# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:31:54 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C(c1ccccc1)=C(\c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3
#
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
 F3D  F3D  4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide  ligand  73  37  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F3D
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
 F3D  C1   C  CH2   0  -0.516    5.0990  -2.5829  -0.0153
 F3D  N1   N  NT    0  -0.455  -10.2990  -0.0965  -0.0948
 F3D  C2   C  C     0   0.064    3.7387  -1.9360   0.0124
 F3D  N2   N  NR15  0  -0.545    7.7021   3.0860  -0.2999
 F3D  C3   C  C     0   0.038    3.5291  -0.6161  -0.1631
 F3D  C4   C  CR6   0   0.009    2.1717  -0.0334  -0.2904
 F3D  C5   C  CR16  0  -0.264    1.2191  -0.5673  -1.1618
 F3D  O1   O  O     0  -0.507   -8.5158  -1.2778   0.6199
 F3D  C6   C  CR16  0  -0.335   -0.0433  -0.0193  -1.2725
 F3D  C7   C  CR6   0   0.376   -0.3988   1.0923  -0.5059
 F3D  C8   C  CH2   0  -0.203   -2.1084   2.6195   0.1534
 F3D  C9   C  CH2   0  -0.293   -3.5637   2.8634  -0.1672
 F3D  C10  C  CH2   0  -0.248   -5.7943   1.9521  -0.1106
 F3D  C11  C  CH2   0  -0.436   -6.6312   0.7265   0.2225
 F3D  C12  C  CH2   0  -0.601   -8.0971   0.9657  -0.0997
 F3D  C13  C  C     0   0.572   -8.9805  -0.2363   0.1729
 F3D  C14  C  CH3   0  -0.526  -10.8452   1.0565  -0.7815
 F3D  C15  C  CH3   0  -0.522  -11.1800  -1.2403   0.0258
 F3D  N    N  NH1   0  -0.602   -4.3922   1.7284   0.1846
 F3D  O    O  O2    0  -0.478   -1.6525   1.5562  -0.6689
 F3D  C16  C  CR16  0  -0.368    0.5439   1.6539   0.3513
 F3D  C17  C  CR16  0  -0.279    1.8127   1.0947   0.4402
 F3D  C    C  CH3   0  -0.660    5.5237  -3.1460   1.3393
 F3D  C25  C  CR6   0   0.038    2.6148  -2.8669   0.2839
 F3D  C30  C  CR16  0  -0.305    2.4186  -4.0073  -0.4951
 F3D  C29  C  CR16  0  -0.241    1.3776  -4.8843  -0.2240
 F3D  C28  C  CR16  0  -0.272    0.5241  -4.6454   0.8450
 F3D  C27  C  CR16  0  -0.240    0.7217  -3.5231   1.6397
 F3D  C26  C  CR16  0  -0.270    1.7569  -2.6437   1.3609
 F3D  C18  C  CR6   0   0.005    4.6362   0.3677  -0.2494
 F3D  C24  C  CR16  0  -0.362    5.5607   0.4928   0.7677
 F3D  C23  C  CR56  0  -0.070    6.5736   1.4536   0.6520
 F3D  C22  C  CR15  0  -0.134    7.6710   1.8804   1.4474
 F3D  N3   N  N     0  -0.229    8.3246   2.8495   0.8572
 F3D  C21  C  CR56  0   0.404    6.6350   2.2757  -0.4851
 F3D  C20  C  CR16  0  -0.275    5.7001   2.1714  -1.5225
 F3D  C19  C  CR16  0  -0.294    4.7148   1.2252  -1.3771
 F3D  H1   H  HCH2  0   0.243    5.0796  -3.4033  -0.7402
 F3D  H2   H  HCH2  0   0.245    5.8495  -1.8798  -0.3745
 F3D  H3   H  HNR5  0   0.416    8.0508   3.8017  -0.9163
 F3D  H4   H  HCR6  0   0.250    1.4675  -1.4282  -1.7688
 F3D  H5   H  HCR6  0   0.257   -0.7646  -0.4491  -1.9566
 F3D  H6   H  HCH2  0   0.231   -1.5305   3.5298  -0.0386
 F3D  H7   H  HCH2  0   0.225   -1.9943   2.3600   1.2117
 F3D  H8   H  HCH2  0   0.235   -3.8847   3.7275   0.4215
 F3D  H9   H  HCH2  0   0.204   -3.6607   3.1593  -1.2241
 F3D  H10  H  HCH2  0   0.188   -5.9599   2.2330  -1.1642
 F3D  H11  H  HCH2  0   0.216   -6.1398   2.8035   0.4856
 F3D  H12  H  HCH2  0   0.225   -6.2592  -0.1311  -0.3450
 F3D  H13  H  HCH2  0   0.228   -6.5069   0.4821   1.2794
 F3D  H14  H  HCH2  0   0.267   -8.4646   1.8230   0.4740
 F3D  H15  H  HCH2  0   0.265   -8.2018   1.2535  -1.1513
 F3D  H16  H  HCH3  0   0.252  -11.9079   1.1306  -0.5592
 F3D  H17  H  HCH3  0   0.257  -10.3823   1.9816  -0.4482
 F3D  H18  H  HCH3  0   0.240  -10.7318   0.9851  -1.8667
 F3D  H19  H  HCH3  0   0.234  -11.2877  -1.7697  -0.9249
 F3D  H20  H  HCH3  0   0.253  -10.8026  -1.9387   0.7660
 F3D  H21  H  HCH3  0   0.239  -12.1672  -0.9052   0.3408
 F3D  H22  H  HNH1  0   0.340   -4.0796   0.9186  -0.3388
 F3D  H24  H  HCR6  0   0.276    0.3157   2.5252   0.9503
 F3D  H25  H  HCR6  0   0.249    2.5305   1.5513   1.1109
 F3D  H26  H  HCH3  0   0.226    5.5639  -2.3655   2.1004
 F3D  H27  H  HCH3  0   0.228    4.8317  -3.9123   1.6902
 F3D  H28  H  HCH3  0   0.233    6.5135  -3.5988   1.2736
 F3D  H29  H  HCR6  0   0.249    3.0737  -4.2033  -1.3355
 F3D  H30  H  HCR6  0   0.253    1.2351  -5.7561  -0.8498
 F3D  H31  H  HCR6  0   0.253   -0.2844  -5.3320   1.0607
 F3D  H32  H  HCR6  0   0.252    0.0683  -3.3347   2.4820
 F3D  H33  H  HCR6  0   0.246    1.9022  -1.7727   1.9878
 F3D  H34  H  HCR6  0   0.256    5.4990  -0.1356   1.6473
 F3D  H35  H  HCR5  0   0.267    7.9876   1.5076   2.4096
 F3D  H36  H  HCR6  0   0.270    5.7456   2.8063  -2.3974
 F3D  H37  H  HCR6  0   0.253    3.9711   1.1213  -2.1574

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
 F3D  C    C1   single    1.527  0.020  1.527
 F3D  C1   C2   single    1.507  0.020  1.507
 F3D  C26  C27  aromatic  1.387  0.020  1.387
 F3D  C26  C25  aromatic  1.395  0.020  1.395
 F3D  C27  C28  aromatic  1.389  0.020  1.389
 F3D  C2   C25  single    1.484  0.020  1.484
 F3D  C2   C3   double    1.348  0.020  1.348
 F3D  C25  C30  aromatic  1.395  0.020  1.395
 F3D  C28  C29  aromatic  1.389  0.020  1.389
 F3D  C22  N3   aromatic  1.309  0.020  1.309
 F3D  C22  C23  aromatic  1.421  0.020  1.421
 F3D  N3   N2   aromatic  1.335  0.020  1.335
 F3D  C24  C23  aromatic  1.401  0.020  1.401
 F3D  C24  C18  aromatic  1.380  0.020  1.380
 F3D  C23  C21  aromatic  1.404  0.020  1.404
 F3D  C18  C3   single    1.484  0.020  1.484
 F3D  C18  C19  aromatic  1.419  0.020  1.419
 F3D  C3   C4   single    1.483  0.020  1.483
 F3D  C21  N2   aromatic  1.353  0.020  1.353
 F3D  C21  C20  aromatic  1.400  0.020  1.400
 F3D  C30  C29  aromatic  1.388  0.020  1.388
 F3D  C19  C20  aromatic  1.374  0.020  1.374
 F3D  C5   C4   aromatic  1.397  0.020  1.397
 F3D  C5   C6   aromatic  1.381  0.020  1.381
 F3D  C4   C17  aromatic  1.391  0.020  1.391
 F3D  C6   C7   aromatic  1.396  0.020  1.396
 F3D  C17  C16  aromatic  1.389  0.020  1.389
 F3D  C7   C16  aromatic  1.393  0.020  1.393
 F3D  C7   O    single    1.347  0.020  1.347
 F3D  O    C8   single    1.419  0.020  1.419
 F3D  C8   C9   single    1.510  0.020  1.510
 F3D  C9   N    single    1.449  0.020  1.449
 F3D  N    C10  single    1.450  0.020  1.450
 F3D  C10  C11  single    1.521  0.020  1.521
 F3D  C11  C12  single    1.520  0.020  1.520
 F3D  C12  C13  single    1.516  0.020  1.516
 F3D  O1   C13  double    1.225  0.020  1.225
 F3D  C13  N1   single    1.353  0.020  1.353
 F3D  N1   C15  single    1.449  0.020  1.449
 F3D  N1   C14  single    1.449  0.020  1.449
 F3D  C1   H1   single    0.970  0.020  1.090
 F3D  C1   H2   single    0.970  0.020  1.090
 F3D  N2   H3   single    0.860  0.020  1.020
 F3D  C5   H4   single    0.930  0.020  1.080
 F3D  C6   H5   single    0.930  0.020  1.080
 F3D  C8   H6   single    0.970  0.020  1.090
 F3D  C8   H7   single    0.970  0.020  1.090
 F3D  C9   H8   single    0.970  0.020  1.090
 F3D  C9   H9   single    0.970  0.020  1.090
 F3D  C10  H10  single    0.970  0.020  1.090
 F3D  C10  H11  single    0.970  0.020  1.090
 F3D  C11  H12  single    0.970  0.020  1.090
 F3D  C11  H13  single    0.970  0.020  1.090
 F3D  C12  H14  single    0.970  0.020  1.090
 F3D  C12  H15  single    0.970  0.020  1.090
 F3D  C14  H16  single    0.970  0.020  1.090
 F3D  C14  H17  single    0.970  0.020  1.090
 F3D  C14  H18  single    0.970  0.020  1.090
 F3D  C15  H19  single    0.970  0.020  1.090
 F3D  C15  H20  single    0.970  0.020  1.090
 F3D  C15  H21  single    0.970  0.020  1.090
 F3D  N    H22  single    0.890  0.020  1.040
 F3D  C16  H24  single    0.930  0.020  1.080
 F3D  C17  H25  single    0.930  0.020  1.080
 F3D  C    H26  single    0.970  0.020  1.090
 F3D  C    H27  single    0.970  0.020  1.090
 F3D  C    H28  single    0.970  0.020  1.090
 F3D  C30  H29  single    0.930  0.020  1.080
 F3D  C29  H30  single    0.930  0.020  1.080
 F3D  C28  H31  single    0.930  0.020  1.080
 F3D  C27  H32  single    0.930  0.020  1.080
 F3D  C26  H33  single    0.930  0.020  1.080
 F3D  C24  H34  single    0.930  0.020  1.080
 F3D  C22  H35  single    0.930  0.020  1.080
 F3D  C20  H36  single    0.930  0.020  1.080
 F3D  C19  H37  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
 F3D  H2   C1   H1   106.11  3.000
 F3D  H2   C1   C    109.81  3.000
 F3D  H1   C1   C    108.42  3.000
 F3D  H2   C1   C2   110.55  3.000
 F3D  H1   C1   C2   108.53  3.000
 F3D  C    C1   C2   113.15  3.000
 F3D  C15  N1   C14  116.01  3.000
 F3D  C14  N1   C13  122.92  3.000
 F3D  C15  N1   C13  119.65  3.000
 F3D  C25  C2   C3   121.35  3.000
 F3D  C3   C2   C1   123.95  3.000
 F3D  C25  C2   C1   114.69  3.000
 F3D  H3   N2   C21  127.97  3.000
 F3D  H3   N2   N3   119.68  3.000
 F3D  C21  N2   N3   112.36  3.000
 F3D  C18  C3   C4   114.68  3.000
 F3D  C4   C3   C2   122.58  3.000
 F3D  C18  C3   C2   122.75  3.000
 F3D  C17  C4   C5   117.48  3.000
 F3D  C17  C4   C3   120.66  3.000
 F3D  C5   C4   C3   121.84  3.000
 F3D  H4   C5   C6   118.73  3.000
 F3D  H4   C5   C4   119.82  3.000
 F3D  C6   C5   C4   121.45  3.000
 F3D  H5   C6   C7   119.55  3.000
 F3D  H5   C6   C5   120.13  3.000
 F3D  C7   C6   C5   120.32  3.000
 F3D  C16  C7   O    124.46  3.000
 F3D  O    C7   C6   116.42  3.000
 F3D  C16  C7   C6   119.12  3.000
 F3D  H7   C8   H6   108.13  3.000
 F3D  H7   C8   O    110.40  3.000
 F3D  H6   C8   O    110.58  3.000
 F3D  H7   C8   C9   110.11  3.000
 F3D  H6   C8   C9   109.70  3.000
 F3D  O    C8   C9   107.91  3.000
 F3D  H9   C9   H8   106.15  3.000
 F3D  H9   C9   N    113.14  3.000
 F3D  H8   C9   N    108.69  3.000
 F3D  H9   C9   C8   109.39  3.000
 F3D  H8   C9   C8   107.23  3.000
 F3D  N    C9   C8   111.91  3.000
 F3D  H11  C10  H10  105.94  3.000
 F3D  H11  C10  N    108.31  3.000
 F3D  H10  C10  N    112.26  3.000
 F3D  H11  C10  C11  109.49  3.000
 F3D  H10  C10  C11  109.38  3.000
 F3D  N    C10  C11  111.29  3.000
 F3D  H13  C11  H12  106.74  3.000
 F3D  H13  C11  C12  110.50  3.000
 F3D  H12  C11  C12  109.96  3.000
 F3D  H13  C11  C10  109.25  3.000
 F3D  H12  C11  C10  109.34  3.000
 F3D  C12  C11  C10  110.94  3.000
 F3D  H15  C12  H14  105.38  3.000
 F3D  H15  C12  C13  108.98  3.000
 F3D  H14  C12  C13  109.32  3.000
 F3D  H15  C12  C11  109.70  3.000
 F3D  H14  C12  C11  109.62  3.000
 F3D  C13  C12  C11  113.52  3.000
 F3D  C12  C13  O1   121.24  3.000
 F3D  O1   C13  N1   122.00  3.000
 F3D  C12  C13  N1   116.77  3.000
 F3D  H18  C14  H17  108.41  3.000
 F3D  H18  C14  H16  107.96  3.000
 F3D  H17  C14  H16  107.18  3.000
 F3D  H18  C14  N1   112.29  3.000
 F3D  H17  C14  N1   111.81  3.000
 F3D  H16  C14  N1   109.00  3.000
 F3D  H21  C15  H20  108.41  3.000
 F3D  H21  C15  H19  108.13  3.000
 F3D  H20  C15  H19  108.40  3.000
 F3D  H21  C15  N1   109.42  3.000
 F3D  H20  C15  N1   110.69  3.000
 F3D  H19  C15  N1   111.70  3.000
 F3D  H22  N    C10  108.44  3.000
 F3D  H22  N    C9   108.92  3.000
 F3D  C10  N    C9   112.50  3.000
 F3D  C8   O    C7   119.15  3.000
 F3D  H24  C16  C17  118.78  3.000
 F3D  H24  C16  C7   121.53  3.000
 F3D  C17  C16  C7   119.69  3.000
 F3D  H25  C17  C16  118.36  3.000
 F3D  H25  C17  C4   119.73  3.000
 F3D  C16  C17  C4   121.90  3.000
 F3D  H28  C    H27  107.67  3.000
 F3D  H28  C    H26  107.80  3.000
 F3D  H27  C    H26  107.56  3.000
 F3D  H28  C    C1   110.61  3.000
 F3D  H27  C    C1   111.59  3.000
 F3D  H26  C    C1   111.43  3.000
 F3D  C26  C25  C30  118.39  3.000
 F3D  C30  C25  C2   121.14  3.000
 F3D  C26  C25  C2   120.43  3.000
 F3D  H29  C30  C29  119.38  3.000
 F3D  H29  C30  C25  119.74  3.000
 F3D  C29  C30  C25  120.87  3.000
 F3D  H30  C29  C28  120.18  3.000
 F3D  H30  C29  C30  119.65  3.000
 F3D  C28  C29  C30  120.17  3.000
 F3D  H31  C28  C27  120.31  3.000
 F3D  H31  C28  C29  120.22  3.000
 F3D  C27  C28  C29  119.47  3.000
 F3D  H32  C27  C26  119.78  3.000
 F3D  H32  C27  C28  119.99  3.000
 F3D  C26  C27  C28  120.23  3.000
 F3D  H33  C26  C27  119.59  3.000
 F3D  H33  C26  C25  119.55  3.000
 F3D  C27  C26  C25  120.85  3.000
 F3D  C19  C18  C24  119.59  3.000
 F3D  C19  C18  C3   119.23  3.000
 F3D  C24  C18  C3   121.14  3.000
 F3D  H34  C24  C23  120.41  3.000
 F3D  H34  C24  C18  120.53  3.000
 F3D  C23  C24  C18  119.05  3.000
 F3D  C21  C23  C22  104.10  3.000
 F3D  C21  C23  C24  119.99  3.000
 F3D  C22  C23  C24  135.91  3.000
 F3D  H35  C22  N3   120.73  3.000
 F3D  H35  C22  C23  128.44  3.000
 F3D  N3   C22  C23  110.82  3.000
 F3D  C22  N3   N2   106.80  3.000
 F3D  C20  C21  C23  121.80  3.000
 F3D  C20  C21  N2   132.28  3.000
 F3D  C23  C21  N2   105.92  3.000
 F3D  H36  C20  C19  121.33  3.000
 F3D  H36  C20  C21  121.82  3.000
 F3D  C19  C20  C21  116.85  3.000
 F3D  H37  C19  C20  118.84  3.000
 F3D  H37  C19  C18  118.46  3.000
 F3D  C20  C19  C18  122.69  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
 F3D  CONST_01  C23  C22  N3   N2      0.00   0.0  0
 F3D  CONST_02  C22  C23  C21  N2      0.00   0.0  0
 F3D  CONST_03  C24  C23  C21  N2    180.00   0.0  0
 F3D  CONST_04  C19  C20  C21  N2    180.00   0.0  0
 F3D  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 F3D  CONST_06  C7   C16  C17  C4      0.00   0.0  0
 F3D  CONST_07  C16  C17  C4   C5      0.00   0.0  0
 F3D  CONST_08  C16  C7   C6   C5      0.00   0.0  0
 F3D  CONST_09  C17  C4   C5   C6      0.00   0.0  0
 F3D  CONST_10  C17  C16  C7   C6      0.00   0.0  0
 F3D  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 F3D  CONST_12  C28  C29  C30  C25     0.00   0.0  0
 F3D  CONST_13  C27  C26  C25  C30     0.00   0.0  0
 F3D  CONST_14  C27  C28  C29  C30     0.00   0.0  0
 F3D  CONST_15  C26  C27  C28  C29     0.00   0.0  0
 F3D  CONST_16  C26  C25  C30  C29     0.00   0.0  0
 F3D  CONST_17  C22  C23  C24  C18   180.00   0.0  0
 F3D  CONST_18  C21  C23  C24  C18     0.00   0.0  0
 F3D  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 F3D  CONST_20  N3   C22  C23  C24   180.00   0.0  0
 F3D  CONST_21  C20  C21  C23  C24     0.00   0.0  0
 F3D  CONST_22  C20  C19  C18  C24     0.00   0.0  0
 F3D  CONST_23  C19  C18  C24  C23     0.00   0.0  0
 F3D  CONST_24  N3   N2   C21  C23     0.00   0.0  0
 F3D  CONST_25  C19  C20  C21  C23     0.00   0.0  0
 F3D  CONST_26  C21  N2   N3   C22     0.00   0.0  0
 F3D  CONST_27  C20  C21  C23  C22   180.00   0.0  0
 F3D  CONST_28  C21  C23  C22  N3      0.00   0.0  0
 F3D  CONST_29  C20  C21  N2   N3    180.00   0.0  0
 F3D  CONST_30  C27  C26  C25  C2    180.00   0.0  0
 F3D  CONST_31  C29  C30  C25  C2    180.00   0.0  0
 F3D  CONST_32  C23  C24  C18  C3    180.00   0.0  0
 F3D  CONST_33  C20  C19  C18  C3    180.00   0.0  0
 F3D  CONST_34  C6   C5   C4   C3    180.00   0.0  0
 F3D  CONST_35  C16  C17  C4   C3    180.00   0.0  0
 F3D  CONST_36  O    C7   C6   C5    180.00   0.0  0
 F3D  CONST_37  C17  C16  C7   O     180.00   0.0  0
 F3D  CONST_38  H35  C22  N3   N2    180.00   0.0  0
 F3D  CONST_39  H36  C20  C21  N2      0.00   0.0  0
 F3D  CONST_40  H5   C6   C5   C4    180.00   0.0  0
 F3D  CONST_41  H24  C16  C17  C4    180.00   0.0  0
 F3D  CONST_42  H25  C17  C4   C5    180.00   0.0  0
 F3D  CONST_43  H4   C5   C6   C7    180.00   0.0  0
 F3D  CONST_44  H32  C27  C26  C25   180.00   0.0  0
 F3D  CONST_45  H30  C29  C30  C25   180.00   0.0  0
 F3D  CONST_46  H33  C26  C25  C30   180.00   0.0  0
 F3D  CONST_47  H31  C28  C29  C30   180.00   0.0  0
 F3D  CONST_48  H29  C30  C29  C28   180.00   0.0  0
 F3D  CONST_49  H37  C19  C18  C24   180.00   0.0  0
 F3D  CONST_50  H3   N2   C21  C23   180.00   0.0  0
 F3D  CONST_51  H34  C24  C23  C22     0.00   0.0  0
 F3D  CONST_52  C15  N1   C13  O1      0.00   0.0  0
 F3D  CONST_53  C14  N1   C13  O1    180.00   0.0  0
 F3D  CONST_54  C15  N1   C13  C12   180.00   0.0  0
 F3D  CONST_55  C14  N1   C13  C12     0.00   0.0  0
 F3D  Var_01    C24  C18  C3   C4    123.12  30.0  2
 F3D  Var_02    C18  C3   C4   C5    130.93  30.0  2
 F3D  Var_03    C25  C2   C3   C4     -8.89   0.0  2
 F3D  Var_04    C26  C25  C2   C1    123.00  30.0  2
 F3D  Var_05    C16  C7   O    C8     -5.46  30.0  1
 F3D  Var_06    C9   C8   O    C7   -175.74  30.0  3
 F3D  Var_07    C11  C12  C13  N1   -179.83  30.0  1
 F3D  Var_08    C10  N    C9   C8    179.65  30.0  3
 F3D  Var_09    C11  C10  N    C9    177.96  30.0  3
 F3D  Var_10    C13  C12  C11  C10   178.32  30.0  3
 F3D  Var_11    N    C10  C11  C12  -179.56  30.0  1
 F3D  Var_12    O    C8   C9   N      64.70  30.0  1
 F3D  Var_13    H26  C    C1   C2    -59.82  30.0  3
 F3D  Var_14    H19  C15  N1   C13   -92.49  30.0  3
 F3D  Var_15    H16  C14  N1   C13  -159.13  30.0  3

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
 F3D  plan-1  C3   0.020
 F3D  plan-1  C4   0.020
 F3D  plan-1  C5   0.020
 F3D  plan-1  C6   0.020
 F3D  plan-1  C7   0.020
 F3D  plan-1  O    0.020
 F3D  plan-1  C16  0.020
 F3D  plan-1  C17  0.020
 F3D  plan-1  H4   0.020
 F3D  plan-1  H5   0.020
 F3D  plan-1  H24  0.020
 F3D  plan-1  H25  0.020
 F3D  plan-2  C2   0.020
 F3D  plan-2  C25  0.020
 F3D  plan-2  C30  0.020
 F3D  plan-2  C29  0.020
 F3D  plan-2  C28  0.020
 F3D  plan-2  C27  0.020
 F3D  plan-2  C26  0.020
 F3D  plan-2  H29  0.020
 F3D  plan-2  H30  0.020
 F3D  plan-2  H31  0.020
 F3D  plan-2  H32  0.020
 F3D  plan-2  H33  0.020
 F3D  plan-3  N2   0.020
 F3D  plan-3  C3   0.020
 F3D  plan-3  C18  0.020
 F3D  plan-3  C24  0.020
 F3D  plan-3  C23  0.020
 F3D  plan-3  C22  0.020
 F3D  plan-3  N3   0.020
 F3D  plan-3  C21  0.020
 F3D  plan-3  C20  0.020
 F3D  plan-3  C19  0.020
 F3D  plan-3  H3   0.020
 F3D  plan-3  H34  0.020
 F3D  plan-3  H35  0.020
 F3D  plan-3  H36  0.020
 F3D  plan-3  H37  0.020
 F3D  plan-4  N1   0.020
 F3D  plan-4  O1   0.020
 F3D  plan-4  C12  0.020
 F3D  plan-4  C13  0.020
 F3D  plan-4  C14  0.020
 F3D  plan-4  C15  0.020
 F3D  plan-5  C1   0.020
 F3D  plan-5  C2   0.020
 F3D  plan-5  C3   0.020
 F3D  plan-5  C4   0.020
 F3D  plan-5  C25  0.020
 F3D  plan-5  C18  0.020

