# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 06:30:22 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5
#
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
 4B7  4B7  2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide  ligand  67  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4B7
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
 4B7  O1   O  O     0  -0.461    3.4997   2.5130   1.0325
 4B7  C1   C  C     0   0.553    2.9847   1.5526   0.4838
 4B7  N1   N  NH1   0  -0.773    3.6815   0.5748  -0.1502
 4B7  C2   C  CR6   0   0.385    5.0624   0.4683  -0.3468
 4B7  C13  C  CR16  0  -0.354    5.5112  -0.6882  -0.9906
 4B7  C12  C  CR16  0  -0.288    6.8547  -0.8849  -1.2487
 4B7  C5   C  CR6   0   0.293    7.7741   0.0801  -0.8638
 4B7  O2   O  O2    0  -0.514    9.1053  -0.0757  -1.1584
 4B7  C6   C  CR6   0   0.364    9.8797  -0.8617  -0.3582
 4B7  C11  C  CR16  0  -0.344    9.4348  -1.4281   0.8308
 4B7  C10  C  CR16  0  -0.246   10.3086  -2.2083   1.5796
 4B7  C9   C  CR16  0  -0.274   11.6116  -2.4256   1.1585
 4B7  C8   C  CR16  0  -0.246   12.0446  -1.8490  -0.0303
 4B7  C7   C  CR16  0  -0.329   11.1868  -1.0710  -0.7904
 4B7  C4   C  CR16  0  -0.298    7.3450   1.2274  -0.2215
 4B7  C3   C  CR16  0  -0.314    5.9962   1.4315   0.0362
 4B7  C14  C  CR5   0  -0.397    1.5223   1.4021   0.4817
 4B7  C15  C  CR15  0   0.044    0.6658   2.1926   1.1880
 4B7  N2   N  N     0  -0.388   -0.6539   1.9086   1.0938
 4B7  C16  C  CR5   0   0.322   -0.8535   0.9011   0.3007
 4B7  S    S  S2    0   0.205    0.5942   0.2310  -0.4002
 4B7  N3   N  NH1   0  -0.751   -2.0458   0.3336  -0.0204
 4B7  C17  C  CR6   0   0.542   -3.3121   0.8821   0.0913
 4B7  C27  C  CR16  0  -0.534   -4.3965   0.0552  -0.1583
 4B7  C20  C  CR6   0   0.588   -5.6655   0.6460  -0.0690
 4B7  N5   N  N     0  -0.500   -5.7721   1.9528   0.2280
 4B7  C18  C  CR6   0   0.356   -4.6673   2.6369   0.4487
 4B7  C19  C  CH3   0  -0.728   -4.8133   4.0814   0.8132
 4B7  N4   N  N     0  -0.461   -3.4249   2.1668   0.3958
 4B7  N6   N  NT    0  -0.507   -6.8174  -0.0367  -0.2543
 4B7  C26  C  CH2   0  -0.305   -8.0891   0.6461  -0.4161
 4B7  C25  C  CH2   0  -0.292   -9.2048  -0.1142   0.2734
 4B7  N7   N  NT    0  -0.418   -9.2698  -1.4797  -0.2049
 4B7  C22  C  CH2   0  -0.277   -8.0082  -2.1415   0.0524
 4B7  C21  C  CH2   0  -0.309   -6.8586  -1.4318  -0.6418
 4B7  C23  C  CH2   0  -0.294  -10.3775  -2.2280   0.3573
 4B7  C24  C  CH2   0  -0.178  -11.7429  -1.7527  -0.0942
 4B7  O3   O  OH1   0  -0.670  -11.8237  -1.8222  -1.4992
 4B7  H2   H  HNH1  0   0.420    3.1598  -0.2089  -0.5128
 4B7  H11  H  HCR6  0   0.279    4.7990  -1.4450  -1.2978
 4B7  H10  H  HCR6  0   0.280    7.1809  -1.7856  -1.7529
 4B7  H9   H  HCR6  0   0.277    8.4244  -1.2707   1.1844
 4B7  H8   H  HCR6  0   0.261    9.9572  -2.6471   2.5044
 4B7  H7   H  HCR6  0   0.255   12.2827  -3.0366   1.7469
 4B7  H6   H  HCR6  0   0.260   13.0595  -2.0060  -0.3720
 4B7  H5   H  HCR6  0   0.268   11.5230  -0.6225  -1.7167
 4B7  H4   H  HCR6  0   0.275    8.0625   1.9815   0.0764
 4B7  H3   H  HCR6  0   0.289    5.6913   2.3373   0.5321
 4B7  H12  H  HCR5  0   0.286    0.9876   3.0087   1.8196
 4B7  H13  H  HNH1  0   0.431   -2.0106  -0.5895  -0.4257
 4B7  H30  H  HCR6  0   0.285   -4.2421  -0.9822  -0.4143
 4B7  H14  H  HCH3  0   0.256   -4.6031   4.2189   1.8757
 4B7  H15  H  HCH3  0   0.249   -4.0989   4.6935   0.2642
 4B7  H16  H  HCH3  0   0.245   -5.8212   4.4384   0.6168
 4B7  H28  H  HCH2  0   0.273   -8.0153   1.6471  -0.0038
 4B7  H29  H  HCH2  0   0.230   -8.3197   0.7399  -1.4845
 4B7  H27  H  HCH2  0   0.197   -9.0548  -0.0718   1.3667
 4B7  H26  H  HCH2  0   0.246  -10.1384   0.4058   0.0551
 4B7  H19  H  HCH2  0   0.198   -7.7887  -2.2032   1.1329
 4B7  H20  H  HCH2  0   0.247   -8.0557  -3.1660  -0.3233
 4B7  H17  H  HCH2  0   0.237   -6.9700  -1.5189  -1.7289
 4B7  H18  H  HCH2  0   0.264   -5.9376  -1.9367  -0.3620
 4B7  H22  H  HCH2  0   0.236  -10.2570  -3.2746   0.0631
 4B7  H21  H  HCH2  0   0.198  -10.3683  -2.2143   1.4606
 4B7  H23  H  HCH2  0   0.208  -12.4866  -2.3979   0.3910
 4B7  H24  H  HCH2  0   0.197  -11.9372  -0.7361   0.2702
 4B7  H25  H  HOH1  0   0.453  -12.7089  -1.5528  -1.7593

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
 4B7  C12  C13  aromatic  1.382  0.020  1.382
 4B7  C12  C5   aromatic  1.387  0.020  1.387
 4B7  C13  C2   aromatic  1.398  0.020  1.398
 4B7  O2   C6   single    1.363  0.020  1.363
 4B7  O2   C5   single    1.372  0.020  1.372
 4B7  C7   C6   aromatic  1.393  0.020  1.393
 4B7  C7   C8   aromatic  1.385  0.020  1.385
 4B7  C6   C11  aromatic  1.390  0.020  1.390
 4B7  C5   C4   aromatic  1.383  0.020  1.383
 4B7  C8   C9   aromatic  1.390  0.020  1.390
 4B7  C11  C10  aromatic  1.390  0.020  1.390
 4B7  C9   C10  aromatic  1.386  0.020  1.386
 4B7  C2   N1   single    1.399  0.020  1.399
 4B7  C2   C3   aromatic  1.395  0.020  1.395
 4B7  N1   C1   single    1.358  0.020  1.358
 4B7  C4   C3   aromatic  1.388  0.020  1.388
 4B7  C15  C14  aromatic  1.363  0.020  1.363
 4B7  C15  N2   aromatic  1.353  0.020  1.353
 4B7  C1   C14  single    1.470  0.020  1.470
 4B7  C1   O1   double    1.220  0.020  1.220
 4B7  C14  S    aromatic  1.735  0.020  1.735
 4B7  N2   C16  aromatic  1.298  0.020  1.298
 4B7  C16  S    aromatic  1.742  0.020  1.742
 4B7  C16  N3   single    1.359  0.020  1.359
 4B7  N3   C17  single    1.385  0.020  1.385
 4B7  C17  C27  aromatic  1.386  0.020  1.386
 4B7  C17  N4   aromatic  1.325  0.020  1.325
 4B7  C27  C20  aromatic  1.403  0.020  1.403
 4B7  N4   C18  aromatic  1.329  0.020  1.329
 4B7  C18  N5   aromatic  1.318  0.020  1.318
 4B7  C18  C19  single    1.497  0.020  1.497
 4B7  C20  N5   aromatic  1.344  0.020  1.344
 4B7  C20  N6   single    1.352  0.020  1.352
 4B7  C21  N6   single    1.449  0.020  1.449
 4B7  C21  C22  single    1.519  0.020  1.519
 4B7  N6   C26  single    1.452  0.020  1.452
 4B7  C26  C25  single    1.516  0.020  1.516
 4B7  C22  N7   single    1.448  0.020  1.448
 4B7  C25  N7   single    1.448  0.020  1.448
 4B7  N7   C23  single    1.450  0.020  1.450
 4B7  C23  C24  single    1.515  0.020  1.515
 4B7  O3   C24  single    1.409  0.020  1.409
 4B7  N1   H2   single    0.860  0.020  1.020
 4B7  C13  H11  single    0.930  0.020  1.080
 4B7  C12  H10  single    0.930  0.020  1.080
 4B7  C11  H9   single    0.930  0.020  1.080
 4B7  C10  H8   single    0.930  0.020  1.080
 4B7  C9   H7   single    0.930  0.020  1.080
 4B7  C8   H6   single    0.930  0.020  1.080
 4B7  C7   H5   single    0.930  0.020  1.080
 4B7  C4   H4   single    0.930  0.020  1.080
 4B7  C3   H3   single    0.930  0.020  1.080
 4B7  C15  H12  single    0.930  0.020  1.080
 4B7  N3   H13  single    0.860  0.020  1.020
 4B7  C27  H30  single    0.930  0.020  1.080
 4B7  C19  H14  single    0.970  0.020  1.090
 4B7  C19  H15  single    0.970  0.020  1.090
 4B7  C19  H16  single    0.970  0.020  1.090
 4B7  C26  H28  single    0.970  0.020  1.090
 4B7  C26  H29  single    0.970  0.020  1.090
 4B7  C25  H27  single    0.970  0.020  1.090
 4B7  C25  H26  single    0.970  0.020  1.090
 4B7  C22  H19  single    0.970  0.020  1.090
 4B7  C22  H20  single    0.970  0.020  1.090
 4B7  C21  H17  single    0.970  0.020  1.090
 4B7  C21  H18  single    0.970  0.020  1.090
 4B7  C23  H22  single    0.970  0.020  1.090
 4B7  C23  H21  single    0.970  0.020  1.090
 4B7  C24  H23  single    0.970  0.020  1.090
 4B7  C24  H24  single    0.970  0.020  1.090
 4B7  O3   H25  single    0.850  0.020  0.980

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
 4B7  C14  C1   N1   115.86  3.000
 4B7  C14  C1   O1   120.07  3.000
 4B7  N1   C1   O1   124.07  3.000
 4B7  H2   N1   C2   113.63  3.000
 4B7  H2   N1   C1   117.51  3.000
 4B7  C2   N1   C1   128.83  3.000
 4B7  C3   C2   C13  118.87  3.000
 4B7  C3   C2   N1   124.72  3.000
 4B7  C13  C2   N1   116.40  3.000
 4B7  H11  C13  C12  119.11  3.000
 4B7  H11  C13  C2   119.83  3.000
 4B7  C12  C13  C2   121.06  3.000
 4B7  H10  C12  C5   120.55  3.000
 4B7  H10  C12  C13  119.88  3.000
 4B7  C5   C12  C13  119.57  3.000
 4B7  C4   C5   O2   119.66  3.000
 4B7  C4   C5   C12  120.01  3.000
 4B7  O2   C5   C12  120.29  3.000
 4B7  C6   O2   C5   119.38  3.000
 4B7  C7   C6   C11  120.31  3.000
 4B7  C11  C6   O2   123.73  3.000
 4B7  C7   C6   O2   115.96  3.000
 4B7  H9   C11  C10  119.50  3.000
 4B7  H9   C11  C6   121.28  3.000
 4B7  C10  C11  C6   119.22  3.000
 4B7  H8   C10  C9   120.07  3.000
 4B7  H8   C10  C11  118.93  3.000
 4B7  C9   C10  C11  121.00  3.000
 4B7  H7   C9   C8   120.41  3.000
 4B7  H7   C9   C10  120.43  3.000
 4B7  C8   C9   C10  119.17  3.000
 4B7  H6   C8   C7   119.27  3.000
 4B7  H6   C8   C9   120.12  3.000
 4B7  C7   C8   C9   120.61  3.000
 4B7  H5   C7   C8   120.65  3.000
 4B7  H5   C7   C6   119.65  3.000
 4B7  C8   C7   C6   119.70  3.000
 4B7  H4   C4   C3   119.37  3.000
 4B7  H4   C4   C5   119.99  3.000
 4B7  C3   C4   C5   120.63  3.000
 4B7  H3   C3   C4   118.96  3.000
 4B7  H3   C3   C2   121.18  3.000
 4B7  C4   C3   C2   119.86  3.000
 4B7  S    C14  C15  108.59  3.000
 4B7  S    C14  C1   127.00  3.000
 4B7  C15  C14  C1   124.41  3.000
 4B7  H12  C15  N2   119.30  3.000
 4B7  H12  C15  C14  123.62  3.000
 4B7  N2   C15  C14  117.07  3.000
 4B7  C16  N2   C15  110.82  3.000
 4B7  N3   C16  S    118.25  3.000
 4B7  N3   C16  N2   127.12  3.000
 4B7  S    C16  N2   114.62  3.000
 4B7  C16  S    C14   88.88  3.000
 4B7  H13  N3   C17  115.27  3.000
 4B7  H13  N3   C16  116.51  3.000
 4B7  C17  N3   C16  128.17  3.000
 4B7  N4   C17  C27  123.58  3.000
 4B7  N4   C17  N3   118.72  3.000
 4B7  C27  C17  N3   117.68  3.000
 4B7  H30  C27  C20  123.32  3.000
 4B7  H30  C27  C17  120.26  3.000
 4B7  C20  C27  C17  116.43  3.000
 4B7  N6   C20  N5   116.98  3.000
 4B7  N6   C20  C27  123.34  3.000
 4B7  N5   C20  C27  119.68  3.000
 4B7  C18  N5   C20  118.36  3.000
 4B7  N4   C18  C19  116.23  3.000
 4B7  C19  C18  N5   117.38  3.000
 4B7  N4   C18  N5   126.39  3.000
 4B7  H16  C19  H15  109.41  3.000
 4B7  H16  C19  H14  108.24  3.000
 4B7  H15  C19  H14  107.06  3.000
 4B7  H16  C19  C18  111.31  3.000
 4B7  H15  C19  C18  110.83  3.000
 4B7  H14  C19  C18  109.86  3.000
 4B7  C18  N4   C17  115.56  3.000
 4B7  C21  N6   C26  113.45  3.000
 4B7  C26  N6   C20  121.60  3.000
 4B7  C21  N6   C20  123.18  3.000
 4B7  H29  C26  H28  107.78  3.000
 4B7  H29  C26  C25  109.34  3.000
 4B7  H28  C26  C25  109.87  3.000
 4B7  H29  C26  N6   109.44  3.000
 4B7  H28  C26  N6   109.37  3.000
 4B7  C25  C26  N6   110.98  3.000
 4B7  H26  C25  H27  107.22  3.000
 4B7  H26  C25  N7   110.18  3.000
 4B7  H27  C25  N7   111.68  3.000
 4B7  H26  C25  C26  107.45  3.000
 4B7  H27  C25  C26  109.33  3.000
 4B7  N7   C25  C26  110.83  3.000
 4B7  C23  N7   C22  111.15  3.000
 4B7  C23  N7   C25  113.13  3.000
 4B7  C22  N7   C25  109.46  3.000
 4B7  H20  C22  H19  107.03  3.000
 4B7  H20  C22  C21  108.30  3.000
 4B7  H19  C22  C21  108.84  3.000
 4B7  H20  C22  N7   109.25  3.000
 4B7  H19  C22  N7   111.88  3.000
 4B7  C21  C22  N7   111.39  3.000
 4B7  H18  C21  H17  107.73  3.000
 4B7  H18  C21  C22  107.86  3.000
 4B7  H17  C21  C22  109.83  3.000
 4B7  H18  C21  N6   110.75  3.000
 4B7  H17  C21  N6   110.16  3.000
 4B7  C22  C21  N6   110.45  3.000
 4B7  H21  C23  H22  106.26  3.000
 4B7  H21  C23  C24  107.56  3.000
 4B7  H22  C23  C24  108.62  3.000
 4B7  H21  C23  N7   112.02  3.000
 4B7  H22  C23  N7   107.78  3.000
 4B7  C24  C23  N7   114.27  3.000
 4B7  H24  C24  H23  106.13  3.000
 4B7  H24  C24  O3   111.51  3.000
 4B7  H23  C24  O3   111.90  3.000
 4B7  H24  C24  C23  110.57  3.000
 4B7  H23  C24  C23  107.14  3.000
 4B7  O3   C24  C23  109.48  3.000
 4B7  H25  O3   C24  108.00  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
 4B7  CONST_01  C5   C12  C13  C2      0.00   0.0  0
 4B7  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 4B7  CONST_03  C4   C5   C12  C13     0.00   0.0  0
 4B7  CONST_04  C4   C3   C2   C13     0.00   0.0  0
 4B7  CONST_05  C3   C2   C13  C12     0.00   0.0  0
 4B7  CONST_06  C3   C4   C5   C12     0.00   0.0  0
 4B7  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 4B7  CONST_08  C9   C10  C11  C6      0.00   0.0  0
 4B7  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 4B7  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 4B7  CONST_11  C7   C6   C11  C10     0.00   0.0  0
 4B7  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 4B7  CONST_13  C16  N2   C15  C14     0.00   0.0  0
 4B7  CONST_14  N2   C16  S    C14     0.00   0.0  0
 4B7  CONST_15  C16  S    C14  C15     0.00   0.0  0
 4B7  CONST_16  S    C16  N2   C15     0.00   0.0  0
 4B7  CONST_17  S    C14  C15  N2      0.00   0.0  0
 4B7  CONST_18  N5   C20  C27  C17     0.00   0.0  0
 4B7  CONST_19  N5   C18  N4   C17     0.00   0.0  0
 4B7  CONST_20  C18  N4   C17  C27     0.00   0.0  0
 4B7  CONST_21  C18  N5   C20  C27     0.00   0.0  0
 4B7  CONST_22  N4   C17  C27  C20     0.00   0.0  0
 4B7  CONST_23  N4   C18  N5   C20     0.00   0.0  0
 4B7  CONST_24  N6   C20  C27  C17   180.00   0.0  0
 4B7  CONST_25  N6   C20  N5   C18   180.00   0.0  0
 4B7  CONST_26  N2   C15  C14  C1    180.00   0.0  0
 4B7  CONST_27  C16  S    C14  C1    180.00   0.0  0
 4B7  CONST_28  C12  C13  C2   N1    180.00   0.0  0
 4B7  CONST_29  C4   C3   C2   N1    180.00   0.0  0
 4B7  CONST_30  O2   C5   C12  C13   180.00   0.0  0
 4B7  CONST_31  C8   C7   C6   O2    180.00   0.0  0
 4B7  CONST_32  C10  C11  C6   O2    180.00   0.0  0
 4B7  CONST_33  C3   C4   C5   O2    180.00   0.0  0
 4B7  CONST_34  N3   C16  S    C14   180.00   0.0  0
 4B7  CONST_35  N3   C16  N2   C15   180.00   0.0  0
 4B7  CONST_36  C20  C27  C17  N3    180.00   0.0  0
 4B7  CONST_37  C18  N4   C17  N3    180.00   0.0  0
 4B7  CONST_38  C19  C18  N4   C17   180.00   0.0  0
 4B7  CONST_39  C19  C18  N5   C20   180.00   0.0  0
 4B7  CONST_40  H10  C12  C13  C2    180.00   0.0  0
 4B7  CONST_41  H4   C4   C3   C2    180.00   0.0  0
 4B7  CONST_42  H3   C3   C2   C13   180.00   0.0  0
 4B7  CONST_43  H11  C13  C12  C5    180.00   0.0  0
 4B7  CONST_44  H6   C8   C7   C6    180.00   0.0  0
 4B7  CONST_45  H8   C10  C11  C6    180.00   0.0  0
 4B7  CONST_46  H5   C7   C6   C11   180.00   0.0  0
 4B7  CONST_47  H7   C9   C10  C11   180.00   0.0  0
 4B7  CONST_48  H9   C11  C10  C9    180.00   0.0  0
 4B7  CONST_49  H12  C15  N2   C16   180.00   0.0  0
 4B7  CONST_50  H30  C27  C20  N5    180.00   0.0  0
 4B7  CONST_51  C14  C1   N1   C2    180.00   0.0  0
 4B7  CONST_52  C13  C2   N1   C1    180.00   0.0  0
 4B7  CONST_53  C3   C2   N1   C1      0.00   0.0  0
 4B7  CONST_54  H2   N1   C2   C13     0.00   0.0  0
 4B7  CONST_55  C2   N1   C1   O1      0.00   0.0  0
 4B7  Var_01    C21  N6   C20  C27    -3.76  30.0  2
 4B7  Var_02    C22  C21  N6   C20   143.10  30.0  1
 4B7  Var_03    C25  C26  N6   C20  -142.45  30.0  1
 4B7  Var_04    N7   C22  C21  N6     55.41  30.0  1
 4B7  Var_05    N7   C25  C26  N6    -55.49  30.0  1
 4B7  Var_06    C22  N7   C25  C26    59.31  30.0  1
 4B7  Var_07    C21  C22  N7   C25   -59.54  30.0  1
 4B7  Var_08    C7   C6   O2   C5    174.23  30.0  2
 4B7  Var_09    C4   C5   O2   C6    100.59  30.0  2
 4B7  Var_10    C17  N3   C16  N2     19.96  30.0  2
 4B7  Var_11    C27  C17  N3   C16  -172.85  30.0  2
 4B7  Var_12    C15  C14  C1   O1     -7.73  30.0  2
 4B7  Var_13    C24  C23  N7   C25    67.68  30.0  3
 4B7  Var_14    H14  C19  C18  N5    106.24  30.0  2
 4B7  Var_15    O3   C24  C23  N7     58.08  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
 4B7  plan-1  C1   0.020
 4B7  plan-1  C14  0.020
 4B7  plan-1  C15  0.020
 4B7  plan-1  N2   0.020
 4B7  plan-1  C16  0.020
 4B7  plan-1  S    0.020
 4B7  plan-1  N3   0.020
 4B7  plan-1  H12  0.020
 4B7  plan-2  N1   0.020
 4B7  plan-2  C2   0.020
 4B7  plan-2  C13  0.020
 4B7  plan-2  C12  0.020
 4B7  plan-2  C5   0.020
 4B7  plan-2  O2   0.020
 4B7  plan-2  C4   0.020
 4B7  plan-2  C3   0.020
 4B7  plan-2  H11  0.020
 4B7  plan-2  H10  0.020
 4B7  plan-2  H4   0.020
 4B7  plan-2  H3   0.020
 4B7  plan-3  O2   0.020
 4B7  plan-3  C6   0.020
 4B7  plan-3  C11  0.020
 4B7  plan-3  C10  0.020
 4B7  plan-3  C9   0.020
 4B7  plan-3  C8   0.020
 4B7  plan-3  C7   0.020
 4B7  plan-3  H9   0.020
 4B7  plan-3  H8   0.020
 4B7  plan-3  H7   0.020
 4B7  plan-3  H6   0.020
 4B7  plan-3  H5   0.020
 4B7  plan-4  N3   0.020
 4B7  plan-4  C17  0.020
 4B7  plan-4  C27  0.020
 4B7  plan-4  C20  0.020
 4B7  plan-4  N5   0.020
 4B7  plan-4  C18  0.020
 4B7  plan-4  C19  0.020
 4B7  plan-4  N4   0.020
 4B7  plan-4  N6   0.020
 4B7  plan-4  H30  0.020
 4B7  plan-5  O1   0.020
 4B7  plan-5  C1   0.020
 4B7  plan-5  N1   0.020
 4B7  plan-5  C2   0.020
 4B7  plan-5  C14  0.020
 4B7  plan-5  H2   0.020

