
 BFV  H13   H   HCH2  0   0.286  -6.9721   3.6400   0.8825
 BFV  H14   H   HCH2  0   0.258  -5.5137   3.8901   1.8427
 BFV  H15   H   HCH2  0   0.254  -3.3072   4.3784   0.4625
 BFV  H16   H   HCH2  0   0.287  -3.3172   3.6596  -1.1494
 BFV  H17   H   HCH2  0   0.236  -8.6661  -6.3722   1.2990
 BFV  H18   H   HCH2  0   0.200  -9.0092  -4.9002   0.3761
 BFV  H19   H   HCR6  0   0.271  -1.1706   3.8973  -0.0808
 BFV  H20   H   HCR6  0   0.288   1.0996   4.3471  -0.8369
 BFV  H21   H   HCR6  0   0.265  -0.2832  -0.2945   0.0981
 BFV  H22   H   HCH2  0   0.200  -7.5862  -4.4601  -1.5643
 BFV  H23   H   HCH2  0   0.236  -6.3185  -5.6474  -1.9104
 BFV  H24   H   HCR6  0   0.253   5.6099  -0.7859  -1.2513
 BFV  H25   H   HCR6  0   0.258   6.4897  -4.9691  -1.2429
 BFV  H26   H   HCR6  0   0.263   4.1236  -5.4691  -0.7557
 BFV  H27   H   HCR6  0   0.262   2.4871  -3.6335  -0.5261
 BFV  H28   H   HCH2  0   0.219   8.1888  -3.4390  -1.8436
 BFV  H29   H   HCH2  0   0.242   7.7139  -1.8510  -2.4258
 BFV  H30   H   HCH2  0   0.241   9.6022  -0.7447  -1.5342
 BFV  H31   H   HCH2  0   0.214  10.2764  -2.2514  -0.9487
 BFV  H32   H   HCR6  0   0.248  12.0847  -1.6926   0.4211
 BFV  H33   H   HCR6  0   0.254  13.0513  -0.4714   2.3270
 BFV  H34   H   HCR6  0   0.253  11.7047   1.2227   3.5311
 BFV  H35   H   HCR6  0   0.252   9.3813   1.6807   2.8023
 BFV  H36   H   HCR6  0   0.248   8.4178   0.4542   0.8937
 BFV  H37   H   HCH3  0   0.292  -6.0800   6.3573   0.7817
 BFV  H38   H   HCH3  0   0.292  -4.4698   6.5811   0.0421
 BFV  H39   H   HCH3  0   0.312  -5.9103   7.2916  -0.7223
 BFV  H41   H   HNH1  0   0.345   8.2247  -2.4556   0.3765

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
 BFV  C3   C4    single    1.516  0.020  1.516
 BFV  C3   N2    single    1.452  0.020  1.452
 BFV  O92  S90   double    1.455  0.020  1.455
 BFV  C30  C31   single    1.525  0.020  1.525
 BFV  C30  C24   single    1.484  0.020  1.484
 BFV  C13  N2    single    1.449  0.020  1.449
 BFV  C13  C15   single    1.523  0.020  1.523
 BFV  C31  N32   single    1.467  0.020  1.467
 BFV  C4   O5    single    1.410  0.020  1.410
 BFV  N2   C1    single    1.452  0.020  1.452
 BFV  C17  C15   single    1.523  0.020  1.523
 BFV  C17  N19   single    1.447  0.020  1.447
 BFV  O5   C6    single    1.410  0.020  1.410
 BFV  C24  N19   aromatic  1.346  0.020  1.346
 BFV  C24  C23   aromatic  1.373  0.020  1.373
 BFV  S90  N32   single    1.653  0.020  1.653
 BFV  S90  C94   single    1.779  0.020  1.779
 BFV  S90  O96   double    1.455  0.020  1.455
 BFV  N32  C33   single    1.467  0.020  1.467
 BFV  N19  N21   aromatic  1.326  0.020  1.326
 BFV  C6   C1    single    1.517  0.020  1.517
 BFV  C23  C33   single    1.492  0.020  1.492
 BFV  C23  C22   aromatic  1.412  0.020  1.412
 BFV  N21  C22   aromatic  1.326  0.020  1.326
 BFV  C22  C39   single    1.464  0.020  1.464
 BFV  C39  C41   aromatic  1.395  0.020  1.395
 BFV  C39  C45   aromatic  1.393  0.020  1.393
 BFV  C41  C42   aromatic  1.386  0.020  1.386
 BFV  C82  C81   aromatic  1.390  0.020  1.390
 BFV  C82  C83   aromatic  1.387  0.020  1.387
 BFV  C45  C44   aromatic  1.394  0.020  1.394
 BFV  C81  C80   aromatic  1.388  0.020  1.388
 BFV  C83  C77   aromatic  1.395  0.020  1.395
 BFV  C80  C79   aromatic  1.390  0.020  1.390
 BFV  C77  C79   aromatic  1.391  0.020  1.391
 BFV  C77  C75   single    1.506  0.020  1.506
 BFV  C42  C43   aromatic  1.382  0.020  1.382
 BFV  C44  C43   aromatic  1.400  0.020  1.400
 BFV  C44  C54   single    1.419  0.020  1.419
 BFV  C75  N73   single    1.450  0.020  1.450
 BFV  N73  C71   single    1.451  0.020  1.451
 BFV  C43  CL52  single    1.725  0.020  1.725
 BFV  C54  C56   triple    1.207  0.020  1.207
 BFV  C56  C58   single    1.422  0.020  1.422
 BFV  C60  C58   aromatic  1.395  0.020  1.395
 BFV  C60  C61   aromatic  1.390  0.020  1.390
 BFV  C71  C61   single    1.504  0.020  1.504
 BFV  C58  C64   aromatic  1.400  0.020  1.400
 BFV  C61  C62   aromatic  1.390  0.020  1.390
 BFV  C64  C63   aromatic  1.383  0.020  1.383
 BFV  C62  C63   aromatic  1.391  0.020  1.391
 BFV  C1   H1    single    0.970  0.020  1.090
 BFV  C1   H2    single    0.970  0.020  1.090
 BFV  C13  H3    single    0.970  0.020  1.090
 BFV  C13  H4    single    0.970  0.020  1.090
 BFV  C15  H5    single    0.970  0.020  1.090
 BFV  C15  H6    single    0.970  0.020  1.090
 BFV  C17  H7    single    0.970  0.020  1.090
 BFV  C17  H8    single    0.970  0.020  1.090
 BFV  C3   H9    single    0.970  0.020  1.090
 BFV  C3   H10   single    0.970  0.020  1.090
 BFV  C30  H11   single    0.970  0.020  1.090
 BFV  C30  H12   single    0.970  0.020  1.090
 BFV  C31  H13   single    0.970  0.020  1.090
 BFV  C31  H14   single    0.970  0.020  1.090
 BFV  C33  H15   single    0.970  0.020  1.090
 BFV  C33  H16   single    0.970  0.020  1.090
 BFV  C4   H17   single    0.970  0.020  1.090
 BFV  C4   H18   single    0.970  0.020  1.090
 BFV  C41  H19   single    0.930  0.020  1.080
 BFV  C42  H20   single    0.930  0.020  1.080
 BFV  C45  H21   single    0.930  0.020  1.080
 BFV  C6   H22   single    0.970  0.020  1.090
 BFV  C6   H23   single    0.970  0.020  1.090
 BFV  C60  H24   single    0.930  0.020  1.080
 BFV  C62  H25   single    0.930  0.020  1.080
 BFV  C63  H26   single    0.930  0.020  1.080
 BFV  C64  H27   single    0.930  0.020  1.080
 BFV  C71  H28   single    0.970  0.020  1.090
 BFV  C71  H29   single    0.970  0.020  1.090
 BFV  C75  H30   single    0.970  0.020  1.090
 BFV  C75  H31   single    0.970  0.020  1.090
 BFV  C79  H32   single    0.930  0.020  1.080
 BFV  C80  H33   single    0.930  0.020  1.080
 BFV  C81  H34   single    0.930  0.020  1.080
 BFV  C82  H35   single    0.930  0.020  1.080
 BFV  C83  H36   single    0.930  0.020  1.080
 BFV  C94  H37   single    0.970  0.020  1.090
 BFV  C94  H38   single    0.970  0.020  1.090
 BFV  C94  H39   single    0.970  0.020  1.090
 BFV  N73  H41   single    0.890  0.020  1.040

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
 BFV  H2    C1   H1   106.93  3.000
 BFV  H2    C1   N2   110.17  3.000
 BFV  H1    C1   N2   111.52  3.000
 BFV  H2    C1   C6   108.17  3.000
 BFV  H1    C1   C6   109.70  3.000
 BFV  N2    C1   C6   110.24  3.000
 BFV  H4    C13  H3   106.25  3.000
 BFV  H4    C13  N2   107.61  3.000
 BFV  H3    C13  N2   111.57  3.000
 BFV  H4    C13  C15  108.64  3.000
 BFV  H3    C13  C15  109.18  3.000
 BFV  N2    C13  C15  113.30  3.000
 BFV  H6    C15  H5   107.25  3.000
 BFV  H6    C15  C17  110.24  3.000
 BFV  H5    C15  C17  108.62  3.000
 BFV  H6    C15  C13  109.20  3.000
 BFV  H5    C15  C13  111.15  3.000
 BFV  C17   C15  C13  110.33  3.000
 BFV  H8    C17  H7   107.20  3.000
 BFV  H8    C17  N19  106.69  3.000
 BFV  H7    C17  N19  108.57  3.000
 BFV  H8    C17  C15  110.82  3.000
 BFV  H7    C17  C15  110.73  3.000
 BFV  N19   C17  C15  112.59  3.000
 BFV  N21   C22  C39  119.84  3.000
 BFV  C39   C22  C23  130.05  3.000
 BFV  N21   C22  C23  110.11  3.000
 BFV  C33   C23  C24  122.41  3.000
 BFV  C33   C23  C22  132.96  3.000
 BFV  C24   C23  C22  104.61  3.000
 BFV  N19   C24  C30  127.86  3.000
 BFV  N19   C24  C23  106.89  3.000
 BFV  C30   C24  C23  125.25  3.000
 BFV  H10   C3   H9   107.05  3.000
 BFV  H10   C3   N2   111.79  3.000
 BFV  H9    C3   N2   109.41  3.000
 BFV  H10   C3   C4   109.41  3.000
 BFV  H9    C3   C4   108.67  3.000
 BFV  N2    C3   C4   110.40  3.000
 BFV  H12   C30  H11  107.19  3.000
 BFV  H12   C30  C31  109.14  3.000
 BFV  H11   C30  C31  109.99  3.000
 BFV  H12   C30  C24  111.87  3.000
 BFV  H11   C30  C24  111.15  3.000
 BFV  C31   C30  C24  107.50  3.000
 BFV  H14   C31  H13  107.83  3.000
 BFV  H14   C31  N32  110.54  3.000
 BFV  H13   C31  N32  109.79  3.000
 BFV  H14   C31  C30  109.94  3.000
 BFV  H13   C31  C30  109.38  3.000
 BFV  N32   C31  C30  109.33  3.000
 BFV  H16   C33  H15  107.53  3.000
 BFV  H16   C33  N32  108.83  3.000
 BFV  H15   C33  N32  111.22  3.000
 BFV  H16   C33  C23  110.63  3.000
 BFV  H15   C33  C23  110.86  3.000
 BFV  N32   C33  C23  107.77  3.000
 BFV  C45   C39  C41  118.32  3.000
 BFV  C45   C39  C22  119.94  3.000
 BFV  C41   C39  C22  121.74  3.000
 BFV  H18   C4   H17  107.87  3.000
 BFV  H18   C4   O5   110.42  3.000
 BFV  H17   C4   O5   107.49  3.000
 BFV  H18   C4   C3   109.33  3.000
 BFV  H17   C4   C3   110.00  3.000
 BFV  O5    C4   C3   111.65  3.000
 BFV  H19   C41  C42  118.06  3.000
 BFV  H19   C41  C39  120.90  3.000
 BFV  C42   C41  C39  121.02  3.000
 BFV  H20   C42  C43  120.18  3.000
 BFV  H20   C42  C41  119.96  3.000
 BFV  C43   C42  C41  119.86  3.000
 BFV  CL52  C43  C44  119.71  3.000
 BFV  CL52  C43  C42  119.62  3.000
 BFV  C44   C43  C42  120.67  3.000
 BFV  C54   C44  C45  120.16  3.000
 BFV  C54   C44  C43  121.38  3.000
 BFV  C45   C44  C43  118.47  3.000
 BFV  H21   C45  C44  118.51  3.000
 BFV  H21   C45  C39  119.82  3.000
 BFV  C44   C45  C39  121.67  3.000
 BFV  C56   C54  C44  180.00  3.000
 BFV  C58   C56  C54  180.00  3.000
 BFV  C64   C58  C60  119.59  3.000
 BFV  C64   C58  C56  120.52  3.000
 BFV  C60   C58  C56  119.89  3.000
 BFV  H23   C6   H22  107.92  3.000
 BFV  H23   C6   O5   107.50  3.000
 BFV  H22   C6   O5   110.41  3.000
 BFV  H23   C6   C1   109.94  3.000
 BFV  H22   C6   C1   109.20  3.000
 BFV  O5    C6   C1   111.79  3.000
 BFV  H24   C60  C61  119.72  3.000
 BFV  H24   C60  C58  119.45  3.000
 BFV  C61   C60  C58  120.83  3.000
 BFV  C71   C61  C62  121.36  3.000
 BFV  C62   C61  C60  118.90  3.000
 BFV  C71   C61  C60  119.73  3.000
 BFV  H25   C62  C63  119.67  3.000
 BFV  H25   C62  C61  119.59  3.000
 BFV  C63   C62  C61  120.73  3.000
 BFV  H26   C63  C64  119.79  3.000
 BFV  H26   C63  C62  119.91  3.000
 BFV  C64   C63  C62  120.30  3.000
 BFV  H27   C64  C63  120.53  3.000
 BFV  H27   C64  C58  119.82  3.000
 BFV  C63   C64  C58  119.65  3.000
 BFV  H29   C71  H28  106.39  3.000
 BFV  H29   C71  N73  107.90  3.000
 BFV  H28   C71  N73  113.24  3.000
 BFV  H29   C71  C61  109.25  3.000
 BFV  H28   C71  C61  109.51  3.000
 BFV  N73   C71  C61  110.40  3.000
 BFV  H31   C75  H30  105.76  3.000
 BFV  H31   C75  N73  113.23  3.000
 BFV  H30   C75  N73  107.65  3.000
 BFV  H31   C75  C77  109.29  3.000
 BFV  H30   C75  C77  109.12  3.000
 BFV  N73   C75  C77  111.55  3.000
 BFV  C83   C77  C79  118.61  3.000
 BFV  C79   C77  C75  120.66  3.000
 BFV  C83   C77  C75  120.71  3.000
 BFV  H32   C79  C80  119.52  3.000
 BFV  H32   C79  C77  119.62  3.000
 BFV  C80   C79  C77  120.86  3.000
 BFV  H33   C80  C81  120.13  3.000
 BFV  H33   C80  C79  119.77  3.000
 BFV  C81   C80  C79  120.10  3.000
 BFV  H34   C81  C82  120.27  3.000
 BFV  H34   C81  C80  120.25  3.000
 BFV  C82   C81  C80  119.48  3.000
 BFV  H35   C82  C83  119.70  3.000
 BFV  H35   C82  C81  120.03  3.000
 BFV  C83   C82  C81  120.27  3.000
 BFV  H36   C83  C82  119.98  3.000
 BFV  H36   C83  C77  119.34  3.000
 BFV  C82   C83  C77  120.67  3.000
 BFV  H39   C94  H38  109.60  3.000
 BFV  H39   C94  H37  109.59  3.000
 BFV  H38   C94  H37  110.33  3.000
 BFV  H39   C94  S90  107.81  3.000
 BFV  H38   C94  S90  109.82  3.000
 BFV  H37   C94  S90  109.66  3.000
 BFV  N21   N19  C24  112.09  3.000
 BFV  N21   N19  C17  120.30  3.000
 BFV  C24   N19  C17  127.54  3.000
 BFV  C3    N2   C13  111.15  3.000
 BFV  C13   N2   C1   112.74  3.000
 BFV  C3    N2   C1   109.61  3.000
 BFV  N19   N21  C22  106.30  3.000
 BFV  S90   N32  C33  116.90  3.000
 BFV  C33   N32  C31  114.74  3.000
 BFV  S90   N32  C31  117.36  3.000
 BFV  H41   N73  C75  109.13  3.000
 BFV  H41   N73  C71  109.03  3.000
 BFV  C75   N73  C71  112.83  3.000
 BFV  C6    O5   C4   110.61  3.000
 BFV  O96   S90  O92  118.96  3.000
 BFV  O96   S90  N32  107.06  3.000
 BFV  O92   S90  N32  107.26  3.000
 BFV  O96   S90  C94  108.13  3.000
 BFV  N32   S90  C94  106.72  3.000
 BFV  O92   S90  C94  108.10  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
 BFV  CONST_01  N19   C24  C23  C22     0.00   0.0  0
 BFV  CONST_02  C24   N19  N21  C22     0.00   0.0  0
 BFV  CONST_03  C42   C41  C39  C22   180.00   0.0  0
 BFV  CONST_04  C44   C45  C39  C22   180.00   0.0  0
 BFV  CONST_05  N21   N19  C24  C23     0.00   0.0  0
 BFV  CONST_06  N19   N21  C22  C23     0.00   0.0  0
 BFV  CONST_09  N21   C22  C23  C24     0.00   0.0  0
 BFV  CONST_10  C39   C22  C23  C24   180.00   0.0  0
 BFV  CONST_11  N19   N21  C22  C39   180.00   0.0  0
 BFV  CONST_12  C43   C42  C41  C39     0.00   0.0  0
 BFV  CONST_13  C43   C44  C45  C39     0.00   0.0  0
 BFV  CONST_15  C44   C45  C39  C41     0.00   0.0  0
 BFV  CONST_16  C44   C43  C42  C41     0.00   0.0  0
 BFV  CONST_17  C45   C39  C41  C42     0.00   0.0  0
 BFV  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 BFV  CONST_20  C62   C61  C60  C58     0.00   0.0  0
 BFV  CONST_21  C62   C63  C64  C58     0.00   0.0  0
 BFV  CONST_22  C63   C64  C58  C60     0.00   0.0  0
 BFV  CONST_23  C63   C62  C61  C60     0.00   0.0  0
 BFV  CONST_24  C64   C58  C60  C61     0.00   0.0  0
 BFV  CONST_25  C64   C63  C62  C61     0.00   0.0  0
 BFV  CONST_26  C81   C82  C83  C77     0.00   0.0  0
 BFV  CONST_27  C81   C80  C79  C77     0.00   0.0  0
 BFV  CONST_28  C82   C81  C80  C79     0.00   0.0  0
 BFV  CONST_29  C82   C83  C77  C79     0.00   0.0  0
 BFV  CONST_30  C83   C82  C81  C80     0.00   0.0  0
 BFV  CONST_31  C83   C77  C79  C80     0.00   0.0  0
 BFV  CONST_32  C39   C22  C23  C33     0.00   0.0  0
 BFV  CONST_33  C30   C24  N19  C17     0.00   0.0  0
 BFV  CONST_34  C23   C24  N19  C17   180.00   0.0  0
 BFV  CONST_35  C22   N21  N19  C17   180.00   0.0  0
 BFV  CONST_36  C54   C44  C45  C39   180.00   0.0  0
 BFV  CONST_37  CL52  C43  C42  C41   180.00   0.0  0
 BFV  CONST_38  C54   C44  C43  C42   180.00   0.0  0
 BFV  CONST_39  CL52  C43  C44  C45   180.00   0.0  0
 BFV  CONST_40  C61   C60  C58  C56   180.00   0.0  0
 BFV  CONST_41  C63   C64  C58  C56   180.00   0.0  0
 BFV  CONST_42  C71   C61  C60  C58   180.00   0.0  0
 BFV  CONST_43  C71   C61  C62  C63   180.00   0.0  0
 BFV  CONST_44  C82   C83  C77  C75   180.00   0.0  0
 BFV  CONST_45  C80   C79  C77  C75   180.00   0.0  0
 BFV  CONST_46  H19   C41  C39  C22     0.00   0.0  0
 BFV  CONST_47  H21   C45  C39  C22     0.00   0.0  0
 BFV  CONST_48  H20   C42  C41  C39   180.00   0.0  0
 BFV  CONST_49  H26   C63  C64  C58   180.00   0.0  0
 BFV  CONST_50  H27   C64  C58  C60   180.00   0.0  0
 BFV  CONST_51  H25   C62  C61  C60   180.00   0.0  0
 BFV  CONST_52  H24   C60  C61  C62   180.00   0.0  0
 BFV  CONST_53  H35   C82  C83  C77   180.00   0.0  0
 BFV  CONST_54  H33   C80  C79  C77   180.00   0.0  0
 BFV  CONST_55  H34   C81  C80  C79   180.00   0.0  0
 BFV  CONST_56  H36   C83  C77  C79   180.00   0.0  0
 BFV  CONST_57  H32   C79  C80  C81   180.00   0.0  0
 BFV  Var_01    C4    C3   N2   C1    -56.10  30.0  1
 BFV  Var_02    N32   C33  C23  C22   165.03  30.0  1
 BFV  Var_03    C31   C30  C24  C23   -15.68  30.0  1
 BFV  Var_04    C31   N32  C33  C23    48.40  30.0  1
 BFV  Var_05    N32   C31  C30  C24    47.41  30.0  1
 BFV  Var_06    C6    C1   N2   C3     56.02  30.0  1
 BFV  Var_07    C33   N32  C31  C30   -69.48  30.0  1
 BFV  Var_08    O5    C4   C3   N2     57.16  30.0  1
 BFV  Var_09    O5    C6   C1   N2    -57.18  30.0  1
 BFV  Var_10    H22   C6   O5   C4    -64.51  30.0  1
 BFV  Var_11    H17   C4   O5   C6   -177.89  30.0  1
 BFV  Var_12    C15   C13  N2   C1     67.85  30.0  1
 BFV  Var_13    C24   N19  C17  C15    77.54  30.0  2
 BFV  Var_14    O92   S90  N32  C31   -47.89  30.0  1
 BFV  Var_15    N73   C71  C61  C60    66.05  30.0  2
 BFV  Var_16    N73   C75  C77  C79   137.60  30.0  2
 BFV  Var_17    N19   C17  C15  C13   175.12  30.0  2
 BFV  Var_18    N2    C13  C15  C17   172.45  30.0  1
 BFV  Var_19    C75   N73  C71  C61  -176.07  30.0  1
 BFV  Var_20    C77   C75  N73  C71   179.05  30.0  1
 BFV  Var_21    H37   C94  S90  N32   -60.59  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
 BFV  plan-1  C22   0.020
 BFV  plan-1  C39   0.020
 BFV  plan-1  C41   0.020
 BFV  plan-1  C42   0.020
 BFV  plan-1  C43   0.020
 BFV  plan-1  C44   0.020
 BFV  plan-1  C45   0.020
 BFV  plan-1  C54   0.020
 BFV  plan-1  C56   0.020
 BFV  plan-1  CL52  0.020
 BFV  plan-1  H19   0.020
 BFV  plan-1  H20   0.020
 BFV  plan-1  H21   0.020
 BFV  plan-2  C17   0.020
 BFV  plan-2  C22   0.020
 BFV  plan-2  C23   0.020
 BFV  plan-2  C24   0.020
 BFV  plan-2  C30   0.020
 BFV  plan-2  C33   0.020
 BFV  plan-2  C39   0.020
 BFV  plan-2  N19   0.020
 BFV  plan-2  N21   0.020
 BFV  plan-3  C54   0.020
 BFV  plan-3  C56   0.020
 BFV  plan-3  C58   0.020
 BFV  plan-3  C60   0.020
 BFV  plan-3  C61   0.020
 BFV  plan-3  C62   0.020
 BFV  plan-3  C63   0.020
 BFV  plan-3  C64   0.020
 BFV  plan-3  C71   0.020
 BFV  plan-3  H24   0.020
 BFV  plan-3  H25   0.020
 BFV  plan-3  H26   0.020
 BFV  plan-3  H27   0.020
 BFV  plan-4  C75   0.020
 BFV  plan-4  C77   0.020
 BFV  plan-4  C79   0.020
 BFV  plan-4  C80   0.020
 BFV  plan-4  C81   0.020
 BFV  plan-4  C82   0.020
 BFV  plan-4  C83   0.020
 BFV  plan-4  H32   0.020
 BFV  plan-4  H33   0.020
 BFV  plan-4  H34   0.020
 BFV  plan-4  H35   0.020
 BFV  plan-4  H36   0.020

