# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:08:03 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
#
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
 H46  H46  ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide  ligand  78  42  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H46
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
 H46  C13  C  C     0   0.460  -24.3605  11.1816  46.4757
 H46  C17  C  CR16  0  -0.494  -23.9467   8.6122  48.0471
 H46  C20  C  CR16  0  -0.316  -21.7417   8.6436  49.7270
 H46  C21  C  CR16  0  -0.351  -22.0042   9.7255  48.9043
 H46  C24  C  CH2   0  -0.309  -23.0631   4.7471  52.1778
 H46  C26  C  CH2   0  -0.284  -20.7706   4.8364  51.6070
 H46  C28  C  CH1   0  -0.229  -21.5009   3.3228  53.3302
 H46  C01  C  CR16  0  -0.256  -23.0949  12.6060  44.8729
 H46  C02  C  CR6   0  -0.087  -24.1855  12.4657  45.7251
 H46  C03  C  CR6   0   0.099  -25.1610  13.4683  45.7893
 H46  C04  C  CR16  0  -0.296  -25.0188  14.5900  44.9762
 H46  C05  C  CR16  0  -0.236  -23.9391  14.7179  44.1140
 H46  C06  C  CR16  0  -0.252  -22.9716  13.7263  44.0639
 H46  C07  C  CR16  0  -0.187  -26.1183  13.1644  48.0879
 H46  C08  C  CR16  0  -0.318  -27.2233  13.1363  48.9208
 H46  C09  C  CR16  0  -0.068  -28.4779  13.3397  48.3652
 H46  C11  C  CR16  0  -0.091  -27.6041  13.5858  46.2797
 H46  C12  C  CR6   0  -0.044  -26.2990  13.3909  46.7267
 H46  C16  C  CR6   0   0.381  -23.1127   9.7302  48.0616
 H46  C18  C  CR6   0   0.545  -23.6394   7.5431  48.8605
 H46  C19  C  CR6   0   0.146  -22.5542   7.5098  49.7356
 H46  C23  C  CH2   0  -0.307  -23.2763   6.1256  51.5842
 H46  C27  C  CH2   0  -0.317  -20.9575   6.2214  51.0196
 H46  C29  C  C     0   0.553  -22.4284   3.1939  54.5530
 H46  C32  C  CH2   0  -0.306  -23.8207   1.8885  56.0142
 H46  C33  C  CH3   0  -0.664  -25.2416   2.3725  55.7620
 H46  C34  C  CH2   0  -0.342  -22.7750   0.7900  54.0313
 H46  C35  C  CH3   0  -0.657  -23.7891   0.6621  52.9048
 H46  C36  C  CR6   0   0.100  -20.0817   3.1707  53.8393
 H46  C37  C  CR16  0  -0.265  -19.5293   4.1222  54.6952
 H46  C38  C  CR16  0  -0.242  -18.2309   3.9768  55.1591
 H46  C39  C  CR16  0  -0.265  -17.4677   2.8784  54.7789
 H46  C40  C  CR16  0  -0.241  -18.0102   1.9297  53.9249
 H46  C41  C  CR16  0  -0.318  -19.3097   2.0800  53.4560
 H46  F42  F  F     0  -0.315  -24.4378   6.4644  48.7906
 H46  N10  N  N     0  -0.400  -28.6684  13.5608  47.0701
 H46  N14  N  NH1   0  -0.734  -23.3051  10.8615  47.2623
 H46  N22  N  NT    0  -0.499  -22.3101   6.3757  50.5210
 H46  N25  N  NT    0  -0.413  -21.7102   4.6110  52.6938
 H46  O15  O  O     0  -0.443  -25.3637  10.5043  46.3503
 H46  O31  O  O     0  -0.491  -22.6338   4.1745  55.2542
 H46  H1   H  HCR6  0   0.298  -24.8084   8.5485  47.4021
 H46  H2   H  HCR6  0   0.279  -20.8785   8.6920  50.3764
 H46  H3   H  HCR6  0   0.274  -21.3401  10.5809  48.9286
 H46  H4   H  HCH2  0   0.253  -23.7899   4.6169  52.9796
 H46  H5   H  HCH2  0   0.202  -23.2797   3.9857  51.4088
 H46  H6   H  HCH2  0   0.202  -20.8841   4.0832  50.8092
 H46  H7   H  HCH2  0   0.255  -19.7482   4.7653  51.9780
 H46  H8   H  HCH1  0   0.248  -21.6859   2.5153  52.6057
 H46  H9   H  HCR6  0   0.273  -22.3488  11.8232  44.8133
 H46  H10  H  HCR6  0   0.264  -25.7517  15.3846  45.0357
 H46  H11  H  HCR6  0   0.267  -23.8514  15.5981  43.4910
 H46  H12  H  HCR6  0   0.268  -22.1257  13.8187  43.3961
 H46  H13  H  HCR6  0   0.269  -25.1249  13.0281  48.4981
 H46  H14  H  HCR6  0   0.275  -27.1167  12.9702  49.9838
 H46  H15  H  HCR6  0   0.267  -29.3624  13.3253  48.9922
 H46  H16  H  HCR6  0   0.262  -27.7911  13.7590  45.2245
 H46  H17  H  HCH2  0   0.217  -23.1847   6.8800  52.3795
 H46  H18  H  HCH2  0   0.256  -24.2919   6.1819  51.1969
 H46  H19  H  HCH2  0   0.255  -20.2511   6.3523  50.1981
 H46  H20  H  HCH2  0   0.212  -20.7112   6.9661  51.7918
 H46  H21  H  HCH2  0   0.242  -23.8365   0.8432  56.3226
 H46  H22  H  HCH2  0   0.248  -23.3791   2.4494  56.8375
 H46  H23  H  HCH3  0   0.233  -25.8320   2.2753  56.6738
 H46  H24  H  HCH3  0   0.233  -25.2579   3.4198  55.4640
 H46  H25  H  HCH3  0   0.227  -25.7341   1.7880  54.9855
 H46  H26  H  HCH2  0   0.262  -22.8556  -0.0692  54.6968
 H46  H27  H  HCH2  0   0.254  -21.7614   0.7488  53.6371
 H46  H28  H  HCH3  0   0.238  -23.5998  -0.2460  52.3324
 H46  H29  H  HCH3  0   0.236  -24.8069   0.6079  53.2891
 H46  H30  H  HCH3  0   0.226  -23.7324   1.5088  52.2200
 H46  H31  H  HCR6  0   0.253  -20.1144   4.9829  54.9907
 H46  H32  H  HCR6  0   0.256  -17.8102   4.7242  55.8195
 H46  H33  H  HCR6  0   0.257  -16.4545   2.7669  55.1428
 H46  H34  H  HCR6  0   0.257  -17.4220   1.0760  53.6137
 H46  H35  H  HCR6  0   0.253  -19.7205   1.3441  52.7745
 H46  H36  H  HNH1  0   0.425  -22.5754  11.5553  47.3320
 H46  N30  N  NT    0  -0.445  -22.9452   1.9848  54.8493

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
 H46  C06  C05  aromatic  1.386  0.020  1.386
 H46  C06  C01  aromatic  1.387  0.020  1.387
 H46  C05  C04  aromatic  1.388  0.020  1.388
 H46  C01  C02  aromatic  1.391  0.020  1.391
 H46  C04  C03  aromatic  1.393  0.020  1.393
 H46  C02  C03  aromatic  1.400  0.020  1.400
 H46  C02  C13  single    1.498  0.020  1.498
 H46  C03  C12  single    1.476  0.020  1.476
 H46  C13  O15  double    1.217  0.020  1.217
 H46  C13  N14  single    1.355  0.020  1.355
 H46  N14  C16  single    1.398  0.020  1.398
 H46  C12  C11  aromatic  1.393  0.020  1.393
 H46  C12  C07  aromatic  1.392  0.020  1.392
 H46  C17  C16  aromatic  1.395  0.020  1.395
 H46  C17  C18  aromatic  1.378  0.020  1.378
 H46  C11  N10  aromatic  1.326  0.020  1.326
 H46  C16  C21  aromatic  1.392  0.020  1.392
 H46  C07  C08  aromatic  1.384  0.020  1.384
 H46  F42  C18  single    1.344  0.020  1.344
 H46  C18  C19  aromatic  1.394  0.020  1.394
 H46  C21  C20  aromatic  1.384  0.020  1.384
 H46  N10  C09  aromatic  1.328  0.020  1.328
 H46  C08  C09  aromatic  1.387  0.020  1.387
 H46  C19  C20  aromatic  1.395  0.020  1.395
 H46  C19  N22  single    1.401  0.020  1.401
 H46  N22  C23  single    1.458  0.020  1.458
 H46  N22  C27  single    1.450  0.020  1.450
 H46  C23  C24  single    1.516  0.020  1.516
 H46  C27  C26  single    1.516  0.020  1.516
 H46  C24  N25  single    1.454  0.020  1.454
 H46  C26  N25  single    1.454  0.020  1.454
 H46  C35  C34  single    1.521  0.020  1.521
 H46  N25  C28  single    1.452  0.020  1.452
 H46  C28  C29  single    1.540  0.020  1.540
 H46  C28  C36  single    1.515  0.020  1.515
 H46  C34  N30  single    1.458  0.020  1.458
 H46  C41  C36  aromatic  1.390  0.020  1.390
 H46  C41  C40  aromatic  1.390  0.020  1.390
 H46  C29  N30  single    1.348  0.020  1.348
 H46  C29  O31  double    1.223  0.020  1.223
 H46  C36  C37  aromatic  1.394  0.020  1.394
 H46  N30  C32  single    1.460  0.020  1.460
 H46  C33  C32  single    1.522  0.020  1.522
 H46  C40  C39  aromatic  1.387  0.020  1.387
 H46  C37  C38  aromatic  1.386  0.020  1.386
 H46  C39  C38  aromatic  1.391  0.020  1.391
 H46  C17  H1   single    0.930  0.020  1.080
 H46  C20  H2   single    0.930  0.020  1.080
 H46  C21  H3   single    0.930  0.020  1.080
 H46  C24  H4   single    0.970  0.020  1.090
 H46  C24  H5   single    0.970  0.020  1.090
 H46  C26  H6   single    0.970  0.020  1.090
 H46  C26  H7   single    0.970  0.020  1.090
 H46  C28  H8   single    0.970  0.020  1.090
 H46  C01  H9   single    0.930  0.020  1.080
 H46  C04  H10  single    0.930  0.020  1.080
 H46  C05  H11  single    0.930  0.020  1.080
 H46  C06  H12  single    0.930  0.020  1.080
 H46  C07  H13  single    0.930  0.020  1.080
 H46  C08  H14  single    0.930  0.020  1.080
 H46  C09  H15  single    0.930  0.020  1.080
 H46  C11  H16  single    0.930  0.020  1.080
 H46  C23  H17  single    0.970  0.020  1.090
 H46  C23  H18  single    0.970  0.020  1.090
 H46  C27  H19  single    0.970  0.020  1.090
 H46  C27  H20  single    0.970  0.020  1.090
 H46  C32  H21  single    0.970  0.020  1.090
 H46  C32  H22  single    0.970  0.020  1.090
 H46  C33  H23  single    0.970  0.020  1.090
 H46  C33  H24  single    0.970  0.020  1.090
 H46  C33  H25  single    0.970  0.020  1.090
 H46  C34  H26  single    0.970  0.020  1.090
 H46  C34  H27  single    0.970  0.020  1.090
 H46  C35  H28  single    0.970  0.020  1.090
 H46  C35  H29  single    0.970  0.020  1.090
 H46  C35  H30  single    0.970  0.020  1.090
 H46  C37  H31  single    0.930  0.020  1.080
 H46  C38  H32  single    0.930  0.020  1.080
 H46  C39  H33  single    0.930  0.020  1.080
 H46  C40  H34  single    0.930  0.020  1.080
 H46  C41  H35  single    0.930  0.020  1.080
 H46  N14  H36  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
 H46  O15  C13  N14  124.79  3.000
 H46  N14  C13  C02  113.74  3.000
 H46  O15  C13  C02  121.46  3.000
 H46  H1   C17  C18  119.05  3.000
 H46  H1   C17  C16  122.10  3.000
 H46  C18  C17  C16  118.84  3.000
 H46  H2   C20  C19  119.84  3.000
 H46  H2   C20  C21  118.26  3.000
 H46  C19  C20  C21  121.90  3.000
 H46  H3   C21  C16  119.93  3.000
 H46  H3   C21  C20  119.18  3.000
 H46  C16  C21  C20  120.88  3.000
 H46  H5   C24  H4   107.42  3.000
 H46  H5   C24  N25  111.42  3.000
 H46  H4   C24  N25  110.37  3.000
 H46  H5   C24  C23  109.08  3.000
 H46  H4   C24  C23  107.63  3.000
 H46  N25  C24  C23  110.78  3.000
 H46  H7   C26  H6   107.35  3.000
 H46  H7   C26  N25  109.97  3.000
 H46  H6   C26  N25  111.60  3.000
 H46  H7   C26  C27  107.89  3.000
 H46  H6   C26  C27  109.32  3.000
 H46  N25  C26  C27  110.58  3.000
 H46  H8   C28  N25  109.77  3.000
 H46  H8   C28  C36  107.76  3.000
 H46  N25  C28  C36  111.79  3.000
 H46  H8   C28  C29  111.11  3.000
 H46  C36  C28  C29  106.79  3.000
 H46  N25  C28  C29  109.59  3.000
 H46  H9   C01  C06  119.36  3.000
 H46  H9   C01  C02  120.06  3.000
 H46  C06  C01  C02  120.55  3.000
 H46  C03  C02  C01  120.13  3.000
 H46  C03  C02  C13  120.64  3.000
 H46  C01  C02  C13  119.01  3.000
 H46  C12  C03  C04  119.45  3.000
 H46  C12  C03  C02  121.90  3.000
 H46  C04  C03  C02  118.61  3.000
 H46  H10  C04  C05  119.55  3.000
 H46  H10  C04  C03  119.34  3.000
 H46  C05  C04  C03  121.09  3.000
 H46  H11  C05  C06  120.30  3.000
 H46  H11  C05  C04  119.72  3.000
 H46  C06  C05  C04  119.97  3.000
 H46  H12  C06  C05  120.46  3.000
 H46  H12  C06  C01  119.90  3.000
 H46  C05  C06  C01  119.63  3.000
 H46  H13  C07  C12  120.65  3.000
 H46  H13  C07  C08  120.11  3.000
 H46  C12  C07  C08  119.23  3.000
 H46  H14  C08  C09  120.37  3.000
 H46  H14  C08  C07  121.07  3.000
 H46  C09  C08  C07  118.56  3.000
 H46  H15  C09  N10  116.70  3.000
 H46  H15  C09  C08  120.28  3.000
 H46  N10  C09  C08  123.02  3.000
 H46  H16  C11  N10  116.37  3.000
 H46  H16  C11  C12  119.70  3.000
 H46  N10  C11  C12  123.92  3.000
 H46  C11  C12  C07  117.27  3.000
 H46  C07  C12  C03  121.97  3.000
 H46  C11  C12  C03  120.74  3.000
 H46  N14  C16  C21  117.27  3.000
 H46  C21  C16  C17  118.66  3.000
 H46  N14  C16  C17  124.07  3.000
 H46  F42  C18  C19  118.41  3.000
 H46  C19  C18  C17  124.23  3.000
 H46  F42  C18  C17  117.35  3.000
 H46  N22  C19  C18  120.45  3.000
 H46  N22  C19  C20  124.06  3.000
 H46  C18  C19  C20  115.47  3.000
 H46  H18  C23  H17  107.42  3.000
 H46  H18  C23  N22  110.48  3.000
 H46  H17  C23  N22  110.76  3.000
 H46  H18  C23  C24  108.51  3.000
 H46  H17  C23  C24  109.20  3.000
 H46  N22  C23  C24  110.39  3.000
 H46  H20  C27  H19  107.58  3.000
 H46  H20  C27  N22  112.21  3.000
 H46  H19  C27  N22  109.40  3.000
 H46  H20  C27  C26  108.58  3.000
 H46  H19  C27  C26  108.76  3.000
 H46  N22  C27  C26  110.22  3.000
 H46  O31  C29  N30  121.93  3.000
 H46  O31  C29  C28  119.30  3.000
 H46  N30  C29  C28  118.71  3.000
 H46  H22  C32  H21  106.60  3.000
 H46  H22  C32  N30  109.01  3.000
 H46  H21  C32  N30  107.32  3.000
 H46  H22  C32  C33  109.86  3.000
 H46  H21  C32  C33  109.78  3.000
 H46  N30  C32  C33  113.99  3.000
 H46  H25  C33  H24  108.30  3.000
 H46  H25  C33  H23  107.66  3.000
 H46  H24  C33  H23  107.85  3.000
 H46  H25  C33  C32  111.68  3.000
 H46  H24  C33  C32  111.41  3.000
 H46  H23  C33  C32  109.79  3.000
 H46  H27  C34  H26  105.09  3.000
 H46  H27  C34  N30  110.06  3.000
 H46  H26  C34  N30  107.15  3.000
 H46  H27  C34  C35  110.46  3.000
 H46  H26  C34  C35  109.67  3.000
 H46  N30  C34  C35  113.99  3.000
 H46  H30  C35  H29  107.99  3.000
 H46  H30  C35  H28  107.94  3.000
 H46  H29  C35  H28  107.82  3.000
 H46  H30  C35  C34  111.42  3.000
 H46  H29  C35  C34  111.46  3.000
 H46  H28  C35  C34  110.07  3.000
 H46  C41  C36  C37  119.00  3.000
 H46  C37  C36  C28  120.59  3.000
 H46  C41  C36  C28  120.40  3.000
 H46  H31  C37  C38  119.90  3.000
 H46  H31  C37  C36  119.77  3.000
 H46  C38  C37  C36  120.33  3.000
 H46  H32  C38  C39  119.93  3.000
 H46  H32  C38  C37  119.71  3.000
 H46  C39  C38  C37  120.36  3.000
 H46  H33  C39  C40  120.18  3.000
 H46  H33  C39  C38  120.21  3.000
 H46  C40  C39  C38  119.60  3.000
 H46  H34  C40  C41  119.76  3.000
 H46  H34  C40  C39  120.26  3.000
 H46  C41  C40  C39  119.97  3.000
 H46  H35  C41  C40  119.55  3.000
 H46  H35  C41  C36  119.71  3.000
 H46  C40  C41  C36  120.74  3.000
 H46  C11  N10  C09  118.00  3.000
 H46  H36  N14  C16  114.66  3.000
 H46  H36  N14  C13  116.16  3.000
 H46  C16  N14  C13  129.06  3.000
 H46  C27  N22  C23  110.43  3.000
 H46  C27  N22  C19  116.20  3.000
 H46  C23  N22  C19  115.61  3.000
 H46  C28  N25  C26  111.83  3.000
 H46  C28  N25  C24  111.88  3.000
 H46  C26  N25  C24  108.75  3.000
 H46  C34  N30  C32  117.61  3.000
 H46  C32  N30  C29  117.67  3.000
 H46  C34  N30  C29  124.55  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
 H46  CONST_01  C20  C21  C16  C17     0.00   0.0  0
 H46  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 H46  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 H46  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 H46  CONST_05  C04  C05  C06  C01     0.00   0.0  0
 H46  CONST_06  C04  C03  C02  C01     0.00   0.0  0
 H46  CONST_07  C12  C03  C02  C01   180.00   0.0  0
 H46  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 H46  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 H46  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 H46  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 H46  CONST_14  N10  C11  C12  C03   180.00   0.0  0
 H46  CONST_15  C08  C07  C12  C03   180.00   0.0  0
 H46  CONST_18  C12  C03  C04  C05   180.00   0.0  0
 H46  CONST_19  N10  C11  C12  C07     0.00   0.0  0
 H46  CONST_20  N10  C09  C08  C07     0.00   0.0  0
 H46  CONST_21  C11  C12  C07  C08     0.00   0.0  0
 H46  CONST_22  C11  N10  C09  C08     0.00   0.0  0
 H46  CONST_23  C12  C11  N10  C09     0.00   0.0  0
 H46  CONST_24  C12  C07  C08  C09     0.00   0.0  0
 H46  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 H46  CONST_26  C19  C20  C21  C16     0.00   0.0  0
 H46  CONST_27  C39  C40  C41  C36     0.00   0.0  0
 H46  CONST_28  C39  C38  C37  C36     0.00   0.0  0
 H46  CONST_29  C40  C41  C36  C37     0.00   0.0  0
 H46  CONST_30  C40  C39  C38  C37     0.00   0.0  0
 H46  CONST_31  C41  C36  C37  C38     0.00   0.0  0
 H46  CONST_32  C41  C40  C39  C38     0.00   0.0  0
 H46  CONST_33  N22  C19  C18  C17   180.00   0.0  0
 H46  CONST_34  N22  C19  C20  C21   180.00   0.0  0
 H46  CONST_35  C06  C01  C02  C13   180.00   0.0  0
 H46  CONST_36  C04  C03  C02  C13   180.00   0.0  0
 H46  CONST_37  C12  C03  C02  C13     0.00   0.0  0
 H46  CONST_38  N14  C16  C21  C20   180.00   0.0  0
 H46  CONST_39  F42  C18  C19  C20   180.00   0.0  0
 H46  CONST_40  C40  C41  C36  C28   180.00   0.0  0
 H46  CONST_41  C38  C37  C36  C28   180.00   0.0  0
 H46  CONST_42  F42  C18  C17  C16   180.00   0.0  0
 H46  CONST_43  N14  C16  C17  C18   180.00   0.0  0
 H46  CONST_44  N22  C19  C18  F42     0.00   0.0  0
 H46  CONST_45  H3   C21  C16  C17   180.00   0.0  0
 H46  CONST_46  H1   C17  C16  C21   180.00   0.0  0
 H46  CONST_47  H11  C05  C06  C01   180.00   0.0  0
 H46  CONST_48  H12  C06  C01  C02   180.00   0.0  0
 H46  CONST_49  H10  C04  C03  C02   180.00   0.0  0
 H46  CONST_50  H9   C01  C02  C03   180.00   0.0  0
 H46  CONST_51  H16  C11  C12  C03     0.00   0.0  0
 H46  CONST_52  H13  C07  C12  C03     0.00   0.0  0
 H46  CONST_53  H15  C09  C08  C07   180.00   0.0  0
 H46  CONST_54  H14  C08  C07  C12   180.00   0.0  0
 H46  CONST_55  H2   C20  C21  C16   180.00   0.0  0
 H46  CONST_56  H34  C40  C41  C36   180.00   0.0  0
 H46  CONST_57  H32  C38  C37  C36   180.00   0.0  0
 H46  CONST_58  H35  C41  C36  C37   180.00   0.0  0
 H46  CONST_59  H33  C39  C38  C37   180.00   0.0  0
 H46  CONST_60  H31  C37  C38  C39   180.00   0.0  0
 H46  CONST_61  C16  N14  C13  C02   180.00   0.0  0
 H46  CONST_62  C17  C16  N14  C13     0.00   0.0  0
 H46  CONST_63  C21  C16  N14  C13   180.00   0.0  0
 H46  CONST_64  H36  N14  C16  C17   180.00   0.0  0
 H46  CONST_65  O15  C13  N14  C16     0.00   0.0  0
 H46  CONST_66  C34  N30  C29  C28     0.00   0.0  0
 H46  CONST_67  C32  N30  C29  C28   180.00   0.0  0
 H46  CONST_68  O31  C29  N30  C32     0.00   0.0  0
 H46  CONST_69  O31  C29  N30  C34   180.00   0.0  0
 H46  Var_01    C23  N22  C19  C20   112.66  30.0  2
 H46  Var_02    C19  N22  C23  C24   168.94  30.0  1
 H46  Var_03    C27  C26  N25  C24    59.45  30.0  1
 H46  Var_04    C23  C24  N25  C26   -58.94  30.0  1
 H46  Var_05    N25  C24  C23  N22    57.94  30.0  1
 H46  Var_06    N25  C26  C27  N22   -59.13  30.0  1
 H46  Var_07    O15  C13  C02  C01  -121.18  30.0  2
 H46  Var_08    C35  C34  N30  C29   -85.25  30.0  2
 H46  Var_09    C33  C32  N30  C29    79.13  30.0  3
 H46  Var_10    H28  C35  C34  N30   179.62  30.0  3
 H46  Var_11    H23  C33  C32  N30  -179.72  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
 H46  chir_01  C28  N25  C29  C36  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
 H46  plan-1  C17  0.020
 H46  plan-1  C20  0.020
 H46  plan-1  C21  0.020
 H46  plan-1  C16  0.020
 H46  plan-1  C18  0.020
 H46  plan-1  C19  0.020
 H46  plan-1  F42  0.020
 H46  plan-1  N14  0.020
 H46  plan-1  N22  0.020
 H46  plan-1  H1   0.020
 H46  plan-1  H2   0.020
 H46  plan-1  H3   0.020
 H46  plan-2  C13  0.020
 H46  plan-2  C01  0.020
 H46  plan-2  C02  0.020
 H46  plan-2  C03  0.020
 H46  plan-2  C04  0.020
 H46  plan-2  C05  0.020
 H46  plan-2  C06  0.020
 H46  plan-2  C12  0.020
 H46  plan-2  H9   0.020
 H46  plan-2  H10  0.020
 H46  plan-2  H11  0.020
 H46  plan-2  H12  0.020
 H46  plan-3  C03  0.020
 H46  plan-3  C07  0.020
 H46  plan-3  C08  0.020
 H46  plan-3  C09  0.020
 H46  plan-3  C11  0.020
 H46  plan-3  C12  0.020
 H46  plan-3  N10  0.020
 H46  plan-3  H13  0.020
 H46  plan-3  H14  0.020
 H46  plan-3  H15  0.020
 H46  plan-3  H16  0.020
 H46  plan-4  C28  0.020
 H46  plan-4  C36  0.020
 H46  plan-4  C37  0.020
 H46  plan-4  C38  0.020
 H46  plan-4  C39  0.020
 H46  plan-4  C40  0.020
 H46  plan-4  C41  0.020
 H46  plan-4  H31  0.020
 H46  plan-4  H32  0.020
 H46  plan-4  H33  0.020
 H46  plan-4  H34  0.020
 H46  plan-4  H35  0.020
 H46  plan-5  C13  0.020
 H46  plan-5  C02  0.020
 H46  plan-5  C16  0.020
 H46  plan-5  N14  0.020
 H46  plan-5  O15  0.020
 H46  plan-5  H36  0.020
 H46  plan-6  C28  0.020
 H46  plan-6  C29  0.020
 H46  plan-6  C32  0.020
 H46  plan-6  C34  0.020
 H46  plan-6  O31  0.020
 H46  plan-6  N30  0.020

