# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:17:39 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3
#
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
 406  406  N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide  ligand  73  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_406
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
 406  C1    C  CR6    0  -0.028   -4.0856   -4.1859  -0.3336
 406  C2    C  CR16   0  -0.271   -3.3658   -3.0367  -0.0418
 406  C3    C  CR16   0  -0.286   -1.9853   -3.0968   0.0577
 406  C4    C  CR6    0   0.153   -1.2824   -4.2786  -0.1428
 406  C5    C  CR6    0  -0.243   -2.0204   -5.4365  -0.4315
 406  C6    C  CR16   0  -0.320   -3.4040   -5.3864  -0.5093
 406  C7    C  CT     0   1.059   -1.3454   -6.7697  -0.5980
 406  F8    F  F      0  -0.301   -2.2083   -7.7353  -0.9332
 406  F9    F  F      0  -0.305   -0.3982   -6.7603  -1.5384
 406  F10   F  F      0  -0.317   -0.7574   -7.1676   0.5431
 406  C11   C  CH2    0  -0.385    0.2247   -4.2246  -0.0561
 406  N12   N  NT    -1  -0.411    0.8421   -4.0913  -1.3542
 406  C13   C  CH2    0  -0.270    2.2894   -4.2111  -1.3016
 406  C14   C  CH2    0  -0.499    2.7739   -3.6262  -2.6331
 406  C15   C  CH1    0  -0.043    1.5428   -2.9157  -3.2303
 406  C16   C  CH2    0  -0.286    0.5813   -2.8476  -2.0444
 406  N17   N  NT     0  -0.417    1.8535   -1.6156  -3.7974
 406  C18   C  CH3    0  -0.528    0.6577   -0.9124  -4.2162
 406  C19   C  CH3    0  -0.528    2.7674   -1.7380  -4.9152
 406  N20   N  N      0  -0.389   -6.7029  -10.3010  -0.7853
 406  C21   C  CR16   0   0.059   -5.6982   -9.5464  -1.2041
 406  N22   N  N      0  -0.384   -5.7914   -8.3231  -1.7040
 406  C23   C  CR16   0   0.012   -7.0071   -7.8054  -1.7839
 406  C24   C  CR6    0  -0.088   -8.1424   -8.5000  -1.3729
 406  C25   C  CR16   0  -0.039   -7.9169   -9.7761  -0.8708
 406  C26   C  CR6    0   0.334   -9.4804   -7.8899  -1.4442
 406  N27   N  N      0  -0.505   -9.5086   -6.5611  -1.4664
 406  C28   C  CR6    0   0.606  -10.6906   -5.9661  -1.5180
 406  N29   N  N      0  -0.457  -11.8728   -6.5950  -1.5532
 406  C30   C  CR16   0  -0.012  -11.8309   -7.9131  -1.5406
 406  C31   C  CR16   0  -0.400  -10.6476   -8.6379  -1.4877
 406  N32   N  NH1    0  -0.784  -10.7767   -4.6071  -1.5416
 406  C33   C  CR16   0  -0.412   -8.4646   -3.8997  -1.1899
 406  C34   C  CR6    0   0.381   -7.5215   -2.8769  -1.1569
 406  C35   C  CR16   0  -0.357   -7.9111   -1.5671  -1.4165
 406  C36   C  CR16   0  -0.291   -9.2388   -1.3021  -1.7091
 406  C37   C  CR6    0   0.021  -10.2035   -2.2987  -1.7593
 406  C38   C  CR6    0   0.344   -9.7954   -3.6188  -1.4948
 406  C39   C  CH3    0  -0.769  -11.6281   -1.9672  -2.0962
 406  N40   N  NH1    0  -0.756   -6.1599   -3.1135  -0.9134
 406  C41   C  C      0   0.525   -5.5772   -4.2271  -0.4089
 406  O42   O  O      0  -0.452   -6.1837   -5.2218  -0.0517
 406  H391  H  HCH3   0   0.251  -11.9781   -2.5125  -2.9759
 406  H392  H  HCH3   0   0.251  -12.3150   -2.1975  -1.2770
 406  H393  H  HCH3   0   0.266  -11.7343   -0.9054  -2.3103
 406  H36   H  HCR6   0   0.254   -9.5360   -0.2806  -1.9116
 406  H35   H  HCR6   0   0.266   -7.1887   -0.7606  -1.3938
 406  H33   H  HCR6   0   0.332   -8.1740   -4.9134  -0.9968
 406  H32   H  HNH1   0   0.418  -11.7285   -4.2834  -1.6189
 406  H30   H  HCR6   0   0.282  -12.7846   -8.4278  -1.5771
 406  H31   H  HCR6   0   0.278  -10.6576   -9.7172  -1.4951
 406  H25   H  HCR6   0   0.279   -8.7355  -10.3897  -0.5096
 406  H23   H  HCR6   0   0.276   -7.0941   -6.8099  -2.1998
 406  H40   H  HNH1   0   0.422   -5.5459   -2.3638  -1.1926
 406  H2    H  HCR6   0   0.273   -3.8619   -2.0915   0.1408
 406  H3    H  HCR6   0   0.271   -1.4374   -2.1969   0.3070
 406  H111  H  HCH2   0   0.229    0.4961   -3.3867   0.6080
 406  H112  H  HCH2   0   0.255    0.6241   -5.1203   0.4212
 406  H131  H  HCH2   0   0.233    2.5839   -5.2524  -1.1537
 406  H132  H  HCH2   0   0.198    2.7099   -3.6337  -0.4628
 406  H141  H  HCH2   0   0.239    3.5761   -2.9074  -2.4622
 406  H142  H  HCH2   0   0.245    3.1613   -4.3951  -3.3007
 406  H15   H  HCH1   0   0.202    1.0859   -3.5688  -3.9956
 406  H161  H  HCH2   0   0.191    0.8147   -1.9612  -1.4252
 406  H162  H  HCH2   0   0.243   -0.4648   -2.7762  -2.3466
 406  H181  H  HCH3   0   0.239   -0.0005   -0.7164  -3.3694
 406  H182  H  HCH3   0   0.191    0.0762   -1.4608  -4.9752
 406  H183  H  HCH3   0   0.235    0.9306    0.0532  -4.6441
 406  H191  H  HCH3   0   0.241    3.6997   -2.2106  -4.6071
 406  H192  H  HCH3   0   0.234    3.0153   -0.7480  -5.3003
 406  H193  H  HCH3   0   0.191    2.3520   -2.3273  -5.7486
 406  H6    H  HCR6   0   0.287   -3.9778   -6.2789  -0.7230
 406  H21   H  HCR6   0   0.270   -4.7034   -9.9711  -1.1312

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
 406  C1   C41   single    1.494  0.020  1.494
 406  C1   C2    aromatic  1.387  0.020  1.387
 406  C1   C6    aromatic  1.392  0.020  1.392
 406  C2   C3    aromatic  1.385  0.020  1.385
 406  C2   H2    single    0.930  0.020  1.080
 406  C3   C4    aromatic  1.390  0.020  1.390
 406  C3   H3    single    0.930  0.020  1.080
 406  C4   C11   single    1.510  0.020  1.510
 406  C4   C5    aromatic  1.403  0.020  1.403
 406  C5   C6    aromatic  1.387  0.020  1.387
 406  C5   C7    single    1.504  0.020  1.504
 406  C6   H6    single    0.930  0.020  1.080
 406  C7   F8    single    1.338  0.020  1.338
 406  C7   F9    single    1.335  0.020  1.335
 406  C7   F10   single    1.344  0.020  1.344
 406  C11  N12   single    1.444  0.020  1.444
 406  C11  H111  single    0.970  0.020  1.090
 406  C11  H112  single    0.970  0.020  1.090
 406  N12  C13   single    1.453  0.020  1.453
 406  N12  C16   single    1.446  0.020  1.446
 406  C13  C14   single    1.533  0.020  1.533
 406  C13  H131  single    0.970  0.020  1.090
 406  C13  H132  single    0.970  0.020  1.090
 406  C14  C15   single    1.542  0.020  1.542
 406  C14  H141  single    0.970  0.020  1.090
 406  C14  H142  single    0.970  0.020  1.090
 406  C15  C16   single    1.528  0.020  1.528
 406  C15  N17   single    1.452  0.020  1.452
 406  C15  H15   single    0.970  0.020  1.090
 406  C16  H161  single    0.970  0.020  1.090
 406  C16  H162  single    0.970  0.020  1.090
 406  N17  C18   single    1.449  0.020  1.449
 406  N17  C19   single    1.449  0.020  1.449
 406  C18  H181  single    0.970  0.020  1.090
 406  C18  H182  single    0.970  0.020  1.090
 406  C18  H183  single    0.970  0.020  1.090
 406  C19  H191  single    0.970  0.020  1.090
 406  C19  H192  single    0.970  0.020  1.090
 406  C19  H193  single    0.970  0.020  1.090
 406  N20  C25   aromatic  1.325  0.020  1.325
 406  N20  C21   aromatic  1.324  0.020  1.324
 406  C21  N22   aromatic  1.325  0.020  1.325
 406  C21  H21   single    0.930  0.020  1.080
 406  N22  C23   aromatic  1.324  0.020  1.324
 406  C23  C24   aromatic  1.393  0.020  1.393
 406  C23  H23   single    0.930  0.020  1.080
 406  C24  C26   single    1.472  0.020  1.472
 406  C24  C25   aromatic  1.390  0.020  1.390
 406  C25  H25   single    0.930  0.020  1.080
 406  C26  C31   aromatic  1.387  0.020  1.387
 406  C26  N27   aromatic  1.329  0.020  1.329
 406  N27  C28   aromatic  1.324  0.020  1.324
 406  C28  N32   single    1.362  0.020  1.362
 406  C28  N29   aromatic  1.340  0.020  1.340
 406  N29  C30   aromatic  1.319  0.020  1.319
 406  C30  C31   aromatic  1.389  0.020  1.389
 406  C30  H30   single    0.930  0.020  1.080
 406  C31  H31   single    0.930  0.020  1.080
 406  N32  C38   single    1.393  0.020  1.393
 406  N32  H32   single    0.860  0.020  1.020
 406  C33  C34   aromatic  1.392  0.020  1.392
 406  C33  C38   aromatic  1.394  0.020  1.394
 406  C33  H33   single    0.930  0.020  1.080
 406  C34  C35   aromatic  1.391  0.020  1.391
 406  C34  N40   single    1.403  0.020  1.403
 406  C35  C36   aromatic  1.385  0.020  1.385
 406  C35  H35   single    0.930  0.020  1.080
 406  C36  C37   aromatic  1.388  0.020  1.388
 406  C36  H36   single    0.930  0.020  1.080
 406  C37  C39   single    1.501  0.020  1.501
 406  C37  C38   aromatic  1.407  0.020  1.407
 406  C39  H391  single    0.970  0.020  1.090
 406  C39  H392  single    0.970  0.020  1.090
 406  C39  H393  single    0.970  0.020  1.090
 406  N40  C41   single    1.354  0.020  1.354
 406  N40  H40   single    0.860  0.020  1.020
 406  C41  O42   double    1.218  0.020  1.218

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
 406  C41   C1   C6    117.31  3.000
 406  C6    C1   C2    119.15  3.000
 406  C41   C1   C2    123.48  3.000
 406  H2    C2   C3    118.83  3.000
 406  H2    C2   C1    121.39  3.000
 406  C3    C2   C1    119.76  3.000
 406  H3    C3   C4    118.95  3.000
 406  H3    C3   C2    119.00  3.000
 406  C4    C3   C2    122.05  3.000
 406  C11   C4   C5    124.48  3.000
 406  C5    C4   C3    117.74  3.000
 406  C11   C4   C3    117.78  3.000
 406  C7    C5   C6    118.28  3.000
 406  C7    C5   C4    121.22  3.000
 406  C6    C5   C4    120.44  3.000
 406  H6    C6   C5    120.68  3.000
 406  H6    C6   C1    118.47  3.000
 406  C5    C6   C1    120.85  3.000
 406  F10   C7   F9    106.85  3.000
 406  F10   C7   F8    106.33  3.000
 406  F9    C7   F8    106.64  3.000
 406  F10   C7   C5    111.40  3.000
 406  F9    C7   C5    112.98  3.000
 406  F8    C7   C5    112.22  3.000
 406  H112  C11  H111  105.68  3.000
 406  H112  C11  N12   108.22  3.000
 406  H111  C11  N12   111.47  3.000
 406  H112  C11  C4    111.17  3.000
 406  H111  C11  C4    107.89  3.000
 406  N12   C11  C4    112.24  3.000
 406  C16   N12  C13   105.54  3.000
 406  C16   N12  C11   115.56  3.000
 406  C13   N12  C11   112.69  3.000
 406  H132  C13  H131  107.08  3.000
 406  H132  C13  C14   109.92  3.000
 406  H131  C13  C14   113.34  3.000
 406  H132  C13  N12   111.38  3.000
 406  H131  C13  N12   110.61  3.000
 406  C14   C13  N12   104.58  3.000
 406  H142  C14  H141  107.43  3.000
 406  H142  C14  C15   111.83  3.000
 406  H141  C14  C15   110.14  3.000
 406  H142  C14  C13   112.04  3.000
 406  H141  C14  C13   110.35  3.000
 406  C15   C14  C13   105.07  3.000
 406  H15   C15  N17   110.32  3.000
 406  H15   C15  C16   107.67  3.000
 406  N17   C15  C16   113.44  3.000
 406  H15   C15  C14   109.03  3.000
 406  N17   C15  C14   113.15  3.000
 406  C16   C15  C14   102.85  3.000
 406  H162  C16  H161  107.75  3.000
 406  H162  C16  C15   113.03  3.000
 406  H161  C16  C15   109.71  3.000
 406  H162  C16  N12   111.18  3.000
 406  H161  C16  N12   112.58  3.000
 406  C15   C16  N12   102.62  3.000
 406  C19   N17  C18   109.79  3.000
 406  C19   N17  C15   111.13  3.000
 406  C18   N17  C15   111.76  3.000
 406  H183  C18  H182  107.60  3.000
 406  H183  C18  H181  107.25  3.000
 406  H182  C18  H181  107.81  3.000
 406  H183  C18  N17   109.66  3.000
 406  H182  C18  N17   113.14  3.000
 406  H181  C18  N17   111.16  3.000
 406  H193  C19  H192  107.70  3.000
 406  H193  C19  H191  107.72  3.000
 406  H192  C19  H191  107.40  3.000
 406  H193  C19  N17   113.01  3.000
 406  H192  C19  N17   109.81  3.000
 406  H191  C19  N17   110.98  3.000
 406  C25   N20  C21   116.66  3.000
 406  H21   C21  N22   116.85  3.000
 406  H21   C21  N20   116.85  3.000
 406  N22   C21  N20   126.30  3.000
 406  C23   N22  C21   116.65  3.000
 406  H23   C23  C24   120.43  3.000
 406  H23   C23  N22   117.17  3.000
 406  C24   C23  N22   122.39  3.000
 406  C26   C24  C25   123.06  3.000
 406  C25   C24  C23   115.61  3.000
 406  C26   C24  C23   121.32  3.000
 406  H25   C25  C24   121.14  3.000
 406  H25   C25  N20   116.46  3.000
 406  C24   C25  N20   122.39  3.000
 406  C31   C26  N27   121.38  3.000
 406  N27   C26  C24   115.74  3.000
 406  C31   C26  C24   122.87  3.000
 406  C28   N27  C26   117.95  3.000
 406  N32   C28  N29   114.34  3.000
 406  N29   C28  N27   125.29  3.000
 406  N32   C28  N27   120.36  3.000
 406  C30   N29  C28   116.17  3.000
 406  H30   C30  C31   120.20  3.000
 406  H30   C30  N29   116.50  3.000
 406  C31   C30  N29   123.30  3.000
 406  H31   C31  C30   120.92  3.000
 406  H31   C31  C26   123.18  3.000
 406  C30   C31  C26   115.90  3.000
 406  H32   N32  C38   116.08  3.000
 406  H32   N32  C28   112.42  3.000
 406  C38   N32  C28   131.49  3.000
 406  H33   C33  C38   119.26  3.000
 406  H33   C33  C34   120.46  3.000
 406  C38   C33  C34   120.27  3.000
 406  N40   C34  C35   117.57  3.000
 406  N40   C34  C33   122.53  3.000
 406  C35   C34  C33   119.86  3.000
 406  H35   C35  C36   120.09  3.000
 406  H35   C35  C34   120.70  3.000
 406  C36   C35  C34   119.21  3.000
 406  H36   C36  C37   118.67  3.000
 406  H36   C36  C35   118.88  3.000
 406  C37   C36  C35   122.45  3.000
 406  C39   C37  C38   121.66  3.000
 406  C38   C37  C36   117.73  3.000
 406  C39   C37  C36   120.61  3.000
 406  C37   C38  C33   120.48  3.000
 406  C37   C38  N32   117.05  3.000
 406  C33   C38  N32   122.47  3.000
 406  H393  C39  H392  106.95  3.000
 406  H393  C39  H391  107.29  3.000
 406  H392  C39  H391  107.27  3.000
 406  H393  C39  C37   110.62  3.000
 406  H392  C39  C37   112.43  3.000
 406  H391  C39  C37   111.99  3.000
 406  H40   N40  C41   116.90  3.000
 406  H40   N40  C34   114.67  3.000
 406  C41   N40  C34   128.37  3.000
 406  O42   C41  N40   124.49  3.000
 406  O42   C41  C1    120.31  3.000
 406  N40   C41  C1    115.19  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
 406  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 406  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 406  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 406  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 406  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 406  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 406  CONST_07  C23   C24  C25  N20     0.00   0.0  0
 406  CONST_08  C26   C24  C25  N20   180.00   0.0  0
 406  CONST_09  C23   N22  C21  N20     0.00   0.0  0
 406  CONST_10  C24   C25  N20  C21     0.00   0.0  0
 406  CONST_11  C24   C23  N22  C21     0.00   0.0  0
 406  CONST_12  C25   N20  C21  N22     0.00   0.0  0
 406  CONST_13  C26   C24  C23  N22   180.00   0.0  0
 406  CONST_14  C25   C24  C23  N22     0.00   0.0  0
 406  CONST_17  C30   C31  C26  C24   180.00   0.0  0
 406  CONST_18  C28   N27  C26  C24   180.00   0.0  0
 406  CONST_21  N29   C30  C31  C26     0.00   0.0  0
 406  CONST_22  N29   C28  N27  C26     0.00   0.0  0
 406  CONST_23  C30   C31  C26  N27     0.00   0.0  0
 406  CONST_24  C30   N29  C28  N27     0.00   0.0  0
 406  CONST_25  C31   C26  N27  C28     0.00   0.0  0
 406  CONST_26  C31   C30  N29  C28     0.00   0.0  0
 406  CONST_27  C36   C35  C34  C33     0.00   0.0  0
 406  CONST_28  C36   C37  C38  C33     0.00   0.0  0
 406  CONST_29  C37   C38  C33  C34     0.00   0.0  0
 406  CONST_30  C37   C36  C35  C34     0.00   0.0  0
 406  CONST_31  C38   C33  C34  C35     0.00   0.0  0
 406  CONST_32  C38   C37  C36  C35     0.00   0.0  0
 406  CONST_33  C7    C5   C6   C1    180.00   0.0  0
 406  CONST_34  C11   C4   C3   C2    180.00   0.0  0
 406  CONST_35  C41   C1   C2   C3    180.00   0.0  0
 406  CONST_36  C7    C5   C4   C3    180.00   0.0  0
 406  CONST_37  C41   C1   C6   C5    180.00   0.0  0
 406  CONST_38  C11   C4   C5   C6    180.00   0.0  0
 406  CONST_39  N32   C28  N27  C26   180.00   0.0  0
 406  CONST_40  N32   C28  N29  C30   180.00   0.0  0
 406  CONST_41  C34   C33  C38  N32   180.00   0.0  0
 406  CONST_42  C36   C37  C38  N32   180.00   0.0  0
 406  CONST_43  C39   C37  C38  C33   180.00   0.0  0
 406  CONST_44  C39   C37  C36  C35   180.00   0.0  0
 406  CONST_45  N40   C34  C35  C36   180.00   0.0  0
 406  CONST_46  N40   C34  C33  C38   180.00   0.0  0
 406  CONST_47  H3    C3   C2   C1    180.00   0.0  0
 406  CONST_48  H6    C6   C1   C2    180.00   0.0  0
 406  CONST_49  H2    C2   C3   C4    180.00   0.0  0
 406  CONST_50  H25   C25  N20  C21   180.00   0.0  0
 406  CONST_51  H23   C23  N22  C21   180.00   0.0  0
 406  CONST_52  H21   C21  N22  C23   180.00   0.0  0
 406  CONST_53  H31   C31  C26  C24     0.00   0.0  0
 406  CONST_54  H30   C30  C31  C26   180.00   0.0  0
 406  CONST_55  H35   C35  C34  C33   180.00   0.0  0
 406  CONST_56  H36   C36  C35  C34   180.00   0.0  0
 406  CONST_57  H33   C33  C34  C35   180.00   0.0  0
 406  CONST_58  C34   N40  C41  C1    180.00   0.0  0
 406  CONST_60  C41   N40  C34  C35   180.00   0.0  0
 406  CONST_62  O42   C41  N40  C34     0.00   0.0  0
 406  Var_01    C15   C14  C13  N12    12.39  30.0  1
 406  Var_02    N12   C11  C4   C3    -96.39  30.0  2
 406  Var_03    C38   N32  C28  N27    -1.44  30.0  2
 406  Var_04    C33   C38  N32  C28   -10.74  30.0  2
 406  Var_05    N40   C41  C1   C2     35.52  30.0  2
 406  Var_06    F8    C7   C5   C4   -176.95  30.0  2
 406  Var_07    H391  C39  C37  C36   121.71  30.0  2
 406  Var_08    H181  C18  N17  C15    62.09  30.0  3
 406  Var_09    H191  C19  N17  C15   -59.28  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
 406  chir_01  N12  C11  C13  C16  positiv
 406  chir_02  C15  N17  C14  C16  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
 406  plan-1  C1   0.020
 406  plan-1  C2   0.020
 406  plan-1  C3   0.020
 406  plan-1  C4   0.020
 406  plan-1  C5   0.020
 406  plan-1  C6   0.020
 406  plan-1  C7   0.020
 406  plan-1  C11  0.020
 406  plan-1  C41  0.020
 406  plan-1  H2   0.020
 406  plan-1  H3   0.020
 406  plan-1  H6   0.020
 406  plan-2  N20  0.020
 406  plan-2  C21  0.020
 406  plan-2  N22  0.020
 406  plan-2  C23  0.020
 406  plan-2  C24  0.020
 406  plan-2  C25  0.020
 406  plan-2  C26  0.020
 406  plan-2  H25  0.020
 406  plan-2  H23  0.020
 406  plan-2  H21  0.020
 406  plan-3  C24  0.020
 406  plan-3  C26  0.020
 406  plan-3  N27  0.020
 406  plan-3  C28  0.020
 406  plan-3  N29  0.020
 406  plan-3  C30  0.020
 406  plan-3  C31  0.020
 406  plan-3  N32  0.020
 406  plan-3  H30  0.020
 406  plan-3  H31  0.020
 406  plan-4  N32  0.020
 406  plan-4  C33  0.020
 406  plan-4  C34  0.020
 406  plan-4  C35  0.020
 406  plan-4  C36  0.020
 406  plan-4  C37  0.020
 406  plan-4  C38  0.020
 406  plan-4  C39  0.020
 406  plan-4  N40  0.020
 406  plan-4  H36  0.020
 406  plan-4  H35  0.020
 406  plan-4  H33  0.020
 406  plan-5  C1   0.020
 406  plan-5  C34  0.020
 406  plan-5  N40  0.020
 406  plan-5  C41  0.020
 406  plan-5  O42  0.020
 406  plan-5  H40  0.020

