# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:54:57 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5
#
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
 QFV  QFV  2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide  ligand  71  42  .  2022-07-22  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_QFV
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
 QFV  C4    C   CR16  0  -0.300   1.7409   0.3487  -2.0956
 QFV  C5    C   CR66  0   0.072   1.8238   0.5145  -0.6960
 QFV  C6    C   CR66  0   0.042   0.6648   0.9186   0.0170
 QFV  C7    C   CR6   0   0.287  -0.5222   1.1539  -0.7147
 QFV  C10   C   CR6   0  -0.108  -3.3534   3.0051   0.5196
 QFV  C13   C   CR16  0  -0.054  -1.6315   4.9676  -0.2790
 QFV  C15   C   CR6   0   0.267  -4.2816   1.9190   0.8954
 QFV  C17   C   CR16  0  -0.007  -5.7841   0.8767   2.3754
 QFV  C22   C   CR16  0  -0.052  -6.4330  -2.1008  -0.4136
 QFV  C24   C   C     0  -0.456  -6.9110  -2.6221  -1.7641
 QFV  C26   C   C     0  -0.291  -6.9409  -4.9266  -0.7741
 QFV  C28   C   C     0  -0.283  -5.6942  -3.2041   0.3456
 QFV  C2    C   CR6   0   0.040  -0.6010   1.0010  -2.0750
 QFV  C3    C   CR16  0  -0.309   0.5659   0.5855  -2.7531
 QFV  O8    O   O2    0  -0.504  -1.6529   1.4781  -0.0054
 QFV  C9    C   CR6   0   0.507  -2.0668   2.7603   0.0204
 QFV  C11   C   CR16  0  -0.167  -3.7278   4.3340   0.6336
 QFV  C12   C   CR16  0  -0.340  -2.8600   5.3409   0.2280
 QFV  N14   N   N     0  -0.432  -1.2393   3.6984  -0.3699
 QFV  C16   C   CR16  0  -0.398  -4.9119   1.9247   2.1372
 QFV  N18   N   N     0  -0.463  -6.0216  -0.0841   1.4988
 QFV  C19   C   CR6   0   0.595  -5.3713   0.0059   0.3325
 QFV  N20   N   N     0  -0.464  -4.5071   0.9733  -0.0010
 QFV  N21   N   NH1   0  -0.672  -5.6037  -0.9325  -0.6028
 QFV  C25   C   C     0  -0.437  -7.7204  -3.9026  -1.5849
 QFV  N27   N   NR16  0  -0.600  -6.5659  -4.3514   0.5056
 QFV  C29   C   CR16  0  -0.310   0.7205   1.0495   1.4250
 QFV  C30   C   CR16  0  -0.262   1.8878   0.8084   2.0938
 QFV  C31   C   CR16  0  -0.281   3.0539   0.4476   1.3941
 QFV  C32   C   CR6   0   0.314   3.0245   0.2976   0.0340
 QFV  N33   N   NC1   0  -0.874   4.1948  -0.0672  -0.6660
 QFV  S34   S   S     0   1.378   4.8849  -1.5466  -0.5325
 QFV  O35   O   OS    0  -0.632   3.8570  -2.4920  -0.1404
 QFV  O36   O   OS    0  -0.642   5.6585  -1.7646  -1.7390
 QFV  C37   C   CR6   0  -0.132   6.0125  -1.4191   0.8386
 QFV  C38   C   CR16  0  -0.255   5.8187  -2.2538   1.9323
 QFV  C39   C   CR16  0  -0.230   6.6830  -2.1950   3.0141
 QFV  C40   C   CR16  0  -0.247   7.7422  -1.3010   3.0032
 QFV  C41   C   CR16  0  -0.197   7.9433  -0.4646   1.9150
 QFV  C42   C   CR6   0  -0.023   7.0820  -0.5260   0.8324
 QFV  CL43  CL  CL    0  -0.095   7.3610   0.5419  -0.4935
 QFV  H1    H   HCR6  0   0.248   2.6061   0.0185  -2.6541
 QFV  H2    H   HCR6  0   0.274  -0.9240   5.7130  -0.6227
 QFV  H3    H   HCR6  0   0.270  -6.3097   0.8062   3.3219
 QFV  H4    H   HCR6  0   0.237  -7.3038  -1.8076   0.1789
 QFV  H5    H   H     0   0.244  -7.5035  -1.8584  -2.2732
 QFV  H6    H   H     0   0.219  -6.0429  -2.8292  -2.4013
 QFV  H7    H   H     0   0.233  -7.5533  -5.8129  -0.5976
 QFV  H8    H   H     0   0.187  -6.0656  -5.2532  -1.3601
 QFV  H9    H   H     0   0.184  -4.7664  -3.4403  -0.2031
 QFV  H10   H   H     0   0.236  -5.4026  -2.8355   1.3313
 QFV  H11   H   HCH3  0   0.253  -2.0200   2.3323  -2.9847
 QFV  H12   H   HCH3  0   0.255  -1.8406   0.7898  -3.8070
 QFV  H13   H   HCH3  0   0.259  -2.7462   0.8914  -2.2918
 QFV  H14   H   HCR6  0   0.261   0.5178   0.4453  -3.8260
 QFV  H15   H   HCR6  0   0.278  -4.7098   4.5832   1.0154
 QFV  H16   H   HCR6  0   0.275  -3.1382   6.3826   0.2950
 QFV  H17   H   HCR6  0   0.272  -4.7220   2.6852   2.8798
 QFV  H18   H   HNH1  0   0.388  -5.0435  -0.8683  -1.4394
 QFV  H19   H   H     0   0.219  -8.6583  -3.6746  -1.0705
 QFV  H20   H   H     0   0.234  -7.9828  -4.3204  -2.5587
 QFV  H21   H   HNR6  0   0.354  -6.1052  -5.0494   1.0739
 QFV  H23   H   HCR6  0   0.258  -0.1632   1.3373   1.9775
 QFV  H24   H   HCR6  0   0.268   1.9279   0.9105   3.1697
 QFV  H25   H   HCR6  0   0.272   3.9782   0.2981   1.9368
 QFV  H26   H   HNC1  0   0.431   4.5434   0.5178  -1.4139
 QFV  H27   H   HCR6  0   0.294   4.9908  -2.9479   1.9422
 QFV  H28   H   HCR6  0   0.279   6.5241  -2.8471   3.8614
 QFV  H29   H   HCR6  0   0.284   8.4193  -1.2465   3.8445
 QFV  H30   H   HCR6  0   0.296   8.7682   0.2344   1.9067
 QFV  C1    C   CH3   0  -0.745  -1.8712   1.2616  -2.8263

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
 QFV  C28  N27   single    1.450  0.020  1.450
 QFV  C28  C22   single    1.529  0.020  1.529
 QFV  N27  C26   single    1.452  0.020  1.452
 QFV  C26  C25   single    1.521  0.020  1.521
 QFV  C1   C2    single    1.499  0.020  1.499
 QFV  N21  C22   single    1.445  0.020  1.445
 QFV  N21  C19   single    1.345  0.020  1.345
 QFV  C3   C2    aromatic  1.412  0.020  1.412
 QFV  C3   C4    aromatic  1.367  0.020  1.367
 QFV  C22  C24   single    1.525  0.020  1.525
 QFV  C2   C7    aromatic  1.371  0.020  1.371
 QFV  N18  C19   aromatic  1.338  0.020  1.338
 QFV  N18  C17   aromatic  1.322  0.020  1.322
 QFV  C25  C24   single    1.525  0.020  1.525
 QFV  C19  N20   aromatic  1.339  0.020  1.339
 QFV  O36  S34   double    1.450  0.020  1.450
 QFV  C17  C16   aromatic  1.384  0.020  1.384
 QFV  N20  C15   aromatic  1.322  0.020  1.322
 QFV  C16  C15   aromatic  1.393  0.020  1.393
 QFV  C4   C5    aromatic  1.412  0.020  1.412
 QFV  C15  C10   single    1.477  0.020  1.477
 QFV  C7   O8    single    1.374  0.020  1.374
 QFV  C7   C6    aromatic  1.414  0.020  1.414
 QFV  O8   C9    single    1.348  0.020  1.348
 QFV  O35  S34   double    1.451  0.020  1.451
 QFV  C10  C9    aromatic  1.402  0.020  1.402
 QFV  C10  C11   aromatic  1.385  0.020  1.385
 QFV  S34  C37   single    1.780  0.020  1.780
 QFV  S34  N33   single    1.638  0.020  1.638
 QFV  C9   N14   aromatic  1.310  0.020  1.310
 QFV  C38  C39   aromatic  1.386  0.020  1.386
 QFV  C38  C37   aromatic  1.389  0.020  1.389
 QFV  C11  C12   aromatic  1.390  0.020  1.390
 QFV  C5   C6    aromatic  1.419  0.020  1.419
 QFV  C5   C32   aromatic  1.422  0.020  1.422
 QFV  C6   C29   aromatic  1.415  0.020  1.415
 QFV  N14  C13   aromatic  1.332  0.020  1.332
 QFV  C39  C40   aromatic  1.386  0.020  1.386
 QFV  C37  C42   aromatic  1.393  0.020  1.393
 QFV  C12  C13   aromatic  1.381  0.020  1.381
 QFV  N33  C32   single    1.412  0.020  1.412
 QFV  C32  C31   aromatic  1.369  0.020  1.369
 QFV  C29  C30   aromatic  1.367  0.020  1.367
 QFV  C40  C41   aromatic  1.387  0.020  1.387
 QFV  C42  C41   aromatic  1.385  0.020  1.385
 QFV  C42  CL43  single    1.725  0.020  1.725
 QFV  C31  C30   aromatic  1.407  0.020  1.407
 QFV  C4   H1    single    0.930  0.020  1.080
 QFV  C13  H2    single    0.930  0.020  1.080
 QFV  C17  H3    single    0.930  0.020  1.080
 QFV  C22  H4    single    0.970  0.020  1.090
 QFV  C24  H5    single    0.970  0.020  1.090
 QFV  C24  H6    single    0.970  0.020  1.090
 QFV  C26  H7    single    0.970  0.020  1.090
 QFV  C26  H8    single    0.970  0.020  1.090
 QFV  C28  H9    single    0.970  0.020  1.090
 QFV  C28  H10   single    0.970  0.020  1.090
 QFV  C1   H11   single    0.970  0.020  1.090
 QFV  C1   H12   single    0.970  0.020  1.090
 QFV  C1   H13   single    0.970  0.020  1.090
 QFV  C3   H14   single    0.930  0.020  1.080
 QFV  C11  H15   single    0.930  0.020  1.080
 QFV  C12  H16   single    0.930  0.020  1.080
 QFV  C16  H17   single    0.930  0.020  1.080
 QFV  N21  H18   single    0.860  0.020  1.020
 QFV  C25  H19   single    0.970  0.020  1.090
 QFV  C25  H20   single    0.970  0.020  1.090
 QFV  N27  H21   single    0.890  0.020  1.040
 QFV  C29  H23   single    0.930  0.020  1.080
 QFV  C30  H24   single    0.930  0.020  1.080
 QFV  C31  H25   single    0.930  0.020  1.080
 QFV  N33  H26   single    0.860  0.020  1.020
 QFV  C38  H27   single    0.930  0.020  1.080
 QFV  C39  H28   single    0.930  0.020  1.080
 QFV  C40  H29   single    0.930  0.020  1.080
 QFV  C41  H30   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
 QFV  H1    C4   C3   119.48  3.000
 QFV  H1    C4   C5   120.05  3.000
 QFV  C3    C4   C5   120.46  3.000
 QFV  C32   C5   C6   118.36  3.000
 QFV  C32   C5   C4   122.73  3.000
 QFV  C6    C5   C4   118.91  3.000
 QFV  C29   C6   C7   122.17  3.000
 QFV  C29   C6   C5   119.60  3.000
 QFV  C7    C6   C5   118.22  3.000
 QFV  O8    C7   C2   119.42  3.000
 QFV  O8    C7   C6   117.59  3.000
 QFV  C2    C7   C6   122.89  3.000
 QFV  C11   C10  C9   116.42  3.000
 QFV  C11   C10  C15  120.96  3.000
 QFV  C9    C10  C15  122.62  3.000
 QFV  H2    C13  N14  116.22  3.000
 QFV  H2    C13  C12  120.76  3.000
 QFV  N14   C13  C12  123.02  3.000
 QFV  N20   C15  C16  122.02  3.000
 QFV  C16   C15  C10  120.55  3.000
 QFV  N20   C15  C10  117.42  3.000
 QFV  H3    C17  N18  116.37  3.000
 QFV  H3    C17  C16  120.31  3.000
 QFV  N18   C17  C16  123.32  3.000
 QFV  H4    C22  N21  108.13  3.000
 QFV  H4    C22  C28  108.01  3.000
 QFV  N21   C22  C28  111.77  3.000
 QFV  H4    C22  C24  108.78  3.000
 QFV  N21   C22  C24  109.90  3.000
 QFV  C28   C22  C24  110.15  3.000
 QFV  H6    C24  H5   106.89  3.000
 QFV  H6    C24  C25  109.25  3.000
 QFV  H5    C24  C25  110.72  3.000
 QFV  H6    C24  C22  109.34  3.000
 QFV  H5    C24  C22  110.11  3.000
 QFV  C25   C24  C22  110.45  3.000
 QFV  H8    C26  H7   106.90  3.000
 QFV  H8    C26  N27  112.37  3.000
 QFV  H7    C26  N27  108.90  3.000
 QFV  H8    C26  C25  108.84  3.000
 QFV  H7    C26  C25  110.20  3.000
 QFV  N27   C26  C25  109.60  3.000
 QFV  H10   C28  H9   107.25  3.000
 QFV  H10   C28  N27  109.15  3.000
 QFV  H9    C28  N27  113.02  3.000
 QFV  H10   C28  C22  109.49  3.000
 QFV  H9    C28  C22  108.28  3.000
 QFV  N27   C28  C22  109.59  3.000
 QFV  C3    C2   C1   120.72  3.000
 QFV  C3    C2   C7   117.50  3.000
 QFV  C1    C2   C7   121.78  3.000
 QFV  H14   C3   C2   118.49  3.000
 QFV  H14   C3   C4   119.48  3.000
 QFV  C2    C3   C4   122.02  3.000
 QFV  C9    O8   C7   119.16  3.000
 QFV  N14   C9   O8   118.78  3.000
 QFV  N14   C9   C10  124.11  3.000
 QFV  O8    C9   C10  117.06  3.000
 QFV  H15   C11  C12  120.16  3.000
 QFV  H15   C11  C10  119.67  3.000
 QFV  C12   C11  C10  120.15  3.000
 QFV  H16   C12  C11  121.32  3.000
 QFV  H16   C12  C13  120.85  3.000
 QFV  C11   C12  C13  117.83  3.000
 QFV  C9    N14  C13  118.43  3.000
 QFV  H17   C16  C17  121.72  3.000
 QFV  H17   C16  C15  122.45  3.000
 QFV  C17   C16  C15  115.82  3.000
 QFV  C19   N18  C17  116.21  3.000
 QFV  N21   C19  N20  116.25  3.000
 QFV  N20   C19  N18  125.38  3.000
 QFV  N21   C19  N18  118.36  3.000
 QFV  C19   N20  C15  117.25  3.000
 QFV  H18   N21  C19  115.86  3.000
 QFV  H18   N21  C22  118.60  3.000
 QFV  C19   N21  C22  124.90  3.000
 QFV  H20   C25  H19  107.05  3.000
 QFV  H20   C25  C26  109.94  3.000
 QFV  H19   C25  C26  109.21  3.000
 QFV  H20   C25  C24  110.13  3.000
 QFV  H19   C25  C24  109.59  3.000
 QFV  C26   C25  C24  110.84  3.000
 QFV  H21   N27  C28  109.54  3.000
 QFV  H21   N27  C26  109.84  3.000
 QFV  C28   N27  C26  111.80  3.000
 QFV  H23   C29  C30  119.66  3.000
 QFV  H23   C29  C6   120.06  3.000
 QFV  C30   C29  C6   120.27  3.000
 QFV  H24   C30  C31  119.22  3.000
 QFV  H24   C30  C29  120.12  3.000
 QFV  C31   C30  C29  120.64  3.000
 QFV  H25   C31  C32  120.11  3.000
 QFV  H25   C31  C30  119.59  3.000
 QFV  C32   C31  C30  120.30  3.000
 QFV  N33   C32  C31  120.21  3.000
 QFV  C31   C32  C5   120.77  3.000
 QFV  N33   C32  C5   119.01  3.000
 QFV  H26   N33  S34  115.94  3.000
 QFV  H26   N33  C32  120.19  3.000
 QFV  S34   N33  C32  122.84  3.000
 QFV  C37   S34  O36  108.29  3.000
 QFV  C37   S34  O35  106.70  3.000
 QFV  O36   S34  O35  120.34  3.000
 QFV  C37   S34  N33  105.37  3.000
 QFV  O35   S34  N33  108.19  3.000
 QFV  O36   S34  N33  107.03  3.000
 QFV  C42   C37  C38  119.72  3.000
 QFV  C42   C37  S34  121.92  3.000
 QFV  C38   C37  S34  118.36  3.000
 QFV  H27   C38  C39  119.86  3.000
 QFV  H27   C38  C37  120.01  3.000
 QFV  C39   C38  C37  120.13  3.000
 QFV  H28   C39  C40  120.50  3.000
 QFV  H28   C39  C38  119.64  3.000
 QFV  C40   C39  C38  119.85  3.000
 QFV  H29   C40  C41  119.28  3.000
 QFV  H29   C40  C39  120.33  3.000
 QFV  C41   C40  C39  120.39  3.000
 QFV  H30   C41  C42  119.81  3.000
 QFV  H30   C41  C40  120.43  3.000
 QFV  C42   C41  C40  119.76  3.000
 QFV  CL43  C42  C41  118.21  3.000
 QFV  CL43  C42  C37  121.63  3.000
 QFV  C41   C42  C37  120.15  3.000
 QFV  H13   C1   H12  108.49  3.000
 QFV  H13   C1   H11  107.13  3.000
 QFV  H12   C1   H11  107.34  3.000
 QFV  H13   C1   C2   112.05  3.000
 QFV  H12   C1   C2   110.63  3.000
 QFV  H11   C1   C2   111.01  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
 QFV  CONST_01  C7    C2   C3   C4     0.00   0.0  0
 QFV  CONST_02  C7    C6   C5   C4     0.00   0.0  0
 QFV  CONST_03  C29   C6   C5   C4   180.00   0.0  0
 QFV  CONST_04  C31   C32  C5   C4   180.00   0.0  0
 QFV  CONST_05  C2    C3   C4   C5     0.00   0.0  0
 QFV  CONST_06  C2    C7   C6   C5     0.00   0.0  0
 QFV  CONST_07  C30   C29  C6   C5     0.00   0.0  0
 QFV  CONST_08  C30   C31  C32  C5     0.00   0.0  0
 QFV  CONST_09  C3    C2   C7   C6     0.00   0.0  0
 QFV  CONST_10  C3    C4   C5   C6     0.00   0.0  0
 QFV  CONST_11  C31   C32  C5   C6     0.00   0.0  0
 QFV  CONST_12  C31   C30  C29  C6     0.00   0.0  0
 QFV  CONST_13  C32   C5   C6   C7   180.00   0.0  0
 QFV  CONST_14  C30   C29  C6   C7   180.00   0.0  0
 QFV  CONST_15  C19   N20  C15  C10  180.00   0.0  0
 QFV  CONST_16  C17   C16  C15  C10  180.00   0.0  0
 QFV  CONST_17  C13   N14  C9   C10    0.00   0.0  0
 QFV  CONST_18  C13   C12  C11  C10    0.00   0.0  0
 QFV  CONST_19  N18   C19  N20  C15    0.00   0.0  0
 QFV  CONST_20  N18   C17  C16  C15    0.00   0.0  0
 QFV  CONST_21  N14   C9   C10  C15  180.00   0.0  0
 QFV  CONST_22  C12   C11  C10  C15  180.00   0.0  0
 QFV  CONST_23  N20   C19  N18  C17    0.00   0.0  0
 QFV  CONST_24  N20   C15  C16  C17    0.00   0.0  0
 QFV  CONST_25  C29   C6   C7   C2   180.00   0.0  0
 QFV  CONST_26  C32   C5   C4   C3   180.00   0.0  0
 QFV  CONST_29  C12   C11  C10  C9     0.00   0.0  0
 QFV  CONST_30  C12   C13  N14  C9     0.00   0.0  0
 QFV  CONST_33  N14   C9   C10  C11    0.00   0.0  0
 QFV  CONST_34  N14   C13  C12  C11    0.00   0.0  0
 QFV  CONST_35  C19   N18  C17  C16    0.00   0.0  0
 QFV  CONST_36  C19   N20  C15  C16    0.00   0.0  0
 QFV  CONST_37  C32   C5   C6   C29    0.00   0.0  0
 QFV  CONST_38  C32   C31  C30  C29    0.00   0.0  0
 QFV  CONST_39  C40   C39  C38  C37    0.00   0.0  0
 QFV  CONST_40  C40   C41  C42  C37    0.00   0.0  0
 QFV  CONST_41  C41   C40  C39  C38    0.00   0.0  0
 QFV  CONST_42  C41   C42  C37  C38    0.00   0.0  0
 QFV  CONST_43  C42   C37  C38  C39    0.00   0.0  0
 QFV  CONST_44  C42   C41  C40  C39    0.00   0.0  0
 QFV  CONST_45  C1    C2   C3   C4   180.00   0.0  0
 QFV  CONST_46  N33   C32  C5   C4     0.00   0.0  0
 QFV  CONST_47  O8    C7   C6   C5   180.00   0.0  0
 QFV  CONST_48  C1    C2   C7   C6   180.00   0.0  0
 QFV  CONST_49  N33   C32  C5   C6   180.00   0.0  0
 QFV  CONST_50  O8    C9   N14  C13  180.00   0.0  0
 QFV  CONST_51  N21   C19  N20  C15  180.00   0.0  0
 QFV  CONST_52  O8    C9   C10  C15    0.00   0.0  0
 QFV  CONST_53  N21   C19  N18  C17  180.00   0.0  0
 QFV  CONST_54  O8    C7   C2   C3   180.00   0.0  0
 QFV  CONST_55  C29   C6   C7   O8     0.00   0.0  0
 QFV  CONST_56  C11   C10  C9   O8   180.00   0.0  0
 QFV  CONST_57  N33   C32  C31  C30  180.00   0.0  0
 QFV  CONST_58  C39   C38  C37  S34  180.00   0.0  0
 QFV  CONST_59  C41   C42  C37  S34  180.00   0.0  0
 QFV  CONST_60  CL43  C42  C37  C38  180.00   0.0  0
 QFV  CONST_61  CL43  C42  C41  C40  180.00   0.0  0
 QFV  CONST_62  N18   C19  N21  C22    0.00   0.0  0
 QFV  CONST_63  N20   C19  N21  C22  180.00   0.0  0
 QFV  CONST_64  H14   C3   C4   C5   180.00   0.0  0
 QFV  CONST_65  H23   C29  C6   C5   180.00   0.0  0
 QFV  CONST_66  H25   C31  C32  C5   180.00   0.0  0
 QFV  CONST_67  H1    C4   C5   C6   180.00   0.0  0
 QFV  CONST_68  H24   C30  C29  C6   180.00   0.0  0
 QFV  CONST_69  H17   C16  C15  C10    0.00   0.0  0
 QFV  CONST_70  H16   C12  C11  C10  180.00   0.0  0
 QFV  CONST_71  H15   C11  C12  C13  180.00   0.0  0
 QFV  CONST_72  H3    C17  C16  C15  180.00   0.0  0
 QFV  CONST_73  H2    C13  N14  C9   180.00   0.0  0
 QFV  CONST_74  H28   C39  C38  C37  180.00   0.0  0
 QFV  CONST_75  H30   C41  C42  C37  180.00   0.0  0
 QFV  CONST_76  H29   C40  C39  C38  180.00   0.0  0
 QFV  CONST_77  H27   C38  C39  C40  180.00   0.0  0
 QFV  CONST_81  H18   N21  C19  N18  180.00   0.0  0
 QFV  Var_01    C26   N27  C28  C22   62.72  30.0  1
 QFV  Var_02    C26   C25  C24  C22  -53.00  30.0  1
 QFV  Var_03    N27   C26  C25  C24   56.55  30.0  1
 QFV  Var_04    C25   C26  N27  C28  -62.19  30.0  1
 QFV  Var_05    C10   C9   O8   C7   167.47  30.0  2
 QFV  Var_06    C37   S34  N33  C32  -88.66  30.0  1
 QFV  Var_07    C38   C37  S34  N33  119.83  30.0  2
 QFV  Var_08    H11   C1   C2   C7    79.36  30.0  2

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
 QFV  chir_01  C22  C28  N21  C24  negativ

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
 QFV  plan-1  C10   0.020
 QFV  plan-1  C13   0.020
 QFV  plan-1  C15   0.020
 QFV  plan-1  O8    0.020
 QFV  plan-1  C9    0.020
 QFV  plan-1  C11   0.020
 QFV  plan-1  C12   0.020
 QFV  plan-1  N14   0.020
 QFV  plan-1  H2    0.020
 QFV  plan-1  H15   0.020
 QFV  plan-1  H16   0.020
 QFV  plan-2  C10   0.020
 QFV  plan-2  C15   0.020
 QFV  plan-2  C17   0.020
 QFV  plan-2  C16   0.020
 QFV  plan-2  N18   0.020
 QFV  plan-2  C19   0.020
 QFV  plan-2  N20   0.020
 QFV  plan-2  N21   0.020
 QFV  plan-2  H3    0.020
 QFV  plan-2  H17   0.020
 QFV  plan-3  S34   0.020
 QFV  plan-3  C37   0.020
 QFV  plan-3  C38   0.020
 QFV  plan-3  C39   0.020
 QFV  plan-3  C40   0.020
 QFV  plan-3  C41   0.020
 QFV  plan-3  C42   0.020
 QFV  plan-3  CL43  0.020
 QFV  plan-3  H27   0.020
 QFV  plan-3  H28   0.020
 QFV  plan-3  H29   0.020
 QFV  plan-3  H30   0.020
 QFV  plan-4  C4    0.020
 QFV  plan-4  C5    0.020
 QFV  plan-4  C6    0.020
 QFV  plan-4  C7    0.020
 QFV  plan-4  C2    0.020
 QFV  plan-4  C3    0.020
 QFV  plan-4  O8    0.020
 QFV  plan-4  C29   0.020
 QFV  plan-4  C30   0.020
 QFV  plan-4  C31   0.020
 QFV  plan-4  C32   0.020
 QFV  plan-4  N33   0.020
 QFV  plan-4  H1    0.020
 QFV  plan-4  H14   0.020
 QFV  plan-4  H23   0.020
 QFV  plan-4  H24   0.020
 QFV  plan-4  H25   0.020
 QFV  plan-4  C1    0.020
 QFV  plan-5  C22   0.020
 QFV  plan-5  C19   0.020
 QFV  plan-5  N21   0.020
 QFV  plan-5  H18   0.020
 QFV  plan-6  C32   0.020
 QFV  plan-6  N33   0.020
 QFV  plan-6  S34   0.020
 QFV  plan-6  H26   0.020

