# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:26:55 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F
#
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
 E7M  E7M  3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide  ligand  70  41  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E7M
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
 E7M  C1   C  CR16  0  -0.284  20.8969  -16.9354  -15.1671
 E7M  C2   C  CR16  0  -0.275  20.1077  -16.1760  -15.9771
 E7M  C3   C  CR16  0  -0.071  19.4708  -15.0286  -15.4405
 E7M  C4   C  CR56  0   0.511  21.0349  -16.5281  -13.8295
 E7M  C5   C  CR5   0   0.098  20.6339  -15.1824  -12.1155
 E7M  C6   C  CR15  0  -0.231  21.4783  -16.2261  -11.7741
 E7M  C8   C  CSP   0   0.151  19.6694  -13.1914  -10.7344
 E7M  C9   C  CR6   0  -0.086  19.1542  -12.1115   -9.9699
 E7M  C10  C  CR6   0   0.066  19.5522  -11.9424   -8.6308
 E7M  C11  C  CH3   0  -0.746  20.4984  -12.9033   -7.9841
 E7M  C12  C  CR16  0  -0.310  18.2548  -11.2228  -10.5568
 E7M  C13  C  CR6   0  -0.050  17.7561  -10.1425   -9.8409
 E7M  C14  C  CR16  0  -0.279  18.1463   -9.9724   -8.5148
 E7M  C15  C  CR16  0  -0.287  19.0281  -10.8660   -7.9268
 E7M  C16  C  C     0   0.525  16.7869   -9.2380  -10.5257
 E7M  C18  C  CR16  0  -0.353  14.7773   -7.0447  -11.1698
 E7M  C19  C  CR6   0  -0.233  14.0498   -5.9280  -11.5681
 E7M  C20  C  CT    0   1.054  12.7384   -6.1621  -12.2634
 E7M  C21  C  CR6   0   0.076  14.5065   -4.6256  -11.3323
 E7M  C22  C  CR16  0  -0.287  15.7302   -4.5042  -10.6821
 E7M  C23  C  CR16  0  -0.321  16.4669   -5.6023  -10.2834
 E7M  C24  C  CH2   0  -0.362  13.7789   -3.3639  -11.7903
 E7M  C25  C  CH2   0  -0.268  13.6100   -2.2001   -9.6520
 E7M  C26  C  CH2   0  -0.302  13.8619   -0.8481   -8.9990
 E7M  C27  C  CH2   0  -0.341  13.1469    0.4656   -7.0668
 E7M  C28  C  CH2   0  -0.188  14.3648    1.3368   -6.7976
 E7M  C29  C  CH2   0  -0.185  15.6753   -0.5670   -6.4464
 E7M  C30  C  CH2   0  -0.348  14.4769   -1.4663   -6.7153
 E7M  O1   O  O     0  -0.456  16.0755   -9.6377  -11.4302
 E7M  O2   O  O2    0  -0.488  15.2718    0.6857   -5.9295
 E7M  N1   N  N     0  -0.216  19.5840  -14.6345  -14.2074
 E7M  N3   N  N     0  -0.448  21.7173  -17.0386  -12.8167
 E7M  N4   N  NH1   0  -0.766  16.7815   -7.9579  -10.0715
 E7M  N5   N  NH1   0  -0.599  14.0372   -2.1619  -11.0371
 E7M  N6   N  NT    0  -0.422  13.4899   -0.8483   -7.5932
 E7M  N2   N  N     0  -0.388  20.3585  -15.3916  -13.4430
 E7M  C7   C  CSP   0   0.094  20.1172  -14.1105  -11.3783
 E7M  C17  C  CR6   0   0.398  16.0003   -6.8906  -10.5241
 E7M  F1   F  F     0  -0.315  12.6762   -5.5330  -13.4466
 E7M  F2   F  F     0  -0.299  12.5053   -7.4543  -12.5103
 E7M  F3   F  F     0  -0.316  11.6975   -5.7233  -11.5373
 E7M  H1   H  HCR6  0   0.301  21.4092  -17.8219  -15.5131
 E7M  H2   H  HCR6  0   0.294  19.9566  -16.4278  -17.0163
 E7M  H3   H  HCR6  0   0.302  18.8386  -14.4114  -16.0639
 E7M  H4   H  HCR5  0   0.278  21.9130  -16.3981  -10.8010
 E7M  H5   H  HCH3  0   0.254  21.4137  -13.0175   -8.5665
 E7M  H6   H  HCH3  0   0.257  20.7703  -12.5731   -6.9835
 E7M  H7   H  HCH3  0   0.257  20.0512  -13.8957   -7.9000
 E7M  H8   H  HCR6  0   0.266  17.9550  -11.3766  -11.5847
 E7M  H9   H  HCR6  0   0.270  17.7482   -9.1648   -7.9133
 E7M  H10  H  HCR6  0   0.266  19.3122  -10.7229   -6.8921
 E7M  H11  H  HCR6  0   0.288  14.3918   -8.0328  -11.3547
 E7M  H12  H  HCR6  0   0.254  16.1388   -3.5227  -10.4800
 E7M  H13  H  HCR6  0   0.279  17.4160   -5.4525   -9.7829
 E7M  H14  H  HCH2  0   0.239  12.6998   -3.5170  -11.7813
 E7M  H15  H  HCH2  0   0.269  14.0507   -3.1742  -12.8325
 E7M  H16  H  HCH2  0   0.226  12.5380   -2.4155   -9.6270
 E7M  H17  H  HCH2  0   0.201  14.0966   -2.9983   -9.0725
 E7M  H18  H  HCH2  0   0.201  14.9102   -0.5580   -9.1725
 E7M  H19  H  HCH2  0   0.238  13.2551   -0.1017   -9.5164
 E7M  H21  H  HCH2  0   0.235  12.5972    0.3259   -6.1293
 E7M  H22  H  HCH2  0   0.201  14.8617    1.6038   -7.7422
 E7M  H23  H  HCH2  0   0.235  14.0666    2.2688   -6.3132
 E7M  H24  H  HCH2  0   0.199  16.2641   -0.4307   -7.3654
 E7M  H25  H  HCH2  0   0.236  16.3327   -1.0270   -5.7058
 E7M  H26  H  HCH2  0   0.238  13.9892   -1.7072   -5.7646
 E7M  H27  H  HCH2  0   0.241  14.8173   -2.4136   -7.1383
 E7M  H28  H  HNH1  0   0.424  17.5223   -7.6980   -9.4380
 E7M  H29  H  HNH1  0   0.353  15.0079   -1.8844  -11.1083
 E7M  H20  H  HCH2  0   0.241  12.4718    0.9745   -7.7582

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
 E7M  C2   C1   aromatic  1.362  0.020  1.362
 E7M  C2   C3   aromatic  1.418  0.020  1.418
 E7M  C1   C4   aromatic  1.405  0.020  1.405
 E7M  C3   N1   aromatic  1.300  0.020  1.300
 E7M  C4   N3   aromatic  1.324  0.020  1.324
 E7M  C4   N2   aromatic  1.378  0.020  1.378
 E7M  N1   N2   aromatic  1.326  0.020  1.326
 E7M  N3   C6   aromatic  1.343  0.020  1.343
 E7M  N2   C5   aromatic  1.372  0.020  1.372
 E7M  F1   C20  single    1.342  0.020  1.342
 E7M  C6   C5   aromatic  1.385  0.020  1.385
 E7M  C5   C7   single    1.400  0.020  1.400
 E7M  C7   C8   triple    1.208  0.020  1.208
 E7M  C20  F2   single    1.336  0.020  1.336
 E7M  C20  F3   single    1.343  0.020  1.343
 E7M  C20  C19  single    1.503  0.020  1.503
 E7M  O1   C16  double    1.218  0.020  1.218
 E7M  C24  N5   single    1.442  0.020  1.442
 E7M  C24  C21  single    1.527  0.020  1.527
 E7M  C8   C9   single    1.420  0.020  1.420
 E7M  N5   C25  single    1.450  0.020  1.450
 E7M  C19  C21  aromatic  1.400  0.020  1.400
 E7M  C19  C18  aromatic  1.391  0.020  1.391
 E7M  C21  C22  aromatic  1.391  0.020  1.391
 E7M  C12  C9   aromatic  1.394  0.020  1.394
 E7M  C12  C13  aromatic  1.389  0.020  1.389
 E7M  C18  C17  aromatic  1.392  0.020  1.392
 E7M  C16  C13  single    1.492  0.020  1.492
 E7M  C16  N4   single    1.358  0.020  1.358
 E7M  C22  C23  aromatic  1.381  0.020  1.381
 E7M  C9   C10  aromatic  1.407  0.020  1.407
 E7M  C17  C23  aromatic  1.391  0.020  1.391
 E7M  C17  N4   single    1.398  0.020  1.398
 E7M  C13  C14  aromatic  1.393  0.020  1.393
 E7M  C25  C26  single    1.522  0.020  1.522
 E7M  C26  N6   single    1.454  0.020  1.454
 E7M  C10  C11  single    1.496  0.020  1.496
 E7M  C10  C15  aromatic  1.389  0.020  1.389
 E7M  C14  C15  aromatic  1.386  0.020  1.386
 E7M  N6   C27  single    1.456  0.020  1.456
 E7M  N6   C30  single    1.458  0.020  1.458
 E7M  C28  C27  single    1.521  0.020  1.521
 E7M  C28  O2   single    1.414  0.020  1.414
 E7M  C29  O2   single    1.414  0.020  1.414
 E7M  C29  C30  single    1.522  0.020  1.522
 E7M  C1   H1   single    0.930  0.020  1.080
 E7M  C2   H2   single    0.930  0.020  1.080
 E7M  C3   H3   single    0.930  0.020  1.080
 E7M  C6   H4   single    0.930  0.020  1.080
 E7M  C11  H5   single    0.970  0.020  1.090
 E7M  C11  H6   single    0.970  0.020  1.090
 E7M  C11  H7   single    0.970  0.020  1.090
 E7M  C12  H8   single    0.930  0.020  1.080
 E7M  C14  H9   single    0.930  0.020  1.080
 E7M  C15  H10  single    0.930  0.020  1.080
 E7M  C18  H11  single    0.930  0.020  1.080
 E7M  C22  H12  single    0.930  0.020  1.080
 E7M  C23  H13  single    0.930  0.020  1.080
 E7M  C24  H14  single    0.970  0.020  1.090
 E7M  C24  H15  single    0.970  0.020  1.090
 E7M  C25  H16  single    0.970  0.020  1.090
 E7M  C25  H17  single    0.970  0.020  1.090
 E7M  C26  H18  single    0.970  0.020  1.090
 E7M  C26  H19  single    0.970  0.020  1.090
 E7M  C27  H20  single    0.970  0.020  1.090
 E7M  C27  H21  single    0.970  0.020  1.090
 E7M  C28  H22  single    0.970  0.020  1.090
 E7M  C28  H23  single    0.970  0.020  1.090
 E7M  C29  H24  single    0.970  0.020  1.090
 E7M  C29  H25  single    0.970  0.020  1.090
 E7M  C30  H26  single    0.970  0.020  1.090
 E7M  C30  H27  single    0.970  0.020  1.090
 E7M  N4   H28  single    0.860  0.020  1.020
 E7M  N5   H29  single    0.890  0.020  1.040

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
 E7M  H1   C1   C4   119.73  3.000
 E7M  H1   C1   C2   122.79  3.000
 E7M  C4   C1   C2   117.48  3.000
 E7M  H2   C2   C3   119.34  3.000
 E7M  H2   C2   C1   121.55  3.000
 E7M  C3   C2   C1   119.10  3.000
 E7M  H3   C3   N1   115.14  3.000
 E7M  H3   C3   C2   120.42  3.000
 E7M  N1   C3   C2   124.44  3.000
 E7M  N2   C4   N3   110.88  3.000
 E7M  N2   C4   C1   117.25  3.000
 E7M  N3   C4   C1   131.86  3.000
 E7M  C7   C5   N2   123.53  3.000
 E7M  C7   C5   C6   132.24  3.000
 E7M  N2   C5   C6   104.24  3.000
 E7M  H4   C6   N3   122.12  3.000
 E7M  H4   C6   C5   125.98  3.000
 E7M  N3   C6   C5   111.89  3.000
 E7M  C7   C8   C9   180.00  3.000
 E7M  C12  C9   C10  120.43  3.000
 E7M  C10  C9   C8   120.08  3.000
 E7M  C12  C9   C8   119.49  3.000
 E7M  C15  C10  C11  121.17  3.000
 E7M  C15  C10  C9   117.95  3.000
 E7M  C11  C10  C9   120.87  3.000
 E7M  H7   C11  H6   107.90  3.000
 E7M  H7   C11  H5   106.84  3.000
 E7M  H6   C11  H5   108.24  3.000
 E7M  H7   C11  C10  110.99  3.000
 E7M  H6   C11  C10  111.14  3.000
 E7M  H5   C11  C10  111.54  3.000
 E7M  H8   C12  C13  120.07  3.000
 E7M  H8   C12  C9   119.22  3.000
 E7M  C13  C12  C9   120.71  3.000
 E7M  C16  C13  C14  123.02  3.000
 E7M  C14  C13  C12  119.03  3.000
 E7M  C16  C13  C12  117.92  3.000
 E7M  H9   C14  C15  118.62  3.000
 E7M  H9   C14  C13  121.13  3.000
 E7M  C15  C14  C13  120.22  3.000
 E7M  H10  C15  C14  119.15  3.000
 E7M  H10  C15  C10  119.20  3.000
 E7M  C14  C15  C10  121.64  3.000
 E7M  N4   C16  O1   123.73  3.000
 E7M  N4   C16  C13  114.86  3.000
 E7M  O1   C16  C13  121.41  3.000
 E7M  H11  C18  C17  119.74  3.000
 E7M  H11  C18  C19  120.02  3.000
 E7M  C17  C18  C19  120.24  3.000
 E7M  C21  C19  C20  120.50  3.000
 E7M  C21  C19  C18  121.86  3.000
 E7M  C20  C19  C18  117.64  3.000
 E7M  F3   C20  F2   106.31  3.000
 E7M  F3   C20  F1   106.72  3.000
 E7M  F2   C20  F1   106.41  3.000
 E7M  F3   C20  C19  112.05  3.000
 E7M  F2   C20  C19  112.86  3.000
 E7M  F1   C20  C19  112.05  3.000
 E7M  C24  C21  C22  119.17  3.000
 E7M  C22  C21  C19  116.54  3.000
 E7M  C24  C21  C19  124.24  3.000
 E7M  H12  C22  C23  117.76  3.000
 E7M  H12  C22  C21  119.90  3.000
 E7M  C23  C22  C21  122.33  3.000
 E7M  H13  C23  C17  120.12  3.000
 E7M  H13  C23  C22  119.39  3.000
 E7M  C17  C23  C22  120.49  3.000
 E7M  H15  C24  H14  106.16  3.000
 E7M  H15  C24  N5   107.98  3.000
 E7M  H14  C24  N5   106.87  3.000
 E7M  H15  C24  C21  108.11  3.000
 E7M  H14  C24  C21  110.68  3.000
 E7M  N5   C24  C21  116.54  3.000
 E7M  H17  C25  H16  106.18  3.000
 E7M  H17  C25  N5   113.08  3.000
 E7M  H16  C25  N5   108.41  3.000
 E7M  H17  C25  C26  110.20  3.000
 E7M  H16  C25  C26  109.10  3.000
 E7M  N5   C25  C26  109.73  3.000
 E7M  H19  C26  H18  105.92  3.000
 E7M  H19  C26  N6   108.41  3.000
 E7M  H18  C26  N6   113.31  3.000
 E7M  H19  C26  C25  108.17  3.000
 E7M  H18  C26  C25  108.89  3.000
 E7M  N6   C26  C25  111.85  3.000
 E7M  H21  C27  H20  106.91  3.000
 E7M  H21  C27  N6   108.20  3.000
 E7M  H20  C27  N6   109.71  3.000
 E7M  H21  C27  C28  108.85  3.000
 E7M  H20  C27  C28  109.88  3.000
 E7M  N6   C27  C28  113.08  3.000
 E7M  H23  C28  H22  107.28  3.000
 E7M  H23  C28  O2   107.21  3.000
 E7M  H22  C28  O2   110.43  3.000
 E7M  H23  C28  C27  110.41  3.000
 E7M  H22  C28  C27  110.39  3.000
 E7M  O2   C28  C27  111.00  3.000
 E7M  H25  C29  H24  107.26  3.000
 E7M  H25  C29  O2   107.28  3.000
 E7M  H24  C29  O2   110.39  3.000
 E7M  H25  C29  C30  110.18  3.000
 E7M  H24  C29  C30  110.30  3.000
 E7M  O2   C29  C30  111.30  3.000
 E7M  H27  C30  H26  106.52  3.000
 E7M  H27  C30  N6   110.21  3.000
 E7M  H26  C30  N6   108.32  3.000
 E7M  H27  C30  C29  109.60  3.000
 E7M  H26  C30  C29  109.09  3.000
 E7M  N6   C30  C29  112.88  3.000
 E7M  C29  O2   C28  111.50  3.000
 E7M  N2   N1   C3   115.14  3.000
 E7M  C6   N3   C4   105.60  3.000
 E7M  H28  N4   C17  114.65  3.000
 E7M  H28  N4   C16  116.73  3.000
 E7M  C17  N4   C16  127.84  3.000
 E7M  H29  N5   C25  110.92  3.000
 E7M  H29  N5   C24  111.32  3.000
 E7M  C25  N5   C24  115.11  3.000
 E7M  C30  N6   C27  108.91  3.000
 E7M  C30  N6   C26  114.13  3.000
 E7M  C27  N6   C26  114.17  3.000
 E7M  N1   N2   C5   126.02  3.000
 E7M  C5   N2   C4   107.38  3.000
 E7M  N1   N2   C4   126.59  3.000
 E7M  C8   C7   C5   180.00  3.000
 E7M  N4   C17  C23  117.62  3.000
 E7M  N4   C17  C18  123.83  3.000
 E7M  C23  C17  C18  118.53  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
 E7M  CONST_01  N1   C3   C2   C1      0.00   0.0  0
 E7M  CONST_02  C6   N3   C4   C1    180.00   0.0  0
 E7M  CONST_03  N1   N2   C4   C1      0.00   0.0  0
 E7M  CONST_04  C5   N2   C4   C1    180.00   0.0  0
 E7M  CONST_05  N3   C4   C1   C2    180.00   0.0  0
 E7M  CONST_06  N2   C4   C1   C2      0.00   0.0  0
 E7M  CONST_07  N2   N1   C3   C2      0.00   0.0  0
 E7M  CONST_08  C4   C1   C2   C3      0.00   0.0  0
 E7M  CONST_09  C4   N2   N1   C3      0.00   0.0  0
 E7M  CONST_10  C5   N2   N1   C3    180.00   0.0  0
 E7M  CONST_11  C5   C6   N3   C4      0.00   0.0  0
 E7M  CONST_12  C6   C5   N2   C4      0.00   0.0  0
 E7M  CONST_13  N3   C4   N2   C5      0.00   0.0  0
 E7M  CONST_14  N2   C4   N3   C6      0.00   0.0  0
 E7M  CONST_15  N1   N2   C5   C6    180.00   0.0  0
 E7M  CONST_16  C14  C13  C12  C9      0.00   0.0  0
 E7M  CONST_17  C14  C15  C10  C9      0.00   0.0  0
 E7M  CONST_18  C13  C12  C9   C10     0.00   0.0  0
 E7M  CONST_19  C13  C14  C15  C10     0.00   0.0  0
 E7M  CONST_20  C15  C10  C9   C12     0.00   0.0  0
 E7M  CONST_21  C15  C14  C13  C12     0.00   0.0  0
 E7M  CONST_22  C22  C21  C19  C18     0.00   0.0  0
 E7M  CONST_23  C22  C23  C17  C18     0.00   0.0  0
 E7M  CONST_24  C23  C22  C21  C19     0.00   0.0  0
 E7M  CONST_25  C23  C17  C18  C19     0.00   0.0  0
 E7M  CONST_26  C17  C18  C19  C21     0.00   0.0  0
 E7M  CONST_27  C17  C23  C22  C21     0.00   0.0  0
 E7M  CONST_28  N3   C4   N2   N1    180.00   0.0  0
 E7M  CONST_29  N2   C5   C6   N3      0.00   0.0  0
 E7M  CONST_30  C7   C5   N2   C4    180.00   0.0  0
 E7M  CONST_31  C13  C12  C9   C8    180.00   0.0  0
 E7M  CONST_32  C15  C10  C9   C8    180.00   0.0  0
 E7M  CONST_33  C16  C13  C12  C9    180.00   0.0  0
 E7M  CONST_34  C12  C9   C10  C11   180.00   0.0  0
 E7M  CONST_35  C14  C15  C10  C11   180.00   0.0  0
 E7M  CONST_36  C16  C13  C14  C15   180.00   0.0  0
 E7M  CONST_37  C24  C21  C19  C18   180.00   0.0  0
 E7M  CONST_38  N4   C17  C18  C19   180.00   0.0  0
 E7M  CONST_39  C22  C21  C19  C20   180.00   0.0  0
 E7M  CONST_40  C17  C18  C19  C20   180.00   0.0  0
 E7M  CONST_41  N4   C17  C23  C22   180.00   0.0  0
 E7M  CONST_42  C24  C21  C22  C23   180.00   0.0  0
 E7M  CONST_43  C7   C5   N2   N1      0.00   0.0  0
 E7M  CONST_44  C7   C5   C6   N3    180.00   0.0  0
 E7M  CONST_45  H3   C3   C2   C1    180.00   0.0  0
 E7M  CONST_46  H1   C1   C2   C3    180.00   0.0  0
 E7M  CONST_47  H2   C2   C1   C4    180.00   0.0  0
 E7M  CONST_48  H4   C6   N3   C4    180.00   0.0  0
 E7M  CONST_49  H10  C15  C10  C9    180.00   0.0  0
 E7M  CONST_50  H8   C12  C9   C10   180.00   0.0  0
 E7M  CONST_51  H9   C14  C15  C10   180.00   0.0  0
 E7M  CONST_52  H13  C23  C17  C18   180.00   0.0  0
 E7M  CONST_53  H12  C22  C21  C19   180.00   0.0  0
 E7M  CONST_54  H11  C18  C19  C21   180.00   0.0  0
 E7M  CONST_55  C17  N4   C16  C13   180.00   0.0  0
 E7M  CONST_58  H28  N4   C17  C18   180.00   0.0  0
 E7M  CONST_59  C17  N4   C16  O1      0.00   0.0  0
 E7M  Var_01    C29  C30  N6   C27   -51.93  30.0  1
 E7M  Var_02    C30  N6   C27  C28    52.26  30.0  1
 E7M  Var_03    C30  C29  O2   C28   -56.81  30.0  1
 E7M  Var_04    N6   C27  C28  O2    -55.61  30.0  1
 E7M  Var_05    N6   C30  C29  O2     55.20  30.0  1
 E7M  Var_06    H22  C28  O2   C29   -65.92  30.0  1
 E7M  Var_07    O1   C16  C13  C12    26.91  30.0  3
 E7M  Var_08    F1   C20  C19  C18  -125.70  30.0  2
 E7M  Var_09    N5   C24  C21  C19   155.04  30.0  1
 E7M  Var_10    C27  N6   C26  C25  -154.59  30.0  3
 E7M  Var_11    H5   C11  C10  C9     53.78  30.0  2
 E7M  Var_12    C25  N5   C24  C21   -63.81  30.0  3
 E7M  Var_13    N6   C26  C25  N5   -178.10  30.0  3
 E7M  Var_14    C26  C25  N5   C24  -176.55  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
 E7M  plan-1  C8   0.020
 E7M  plan-1  C9   0.020
 E7M  plan-1  C10  0.020
 E7M  plan-1  C11  0.020
 E7M  plan-1  C12  0.020
 E7M  plan-1  C13  0.020
 E7M  plan-1  C14  0.020
 E7M  plan-1  C15  0.020
 E7M  plan-1  C16  0.020
 E7M  plan-1  C7   0.020
 E7M  plan-1  H8   0.020
 E7M  plan-1  H9   0.020
 E7M  plan-1  H10  0.020
 E7M  plan-2  C18  0.020
 E7M  plan-2  C19  0.020
 E7M  plan-2  C20  0.020
 E7M  plan-2  C21  0.020
 E7M  plan-2  C22  0.020
 E7M  plan-2  C23  0.020
 E7M  plan-2  C24  0.020
 E7M  plan-2  N4   0.020
 E7M  plan-2  C17  0.020
 E7M  plan-2  H11  0.020
 E7M  plan-2  H12  0.020
 E7M  plan-2  H13  0.020
 E7M  plan-3  C1   0.020
 E7M  plan-3  C2   0.020
 E7M  plan-3  C3   0.020
 E7M  plan-3  C4   0.020
 E7M  plan-3  C5   0.020
 E7M  plan-3  C6   0.020
 E7M  plan-3  C8   0.020
 E7M  plan-3  N1   0.020
 E7M  plan-3  N3   0.020
 E7M  plan-3  N2   0.020
 E7M  plan-3  C7   0.020
 E7M  plan-3  H1   0.020
 E7M  plan-3  H2   0.020
 E7M  plan-3  H3   0.020
 E7M  plan-3  H4   0.020
 E7M  plan-4  C13  0.020
 E7M  plan-4  C16  0.020
 E7M  plan-4  O1   0.020
 E7M  plan-4  N4   0.020
 E7M  plan-4  C17  0.020
 E7M  plan-4  H28  0.020

