# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:23:17 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
#
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
 1FV  1FV  N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide  ligand  70  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1FV
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
 1FV  CAM  C  C     0  -0.422   -9.1477   1.0207   0.5725
 1FV  CAH  C  C     0  -0.459  -10.0182   2.2668   0.8140
 1FV  CAN  C  C     0  -0.422   -8.7260   3.1013   0.8635
 1FV  CBF  C  C     0  -0.399   -7.9412   1.7973   1.1396
 1FV  CAZ  C  C     0   0.571   -6.6165   1.6327   0.4407
 1FV  OAA  O  O     0  -0.504   -6.5245   1.6666  -0.7809
 1FV  NAV  N  NH1   0  -0.639   -5.5525   1.4741   1.2445
 1FV  CAI  C  CH2   0  -0.280   -4.2041   1.2823   0.7630
 1FV  CAG  C  CH2   0  -0.489   -3.9010  -0.1708   0.4170
 1FV  CAJ  C  CH2   0  -0.240   -2.4459  -0.3539   0.0192
 1FV  NAW  N  NH1   0  -0.675   -2.1924  -1.7408  -0.2985
 1FV  C4   C  CR6   0   0.534   -0.9804  -2.2408  -0.5726
 1FV  N3   N  N     0  -0.535    0.0562  -1.4124  -0.5695
 1FV  C5   C  CR6   0  -0.087   -0.8214  -3.6278  -0.8513
 1FV  CBG  C  CH1   0  -0.339   -1.9839  -4.5458  -0.8711
 1FV  CAO  C  CH2   0  -0.482   -2.6532  -4.9346   0.4230
 1FV  CAP  C  CH2   0  -0.492   -1.8644  -5.9437  -0.3495
 1FV  C6   C  CR16  0  -0.052    0.4659  -4.0161  -1.1063
 1FV  N1   N  N     0  -0.501    1.5251  -3.1964  -1.1016
 1FV  C2   C  CR6   0   0.592    1.2587  -1.9296  -0.8332
 1FV  NAX  N  NH1   0  -0.771    2.2648  -1.0052  -0.8036
 1FV  CBB  C  CR6   0   0.387    3.6336  -1.1179  -1.0095
 1FV  CAF  C  CR16  0  -0.400    4.3711   0.0680  -0.9192
 1FV  CAD  C  CR16  0  -0.333    4.3083  -2.3100  -1.2911
 1FV  CAB  C  CR16  0  -0.232    5.6848  -2.2859  -1.4663
 1FV  CAC  C  CR16  0  -0.340    6.4097  -1.1076  -1.3697
 1FV  CBA  C  CR6   0   0.095    5.7455   0.0852  -1.0990
 1FV  CAS  C  CH2   0  -0.315    6.4992   1.3910  -1.0524
 1FV  NBH  N  NT    0  -0.421    5.9876   2.2991  -0.0515
 1FV  CAQ  C  CH2   0  -0.301    6.4376   3.6630  -0.2549
 1FV  CAK  C  CH2   0  -0.187    5.8071   4.5713   0.7837
 1FV  OAY  O  O2    0  -0.486    6.1048   4.1466   2.0954
 1FV  CAL  C  CH2   0  -0.186    5.6798   2.8171   2.3020
 1FV  CAR  C  CH2   0  -0.300    6.3024   1.8677   1.2972
 1FV  H1   H  H     0   0.237   -9.4225   0.0927   1.0734
 1FV  H2   H  H     0   0.232   -9.0191   0.8239  -0.4923
 1FV  H3   H  H     0   0.232  -10.7565   2.5226   0.0542
 1FV  H4   H  H     0   0.229  -10.5166   2.2325   1.7837
 1FV  H5   H  H     0   0.232   -8.4775   3.5115  -0.1163
 1FV  H6   H  H     0   0.239   -8.6488   3.8931   1.6079
 1FV  H7   H  H     0   0.261   -7.8485   1.6314   2.2154
 1FV  H8   H  HNH1  0   0.400   -5.7026   1.4220   2.2383
 1FV  H9   H  HCH2  0   0.243   -4.0402   1.9204  -0.1063
 1FV  H10  H  HCH2  0   0.251   -3.5254   1.6281   1.5441
 1FV  H11  H  HCH2  0   0.239   -4.1259  -0.8012   1.2819
 1FV  H12  H  HCH2  0   0.244   -4.5537  -0.4945  -0.3977
 1FV  H13  H  HCH2  0   0.232   -2.2056   0.2818  -0.8389
 1FV  H14  H  HCH2  0   0.232   -1.7941  -0.0319   0.8366
 1FV  H15  H  HNH1  0   0.414   -2.9678  -2.3826  -0.2841
 1FV  H16  H  HCH1  0   0.280   -2.6593  -4.4200  -1.7138
 1FV  H17  H  HCH2  0   0.253   -2.2230  -4.5559   1.3418
 1FV  H18  H  HCH2  0   0.257   -3.7323  -5.0191   0.4329
 1FV  H19  H  HCH2  0   0.257   -2.4023  -6.7234  -0.8724
 1FV  H20  H  HCH2  0   0.251   -0.9108  -6.2571   0.0556
 1FV  H21  H  HCR6  0   0.255    0.6771  -5.0580  -1.3276
 1FV  H22  H  HNH1  0   0.401    1.9368  -0.0751  -0.5933
 1FV  H23  H  HCR6  0   0.253    3.8654   0.9991  -0.6872
 1FV  H24  H  HCR6  0   0.279    3.7646  -3.2374  -1.3658
 1FV  H25  H  HCR6  0   0.250    6.1985  -3.2154  -1.6780
 1FV  H26  H  HCR6  0   0.242    7.4850  -1.1143  -1.5006
 1FV  H27  H  HCH2  0   0.213    7.5752   1.1874  -0.9200
 1FV  H28  H  HCH2  0   0.254    6.4040   1.8796  -2.0275
 1FV  H30  H  HCH2  0   0.196    7.5366   3.7498  -0.2027
 1FV  H31  H  HCH2  0   0.242    6.1338   4.0011  -1.2488
 1FV  H32  H  HCH2  0   0.236    6.1879   5.5881   0.6745
 1FV  H33  H  HCH2  0   0.199    4.7194   4.5987   0.6265
 1FV  H34  H  HCH2  0   0.235    5.9700   2.5355   3.3152
 1FV  H35  H  HCH2  0   0.199    4.5849   2.7474   2.2314
 1FV  H36  H  HCH2  0   0.244    5.9024   0.8659   1.4684
 1FV  H37  H  HCH2  0   0.199    7.3934   1.8139   1.4590

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
 1FV  CAO  CAP  single    1.496  0.020  1.496
 1FV  CAO  CBG  single    1.508  0.020  1.508
 1FV  CAP  CBG  single    1.497  0.020  1.497
 1FV  CBG  C5   single    1.481  0.020  1.481
 1FV  CAN  CBF  single    1.547  0.020  1.547
 1FV  CAN  CAH  single    1.539  0.020  1.539
 1FV  C6   C5   aromatic  1.369  0.020  1.369
 1FV  C6   N1   aromatic  1.339  0.020  1.339
 1FV  C5   C4   aromatic  1.424  0.020  1.424
 1FV  OAA  CAZ  double    1.225  0.020  1.225
 1FV  CBF  CAZ  single    1.507  0.020  1.507
 1FV  CBF  CAM  single    1.543  0.020  1.543
 1FV  CAZ  NAV  single    1.343  0.020  1.343
 1FV  N1   C2   aromatic  1.322  0.020  1.322
 1FV  CAH  CAM  single    1.539  0.020  1.539
 1FV  NAW  C4   single    1.339  0.020  1.339
 1FV  NAW  CAJ  single    1.445  0.020  1.445
 1FV  C4   N3   aromatic  1.327  0.020  1.327
 1FV  NAV  CAI  single    1.445  0.020  1.445
 1FV  C2   N3   aromatic  1.335  0.020  1.335
 1FV  C2   NAX  single    1.367  0.020  1.367
 1FV  CAJ  CAG  single    1.520  0.020  1.520
 1FV  CAG  CAI  single    1.524  0.020  1.524
 1FV  NAX  CBB  single    1.389  0.020  1.389
 1FV  CBB  CAD  aromatic  1.398  0.020  1.398
 1FV  CBB  CAF  aromatic  1.399  0.020  1.399
 1FV  CAD  CAB  aromatic  1.388  0.020  1.388
 1FV  CAF  CBA  aromatic  1.386  0.020  1.386
 1FV  CAB  CAC  aromatic  1.387  0.020  1.387
 1FV  CBA  CAC  aromatic  1.392  0.020  1.392
 1FV  CBA  CAS  single    1.508  0.020  1.508
 1FV  CAR  CAL  single    1.516  0.020  1.516
 1FV  CAR  NBH  single    1.451  0.020  1.451
 1FV  CAL  OAY  single    1.411  0.020  1.411
 1FV  CAS  NBH  single    1.445  0.020  1.445
 1FV  NBH  CAQ  single    1.451  0.020  1.451
 1FV  OAY  CAK  single    1.410  0.020  1.410
 1FV  CAQ  CAK  single    1.517  0.020  1.517
 1FV  CAM  H1   single    0.970  0.020  1.090
 1FV  CAM  H2   single    0.970  0.020  1.090
 1FV  CAH  H3   single    0.970  0.020  1.090
 1FV  CAH  H4   single    0.970  0.020  1.090
 1FV  CAN  H5   single    0.970  0.020  1.090
 1FV  CAN  H6   single    0.970  0.020  1.090
 1FV  CBF  H7   single    0.970  0.020  1.090
 1FV  NAV  H8   single    0.860  0.020  1.020
 1FV  CAI  H9   single    0.970  0.020  1.090
 1FV  CAI  H10  single    0.970  0.020  1.090
 1FV  CAG  H11  single    0.970  0.020  1.090
 1FV  CAG  H12  single    0.970  0.020  1.090
 1FV  CAJ  H13  single    0.970  0.020  1.090
 1FV  CAJ  H14  single    0.970  0.020  1.090
 1FV  NAW  H15  single    0.860  0.020  1.020
 1FV  CBG  H16  single    0.970  0.020  1.090
 1FV  CAO  H17  single    0.970  0.020  1.090
 1FV  CAO  H18  single    0.970  0.020  1.090
 1FV  CAP  H19  single    0.970  0.020  1.090
 1FV  CAP  H20  single    0.970  0.020  1.090
 1FV  C6   H21  single    0.930  0.020  1.080
 1FV  NAX  H22  single    0.860  0.020  1.020
 1FV  CAF  H23  single    0.930  0.020  1.080
 1FV  CAD  H24  single    0.930  0.020  1.080
 1FV  CAB  H25  single    0.930  0.020  1.080
 1FV  CAC  H26  single    0.930  0.020  1.080
 1FV  CAS  H27  single    0.970  0.020  1.090
 1FV  CAS  H28  single    0.970  0.020  1.090
 1FV  CAQ  H30  single    0.970  0.020  1.090
 1FV  CAQ  H31  single    0.970  0.020  1.090
 1FV  CAK  H32  single    0.970  0.020  1.090
 1FV  CAK  H33  single    0.970  0.020  1.090
 1FV  CAL  H34  single    0.970  0.020  1.090
 1FV  CAL  H35  single    0.970  0.020  1.090
 1FV  CAR  H36  single    0.970  0.020  1.090
 1FV  CAR  H37  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
 1FV  H2   CAM  H1   108.95  3.000
 1FV  H2   CAM  CBF  110.95  3.000
 1FV  H1   CAM  CBF  117.19  3.000
 1FV  H2   CAM  CAH  111.47  3.000
 1FV  H1   CAM  CAH  118.34  3.000
 1FV  CBF  CAM  CAH   88.69  3.000
 1FV  H4   CAH  H3   108.52  3.000
 1FV  H4   CAH  CAN  111.85  3.000
 1FV  H3   CAH  CAN  117.64  3.000
 1FV  H4   CAH  CAM  111.87  3.000
 1FV  H3   CAH  CAM  117.63  3.000
 1FV  CAN  CAH  CAM   88.23  3.000
 1FV  H6   CAN  H5   108.92  3.000
 1FV  H6   CAN  CBF  117.05  3.000
 1FV  H5   CAN  CBF  111.21  3.000
 1FV  H6   CAN  CAH  118.39  3.000
 1FV  H5   CAN  CAH  111.49  3.000
 1FV  CBF  CAN  CAH   88.55  3.000
 1FV  H7   CBF  CAZ  111.45  3.000
 1FV  H7   CBF  CAN  110.29  3.000
 1FV  CAZ  CBF  CAN  117.08  3.000
 1FV  H7   CBF  CAM  110.61  3.000
 1FV  CAZ  CBF  CAM  117.52  3.000
 1FV  CAN  CBF  CAM   87.82  3.000
 1FV  NAV  CAZ  OAA  122.71  3.000
 1FV  NAV  CAZ  CBF  115.58  3.000
 1FV  OAA  CAZ  CBF  121.70  3.000
 1FV  H8   NAV  CAI  117.48  3.000
 1FV  H8   NAV  CAZ  118.62  3.000
 1FV  CAI  NAV  CAZ  123.76  3.000
 1FV  H10  CAI  H9   106.96  3.000
 1FV  H10  CAI  CAG  109.93  3.000
 1FV  H9   CAI  CAG  110.30  3.000
 1FV  H10  CAI  NAV  107.46  3.000
 1FV  H9   CAI  NAV  109.16  3.000
 1FV  CAG  CAI  NAV  112.82  3.000
 1FV  H12  CAG  H11  107.22  3.000
 1FV  H12  CAG  CAJ  109.93  3.000
 1FV  H11  CAG  CAJ  109.54  3.000
 1FV  H12  CAG  CAI  109.44  3.000
 1FV  H11  CAG  CAI  109.22  3.000
 1FV  CAJ  CAG  CAI  111.39  3.000
 1FV  H14  CAJ  H13  106.50  3.000
 1FV  H14  CAJ  NAW  110.01  3.000
 1FV  H13  CAJ  NAW  110.27  3.000
 1FV  H14  CAJ  CAG  109.84  3.000
 1FV  H13  CAJ  CAG  110.21  3.000
 1FV  NAW  CAJ  CAG  109.95  3.000
 1FV  H15  NAW  C4   117.51  3.000
 1FV  H15  NAW  CAJ  118.27  3.000
 1FV  C4   NAW  CAJ  124.19  3.000
 1FV  C5   C4   N3   121.43  3.000
 1FV  N3   C4   NAW  118.25  3.000
 1FV  C5   C4   NAW  120.32  3.000
 1FV  C2   N3   C4   117.46  3.000
 1FV  C6   C5   CBG  124.04  3.000
 1FV  C6   C5   C4   114.71  3.000
 1FV  CBG  C5   C4   121.24  3.000
 1FV  H16  CBG  CAP  115.32  3.000
 1FV  H16  CBG  CAO  114.79  3.000
 1FV  CAP  CBG  CAO   59.70  3.000
 1FV  H16  CBG  C5   115.22  3.000
 1FV  CAP  CBG  C5   120.76  3.000
 1FV  CAO  CBG  C5   119.78  3.000
 1FV  H18  CAO  H17  114.56  3.000
 1FV  H18  CAO  CAP  118.54  3.000
 1FV  H17  CAO  CAP  117.69  3.000
 1FV  H18  CAO  CBG  118.06  3.000
 1FV  H17  CAO  CBG  117.49  3.000
 1FV  CAP  CAO  CBG   59.78  3.000
 1FV  H20  CAP  H19  114.21  3.000
 1FV  H20  CAP  CAO  117.82  3.000
 1FV  H19  CAP  CAO  118.27  3.000
 1FV  H20  CAP  CBG  118.10  3.000
 1FV  H19  CAP  CBG  117.71  3.000
 1FV  CAO  CAP  CBG   60.52  3.000
 1FV  H21  C6   N1   115.73  3.000
 1FV  H21  C6   C5   119.55  3.000
 1FV  N1   C6   C5   124.72  3.000
 1FV  C2   N1   C6   115.33  3.000
 1FV  NAX  C2   N1   120.28  3.000
 1FV  NAX  C2   N3   113.37  3.000
 1FV  N1   C2   N3   126.35  3.000
 1FV  H22  NAX  CBB  115.24  3.000
 1FV  H22  NAX  C2   112.89  3.000
 1FV  CBB  NAX  C2   131.88  3.000
 1FV  CAD  CBB  CAF  118.76  3.000
 1FV  CAF  CBB  NAX  116.17  3.000
 1FV  CAD  CBB  NAX  125.07  3.000
 1FV  H23  CAF  CBA  118.64  3.000
 1FV  H23  CAF  CBB  119.71  3.000
 1FV  CBA  CAF  CBB  121.64  3.000
 1FV  H24  CAD  CAB  120.44  3.000
 1FV  H24  CAD  CBB  120.27  3.000
 1FV  CAB  CAD  CBB  119.28  3.000
 1FV  H25  CAB  CAC  119.67  3.000
 1FV  H25  CAB  CAD  118.70  3.000
 1FV  CAC  CAB  CAD  121.63  3.000
 1FV  H26  CAC  CBA  120.17  3.000
 1FV  H26  CAC  CAB  120.35  3.000
 1FV  CBA  CAC  CAB  119.49  3.000
 1FV  CAS  CBA  CAC  120.63  3.000
 1FV  CAS  CBA  CAF  120.14  3.000
 1FV  CAC  CBA  CAF  119.19  3.000
 1FV  H28  CAS  H27  105.91  3.000
 1FV  H28  CAS  NBH  107.80  3.000
 1FV  H27  CAS  NBH  112.22  3.000
 1FV  H28  CAS  CBA  108.38  3.000
 1FV  H27  CAS  CBA  109.35  3.000
 1FV  NBH  CAS  CBA  112.86  3.000
 1FV  CAR  NBH  CAQ  110.04  3.000
 1FV  CAQ  NBH  CAS  112.57  3.000
 1FV  CAR  NBH  CAS  112.35  3.000
 1FV  H31  CAQ  H30  107.19  3.000
 1FV  H31  CAQ  CAK  108.77  3.000
 1FV  H30  CAQ  CAK  109.53  3.000
 1FV  H31  CAQ  NBH  109.41  3.000
 1FV  H30  CAQ  NBH  112.10  3.000
 1FV  CAK  CAQ  NBH  109.76  3.000
 1FV  H33  CAK  H32  107.92  3.000
 1FV  H33  CAK  OAY  110.44  3.000
 1FV  H32  CAK  OAY  107.46  3.000
 1FV  H33  CAK  CAQ  109.16  3.000
 1FV  H32  CAK  CAQ  110.14  3.000
 1FV  OAY  CAK  CAQ  111.64  3.000
 1FV  CAL  OAY  CAK  110.88  3.000
 1FV  H35  CAL  H34  107.95  3.000
 1FV  H35  CAL  CAR  109.07  3.000
 1FV  H34  CAL  CAR  110.16  3.000
 1FV  H35  CAL  OAY  110.50  3.000
 1FV  H34  CAL  OAY  107.40  3.000
 1FV  CAR  CAL  OAY  111.67  3.000
 1FV  H37  CAR  H36  107.11  3.000
 1FV  H37  CAR  CAL  109.82  3.000
 1FV  H36  CAR  CAL  108.67  3.000
 1FV  H37  CAR  NBH  111.42  3.000
 1FV  H36  CAR  NBH  109.82  3.000
 1FV  CAL  CAR  NBH  109.93  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
 1FV  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 1FV  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 1FV  CONST_03  C6   C5   C4   N3      0.00   0.0  0
 1FV  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 1FV  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 1FV  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 1FV  CONST_07  CAC  CAB  CAD  CBB     0.00   0.0  0
 1FV  CONST_08  CAC  CBA  CAF  CBB     0.00   0.0  0
 1FV  CONST_09  CAB  CAD  CBB  CAF     0.00   0.0  0
 1FV  CONST_10  CAB  CAC  CBA  CAF     0.00   0.0  0
 1FV  CONST_11  CBA  CAF  CBB  CAD     0.00   0.0  0
 1FV  CONST_12  CBA  CAC  CAB  CAD     0.00   0.0  0
 1FV  CONST_13  CBG  C5   C4   N3    180.00   0.0  0
 1FV  CONST_14  N1   C6   C5   CBG   180.00   0.0  0
 1FV  CONST_15  CBG  C5   C4   NAW     0.00   0.0  0
 1FV  CONST_16  C6   C5   C4   NAW   180.00   0.0  0
 1FV  CONST_17  C2   N3   C4   NAW   180.00   0.0  0
 1FV  CONST_18  NAX  C2   N3   C4    180.00   0.0  0
 1FV  CONST_19  NAX  C2   N1   C6    180.00   0.0  0
 1FV  CONST_20  CAB  CAD  CBB  NAX   180.00   0.0  0
 1FV  CONST_21  CBA  CAF  CBB  NAX   180.00   0.0  0
 1FV  CONST_22  CAS  CBA  CAF  CBB   180.00   0.0  0
 1FV  CONST_23  CAS  CBA  CAC  CAB   180.00   0.0  0
 1FV  CONST_24  H21  C6   C5   C4    180.00   0.0  0
 1FV  CONST_25  H25  CAB  CAD  CBB   180.00   0.0  0
 1FV  CONST_26  H24  CAD  CBB  CAF   180.00   0.0  0
 1FV  CONST_27  H26  CAC  CBA  CAF   180.00   0.0  0
 1FV  CONST_28  H23  CAF  CBB  CAD   180.00   0.0  0
 1FV  CONST_29  C5   C4   NAW  CAJ   180.00   0.0  0
 1FV  CONST_30  N3   C4   NAW  CAJ     0.00   0.0  0
 1FV  CONST_31  H15  NAW  C4   N3    180.00   0.0  0
 1FV  CONST_32  CAI  NAV  CAZ  CBF   180.00   0.0  0
 1FV  CONST_33  H8   NAV  CAZ  CBF     0.00   0.0  0
 1FV  CONST_34  CAI  NAV  CAZ  OAA     0.00   0.0  0
 1FV  Var_01    CBF  CAN  CAH  CAM   -19.43  30.0  1
 1FV  Var_02    CAO  CBG  C5   C4    -72.43  30.0  1
 1FV  Var_03    CAP  CAO  CBG  C5   -110.38  30.0  1
 1FV  Var_04    OAY  CAL  CAR  NBH   -56.92  30.0  1
 1FV  Var_05    OAY  CAK  CAQ  NBH    57.29  30.0  1
 1FV  Var_06    CAL  CAR  NBH  CAQ    56.67  30.0  1
 1FV  Var_07    CAR  CAL  OAY  CAK    57.01  30.0  1
 1FV  Var_08    CAR  NBH  CAQ  CAK   -56.80  30.0  1
 1FV  Var_09    CBB  NAX  C2   N3    179.65  30.0  2
 1FV  Var_10    CAD  CBB  NAX  C2     -1.18  30.0  2
 1FV  Var_11    NBH  CAS  CBA  CAF    37.98  30.0  2
 1FV  Var_12    C4   NAW  CAJ  CAG  -174.01  30.0  1
 1FV  Var_13    CAG  CAI  NAV  CAZ   -83.92  30.0  3
 1FV  Var_14    CAJ  CAG  CAI  NAV  -175.53  30.0  1
 1FV  Var_15    NAW  CAJ  CAG  CAI   179.86  30.0  1

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
 1FV  chir_01  CBF  CAN  CAZ  CAM  positiv
 1FV  chir_02  CBG  CAO  CAP  C5   both

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
 1FV  plan-1  CAJ  0.020
 1FV  plan-1  NAW  0.020
 1FV  plan-1  C4   0.020
 1FV  plan-1  H15  0.020
 1FV  plan-2  NAW  0.020
 1FV  plan-2  C4   0.020
 1FV  plan-2  N3   0.020
 1FV  plan-2  C5   0.020
 1FV  plan-2  CBG  0.020
 1FV  plan-2  C6   0.020
 1FV  plan-2  N1   0.020
 1FV  plan-2  C2   0.020
 1FV  plan-2  NAX  0.020
 1FV  plan-2  H21  0.020
 1FV  plan-3  NAX  0.020
 1FV  plan-3  CBB  0.020
 1FV  plan-3  CAF  0.020
 1FV  plan-3  CAD  0.020
 1FV  plan-3  CAB  0.020
 1FV  plan-3  CAC  0.020
 1FV  plan-3  CBA  0.020
 1FV  plan-3  CAS  0.020
 1FV  plan-3  H23  0.020
 1FV  plan-3  H24  0.020
 1FV  plan-3  H25  0.020
 1FV  plan-3  H26  0.020
 1FV  plan-4  CBF  0.020
 1FV  plan-4  CAZ  0.020
 1FV  plan-4  OAA  0.020
 1FV  plan-4  NAV  0.020
 1FV  plan-4  CAI  0.020
 1FV  plan-4  H8   0.020

