# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:19:58 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
#
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
 1M3  1M3  N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide  ligand  71  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1M3
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
 1M3  O2   O  OS    0  -0.664  -7.6395  -0.0131  -1.5152
 1M3  S1   S  S     0   1.379  -6.8403  -0.2143  -0.3158
 1M3  O1   O  OS    0  -0.650  -7.1173   0.5717   0.8765
 1M3  N7   N  NC1   0  -0.762  -6.9832  -1.7927   0.0534
 1M3  C23  C  CT    0   0.098  -6.5119  -2.4642   1.2892
 1M3  C26  C  CH3   0  -0.665  -5.1511  -1.9576   1.7636
 1M3  C25  C  CH3   0  -0.621  -7.5579  -2.2953   2.3888
 1M3  C24  C  CH3   0  -0.675  -6.3916  -3.9409   0.9191
 1M3  C21  C  CR6   0  -0.156  -5.1483   0.0812  -0.7810
 1M3  C20  C  CR16  0  -0.269  -4.6226  -0.6331  -1.8498
 1M3  C19  C  CR16  0  -0.240  -3.3042  -0.4013  -2.1994
 1M3  C18  C  CR16  0  -0.289  -2.5233   0.5194  -1.5137
 1M3  C22  C  CR16  0  -0.356  -4.3960   1.0041  -0.0828
 1M3  C17  C  CR6   0   0.398  -3.0643   1.2333  -0.4435
 1M3  N1   N  NH1   0  -0.788  -2.3808   2.2061   0.2794
 1M3  C1   C  CR6   0   0.530  -1.0421   2.3689   0.4744
 1M3  N3   N  N     0  -0.528  -0.2010   1.5020  -0.0540
 1M3  C4   C  CR6   0   0.608   1.1050   1.6836   0.1702
 1M3  N2   N  N     0  -0.491   1.6370   2.6683   0.8756
 1M3  C3   C  CR16  0  -0.040   0.7664   3.5338   1.4007
 1M3  C2   C  CR6   0  -0.096  -0.5968   3.4642   1.2552
 1M3  C5   C  CH3   0  -0.764  -1.5281   4.4613   1.8671
 1M3  N4   N  NH1   0  -0.772   1.8961   0.7384  -0.4066
 1M3  C6   C  CR6   0   0.337   3.2737   0.5315  -0.3616
 1M3  C11  C  CR16  0  -0.305   4.1913   1.3283   0.3287
 1M3  C10  C  CR16  0  -0.311   5.5415   1.0231   0.3049
 1M3  C9   C  CR6   0   0.339   6.0487  -0.0823  -0.3854
 1M3  C8   C  CR16  0  -0.340   5.1229  -0.8729  -1.0716
 1M3  C7   C  CR16  0  -0.348   3.7719  -0.5656  -1.0645
 1M3  N5   N  NT    0  -0.512   7.4262  -0.3367  -0.3925
 1M3  C15  C  CH2   0  -0.311   8.0684  -0.4344   0.9149
 1M3  C14  C  CH2   0  -0.323   9.5830  -0.3682   0.7624
 1M3  N6   N  NT    0  -0.402  10.1214  -1.3610  -0.1489
 1M3  C16  C  CH3   0  -0.527  10.1685  -2.6977   0.4079
 1M3  C13  C  CH2   0  -0.319   9.4280  -1.2732  -1.4195
 1M3  C12  C  CH2   0  -0.317   7.9079  -1.3517  -1.3106
 1M3  H1   H  HNC1  0   0.422  -7.0569  -2.3803  -0.7675
 1M3  H2   H  HCH3  0   0.239  -5.1817  -0.9161   2.0824
 1M3  H3   H  HCH3  0   0.245  -4.8356  -2.5460   2.6256
 1M3  H4   H  HCH3  0   0.240  -4.3892  -2.0637   0.9910
 1M3  H5   H  HCH3  0   0.231  -8.5230  -2.6867   2.0655
 1M3  H6   H  HCH3  0   0.224  -7.2525  -2.8410   3.2828
 1M3  H7   H  HCH3  0   0.238  -7.6863  -1.2500   2.6642
 1M3  H8   H  HCH3  0   0.241  -5.6503  -4.0939   0.1324
 1M3  H9   H  HCH3  0   0.248  -6.0772  -4.5163   1.7896
 1M3  H10  H  HCH3  0   0.244  -7.3463  -4.3457   0.5782
 1M3  H11  H  HCR6  0   0.278  -5.2142  -1.3550  -2.3971
 1M3  H12  H  HCR6  0   0.272  -2.8685  -0.9422  -3.0288
 1M3  H13  H  HCR6  0   0.288  -1.5011   0.6768  -1.8150
 1M3  H14  H  HCR6  0   0.291  -4.8251   1.5426   0.7531
 1M3  H15  H  HNH1  0   0.430  -2.9732   2.8169   0.8199
 1M3  H16  H  HCR6  0   0.259   1.1977   4.3458   1.9786
 1M3  H17  H  HCH3  0   0.251  -2.2155   4.0001   2.5809
 1M3  H18  H  HCH3  0   0.265  -0.9679   5.2235   2.4066
 1M3  H19  H  HCH3  0   0.252  -2.1337   4.9743   1.1166
 1M3  H20  H  HNH1  0   0.404   1.3741   0.0427  -0.9170
 1M3  H21  H  HCR6  0   0.280   3.8561   2.1964   0.8725
 1M3  H22  H  HCR6  0   0.256   6.2176   1.6841   0.8327
 1M3  H23  H  HCR6  0   0.265   5.4386  -1.7516  -1.6176
 1M3  H24  H  HCR6  0   0.262   3.0898  -1.2073  -1.6110
 1M3  H25  H  HCH2  0   0.252   7.7468   0.3889   1.5511
 1M3  H26  H  HCH2  0   0.213   7.7715  -1.3641   1.4243
 1M3  H27  H  HCH2  0   0.232   9.8488   0.6257   0.3878
 1M3  H28  H  HCH2  0   0.239  10.0513  -0.4814   1.7426
 1M3  H30  H  HCH3  0   0.200   9.1987  -3.1292   0.6902
 1M3  H31  H  HCH3  0   0.232  10.6298  -3.3753  -0.3123
 1M3  H32  H  HCH3  0   0.232  10.7942  -2.6951   1.3022
 1M3  H33  H  HCH2  0   0.231   9.6903  -0.3177  -1.8861
 1M3  H34  H  HCH2  0   0.239   9.7834  -2.0640  -2.0839
 1M3  H35  H  HCH2  0   0.209   7.5953  -2.3638  -1.0088
 1M3  H36  H  HCH2  0   0.248   7.4853  -1.1718  -2.3012

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
 1M3  C26  C23  single    1.528  0.020  1.528
 1M3  O2   S1   double    1.455  0.020  1.455
 1M3  C24  C23  single    1.527  0.020  1.527
 1M3  N7   C23  single    1.483  0.020  1.483
 1M3  N7   S1   single    1.627  0.020  1.627
 1M3  C23  C25  single    1.527  0.020  1.527
 1M3  S1   O1   double    1.455  0.020  1.455
 1M3  S1   C21  single    1.779  0.020  1.779
 1M3  C5   C2   single    1.495  0.020  1.495
 1M3  C22  C21  aromatic  1.380  0.020  1.380
 1M3  C22  C17  aromatic  1.399  0.020  1.399
 1M3  C21  C20  aromatic  1.389  0.020  1.389
 1M3  N1   C17  single    1.391  0.020  1.391
 1M3  N1   C1   single    1.363  0.020  1.363
 1M3  C2   C1   aromatic  1.417  0.020  1.417
 1M3  C2   C3   aromatic  1.373  0.020  1.373
 1M3  C17  C18  aromatic  1.396  0.020  1.396
 1M3  C1   N3   aromatic  1.318  0.020  1.318
 1M3  C20  C19  aromatic  1.384  0.020  1.384
 1M3  C3   N2   aromatic  1.335  0.020  1.335
 1M3  C18  C19  aromatic  1.388  0.020  1.388
 1M3  N3   C4   aromatic  1.337  0.020  1.337
 1M3  N2   C4   aromatic  1.323  0.020  1.323
 1M3  C4   N4   single    1.361  0.020  1.361
 1M3  N4   C6   single    1.394  0.020  1.394
 1M3  C11  C6   aromatic  1.398  0.020  1.398
 1M3  C11  C10  aromatic  1.385  0.020  1.385
 1M3  C6   C7   aromatic  1.395  0.020  1.395
 1M3  C10  C9   aromatic  1.398  0.020  1.398
 1M3  C7   C8   aromatic  1.385  0.020  1.385
 1M3  C9   C8   aromatic  1.398  0.020  1.398
 1M3  C9   N5   single    1.401  0.020  1.401
 1M3  C15  N5   single    1.460  0.020  1.460
 1M3  C15  C14  single    1.524  0.020  1.524
 1M3  N5   C12  single    1.451  0.020  1.451
 1M3  C14  N6   single    1.451  0.020  1.451
 1M3  C12  C13  single    1.526  0.020  1.526
 1M3  N6   C13  single    1.450  0.020  1.450
 1M3  N6   C16  single    1.449  0.020  1.449
 1M3  N7   H1   single    0.890  0.020  1.040
 1M3  C26  H2   single    0.970  0.020  1.090
 1M3  C26  H3   single    0.970  0.020  1.090
 1M3  C26  H4   single    0.970  0.020  1.090
 1M3  C25  H5   single    0.970  0.020  1.090
 1M3  C25  H6   single    0.970  0.020  1.090
 1M3  C25  H7   single    0.970  0.020  1.090
 1M3  C24  H8   single    0.970  0.020  1.090
 1M3  C24  H9   single    0.970  0.020  1.090
 1M3  C24  H10  single    0.970  0.020  1.090
 1M3  C20  H11  single    0.930  0.020  1.080
 1M3  C19  H12  single    0.930  0.020  1.080
 1M3  C18  H13  single    0.930  0.020  1.080
 1M3  C22  H14  single    0.930  0.020  1.080
 1M3  N1   H15  single    0.860  0.020  1.020
 1M3  C3   H16  single    0.930  0.020  1.080
 1M3  C5   H17  single    0.970  0.020  1.090
 1M3  C5   H18  single    0.970  0.020  1.090
 1M3  C5   H19  single    0.970  0.020  1.090
 1M3  N4   H20  single    0.860  0.020  1.020
 1M3  C11  H21  single    0.930  0.020  1.080
 1M3  C10  H22  single    0.930  0.020  1.080
 1M3  C8   H23  single    0.930  0.020  1.080
 1M3  C7   H24  single    0.930  0.020  1.080
 1M3  C15  H25  single    0.970  0.020  1.090
 1M3  C15  H26  single    0.970  0.020  1.090
 1M3  C14  H27  single    0.970  0.020  1.090
 1M3  C14  H28  single    0.970  0.020  1.090
 1M3  C16  H30  single    0.970  0.020  1.090
 1M3  C16  H31  single    0.970  0.020  1.090
 1M3  C16  H32  single    0.970  0.020  1.090
 1M3  C13  H33  single    0.970  0.020  1.090
 1M3  C13  H34  single    0.970  0.020  1.090
 1M3  C12  H35  single    0.970  0.020  1.090
 1M3  C12  H36  single    0.970  0.020  1.090

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
 1M3  C21  S1   N7   107.69  3.000
 1M3  C21  S1   O1   107.79  3.000
 1M3  N7   S1   O1   108.75  3.000
 1M3  C21  S1   O2   106.49  3.000
 1M3  O1   S1   O2   119.75  3.000
 1M3  N7   S1   O2   105.84  3.000
 1M3  H1   N7   C23  115.85  3.000
 1M3  H1   N7   S1   112.67  3.000
 1M3  C23  N7   S1   126.89  3.000
 1M3  C24  C23  C25  109.60  3.000
 1M3  C25  C23  C26  110.48  3.000
 1M3  C24  C23  C26  109.02  3.000
 1M3  C25  C23  N7   109.40  3.000
 1M3  C24  C23  N7   105.12  3.000
 1M3  C26  C23  N7   113.05  3.000
 1M3  H4   C26  H3   107.79  3.000
 1M3  H4   C26  H2   108.66  3.000
 1M3  H3   C26  H2   107.02  3.000
 1M3  H4   C26  C23  111.73  3.000
 1M3  H3   C26  C23  108.93  3.000
 1M3  H2   C26  C23  112.51  3.000
 1M3  H7   C25  H6   107.81  3.000
 1M3  H7   C25  H5   108.37  3.000
 1M3  H6   C25  H5   108.13  3.000
 1M3  H7   C25  C23  111.67  3.000
 1M3  H6   C25  C23  110.06  3.000
 1M3  H5   C25  C23  110.67  3.000
 1M3  H10  C24  H9   107.82  3.000
 1M3  H10  C24  H8   108.47  3.000
 1M3  H9   C24  H8   107.80  3.000
 1M3  H10  C24  C23  111.43  3.000
 1M3  H9   C24  C23  109.86  3.000
 1M3  H8   C24  C23  111.32  3.000
 1M3  C22  C21  C20  121.79  3.000
 1M3  C20  C21  S1   118.40  3.000
 1M3  C22  C21  S1   119.81  3.000
 1M3  H11  C20  C19  120.33  3.000
 1M3  H11  C20  C21  121.70  3.000
 1M3  C19  C20  C21  117.97  3.000
 1M3  H12  C19  C18  118.93  3.000
 1M3  H12  C19  C20  119.59  3.000
 1M3  C18  C19  C20  121.48  3.000
 1M3  H13  C18  C17  120.51  3.000
 1M3  H13  C18  C19  119.50  3.000
 1M3  C17  C18  C19  119.99  3.000
 1M3  H14  C22  C17  119.66  3.000
 1M3  H14  C22  C21  120.46  3.000
 1M3  C17  C22  C21  119.87  3.000
 1M3  N1   C17  C22  116.64  3.000
 1M3  N1   C17  C18  124.44  3.000
 1M3  C22  C17  C18  118.89  3.000
 1M3  H15  N1   C1   115.36  3.000
 1M3  H15  N1   C17  114.42  3.000
 1M3  C1   N1   C17  129.83  3.000
 1M3  C2   C1   N3   121.91  3.000
 1M3  N3   C1   N1   119.40  3.000
 1M3  C2   C1   N1   118.68  3.000
 1M3  C4   N3   C1   117.81  3.000
 1M3  N4   C4   N2   120.61  3.000
 1M3  N4   C4   N3   113.72  3.000
 1M3  N2   C4   N3   125.67  3.000
 1M3  C3   N2   C4   115.46  3.000
 1M3  H16  C3   C2   119.26  3.000
 1M3  H16  C3   N2   115.79  3.000
 1M3  C2   C3   N2   124.96  3.000
 1M3  C5   C2   C3   122.77  3.000
 1M3  C3   C2   C1   114.19  3.000
 1M3  C5   C2   C1   123.04  3.000
 1M3  H19  C5   H18  107.26  3.000
 1M3  H19  C5   H17  107.35  3.000
 1M3  H18  C5   H17  107.18  3.000
 1M3  H19  C5   C2   112.16  3.000
 1M3  H18  C5   C2   110.43  3.000
 1M3  H17  C5   C2   112.18  3.000
 1M3  H20  N4   C6   115.19  3.000
 1M3  H20  N4   C4   113.13  3.000
 1M3  C6   N4   C4   131.60  3.000
 1M3  C7   C6   C11  117.56  3.000
 1M3  C7   C6   N4   116.97  3.000
 1M3  C11  C6   N4   125.47  3.000
 1M3  H21  C11  C10  119.31  3.000
 1M3  H21  C11  C6   120.28  3.000
 1M3  C10  C11  C6   120.41  3.000
 1M3  H22  C10  C9   119.78  3.000
 1M3  H22  C10  C11  117.77  3.000
 1M3  C9   C10  C11  122.44  3.000
 1M3  N5   C9   C8   123.11  3.000
 1M3  N5   C9   C10  120.18  3.000
 1M3  C8   C9   C10  116.70  3.000
 1M3  H23  C8   C7   117.86  3.000
 1M3  H23  C8   C9   120.94  3.000
 1M3  C7   C8   C9   121.20  3.000
 1M3  H24  C7   C8   118.66  3.000
 1M3  H24  C7   C6   119.65  3.000
 1M3  C8   C7   C6   121.69  3.000
 1M3  C12  N5   C15  111.95  3.000
 1M3  C12  N5   C9   117.18  3.000
 1M3  C15  N5   C9   116.12  3.000
 1M3  H26  C15  H25  106.77  3.000
 1M3  H26  C15  C14  110.55  3.000
 1M3  H25  C15  C14  108.61  3.000
 1M3  H26  C15  N5   110.63  3.000
 1M3  H25  C15  N5   110.04  3.000
 1M3  C14  C15  N5   110.16  3.000
 1M3  H28  C14  H27  107.28  3.000
 1M3  H28  C14  N6   109.49  3.000
 1M3  H27  C14  N6   108.43  3.000
 1M3  H28  C14  C15  109.39  3.000
 1M3  H27  C14  C15  108.36  3.000
 1M3  N6   C14  C15  113.70  3.000
 1M3  C13  N6   C16  114.09  3.000
 1M3  C16  N6   C14  113.70  3.000
 1M3  C13  N6   C14  109.35  3.000
 1M3  H32  C16  H31  107.46  3.000
 1M3  H32  C16  H30  107.25  3.000
 1M3  H31  C16  H30  107.40  3.000
 1M3  H32  C16  N6   109.35  3.000
 1M3  H31  C16  N6   109.45  3.000
 1M3  H30  C16  N6   115.63  3.000
 1M3  H34  C13  H33  107.13  3.000
 1M3  H34  C13  C12  109.29  3.000
 1M3  H33  C13  C12  108.29  3.000
 1M3  H34  C13  N6   109.49  3.000
 1M3  H33  C13  N6   108.16  3.000
 1M3  C12  C13  N6   114.24  3.000
 1M3  H36  C12  H35  106.86  3.000
 1M3  H36  C12  C13  108.19  3.000
 1M3  H35  C12  C13  110.46  3.000
 1M3  H36  C12  N5   109.29  3.000
 1M3  H35  C12  N5   112.04  3.000
 1M3  C13  C12  N5   109.87  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
 1M3  CONST_01  C18  C17  C22  C21     0.00   0.0  0
 1M3  CONST_02  C18  C19  C20  C21     0.00   0.0  0
 1M3  CONST_03  C17  C22  C21  C20     0.00   0.0  0
 1M3  CONST_04  C17  C18  C19  C20     0.00   0.0  0
 1M3  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 1M3  CONST_06  C22  C17  C18  C19     0.00   0.0  0
 1M3  CONST_07  N2   C3   C2   C1      0.00   0.0  0
 1M3  CONST_08  N2   C4   N3   C1      0.00   0.0  0
 1M3  CONST_09  C3   C2   C1   N3      0.00   0.0  0
 1M3  CONST_10  C3   N2   C4   N3      0.00   0.0  0
 1M3  CONST_11  C2   C1   N3   C4      0.00   0.0  0
 1M3  CONST_12  C2   C3   N2   C4      0.00   0.0  0
 1M3  CONST_13  C9   C10  C11  C6      0.00   0.0  0
 1M3  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 1M3  CONST_15  C8   C7   C6   C11     0.00   0.0  0
 1M3  CONST_16  C8   C9   C10  C11     0.00   0.0  0
 1M3  CONST_17  C7   C6   C11  C10     0.00   0.0  0
 1M3  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 1M3  CONST_19  N5   C9   C10  C11   180.00   0.0  0
 1M3  CONST_20  N5   C9   C8   C7    180.00   0.0  0
 1M3  CONST_21  C17  C22  C21  S1    180.00   0.0  0
 1M3  CONST_22  C19  C20  C21  S1    180.00   0.0  0
 1M3  CONST_23  N1   C17  C22  C21   180.00   0.0  0
 1M3  CONST_24  N1   C17  C18  C19   180.00   0.0  0
 1M3  CONST_25  C3   C2   C1   N1    180.00   0.0  0
 1M3  CONST_26  C4   N3   C1   N1    180.00   0.0  0
 1M3  CONST_27  N4   C4   N3   C1    180.00   0.0  0
 1M3  CONST_28  C5   C2   C1   N3    180.00   0.0  0
 1M3  CONST_29  C5   C2   C3   N2    180.00   0.0  0
 1M3  CONST_30  N4   C4   N2   C3    180.00   0.0  0
 1M3  CONST_31  C10  C11  C6   N4    180.00   0.0  0
 1M3  CONST_32  C8   C7   C6   N4    180.00   0.0  0
 1M3  CONST_33  H12  C19  C20  C21   180.00   0.0  0
 1M3  CONST_34  H14  C22  C21  C20   180.00   0.0  0
 1M3  CONST_35  H13  C18  C19  C20   180.00   0.0  0
 1M3  CONST_36  H11  C20  C19  C18   180.00   0.0  0
 1M3  CONST_37  H16  C3   C2   C1    180.00   0.0  0
 1M3  CONST_38  H22  C10  C11  C6    180.00   0.0  0
 1M3  CONST_39  H23  C8   C7   C6    180.00   0.0  0
 1M3  CONST_40  H24  C7   C6   C11   180.00   0.0  0
 1M3  CONST_41  H21  C11  C10  C9    180.00   0.0  0
 1M3  Var_01    C15  N5   C9   C10    54.48  30.0  2
 1M3  Var_02    C14  C15  N5   C9   -166.15  30.0  1
 1M3  Var_03    C13  C12  N5   C9    167.04  30.0  1
 1M3  Var_04    N6   C14  C15  N5    -55.09  30.0  1
 1M3  Var_05    N6   C13  C12  N5     54.92  30.0  1
 1M3  Var_06    C13  N6   C14  C15    53.15  30.0  1
 1M3  Var_07    C12  C13  N6   C14   -53.20  30.0  1
 1M3  Var_08    C1   N1   C17  C18   -25.36  30.0  1
 1M3  Var_09    C2   C1   N1   C17   179.48  30.0  2
 1M3  Var_10    C6   N4   C4   N3   -176.47  30.0  2
 1M3  Var_11    C11  C6   N4   C4     -0.86  30.0  2
 1M3  Var_12    C22  C21  S1   O2    125.46  30.0  2
 1M3  Var_13    H17  C5   C2   C1     61.54  30.0  2
 1M3  Var_14    H30  C16  N6   C14    61.49  30.0  3
 1M3  Var_15    C21  S1   N7   C23    75.44  30.0  3
 1M3  Var_16    C26  C23  N7   S1    -39.91  30.0  3
 1M3  Var_17    H2   C26  C23  N7     65.85  30.0  3
 1M3  Var_18    H8   C24  C23  N7     62.44  30.0  3
 1M3  Var_19    H5   C25  C23  N7     56.82  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
 1M3  plan-1  S1   0.020
 1M3  plan-1  C21  0.020
 1M3  plan-1  C20  0.020
 1M3  plan-1  C19  0.020
 1M3  plan-1  C18  0.020
 1M3  plan-1  C22  0.020
 1M3  plan-1  C17  0.020
 1M3  plan-1  N1   0.020
 1M3  plan-1  H11  0.020
 1M3  plan-1  H12  0.020
 1M3  plan-1  H13  0.020
 1M3  plan-1  H14  0.020
 1M3  plan-2  N1   0.020
 1M3  plan-2  C1   0.020
 1M3  plan-2  N3   0.020
 1M3  plan-2  C4   0.020
 1M3  plan-2  N2   0.020
 1M3  plan-2  C3   0.020
 1M3  plan-2  C2   0.020
 1M3  plan-2  C5   0.020
 1M3  plan-2  N4   0.020
 1M3  plan-2  H16  0.020
 1M3  plan-3  N4   0.020
 1M3  plan-3  C6   0.020
 1M3  plan-3  C11  0.020
 1M3  plan-3  C10  0.020
 1M3  plan-3  C9   0.020
 1M3  plan-3  C8   0.020
 1M3  plan-3  C7   0.020
 1M3  plan-3  N5   0.020
 1M3  plan-3  H21  0.020
 1M3  plan-3  H22  0.020
 1M3  plan-3  H23  0.020
 1M3  plan-3  H24  0.020

