# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:08:43 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@H]6CNC(=O)CO6)c(cc15)C#N
#
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
 FNV  FNV  4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  72  42  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FNV
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
 FNV  C4   C  CR56  0  -0.027  -6.0915   0.2308  -1.5940
 FNV  C5   C  CR56  0   0.030  -5.3328  -0.5088  -0.6944
 FNV  C6   C  CR6   0   0.539  -4.1511  -1.0888  -1.2292
 FNV  N1   N  N     0  -0.476  -3.8577  -0.9028  -2.5166
 FNV  N3   N  N     0  -0.440  -5.8002   0.4203  -2.8813
 FNV  C2   C  CR16  0   0.044  -4.6856  -0.1752  -3.2574
 FNV  CAI  C  CR16  0  -0.311   3.9505  -2.2973  -1.3158
 FNV  CAJ  C  CR16  0  -0.313   4.9805  -1.4183  -1.0718
 FNV  CAK  C  CR15  0  -0.227  -5.9045  -0.5412   0.6124
 FNV  CAL  C  CR15  0  -0.396   4.7524  -0.8634   2.4842
 FNV  CAM  C  CH2   0  -0.452  -1.7133  -3.5924  -0.0627
 FNV  CAN  C  CH2   0  -0.432  -0.9404  -1.3801  -0.9179
 FNV  CAO  C  CH2   0  -0.280  -0.3741  -4.1683  -0.4944
 FNV  CAP  C  CH2   0  -0.279   0.3712  -2.0433  -1.3094
 FNV  CAQ  C  CH2   0  -0.297   4.9940   3.1209  -1.3878
 FNV  CAR  C  CH2   0  -0.243   7.7939   2.6879  -1.0142
 FNV  CAS  C  CH2   0  -0.363   1.9793  -3.7264  -0.6825
 FNV  CBB  C  C     0   0.486   5.9869   4.1994  -1.7798
 FNV  CBC  C  CR6   0  -0.005   3.2565  -2.3719   1.0084
 FNV  CBD  C  CR5   0  -0.174  -7.0607   0.1592   0.6908
 FNV  CBE  C  CR5   0   0.315   5.8276  -0.0848   2.1468
 FNV  CBF  C  CR6   0   0.050   3.0880  -2.7774  -0.3074
 FNV  CBH  C  CR56  0   0.047   4.3039  -1.4700   1.2807
 FNV  CBK  C  CR56  0   0.393   5.1511  -1.0065   0.2499
 FNV  CBL  C  CH1   0  -0.066  -2.0793  -2.3962  -0.9305
 FNV  CBM  C  CH1   0   0.004   6.6798   1.9547  -0.2924
 FNV  CBP  C  CT    0   0.990  -7.6424   1.6594   2.5927
 FNV  FAD  F  F     0  -0.302  -6.3713   1.7522   3.0034
 FNV  FAE  F  F     0  -0.306  -7.8688   2.7115   1.7932
 FNV  FAF  F  F     0  -0.306  -8.4173   1.8140   3.6740
 FNV  NAB  N  NS    0  -0.236   7.2591   1.3654   3.7050
 FNV  NAX  N  NH1   0  -0.628   7.2788   3.9274  -1.5588
 FNV  NAY  N  NH1   0  -0.672  -3.3334  -1.8273  -0.4741
 FNV  NBN  N  NT    0  -0.396   0.6665  -3.1628  -0.4390
 FNV  NBO  N  NR5   0  -0.578   6.0819  -0.1729   0.7960
 FNV  OAZ  O  O2    0  -0.473   5.5636   1.8619  -1.1426
 FNV  SBA  S  S2    0   0.234  -7.4958   0.8889  -0.8285
 FNV  H1   H  HCR6  0   0.256  -4.4047  -0.0559  -4.2985
 FNV  H2   H  HCH3  0   0.254   1.4652  -2.2250   2.1780
 FNV  H3   H  HCH3  0   0.244   2.0344  -3.8641   1.9753
 FNV  H4   H  HCH3  0   0.236   2.8716  -2.7846   3.0842
 FNV  H5   H  HCR6  0   0.250   3.7871  -2.6337  -2.3329
 FNV  H6   H  HCR6  0   0.262   5.6125  -1.0652  -1.8749
 FNV  H7   H  HCR5  0   0.277  -5.4869  -1.0679   1.4600
 FNV  H8   H  HCR5  0   0.274   4.3523  -0.9750   3.4789
 FNV  H9   H  HCH2  0   0.246  -2.4846  -4.3625  -0.1312
 FNV  H10  H  HCH2  0   0.228  -1.6459  -3.2822   0.9850
 FNV  H11  H  HCH2  0   0.222  -0.8486  -0.9528   0.0850
 FNV  H12  H  HCH2  0   0.240  -1.1581  -0.5629  -1.6079
 FNV  H13  H  HCH2  0   0.239  -0.1021  -4.9906   0.1718
 FNV  H14  H  HCH2  0   0.189  -0.4733  -4.6007  -1.5069
 FNV  H15  H  HCH2  0   0.186   0.3222  -2.3581  -2.3686
 FNV  H16  H  HCH2  0   0.245   1.1795  -1.3135  -1.2384
 FNV  H17  H  HCH2  0   0.253   4.4450   3.4901  -0.5097
 FNV  H18  H  HCH2  0   0.277   4.2730   3.0066  -2.1982
 FNV  H19  H  HCH2  0   0.263   8.6046   2.9141  -0.3209
 FNV  H20  H  HCH2  0   0.246   8.2052   2.0603  -1.8113
 FNV  H21  H  HCH2  0   0.218   2.1065  -4.0389  -1.7329
 FNV  H22  H  HCH2  0   0.246   2.0637  -4.6387  -0.0837
 FNV  H23  H  HCH2  0   0.313  -8.9796   0.3094   1.6423
 FNV  H24  H  HCH2  0   0.317  -7.7304  -0.4598   2.6053
 FNV  H25  H  HCH2  0   0.291   7.3807  -0.0198  -0.8046
 FNV  H26  H  HCH2  0   0.295   8.0069   0.5974   0.7058
 FNV  H27  H  HCH1  0   0.242  -2.2276  -2.7439  -1.9565
 FNV  H28  H  HCH1  0   0.244   6.4148   2.5119   0.6201
 FNV  H29  H  HNH1  0   0.404   7.9491   4.6312  -1.8322
 FNV  H30  H  HNH1  0   0.403  -3.5269  -1.8845   0.5132
 FNV  CAT  C  CH2   0  -0.720  -7.9179   0.3487   1.8965
 FNV  CAA  C  CH3   0  -0.732   2.3660  -2.8368   2.1206
 FNV  CAG  C  CSP   0   0.011   6.6188   0.7134   3.0008
 FNV  CAU  C  CH2   0  -0.367   7.1100   0.5486   0.0859
 FNV  OAC  O  O     0  -0.503   5.5884   5.2621  -2.2368

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
 FNV  OAC  CBB  double    1.224  0.020  1.224
 FNV  CAO  CAM  single    1.520  0.020  1.520
 FNV  CAO  NBN  single    1.448  0.020  1.448
 FNV  CAM  CBL  single    1.522  0.020  1.522
 FNV  CAQ  CBB  single    1.517  0.020  1.517
 FNV  CAQ  OAZ  single    1.403  0.020  1.403
 FNV  CBB  NAX  single    1.339  0.020  1.339
 FNV  CAS  NBN  single    1.449  0.020  1.449
 FNV  CAS  CBF  single    1.507  0.020  1.507
 FNV  NBN  CAP  single    1.449  0.020  1.449
 FNV  OAZ  CBM  single    1.406  0.020  1.406
 FNV  FAD  CBP  single    1.339  0.020  1.339
 FNV  CAI  CBF  aromatic  1.411  0.020  1.411
 FNV  CAI  CAJ  aromatic  1.376  0.020  1.376
 FNV  CBF  CBC  aromatic  1.387  0.020  1.387
 FNV  CBL  NAY  single    1.451  0.020  1.451
 FNV  CBL  CAN  single    1.526  0.020  1.526
 FNV  NAX  CAR  single    1.448  0.020  1.448
 FNV  N1   C2   aromatic  1.328  0.020  1.328
 FNV  N1   C6   aromatic  1.334  0.020  1.334
 FNV  CAJ  CBK  aromatic  1.395  0.020  1.395
 FNV  NAY  C6   single    1.336  0.020  1.336
 FNV  C2   N3   aromatic  1.318  0.020  1.318
 FNV  FAF  CBP  single    1.339  0.020  1.339
 FNV  CBC  CAA  single    1.499  0.020  1.499
 FNV  CBC  CBH  aromatic  1.409  0.020  1.409
 FNV  C6   C5   aromatic  1.421  0.020  1.421
 FNV  CAP  CAN  single    1.521  0.020  1.521
 FNV  CBP  FAE  single    1.341  0.020  1.341
 FNV  CBP  CAT  single    1.510  0.020  1.510
 FNV  N3   C4   aromatic  1.333  0.020  1.333
 FNV  C5   C4   aromatic  1.390  0.020  1.390
 FNV  C5   CAK  aromatic  1.427  0.020  1.427
 FNV  CBM  CAR  single    1.517  0.020  1.517
 FNV  CBM  CAU  single    1.518  0.020  1.518
 FNV  CBK  CBH  aromatic  1.412  0.020  1.412
 FNV  CBK  NBO  aromatic  1.364  0.020  1.364
 FNV  C4   SBA  aromatic  1.729  0.020  1.729
 FNV  CBH  CAL  aromatic  1.420  0.020  1.420
 FNV  CAK  CBD  aromatic  1.354  0.020  1.354
 FNV  CBD  SBA  aromatic  1.741  0.020  1.741
 FNV  CBD  CAT  single    1.492  0.020  1.492
 FNV  NBO  CAU  single    1.443  0.020  1.443
 FNV  NBO  CBE  aromatic  1.377  0.020  1.377
 FNV  CAL  CBE  aromatic  1.370  0.020  1.370
 FNV  CBE  CAG  single    1.412  0.020  1.412
 FNV  CAG  NAB  triple    1.154  0.020  1.154
 FNV  C2   H1   single    0.930  0.020  1.080
 FNV  CAA  H2   single    0.970  0.020  1.090
 FNV  CAA  H3   single    0.970  0.020  1.090
 FNV  CAA  H4   single    0.970  0.020  1.090
 FNV  CAI  H5   single    0.930  0.020  1.080
 FNV  CAJ  H6   single    0.930  0.020  1.080
 FNV  CAK  H7   single    0.930  0.020  1.080
 FNV  CAL  H8   single    0.930  0.020  1.080
 FNV  CAM  H9   single    0.970  0.020  1.090
 FNV  CAM  H10  single    0.970  0.020  1.090
 FNV  CAN  H11  single    0.970  0.020  1.090
 FNV  CAN  H12  single    0.970  0.020  1.090
 FNV  CAO  H13  single    0.970  0.020  1.090
 FNV  CAO  H14  single    0.970  0.020  1.090
 FNV  CAP  H15  single    0.970  0.020  1.090
 FNV  CAP  H16  single    0.970  0.020  1.090
 FNV  CAQ  H17  single    0.970  0.020  1.090
 FNV  CAQ  H18  single    0.970  0.020  1.090
 FNV  CAR  H19  single    0.970  0.020  1.090
 FNV  CAR  H20  single    0.970  0.020  1.090
 FNV  CAS  H21  single    0.970  0.020  1.090
 FNV  CAS  H22  single    0.970  0.020  1.090
 FNV  CAT  H23  single    0.970  0.020  1.090
 FNV  CAT  H24  single    0.970  0.020  1.090
 FNV  CAU  H25  single    0.970  0.020  1.090
 FNV  CAU  H26  single    0.970  0.020  1.090
 FNV  CBL  H27  single    0.970  0.020  1.090
 FNV  CBM  H28  single    0.970  0.020  1.090
 FNV  NAX  H29  single    0.860  0.020  1.020
 FNV  NAY  H30  single    0.860  0.020  1.020

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
 FNV  SBA  C4   N3   123.41  3.000
 FNV  SBA  C4   C5   111.05  3.000
 FNV  N3   C4   C5   125.53  3.000
 FNV  CAK  C5   C6   131.97  3.000
 FNV  CAK  C5   C4   112.71  3.000
 FNV  C6   C5   C4   115.32  3.000
 FNV  NAY  C6   N1   119.22  3.000
 FNV  NAY  C6   C5   121.47  3.000
 FNV  N1   C6   C5   119.30  3.000
 FNV  C2   N1   C6   118.54  3.000
 FNV  C2   N3   C4   113.32  3.000
 FNV  H1   C2   N3   116.29  3.000
 FNV  H1   C2   N1   115.73  3.000
 FNV  N3   C2   N1   127.98  3.000
 FNV  H5   CAI  CBF  118.23  3.000
 FNV  H5   CAI  CAJ  118.53  3.000
 FNV  CBF  CAI  CAJ  123.24  3.000
 FNV  H6   CAJ  CBK  122.41  3.000
 FNV  H6   CAJ  CAI  120.96  3.000
 FNV  CBK  CAJ  CAI  116.62  3.000
 FNV  H7   CAK  CBD  122.42  3.000
 FNV  H7   CAK  C5   125.03  3.000
 FNV  CBD  CAK  C5   112.55  3.000
 FNV  H8   CAL  CBH  128.36  3.000
 FNV  H8   CAL  CBE  125.27  3.000
 FNV  CBH  CAL  CBE  106.37  3.000
 FNV  H10  CAM  H9   107.65  3.000
 FNV  H10  CAM  CBL  109.74  3.000
 FNV  H9   CAM  CBL  110.39  3.000
 FNV  H10  CAM  CAO  108.96  3.000
 FNV  H9   CAM  CAO  109.71  3.000
 FNV  CBL  CAM  CAO  110.34  3.000
 FNV  H12  CAN  H11  107.69  3.000
 FNV  H12  CAN  CBL  110.14  3.000
 FNV  H11  CAN  CBL  109.28  3.000
 FNV  H12  CAN  CAP  109.62  3.000
 FNV  H11  CAN  CAP  109.51  3.000
 FNV  CBL  CAN  CAP  110.55  3.000
 FNV  H14  CAO  H13  106.65  3.000
 FNV  H14  CAO  NBN  111.78  3.000
 FNV  H13  CAO  NBN  108.69  3.000
 FNV  H14  CAO  CAM  109.22  3.000
 FNV  H13  CAO  CAM  109.34  3.000
 FNV  NBN  CAO  CAM  111.04  3.000
 FNV  H16  CAP  H15  106.58  3.000
 FNV  H16  CAP  NBN  109.07  3.000
 FNV  H15  CAP  NBN  111.38  3.000
 FNV  H16  CAP  CAN  109.29  3.000
 FNV  H15  CAP  CAN  109.42  3.000
 FNV  NBN  CAP  CAN  110.99  3.000
 FNV  H18  CAQ  H17  107.37  3.000
 FNV  H18  CAQ  OAZ  107.70  3.000
 FNV  H17  CAQ  OAZ  111.37  3.000
 FNV  H18  CAQ  CBB  108.37  3.000
 FNV  H17  CAQ  CBB  107.12  3.000
 FNV  OAZ  CAQ  CBB  114.66  3.000
 FNV  H20  CAR  H19  107.61  3.000
 FNV  H20  CAR  NAX  110.52  3.000
 FNV  H19  CAR  NAX  109.02  3.000
 FNV  H20  CAR  CBM  110.21  3.000
 FNV  H19  CAR  CBM  110.11  3.000
 FNV  NAX  CAR  CBM  109.35  3.000
 FNV  H22  CAS  H21  106.01  3.000
 FNV  H22  CAS  NBN  107.58  3.000
 FNV  H21  CAS  NBN  112.00  3.000
 FNV  H22  CAS  CBF  109.39  3.000
 FNV  H21  CAS  CBF  109.30  3.000
 FNV  NBN  CAS  CBF  112.32  3.000
 FNV  OAC  CBB  NAX  123.54  3.000
 FNV  NAX  CBB  CAQ  116.38  3.000
 FNV  OAC  CBB  CAQ  120.05  3.000
 FNV  CBH  CBC  CBF  117.44  3.000
 FNV  CBH  CBC  CAA  119.80  3.000
 FNV  CBF  CBC  CAA  122.76  3.000
 FNV  SBA  CBD  CAT  120.58  3.000
 FNV  CAT  CBD  CAK  127.10  3.000
 FNV  SBA  CBD  CAK  112.32  3.000
 FNV  NBO  CBE  CAL  110.50  3.000
 FNV  CAL  CBE  CAG  127.76  3.000
 FNV  NBO  CBE  CAG  121.74  3.000
 FNV  CBC  CBF  CAS  120.64  3.000
 FNV  CBC  CBF  CAI  120.28  3.000
 FNV  CAS  CBF  CAI  119.08  3.000
 FNV  CBK  CBH  CBC  120.99  3.000
 FNV  CBK  CBH  CAL  106.79  3.000
 FNV  CBC  CBH  CAL  132.22  3.000
 FNV  NBO  CBK  CBH  108.52  3.000
 FNV  NBO  CBK  CAJ  130.05  3.000
 FNV  CBH  CBK  CAJ  121.43  3.000
 FNV  H27  CBL  NAY  107.62  3.000
 FNV  H27  CBL  CAN  108.70  3.000
 FNV  NAY  CBL  CAN  112.42  3.000
 FNV  H27  CBL  CAM  108.52  3.000
 FNV  CAN  CBL  CAM  109.81  3.000
 FNV  NAY  CBL  CAM  109.67  3.000
 FNV  H28  CBM  OAZ  110.09  3.000
 FNV  H28  CBM  CAU  109.28  3.000
 FNV  OAZ  CBM  CAU  108.33  3.000
 FNV  H28  CBM  CAR  109.05  3.000
 FNV  CAU  CBM  CAR  110.99  3.000
 FNV  OAZ  CBM  CAR  109.10  3.000
 FNV  FAF  CBP  FAE  107.05  3.000
 FNV  FAE  CBP  FAD  106.79  3.000
 FNV  FAF  CBP  FAD  107.08  3.000
 FNV  FAE  CBP  CAT  112.06  3.000
 FNV  FAF  CBP  CAT  111.53  3.000
 FNV  FAD  CBP  CAT  112.01  3.000
 FNV  H29  NAX  CBB  117.03  3.000
 FNV  H29  NAX  CAR  117.52  3.000
 FNV  CBB  NAX  CAR  125.39  3.000
 FNV  H30  NAY  CBL  116.87  3.000
 FNV  H30  NAY  C6   117.88  3.000
 FNV  CBL  NAY  C6   124.62  3.000
 FNV  CAS  NBN  CAP  112.60  3.000
 FNV  CAP  NBN  CAO  111.54  3.000
 FNV  CAS  NBN  CAO  111.99  3.000
 FNV  CBK  NBO  CBE  107.81  3.000
 FNV  CBE  NBO  CAU  125.61  3.000
 FNV  CBK  NBO  CAU  126.51  3.000
 FNV  CBM  OAZ  CAQ  111.63  3.000
 FNV  CBD  SBA  C4    91.37  3.000
 FNV  H24  CAT  H23  106.95  3.000
 FNV  H24  CAT  CBP  108.20  3.000
 FNV  H23  CAT  CBP  108.42  3.000
 FNV  H24  CAT  CBD  109.40  3.000
 FNV  H23  CAT  CBD  111.46  3.000
 FNV  CBP  CAT  CBD  112.22  3.000
 FNV  H4   CAA  H3   107.73  3.000
 FNV  H4   CAA  H2   108.06  3.000
 FNV  H3   CAA  H2   106.54  3.000
 FNV  H4   CAA  CBC  111.45  3.000
 FNV  H3   CAA  CBC  111.99  3.000
 FNV  H2   CAA  CBC  110.84  3.000
 FNV  NAB  CAG  CBE  180.00  3.000
 FNV  H26  CAU  H25  106.44  3.000
 FNV  H26  CAU  NBO  109.17  3.000
 FNV  H25  CAU  NBO  108.55  3.000
 FNV  H26  CAU  CBM  109.45  3.000
 FNV  H25  CAU  CBM  110.46  3.000
 FNV  NBO  CAU  CBM  112.57  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
 FNV  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 FNV  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 FNV  CONST_03  CBD  CAK  C5   C4      0.00   0.0  0
 FNV  CONST_04  CAK  CBD  SBA  C4      0.00   0.0  0
 FNV  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 FNV  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 FNV  CONST_07  CBD  SBA  C4   C5      0.00   0.0  0
 FNV  CONST_08  SBA  CBD  CAK  C5      0.00   0.0  0
 FNV  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 FNV  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 FNV  CONST_11  SBA  C4   C5   C6    180.00   0.0  0
 FNV  CONST_12  CBD  CAK  C5   C6    180.00   0.0  0
 FNV  CONST_13  CAK  C5   C6   N1    180.00   0.0  0
 FNV  CONST_14  CAK  C5   C4   N3    180.00   0.0  0
 FNV  CONST_15  CBD  SBA  C4   N3    180.00   0.0  0
 FNV  CONST_16  SBA  C4   N3   C2    180.00   0.0  0
 FNV  CONST_17  CBH  CBC  CBF  CAI     0.00   0.0  0
 FNV  CONST_18  CBH  CBK  CAJ  CAI     0.00   0.0  0
 FNV  CONST_19  NBO  CBK  CAJ  CAI   180.00   0.0  0
 FNV  CONST_20  CBC  CBF  CAI  CAJ     0.00   0.0  0
 FNV  CONST_21  CBC  CBH  CBK  CAJ     0.00   0.0  0
 FNV  CONST_22  CAL  CBH  CBK  CAJ   180.00   0.0  0
 FNV  CONST_23  CBE  NBO  CBK  CAJ   180.00   0.0  0
 FNV  CONST_24  SBA  C4   C5   CAK     0.00   0.0  0
 FNV  CONST_25  CBF  CBC  CBH  CAL   180.00   0.0  0
 FNV  CONST_26  NBO  CBK  CBH  CAL     0.00   0.0  0
 FNV  CONST_27  CBK  NBO  CBE  CAL     0.00   0.0  0
 FNV  CONST_28  NBO  CBK  CBH  CBC   180.00   0.0  0
 FNV  CONST_29  CBE  CAL  CBH  CBC   180.00   0.0  0
 FNV  CONST_30  CBH  CBK  NBO  CBE     0.00   0.0  0
 FNV  CONST_31  CBK  CBH  CAL  CBE     0.00   0.0  0
 FNV  CONST_32  CBK  CAJ  CAI  CBF     0.00   0.0  0
 FNV  CONST_33  CBK  CBH  CBC  CBF     0.00   0.0  0
 FNV  CONST_34  NBO  CBE  CAL  CBH     0.00   0.0  0
 FNV  CONST_35  CAR  NAX  CBB  CAQ     0.00   0.0  0
 FNV  CONST_36  NAY  C6   C5   C4    180.00   0.0  0
 FNV  CONST_37  CAT  CBD  SBA  C4    180.00   0.0  0
 FNV  CONST_38  CAT  CBD  CAK  C5    180.00   0.0  0
 FNV  CONST_39  NAY  C6   N1   C2    180.00   0.0  0
 FNV  CONST_40  CAI  CBF  CBC  CAA   180.00   0.0  0
 FNV  CONST_41  CBK  CBH  CBC  CAA   180.00   0.0  0
 FNV  CONST_42  CAL  CBH  CBC  CAA     0.00   0.0  0
 FNV  CONST_43  CBK  NBO  CBE  CAG   180.00   0.0  0
 FNV  CONST_44  CBH  CAL  CBE  CAG   180.00   0.0  0
 FNV  CONST_45  CAS  CBF  CAI  CAJ   180.00   0.0  0
 FNV  CONST_46  CAU  NBO  CBK  CAJ     0.00   0.0  0
 FNV  CONST_47  NAY  C6   C5   CAK     0.00   0.0  0
 FNV  CONST_48  CAU  NBO  CBE  CAL   180.00   0.0  0
 FNV  CONST_49  CBH  CBC  CBF  CAS   180.00   0.0  0
 FNV  CONST_50  CBH  CBK  NBO  CAU   180.00   0.0  0
 FNV  CONST_51  CBL  NAY  C6   C5    180.00   0.0  0
 FNV  CONST_52  CBL  NAY  C6   N1      0.00   0.0  0
 FNV  CONST_53  OAC  CBB  NAX  CAR   180.00   0.0  0
 FNV  CONST_54  H1   C2   N3   C4    180.00   0.0  0
 FNV  CONST_55  H7   CAK  C5   C4    180.00   0.0  0
 FNV  CONST_56  H5   CAI  CBF  CBC   180.00   0.0  0
 FNV  CONST_57  H8   CAL  CBH  CBC     0.00   0.0  0
 FNV  CONST_58  H6   CAJ  CAI  CBF   180.00   0.0  0
 FNV  CONST_59  H29  NAX  CBB  CAQ   180.00   0.0  0
 FNV  CONST_60  H30  NAY  C6   C5      0.00   0.0  0
 FNV  Var_01    CAP  NBN  CAO  CAM   -60.04  30.0  1
 FNV  Var_02    CAO  NBN  CAP  CAN    59.67  30.0  1
 FNV  Var_03    CBM  CAR  NAX  CBB   -19.70  30.0  1
 FNV  Var_04    NBN  CAO  CAM  CBL    57.06  30.0  1
 FNV  Var_05    NBN  CAP  CAN  CBL   -56.45  30.0  1
 FNV  Var_06    OAZ  CAQ  CBB  NAX   -14.50  30.0  1
 FNV  Var_07    NBN  CAS  CBF  CAI  -116.20  30.0  2
 FNV  Var_08    CBF  CAS  NBN  CAO  -166.30  30.0  1
 FNV  Var_09    CBM  CAU  NBO  CBE   -83.06  30.0  2
 FNV  Var_10    H17  CAQ  OAZ  CBM   -73.70  30.0  1
 FNV  Var_11    CBP  CAT  CBD  CAK    97.15  30.0  2
 FNV  Var_12    H2   CAA  CBC  CBF   -84.23  30.0  2
 FNV  Var_13    FAD  CBP  CAT  CBD   -59.88  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
 FNV  chir_01  CBL  CAM  NAY  CAN  negativ
 FNV  chir_02  CBM  OAZ  CAR  CAU  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
 FNV  plan-1  C6   0.020
 FNV  plan-1  CBL  0.020
 FNV  plan-1  NAY  0.020
 FNV  plan-1  H30  0.020
 FNV  plan-2  C4   0.020
 FNV  plan-2  C5   0.020
 FNV  plan-2  C6   0.020
 FNV  plan-2  N1   0.020
 FNV  plan-2  N3   0.020
 FNV  plan-2  C2   0.020
 FNV  plan-2  CAK  0.020
 FNV  plan-2  CBD  0.020
 FNV  plan-2  NAY  0.020
 FNV  plan-2  SBA  0.020
 FNV  plan-2  H1   0.020
 FNV  plan-2  H7   0.020
 FNV  plan-2  CAT  0.020
 FNV  plan-3  CAI  0.020
 FNV  plan-3  CAJ  0.020
 FNV  plan-3  CAL  0.020
 FNV  plan-3  CAS  0.020
 FNV  plan-3  CBC  0.020
 FNV  plan-3  CBE  0.020
 FNV  plan-3  CBF  0.020
 FNV  plan-3  CBH  0.020
 FNV  plan-3  CBK  0.020
 FNV  plan-3  NAB  0.020
 FNV  plan-3  NBO  0.020
 FNV  plan-3  H5   0.020
 FNV  plan-3  H6   0.020
 FNV  plan-3  H8   0.020
 FNV  plan-3  CAA  0.020
 FNV  plan-3  CAG  0.020
 FNV  plan-3  CAU  0.020
 FNV  plan-4  CAQ  0.020
 FNV  plan-4  CAR  0.020
 FNV  plan-4  CBB  0.020
 FNV  plan-4  NAX  0.020
 FNV  plan-4  H29  0.020
 FNV  plan-4  OAC  0.020

