# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:42:43 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)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
 7A1  7A1  6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide  ligand  74  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7A1
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
 7A1  C21  C  CR16  0  -0.289   -1.5548   1.3028  -0.7956
 7A1  C6   C  CR16  0  -0.175    2.9929  -0.4268  -0.9331
 7A1  C29  C  CR16  0  -0.180   -8.3801   0.3239   1.1566
 7A1  C20  C  CR16  0  -0.296   -2.9245   1.2168  -0.9815
 7A1  C1   C  CR16  0  -0.379    1.6524  -0.6368  -1.2088
 7A1  C30  C  CR16  0  -0.377   -8.9004  -0.3226   2.2524
 7A1  C17  C  CR16  0  -0.512   -1.2498  -0.8509  -1.7721
 7A1  C33  C  CR16  0  -0.103   -9.9566  -0.8138  -0.1862
 7A1  C16  C  CR6   0   0.065   -0.6884   0.2806  -1.1767
 7A1  C5   C  CR6   0  -0.200    3.4480   0.7778  -0.4216
 7A1  C28  C  CR6   0   0.012   -8.9094   0.0872  -0.1168
 7A1  C19  C  CR6   0   0.213   -3.4961   0.0846  -1.5669
 7A1  C18  C  CR6   0   0.513   -2.6075  -0.9243  -1.9504
 7A1  C2   C  CR6   0   0.261    0.7662   0.4054  -0.9504
 7A1  C31  C  CR6   0   0.445   -9.9661  -1.2225   2.0618
 7A1  C4   C  CR6   0   0.506    2.4703   1.7990  -0.2313
 7A1  C24  C  C     0   0.764   -5.9042   0.6432  -1.3790
 7A1  C37  C  CH2   0  -0.440   11.9019  -1.9844   0.3337
 7A1  C36  C  CH2   0  -0.436   10.9794  -2.7435   1.2789
 7A1  C38  C  CH2   0  -0.434   11.3319  -0.6011   0.0482
 7A1  C35  C  CH2   0  -0.279    9.5533  -2.7574   0.7494
 7A1  C39  C  CH2   0  -0.285    9.8938  -0.7038  -0.4373
 7A1  C15  C  CH3   0  -0.698    2.4931   5.2834   1.0540
 7A1  C27  C  CH2   0  -0.398   -8.3593   0.7450  -1.3523
 7A1  C14  C  CH2   0  -0.258    1.8301   4.0867   0.3976
 7A1  C10  C  CH2   0  -0.262    7.0147  -0.0470   0.4964
 7A1  C11  C  CH2   0  -0.293    7.6603  -1.3880   0.1671
 7A1  N32  N  N     0  -0.458  -10.4765  -1.4555   0.8560
 7A1  N3   N  N     0  -0.506    1.1819   1.5772  -0.4834
 7A1  N34  N  NH2   0  -0.833  -10.5473  -1.8560   3.1203
 7A1  N22  N  NH1   0  -0.786   -4.8425  -0.1183  -1.8166
 7A1  N13  N  NH1   0  -0.676    2.7906   3.0178   0.2369
 7A1  N8   N  NH1   0  -0.651    5.6029  -0.0880   0.1859
 7A1  N25  N  NH1   0  -0.670   -7.1028   0.1779  -1.7987
 7A1  N12  N  NT    0  -0.423    9.0626  -1.4070   0.5269
 7A1  O9   O  O     0  -0.510    5.3844   2.1292  -0.1441
 7A1  O26  O  O     0  -0.516   -5.7721   1.6469  -0.6950
 7A1  F23  F  F     0  -0.320   -3.1261  -2.0245  -2.5316
 7A1  H1   H  HCR6  0   0.268   -1.1488   2.1950  -0.3403
 7A1  H2   H  HCR6  0   0.266    3.6930  -1.2259  -1.1433
 7A1  H4   H  HCR6  0   0.289   -3.5472   2.0377  -0.6691
 7A1  H5   H  HCR6  0   0.265    1.3288  -1.5866  -1.6068
 7A1  H6   H  HCR6  0   0.267   -8.5033  -0.1475   3.2442
 7A1  H7   H  HCR6  0   0.277   -0.6489  -1.6850  -2.1092
 7A1  H8   H  HCR6  0   0.251  -10.4116  -1.0350  -1.1484
 7A1  H9   H  HCH2  0   0.230   12.9088  -1.9107   0.7503
 7A1  H10  H  HCH2  0   0.210   11.9897  -2.5378  -0.6074
 7A1  H11  H  HCH2  0   0.229   11.3229  -3.7713   1.4160
 7A1  H12  H  HCH2  0   0.214   10.9875  -2.2695   2.2648
 7A1  H13  H  HCH2  0   0.215   11.3606   0.0092   0.9557
 7A1  H14  H  HCH2  0   0.229   11.9301  -0.0828  -0.7046
 7A1  H15  H  HCH2  0   0.184    9.5173  -3.3600  -0.1760
 7A1  H16  H  HCH2  0   0.234    8.8976  -3.2508   1.4707
 7A1  H17  H  HCH2  0   0.234    9.4937   0.2985  -0.6017
 7A1  H18  H  HCH2  0   0.186    9.8789  -1.2128  -1.4183
 7A1  H19  H  HCH3  0   0.232    2.8680   5.0350   2.0473
 7A1  H20  H  HCH3  0   0.230    3.3290   5.6516   0.4569
 7A1  H21  H  HCH3  0   0.242    1.7773   6.0974   1.1585
 7A1  H22  H  HCH2  0   0.269   -9.0735   0.6443  -2.1703
 7A1  H23  H  HCH2  0   0.266   -8.2178   1.8129  -1.1915
 7A1  H24  H  HCH2  0   0.230    0.9926   3.7403   1.0059
 7A1  H25  H  HCH2  0   0.221    1.4064   4.3782  -0.5694
 7A1  H26  H  HCH2  0   0.235    7.1769   0.1788   1.5548
 7A1  H27  H  HCH2  0   0.243    7.4682   0.7587  -0.0786
 7A1  H28  H  HCH2  0   0.237    7.1501  -2.1655   0.7433
 7A1  H29  H  HCH2  0   0.205    7.4937  -1.6275  -0.8958
 7A1  H30  H  HNH2  0   0.390  -10.0158  -1.9258   3.9716
 7A1  H31  H  HNH2  0   0.382  -11.0919  -2.6753   2.9060
 7A1  H32  H  HNH1  0   0.412   -5.0645  -0.9520  -2.3380
 7A1  H33  H  HNH1  0   0.402    3.7728   3.2423   0.2792
 7A1  H34  H  HNH1  0   0.404    5.1126  -0.9401   0.4062
 7A1  H35  H  HNH1  0   0.400   -7.1533  -0.7081  -2.2761
 7A1  C7   C  C     0   0.552    4.8822   1.0056  -0.1167
 7A1  H3   H  HCR6  0   0.263   -7.5591   1.0192   1.2822

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
 7A1  C37  C36  single    1.523  0.020  1.523
 7A1  C37  C38  single    1.523  0.020  1.523
 7A1  C36  C35  single    1.521  0.020  1.521
 7A1  C38  C39  single    1.521  0.020  1.521
 7A1  C35  N12  single    1.454  0.020  1.454
 7A1  C39  N12  single    1.454  0.020  1.454
 7A1  N12  C11  single    1.448  0.020  1.448
 7A1  C11  C10  single    1.524  0.020  1.524
 7A1  C10  N8   single    1.446  0.020  1.446
 7A1  N8   C7   single    1.344  0.020  1.344
 7A1  O9   C7   double    1.231  0.020  1.231
 7A1  C7   C5   single    1.484  0.020  1.484
 7A1  N13  C14  single    1.446  0.020  1.446
 7A1  N13  C4   single    1.344  0.020  1.344
 7A1  C5   C4   aromatic  1.427  0.020  1.427
 7A1  C5   C6   aromatic  1.386  0.020  1.386
 7A1  C14  C15  single    1.517  0.020  1.517
 7A1  C4   N3   aromatic  1.331  0.020  1.331
 7A1  C6   C1   aromatic  1.385  0.020  1.385
 7A1  N3   C2   aromatic  1.328  0.020  1.328
 7A1  C1   C2   aromatic  1.392  0.020  1.392
 7A1  C2   C16  single    1.477  0.020  1.477
 7A1  C16  C21  aromatic  1.393  0.020  1.393
 7A1  C16  C17  aromatic  1.396  0.020  1.396
 7A1  C21  C20  aromatic  1.385  0.020  1.385
 7A1  C17  C18  aromatic  1.371  0.020  1.371
 7A1  C20  C19  aromatic  1.397  0.020  1.397
 7A1  C18  C19  aromatic  1.398  0.020  1.398
 7A1  C18  F23  single    1.348  0.020  1.348
 7A1  C19  N22  single    1.384  0.020  1.384
 7A1  N22  C24  single    1.378  0.020  1.378
 7A1  O26  C24  double    1.222  0.020  1.222
 7A1  C24  N25  single    1.352  0.020  1.352
 7A1  N25  C27  single    1.449  0.020  1.449
 7A1  C27  C28  single    1.504  0.020  1.504
 7A1  C28  C29  aromatic  1.399  0.020  1.399
 7A1  C28  C33  aromatic  1.383  0.020  1.383
 7A1  C29  C30  aromatic  1.375  0.020  1.375
 7A1  C33  N32  aromatic  1.330  0.020  1.330
 7A1  C30  C31  aromatic  1.408  0.020  1.408
 7A1  N32  C31  aromatic  1.330  0.020  1.330
 7A1  C31  N34  single    1.364  0.020  1.364
 7A1  C21  H1   single    0.930  0.020  1.080
 7A1  C6   H2   single    0.930  0.020  1.080
 7A1  C29  H3   single    0.930  0.020  1.080
 7A1  C20  H4   single    0.930  0.020  1.080
 7A1  C1   H5   single    0.930  0.020  1.080
 7A1  C30  H6   single    0.930  0.020  1.080
 7A1  C17  H7   single    0.930  0.020  1.080
 7A1  C33  H8   single    0.930  0.020  1.080
 7A1  C37  H9   single    0.970  0.020  1.090
 7A1  C37  H10  single    0.970  0.020  1.090
 7A1  C36  H11  single    0.970  0.020  1.090
 7A1  C36  H12  single    0.970  0.020  1.090
 7A1  C38  H13  single    0.970  0.020  1.090
 7A1  C38  H14  single    0.970  0.020  1.090
 7A1  C35  H15  single    0.970  0.020  1.090
 7A1  C35  H16  single    0.970  0.020  1.090
 7A1  C39  H17  single    0.970  0.020  1.090
 7A1  C39  H18  single    0.970  0.020  1.090
 7A1  C15  H19  single    0.970  0.020  1.090
 7A1  C15  H20  single    0.970  0.020  1.090
 7A1  C15  H21  single    0.970  0.020  1.090
 7A1  C27  H22  single    0.970  0.020  1.090
 7A1  C27  H23  single    0.970  0.020  1.090
 7A1  C14  H24  single    0.970  0.020  1.090
 7A1  C14  H25  single    0.970  0.020  1.090
 7A1  C10  H26  single    0.970  0.020  1.090
 7A1  C10  H27  single    0.970  0.020  1.090
 7A1  C11  H28  single    0.970  0.020  1.090
 7A1  C11  H29  single    0.970  0.020  1.090
 7A1  N34  H30  single    0.890  0.020  1.040
 7A1  N34  H31  single    0.890  0.020  1.040
 7A1  N22  H32  single    0.860  0.020  1.020
 7A1  N13  H33  single    0.860  0.020  1.020
 7A1  N8   H34  single    0.860  0.020  1.020
 7A1  N25  H35  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
 7A1  H1   C21  C16  119.16  3.000
 7A1  H1   C21  C20  118.64  3.000
 7A1  C16  C21  C20  122.19  3.000
 7A1  H2   C6   C5   120.05  3.000
 7A1  H2   C6   C1   118.38  3.000
 7A1  C5   C6   C1   121.56  3.000
 7A1  H3   C29  C28  120.06  3.000
 7A1  H3   C29  C30  119.76  3.000
 7A1  C28  C29  C30  120.18  3.000
 7A1  H4   C20  C19  120.19  3.000
 7A1  H4   C20  C21  119.06  3.000
 7A1  C19  C20  C21  120.75  3.000
 7A1  H5   C1   C2   122.43  3.000
 7A1  H5   C1   C6   119.81  3.000
 7A1  C2   C1   C6   117.76  3.000
 7A1  H6   C30  C31  120.34  3.000
 7A1  H6   C30  C29  121.03  3.000
 7A1  C31  C30  C29  118.64  3.000
 7A1  H7   C17  C18  117.91  3.000
 7A1  H7   C17  C16  122.29  3.000
 7A1  C18  C17  C16  119.80  3.000
 7A1  H8   C33  N32  115.59  3.000
 7A1  H8   C33  C28  119.60  3.000
 7A1  N32  C33  C28  124.82  3.000
 7A1  C2   C16  C17  121.98  3.000
 7A1  C17  C16  C21  117.46  3.000
 7A1  C2   C16  C21  120.56  3.000
 7A1  C7   C5   C4   121.68  3.000
 7A1  C4   C5   C6   116.52  3.000
 7A1  C7   C5   C6   121.79  3.000
 7A1  C27  C28  C33  121.37  3.000
 7A1  C33  C28  C29  116.25  3.000
 7A1  C27  C28  C29  122.36  3.000
 7A1  N22  C19  C18  117.58  3.000
 7A1  N22  C19  C20  126.33  3.000
 7A1  C18  C19  C20  116.09  3.000
 7A1  F23  C18  C19  117.56  3.000
 7A1  F23  C18  C17  118.73  3.000
 7A1  C19  C18  C17  123.71  3.000
 7A1  N3   C2   C16  115.88  3.000
 7A1  C16  C2   C1   122.35  3.000
 7A1  N3   C2   C1   121.77  3.000
 7A1  N34  C31  N32  117.31  3.000
 7A1  N34  C31  C30  120.96  3.000
 7A1  N32  C31  C30  121.69  3.000
 7A1  N13  C4   N3   116.58  3.000
 7A1  N3   C4   C5   121.25  3.000
 7A1  N13  C4   C5   122.15  3.000
 7A1  O26  C24  N25  123.52  3.000
 7A1  N25  C24  N22  113.22  3.000
 7A1  O26  C24  N22  123.26  3.000
 7A1  H10  C37  H9   106.73  3.000
 7A1  H10  C37  C38  109.14  3.000
 7A1  H9   C37  C38  110.81  3.000
 7A1  H10  C37  C36  109.26  3.000
 7A1  H9   C37  C36  110.81  3.000
 7A1  C38  C37  C36  110.02  3.000
 7A1  H12  C36  H11  106.99  3.000
 7A1  H12  C36  C35  108.94  3.000
 7A1  H11  C36  C35  109.26  3.000
 7A1  H12  C36  C37  109.81  3.000
 7A1  H11  C36  C37  110.88  3.000
 7A1  C35  C36  C37  110.87  3.000
 7A1  H14  C38  H13  107.02  3.000
 7A1  H14  C38  C39  109.26  3.000
 7A1  H13  C38  C39  109.10  3.000
 7A1  H14  C38  C37  110.81  3.000
 7A1  H13  C38  C37  109.96  3.000
 7A1  C39  C38  C37  110.62  3.000
 7A1  H16  C35  H15  106.68  3.000
 7A1  H16  C35  N12  108.54  3.000
 7A1  H15  C35  N12  111.56  3.000
 7A1  H16  C35  C36  109.69  3.000
 7A1  H15  C35  C36  109.09  3.000
 7A1  N12  C35  C36  111.17  3.000
 7A1  H18  C39  H17  106.51  3.000
 7A1  H18  C39  N12  110.98  3.000
 7A1  H17  C39  N12  109.53  3.000
 7A1  H18  C39  C38  109.09  3.000
 7A1  H17  C39  C38  109.42  3.000
 7A1  N12  C39  C38  111.19  3.000
 7A1  H21  C15  H20  107.68  3.000
 7A1  H21  C15  H19  108.00  3.000
 7A1  H20  C15  H19  108.18  3.000
 7A1  H21  C15  C14  110.11  3.000
 7A1  H20  C15  C14  111.35  3.000
 7A1  H19  C15  C14  111.38  3.000
 7A1  H23  C27  H22  106.64  3.000
 7A1  H23  C27  N25  108.46  3.000
 7A1  H22  C27  N25  107.50  3.000
 7A1  H23  C27  C28  110.80  3.000
 7A1  H22  C27  C28  109.65  3.000
 7A1  N25  C27  C28  113.52  3.000
 7A1  H25  C14  H24  106.24  3.000
 7A1  H25  C14  N13  110.83  3.000
 7A1  H24  C14  N13  109.69  3.000
 7A1  H25  C14  C15  109.95  3.000
 7A1  H24  C14  C15  110.15  3.000
 7A1  N13  C14  C15  109.93  3.000
 7A1  H27  C10  H26  107.24  3.000
 7A1  H27  C10  N8   108.31  3.000
 7A1  H26  C10  N8   110.99  3.000
 7A1  H27  C10  C11  111.13  3.000
 7A1  H26  C10  C11  109.13  3.000
 7A1  N8   C10  C11  110.01  3.000
 7A1  H29  C11  H28  106.43  3.000
 7A1  H29  C11  N12  112.53  3.000
 7A1  H28  C11  N12  108.15  3.000
 7A1  H29  C11  C10  109.60  3.000
 7A1  H28  C11  C10  108.30  3.000
 7A1  N12  C11  C10  111.60  3.000
 7A1  C31  N32  C33  118.43  3.000
 7A1  C4   N3   C2   121.09  3.000
 7A1  H31  N34  H30  114.17  3.000
 7A1  H31  N34  C31  116.32  3.000
 7A1  H30  N34  C31  117.64  3.000
 7A1  H32  N22  C24  116.84  3.000
 7A1  H32  N22  C19  115.39  3.000
 7A1  C24  N22  C19  127.68  3.000
 7A1  H33  N13  C14  118.54  3.000
 7A1  H33  N13  C4   116.65  3.000
 7A1  C14  N13  C4   123.41  3.000
 7A1  H34  N8   C10  116.88  3.000
 7A1  H34  N8   C7   118.45  3.000
 7A1  C10  N8   C7   123.28  3.000
 7A1  H35  N25  C27  116.52  3.000
 7A1  H35  N25  C24  119.60  3.000
 7A1  C27  N25  C24  122.56  3.000
 7A1  C11  N12  C39  112.49  3.000
 7A1  C11  N12  C35  112.15  3.000
 7A1  C39  N12  C35  110.96  3.000
 7A1  O9   C7   N8   121.93  3.000
 7A1  O9   C7   C5   121.99  3.000
 7A1  N8   C7   C5   116.07  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
 7A1  CONST_01  N3   C2   C16  C21     0.00   0.0  0
 7A1  CONST_02  C1   C2   C16  C21   180.00   0.0  0
 7A1  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 7A1  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 7A1  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 7A1  CONST_06  N3   C2   C1   C6      0.00   0.0  0
 7A1  CONST_07  C16  C2   C1   C6    180.00   0.0  0
 7A1  CONST_08  N32  C33  C28  C29     0.00   0.0  0
 7A1  CONST_09  N32  C31  C30  C29     0.00   0.0  0
 7A1  CONST_10  C2   C16  C21  C20   180.00   0.0  0
 7A1  CONST_11  C17  C16  C21  C20     0.00   0.0  0
 7A1  CONST_12  C17  C18  C19  C20     0.00   0.0  0
 7A1  CONST_13  C4   C5   C6   C1      0.00   0.0  0
 7A1  CONST_14  C4   N3   C2   C1      0.00   0.0  0
 7A1  CONST_15  C17  C16  C2   C1      0.00   0.0  0
 7A1  CONST_16  C33  C28  C29  C30     0.00   0.0  0
 7A1  CONST_17  C33  N32  C31  C30     0.00   0.0  0
 7A1  CONST_18  N3   C2   C16  C17   180.00   0.0  0
 7A1  CONST_19  C4   N3   C2   C16   180.00   0.0  0
 7A1  CONST_20  C19  C20  C21  C16     0.00   0.0  0
 7A1  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 7A1  CONST_22  C2   N3   C4   C5      0.00   0.0  0
 7A1  CONST_23  C2   C1   C6   C5      0.00   0.0  0
 7A1  CONST_24  C31  C30  C29  C28     0.00   0.0  0
 7A1  CONST_25  C31  N32  C33  C28     0.00   0.0  0
 7A1  CONST_26  C2   C16  C17  C18   180.00   0.0  0
 7A1  CONST_27  N22  C19  C20  C21   180.00   0.0  0
 7A1  CONST_28  N13  C4   C5   C6    180.00   0.0  0
 7A1  CONST_29  N34  C31  C30  C29   180.00   0.0  0
 7A1  CONST_30  F23  C18  C19  C20   180.00   0.0  0
 7A1  CONST_31  C7   C5   C6   C1    180.00   0.0  0
 7A1  CONST_32  C27  C28  C29  C30   180.00   0.0  0
 7A1  CONST_33  N22  C19  C18  C17   180.00   0.0  0
 7A1  CONST_34  N34  C31  N32  C33   180.00   0.0  0
 7A1  CONST_35  F23  C18  C17  C16   180.00   0.0  0
 7A1  CONST_36  N13  C4   N3   C2    180.00   0.0  0
 7A1  CONST_37  N3   C4   C5   C7    180.00   0.0  0
 7A1  CONST_38  N32  C33  C28  C27   180.00   0.0  0
 7A1  CONST_39  H7   C17  C16  C21   180.00   0.0  0
 7A1  CONST_40  H8   C33  C28  C29   180.00   0.0  0
 7A1  CONST_41  H1   C21  C16  C17   180.00   0.0  0
 7A1  CONST_42  H3   C29  C28  C33   180.00   0.0  0
 7A1  CONST_43  H5   C1   C2   C16     0.00   0.0  0
 7A1  CONST_44  H4   C20  C21  C16   180.00   0.0  0
 7A1  CONST_45  H6   C30  C29  C28   180.00   0.0  0
 7A1  CONST_46  H2   C6   C1   C2    180.00   0.0  0
 7A1  CONST_47  C24  N22  C19  C20     0.00   0.0  0
 7A1  CONST_48  C14  N13  C4   C5    180.00   0.0  0
 7A1  CONST_49  C24  N22  C19  C18   180.00   0.0  0
 7A1  CONST_50  N3   C4   N13  C14     0.00   0.0  0
 7A1  CONST_51  H32  N22  C19  C20   180.00   0.0  0
 7A1  CONST_54  H33  N13  C4   C5      0.00   0.0  0
 7A1  CONST_55  C10  N8   C7   C5    180.00   0.0  0
 7A1  CONST_56  O26  C24  N22  C19     0.00   0.0  0
 7A1  CONST_57  N25  C24  N22  C19   180.00   0.0  0
 7A1  CONST_58  H34  N8   C7   C5      0.00   0.0  0
 7A1  CONST_59  O26  C24  N25  C27     0.00   0.0  0
 7A1  CONST_60  O9   C7   N8   C10     0.00   0.0  0
 7A1  CONST_61  N22  C24  N25  C27   180.00   0.0  0
 7A1  CONST_62  H35  N25  C24  O26   180.00   0.0  0
 7A1  Var_01    N12  C35  C36  C37   -56.40  30.0  1
 7A1  Var_02    N12  C39  C38  C37    56.88  30.0  1
 7A1  Var_03    C39  C38  C37  C36   -53.04  30.0  1
 7A1  Var_04    C39  N12  C35  C36    59.75  30.0  1
 7A1  Var_05    C35  C36  C37  C38    52.89  30.0  1
 7A1  Var_06    C35  N12  C39  C38   -60.07  30.0  1
 7A1  Var_07    N8   C7   C5   C6    -27.10  30.0  2
 7A1  Var_08    N25  C27  C28  C29    75.41  30.0  2
 7A1  Var_09    C10  C11  N12  C35   156.24  30.0  3
 7A1  Var_10    C24  N25  C27  C28   -90.36  30.0  1
 7A1  Var_11    C15  C14  N13  C4    175.26  30.0  3
 7A1  Var_12    N12  C11  C10  N8   -177.16  30.0  2
 7A1  Var_13    C11  C10  N8   C7   -154.06  30.0  1
 7A1  Var_14    H19  C15  C14  N13   -61.33  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
 7A1  plan-1  C21  0.020
 7A1  plan-1  C20  0.020
 7A1  plan-1  C17  0.020
 7A1  plan-1  C16  0.020
 7A1  plan-1  C19  0.020
 7A1  plan-1  C18  0.020
 7A1  plan-1  C2   0.020
 7A1  plan-1  N22  0.020
 7A1  plan-1  F23  0.020
 7A1  plan-1  H1   0.020
 7A1  plan-1  H4   0.020
 7A1  plan-1  H7   0.020
 7A1  plan-2  C4   0.020
 7A1  plan-2  C14  0.020
 7A1  plan-2  N13  0.020
 7A1  plan-2  H33  0.020
 7A1  plan-3  C6   0.020
 7A1  plan-3  C1   0.020
 7A1  plan-3  C16  0.020
 7A1  plan-3  C5   0.020
 7A1  plan-3  C2   0.020
 7A1  plan-3  C4   0.020
 7A1  plan-3  N3   0.020
 7A1  plan-3  N13  0.020
 7A1  plan-3  H2   0.020
 7A1  plan-3  H5   0.020
 7A1  plan-3  C7   0.020
 7A1  plan-4  C29  0.020
 7A1  plan-4  C30  0.020
 7A1  plan-4  C33  0.020
 7A1  plan-4  C28  0.020
 7A1  plan-4  C31  0.020
 7A1  plan-4  C27  0.020
 7A1  plan-4  N32  0.020
 7A1  plan-4  N34  0.020
 7A1  plan-4  H6   0.020
 7A1  plan-4  H8   0.020
 7A1  plan-4  H3   0.020
 7A1  plan-5  C19  0.020
 7A1  plan-5  C24  0.020
 7A1  plan-5  C27  0.020
 7A1  plan-5  N22  0.020
 7A1  plan-5  N25  0.020
 7A1  plan-5  O26  0.020
 7A1  plan-5  H32  0.020
 7A1  plan-5  H35  0.020
 7A1  plan-6  C5   0.020
 7A1  plan-6  C10  0.020
 7A1  plan-6  N8   0.020
 7A1  plan-6  O9   0.020
 7A1  plan-6  H34  0.020
 7A1  plan-6  C7   0.020
 7A1  plan-7  C31  0.020
 7A1  plan-7  N34  0.020
 7A1  plan-7  H30  0.020
 7A1  plan-7  H31  0.020

