# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 03:33:00 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3
#
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
 2P5  2P5  4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide  ligand  79  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2P5
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
 2P5  C16  C  CR16  0  -0.264   -0.6145  -1.2223  -2.0736
 2P5  C17  C  CR16  0  -0.279    0.1127  -0.1421  -1.6078
 2P5  C20  C  CR16  0  -0.267   -6.6217   0.0012   0.3082
 2P5  C24  C  CR16  0  -0.255   -6.9879  -2.2896  -0.2731
 2P5  C8   C  CR16  0  -0.263    4.4893  -1.1996   0.8396
 2P5  C10  C  CR16  0  -0.246    6.4673   0.1094   1.1228
 2P5  C21  C  CR16  0  -0.326   -7.9764   0.1457   0.5781
 2P5  C23  C  CR16  0  -0.299   -8.3368  -2.1331  -0.0186
 2P5  C15  C  CR16  0  -0.274   -1.9755  -1.2926  -1.8310
 2P5  C7   C  CR16  0  -0.300    3.7273  -0.0520   0.6897
 2P5  C11  C  CR16  0  -0.353    5.7177   1.2623   1.0010
 2P5  C5   C  CR15  0   0.115    1.4867   6.1464   0.0557
 2P5  C12  C  CR6   0   0.001   -0.5089   0.8829  -0.8956
 2P5  C9   C  CR6   0  -0.090    5.8638  -1.1431   1.0336
 2P5  C19  C  CR6   0  -0.057   -6.1109  -1.2157  -0.1278
 2P5  C22  C  CR6   0   0.201   -8.8653  -0.9131   0.4155
 2P5  C13  C  CR6   0   0.042   -1.8761   0.8029  -0.5924
 2P5  C3   C  CR56  0   0.138    1.9559   4.0241   0.1451
 2P5  C6   C  CR6   0   0.369    4.3388   1.2021   0.7687
 2P5  C14  C  CR6   0   0.307   -2.5961  -0.2939  -1.0892
 2P5  C2   C  CR56  0   0.286    0.6556   4.2377  -0.3088
 2P5  C4   C  CR6   0   0.563    2.4126   2.7021   0.2448
 2P5  C1   C  CR6   0   0.304    0.3287   2.0435  -0.5020
 2P5  C27  C  CH2   0  -0.338    8.1242  -1.9073  -0.6578
 2P5  C30  C  CH2   0  -0.335    8.6239  -3.7336   0.8430
 2P5  C28  C  CH2   0  -0.173    8.1318  -2.9150  -1.7982
 2P5  C29  C  CH2   0  -0.183    8.6072  -4.6761  -0.3479
 2P5  C26  C  CH3   0  -0.755   -2.5835   1.8082   0.2729
 2P5  C32  C  CH3   0  -0.630  -11.1291  -1.0955  -0.6034
 2P5  C33  C  CH3   0  -0.631  -10.7570  -1.8035   1.7750
 2P5  C34  C  CH3   0  -0.667  -10.7520   0.6042   1.1674
 2P5  C31  C  CT    0  -0.177  -10.3588  -0.7934   0.6899
 2P5  N4   N  NR15  0  -0.652    2.4653   5.2731   0.3707
 2P5  N2   N  N     0  -0.440   -0.1777   3.2505  -0.6480
 2P5  N1   N  N     0  -0.493    1.5648   1.7420  -0.0782
 2P5  N3   N  N     0  -0.455    0.3859   5.5728  -0.3582
 2P5  N7   N  NT    0  -0.461    7.7752  -2.5822   0.5830
 2P5  N6   N  NH1   0  -0.753   -3.9830  -0.3518  -0.8439
 2P5  O2   O  O     0  -0.488    6.2063  -3.2187   2.0847
 2P5  O1   O  O     0  -0.462   -4.1443  -2.5306  -0.2349
 2P5  O3   O  O2    0  -0.482    8.9814  -4.0071  -1.5331
 2P5  H1   H  HCR6  0   0.259   -0.1261  -2.0013  -2.6436
 2P5  H2   H  HCR6  0   0.253    1.1726  -0.0765  -1.8138
 2P5  H3   H  HCR6  0   0.254   -5.9735   0.8525   0.4785
 2P5  H4   H  HCR6  0   0.259   -6.6148  -3.2510  -0.6004
 2P5  H5   H  HCR6  0   0.261    3.9900  -2.1588   0.7871
 2P5  H6   H  HCR6  0   0.272    7.5325   0.1962   1.2985
 2P5  H7   H  HCR6  0   0.259   -8.3239   1.1082   0.9258
 2P5  H8   H  HCR6  0   0.254   -8.9896  -2.9856  -0.1589
 2P5  H9   H  HCR6  0   0.266   -2.5525  -2.1149  -2.2277
 2P5  H10  H  HCR6  0   0.295    2.6673  -0.1353   0.5195
 2P5  H11  H  HCR6  0   0.275    6.2087   2.2247   1.0845
 2P5  H12  H  HCR5  0   0.298    1.6375   7.2108   0.1502
 2P5  H13  H  HCH2  0   0.253    9.1091  -1.4430  -0.5528
 2P5  H14  H  HCH2  0   0.278    7.4091  -1.1219  -0.8885
 2P5  H15  H  HCH2  0   0.269    8.2888  -4.2493   1.7389
 2P5  H16  H  HCH2  0   0.253    9.6427  -3.3760   1.0213
 2P5  H17  H  HCH2  0   0.207    7.1033  -3.2599  -1.9769
 2P5  H18  H  HCH2  0   0.246    8.4888  -2.4348  -2.7102
 2P5  H19  H  HCH2  0   0.244    9.3192  -5.4875  -0.1918
 2P5  H20  H  HCH2  0   0.211    7.6056  -5.1166  -0.4512
 2P5  H21  H  HCH3  0   0.253   -3.1227   2.5504  -0.3198
 2P5  H22  H  HCH3  0   0.244   -3.3090   1.3139   0.9196
 2P5  H23  H  HCH3  0   0.260   -1.8954   2.3546   0.9097
 2P5  H24  H  HCH3  0   0.230  -12.2043  -1.0199  -0.4282
 2P5  H25  H  HCH3  0   0.230  -10.8691  -0.3847  -1.3900
 2P5  H26  H  HCH3  0   0.229  -10.9261  -2.0992  -0.9795
 2P5  H27  H  HCH3  0   0.230  -11.8312  -1.7484   1.9628
 2P5  H28  H  HCH3  0   0.230  -10.5244  -2.8304   1.4902
 2P5  H29  H  HCH3  0   0.230  -10.2425  -1.5919   2.7141
 2P5  H30  H  HCH3  0   0.232  -10.2462   0.8798   2.0942
 2P5  H31  H  HCH3  0   0.232  -10.5333   1.3691   0.4198
 2P5  H32  H  HCH3  0   0.240  -11.8252   0.6348   1.3608
 2P5  H33  H  HNR5  0   0.434    3.3778   5.5265   0.7164
 2P5  H35  H  HNH1  0   0.419    4.2623   3.2220   0.8329
 2P5  H36  H  HNH1  0   0.418   -4.5048   0.4975  -0.9945
 2P5  N5   N  NH1   0  -0.780    3.6774   2.4209   0.6523
 2P5  C25  C  C     0   0.517    6.6223  -2.4073   1.2667
 2P5  C18  C  C     0   0.509   -4.6616  -1.4392  -0.3994

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
 2P5  C5   N3   aromatic  1.308  0.020  1.308
 2P5  C5   N4   aromatic  1.349  0.020  1.349
 2P5  N3   C2   aromatic  1.363  0.020  1.363
 2P5  N4   C3   aromatic  1.368  0.020  1.368
 2P5  C3   C2   aromatic  1.394  0.020  1.394
 2P5  C3   C4   aromatic  1.402  0.020  1.402
 2P5  C2   N2   aromatic  1.336  0.020  1.336
 2P5  N2   C1   aromatic  1.317  0.020  1.317
 2P5  C34  C31  single    1.528  0.020  1.528
 2P5  C4   N5   single    1.358  0.020  1.358
 2P5  C4   N1   aromatic  1.321  0.020  1.321
 2P5  N5   C6   single    1.392  0.020  1.392
 2P5  C33  C31  single    1.535  0.020  1.535
 2P5  C26  C13  single    1.503  0.020  1.503
 2P5  C7   C6   aromatic  1.397  0.020  1.397
 2P5  C7   C8   aromatic  1.386  0.020  1.386
 2P5  C1   N1   aromatic  1.341  0.020  1.341
 2P5  C1   C12  single    1.484  0.020  1.484
 2P5  C31  C22  single    1.523  0.020  1.523
 2P5  C31  C32  single    1.535  0.020  1.535
 2P5  C6   C11  aromatic  1.400  0.020  1.400
 2P5  C23  C22  aromatic  1.399  0.020  1.399
 2P5  C23  C24  aromatic  1.382  0.020  1.382
 2P5  C22  C21  aromatic  1.392  0.020  1.392
 2P5  C24  C19  aromatic  1.394  0.020  1.394
 2P5  C8   C9   aromatic  1.389  0.020  1.389
 2P5  C21  C20  aromatic  1.389  0.020  1.389
 2P5  C13  C12  aromatic  1.403  0.020  1.403
 2P5  C13  C14  aromatic  1.403  0.020  1.403
 2P5  C12  C17  aromatic  1.394  0.020  1.394
 2P5  C29  C30  single    1.519  0.020  1.519
 2P5  C29  O3   single    1.412  0.020  1.412
 2P5  C19  C20  aromatic  1.390  0.020  1.390
 2P5  C19  C18  single    1.491  0.020  1.491
 2P5  C11  C10  aromatic  1.381  0.020  1.381
 2P5  O1   C18  double    1.219  0.020  1.219
 2P5  C18  N6   single    1.357  0.020  1.357
 2P5  C30  N7   single    1.454  0.020  1.454
 2P5  N6   C14  single    1.410  0.020  1.410
 2P5  C9   C10  aromatic  1.393  0.020  1.393
 2P5  C9   C25  single    1.493  0.020  1.493
 2P5  C14  C15  aromatic  1.390  0.020  1.390
 2P5  O3   C28  single    1.409  0.020  1.409
 2P5  C17  C16  aromatic  1.383  0.020  1.383
 2P5  N7   C25  single    1.352  0.020  1.352
 2P5  N7   C27  single    1.455  0.020  1.455
 2P5  C25  O2   double    1.225  0.020  1.225
 2P5  C28  C27  single    1.522  0.020  1.522
 2P5  C15  C16  aromatic  1.384  0.020  1.384
 2P5  C16  H1   single    0.930  0.020  1.080
 2P5  C17  H2   single    0.930  0.020  1.080
 2P5  C20  H3   single    0.930  0.020  1.080
 2P5  C24  H4   single    0.930  0.020  1.080
 2P5  C8   H5   single    0.930  0.020  1.080
 2P5  C10  H6   single    0.930  0.020  1.080
 2P5  C21  H7   single    0.930  0.020  1.080
 2P5  C23  H8   single    0.930  0.020  1.080
 2P5  C15  H9   single    0.930  0.020  1.080
 2P5  C7   H10  single    0.930  0.020  1.080
 2P5  C11  H11  single    0.930  0.020  1.080
 2P5  C5   H12  single    0.930  0.020  1.080
 2P5  C27  H13  single    0.970  0.020  1.090
 2P5  C27  H14  single    0.970  0.020  1.090
 2P5  C30  H15  single    0.970  0.020  1.090
 2P5  C30  H16  single    0.970  0.020  1.090
 2P5  C28  H17  single    0.970  0.020  1.090
 2P5  C28  H18  single    0.970  0.020  1.090
 2P5  C29  H19  single    0.970  0.020  1.090
 2P5  C29  H20  single    0.970  0.020  1.090
 2P5  C26  H21  single    0.970  0.020  1.090
 2P5  C26  H22  single    0.970  0.020  1.090
 2P5  C26  H23  single    0.970  0.020  1.090
 2P5  C32  H24  single    0.970  0.020  1.090
 2P5  C32  H25  single    0.970  0.020  1.090
 2P5  C32  H26  single    0.970  0.020  1.090
 2P5  C33  H27  single    0.970  0.020  1.090
 2P5  C33  H28  single    0.970  0.020  1.090
 2P5  C33  H29  single    0.970  0.020  1.090
 2P5  C34  H30  single    0.970  0.020  1.090
 2P5  C34  H31  single    0.970  0.020  1.090
 2P5  C34  H32  single    0.970  0.020  1.090
 2P5  N4   H33  single    0.860  0.020  1.020
 2P5  N5   H35  single    0.860  0.020  1.020
 2P5  N6   H36  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
 2P5  H1   C16  C15  119.98  3.000
 2P5  H1   C16  C17  120.17  3.000
 2P5  C15  C16  C17  119.84  3.000
 2P5  H2   C17  C12  119.31  3.000
 2P5  H2   C17  C16  119.90  3.000
 2P5  C12  C17  C16  120.79  3.000
 2P5  H3   C20  C19  121.15  3.000
 2P5  H3   C20  C21  118.11  3.000
 2P5  C19  C20  C21  120.70  3.000
 2P5  H4   C24  C19  119.94  3.000
 2P5  H4   C24  C23  119.54  3.000
 2P5  C19  C24  C23  120.51  3.000
 2P5  H5   C8   C9   119.94  3.000
 2P5  H5   C8   C7   118.35  3.000
 2P5  C9   C8   C7   121.70  3.000
 2P5  H6   C10  C9   120.56  3.000
 2P5  H6   C10  C11  118.78  3.000
 2P5  C9   C10  C11  120.66  3.000
 2P5  H7   C21  C22  120.64  3.000
 2P5  H7   C21  C20  117.96  3.000
 2P5  C22  C21  C20  121.40  3.000
 2P5  H8   C23  C22  119.94  3.000
 2P5  H8   C23  C24  118.39  3.000
 2P5  C22  C23  C24  121.66  3.000
 2P5  H9   C15  C14  120.29  3.000
 2P5  H9   C15  C16  119.97  3.000
 2P5  C14  C15  C16  119.73  3.000
 2P5  H10  C7   C6   120.61  3.000
 2P5  H10  C7   C8   119.63  3.000
 2P5  C6   C7   C8   119.76  3.000
 2P5  H11  C11  C6   119.83  3.000
 2P5  H11  C11  C10  119.27  3.000
 2P5  C6   C11  C10  120.90  3.000
 2P5  H12  C5   N3   125.28  3.000
 2P5  H12  C5   N4   121.11  3.000
 2P5  N3   C5   N4   113.60  3.000
 2P5  C1   C12  C13  122.50  3.000
 2P5  C13  C12  C17  120.20  3.000
 2P5  C1   C12  C17  117.30  3.000
 2P5  C25  C9   C10  122.10  3.000
 2P5  C25  C9   C8   119.35  3.000
 2P5  C10  C9   C8   118.29  3.000
 2P5  C18  C19  C24  118.49  3.000
 2P5  C18  C19  C20  123.06  3.000
 2P5  C24  C19  C20  118.42  3.000
 2P5  C31  C22  C23  119.66  3.000
 2P5  C23  C22  C21  117.29  3.000
 2P5  C31  C22  C21  123.05  3.000
 2P5  C26  C13  C14  119.02  3.000
 2P5  C14  C13  C12  117.92  3.000
 2P5  C26  C13  C12  123.03  3.000
 2P5  N4   C3   C4   136.72  3.000
 2P5  C4   C3   C2   118.13  3.000
 2P5  N4   C3   C2   105.15  3.000
 2P5  N5   C6   C11  116.38  3.000
 2P5  C11  C6   C7   118.63  3.000
 2P5  N5   C6   C7   124.98  3.000
 2P5  N6   C14  C13  118.39  3.000
 2P5  N6   C14  C15  120.17  3.000
 2P5  C13  C14  C15  121.43  3.000
 2P5  N3   C2   N2   126.25  3.000
 2P5  N2   C2   C3   123.47  3.000
 2P5  N3   C2   C3   110.27  3.000
 2P5  N5   C4   N1   121.37  3.000
 2P5  N1   C4   C3   117.31  3.000
 2P5  N5   C4   C3   121.32  3.000
 2P5  N1   C1   N2   126.55  3.000
 2P5  N1   C1   C12  115.35  3.000
 2P5  N2   C1   C12  118.04  3.000
 2P5  H14  C27  H13  107.82  3.000
 2P5  H14  C27  N7   111.00  3.000
 2P5  H13  C27  N7   109.33  3.000
 2P5  H14  C27  C28  108.83  3.000
 2P5  H13  C27  C28  110.40  3.000
 2P5  N7   C27  C28  109.46  3.000
 2P5  H16  C30  H15  107.93  3.000
 2P5  H16  C30  N7   108.29  3.000
 2P5  H15  C30  N7   110.07  3.000
 2P5  H16  C30  C29  109.92  3.000
 2P5  H15  C30  C29  110.40  3.000
 2P5  N7   C30  C29  110.17  3.000
 2P5  H18  C28  H17  107.96  3.000
 2P5  H18  C28  O3   107.53  3.000
 2P5  H17  C28  O3   110.58  3.000
 2P5  H18  C28  C27  109.68  3.000
 2P5  H17  C28  C27  108.96  3.000
 2P5  O3   C28  C27  112.05  3.000
 2P5  H20  C29  H19  108.07  3.000
 2P5  H20  C29  O3   110.65  3.000
 2P5  H19  C29  O3   107.44  3.000
 2P5  H20  C29  C30  109.42  3.000
 2P5  H19  C29  C30  110.01  3.000
 2P5  O3   C29  C30  111.18  3.000
 2P5  H23  C26  H22  107.58  3.000
 2P5  H23  C26  H21  106.82  3.000
 2P5  H22  C26  H21  107.55  3.000
 2P5  H23  C26  C13  112.09  3.000
 2P5  H22  C26  C13  110.57  3.000
 2P5  H21  C26  C13  111.99  3.000
 2P5  H26  C32  H25  107.83  3.000
 2P5  H26  C32  H24  107.59  3.000
 2P5  H25  C32  H24  107.76  3.000
 2P5  H26  C32  C31  112.21  3.000
 2P5  H25  C32  C31  111.07  3.000
 2P5  H24  C32  C31  110.20  3.000
 2P5  H29  C33  H28  107.85  3.000
 2P5  H29  C33  H27  107.82  3.000
 2P5  H28  C33  H27  107.59  3.000
 2P5  H29  C33  C31  111.00  3.000
 2P5  H28  C33  C31  112.31  3.000
 2P5  H27  C33  C31  110.09  3.000
 2P5  H32  C34  H31  107.39  3.000
 2P5  H32  C34  H30  107.36  3.000
 2P5  H31  C34  H30  108.17  3.000
 2P5  H32  C34  C31  109.52  3.000
 2P5  H31  C34  C31  112.04  3.000
 2P5  H30  C34  C31  112.15  3.000
 2P5  C34  C31  C33  108.31  3.000
 2P5  C33  C31  C32  109.63  3.000
 2P5  C34  C31  C32  108.30  3.000
 2P5  C32  C31  C22  108.95  3.000
 2P5  C33  C31  C22  109.27  3.000
 2P5  C34  C31  C22  112.35  3.000
 2P5  H33  N4   C3   128.56  3.000
 2P5  H33  N4   C5   125.03  3.000
 2P5  C3   N4   C5   106.41  3.000
 2P5  C1   N2   C2   114.16  3.000
 2P5  C1   N1   C4   120.36  3.000
 2P5  C2   N3   C5   104.57  3.000
 2P5  C30  N7   C27  112.33  3.000
 2P5  C27  N7   C25  125.16  3.000
 2P5  C30  N7   C25  120.66  3.000
 2P5  H36  N6   C18  117.73  3.000
 2P5  H36  N6   C14  116.66  3.000
 2P5  C18  N6   C14  125.60  3.000
 2P5  C29  O3   C28  111.44  3.000
 2P5  H35  N5   C4   115.43  3.000
 2P5  H35  N5   C6   113.91  3.000
 2P5  C4   N5   C6   130.47  3.000
 2P5  O2   C25  N7   122.80  3.000
 2P5  O2   C25  C9   119.52  3.000
 2P5  N7   C25  C9   117.65  3.000
 2P5  O1   C18  N6   123.34  3.000
 2P5  N6   C18  C19  115.19  3.000
 2P5  O1   C18  C19  121.47  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
 2P5  CONST_01  C1   C12  C17  C16   180.00   0.0  0
 2P5  CONST_02  C13  C12  C17  C16     0.00   0.0  0
 2P5  CONST_03  C13  C14  C15  C16     0.00   0.0  0
 2P5  CONST_06  C14  C13  C12  C17     0.00   0.0  0
 2P5  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 2P5  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 2P5  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 2P5  CONST_10  C21  C22  C23  C24     0.00   0.0  0
 2P5  CONST_11  C21  C20  C19  C24     0.00   0.0  0
 2P5  CONST_12  C11  C6   C7   C8      0.00   0.0  0
 2P5  CONST_13  C11  C10  C9   C8      0.00   0.0  0
 2P5  CONST_14  C7   C6   C11  C10     0.00   0.0  0
 2P5  CONST_15  C7   C8   C9   C10     0.00   0.0  0
 2P5  CONST_16  C12  C13  C14  C15     0.00   0.0  0
 2P5  CONST_17  C12  C17  C16  C15     0.00   0.0  0
 2P5  CONST_18  C3   C2   N3   C5      0.00   0.0  0
 2P5  CONST_19  N2   C2   N3   C5    180.00   0.0  0
 2P5  CONST_20  C2   C3   N4   C5      0.00   0.0  0
 2P5  CONST_21  C4   C3   N4   C5    180.00   0.0  0
 2P5  CONST_22  C2   N2   C1   C12   180.00   0.0  0
 2P5  CONST_23  C4   N1   C1   C12   180.00   0.0  0
 2P5  CONST_24  C6   C7   C8   C9      0.00   0.0  0
 2P5  CONST_25  C6   C11  C10  C9      0.00   0.0  0
 2P5  CONST_26  C22  C23  C24  C19     0.00   0.0  0
 2P5  CONST_27  C22  C21  C20  C19     0.00   0.0  0
 2P5  CONST_30  N3   C5   N4   C3      0.00   0.0  0
 2P5  CONST_31  C1   N2   C2   C3      0.00   0.0  0
 2P5  CONST_32  C1   N1   C4   C3      0.00   0.0  0
 2P5  CONST_33  C1   C12  C13  C14   180.00   0.0  0
 2P5  CONST_34  N4   C5   N3   C2      0.00   0.0  0
 2P5  CONST_35  N1   C4   C3   C2      0.00   0.0  0
 2P5  CONST_36  N1   C1   N2   C2      0.00   0.0  0
 2P5  CONST_37  N3   C2   C3   C4    180.00   0.0  0
 2P5  CONST_38  N2   C2   C3   C4      0.00   0.0  0
 2P5  CONST_39  N2   C1   N1   C4      0.00   0.0  0
 2P5  CONST_40  N3   C2   N2   C1    180.00   0.0  0
 2P5  CONST_41  N3   C2   C3   N4      0.00   0.0  0
 2P5  CONST_42  N2   C2   C3   N4    180.00   0.0  0
 2P5  CONST_43  N1   C4   C3   N4    180.00   0.0  0
 2P5  CONST_44  N6   C14  C15  C16   180.00   0.0  0
 2P5  CONST_45  C26  C13  C12  C17   180.00   0.0  0
 2P5  CONST_46  C31  C22  C21  C20   180.00   0.0  0
 2P5  CONST_47  C31  C22  C23  C24   180.00   0.0  0
 2P5  CONST_48  N5   C6   C7   C8    180.00   0.0  0
 2P5  CONST_49  N5   C6   C11  C10   180.00   0.0  0
 2P5  CONST_50  C18  C19  C20  C21   180.00   0.0  0
 2P5  CONST_51  C18  C19  C24  C23   180.00   0.0  0
 2P5  CONST_52  C26  C13  C14  C15   180.00   0.0  0
 2P5  CONST_53  C25  C9   C8   C7    180.00   0.0  0
 2P5  CONST_54  C25  C9   C10  C11   180.00   0.0  0
 2P5  CONST_55  N6   C14  C13  C12   180.00   0.0  0
 2P5  CONST_56  N5   C4   C3   C2    180.00   0.0  0
 2P5  CONST_57  N5   C4   N1   C1    180.00   0.0  0
 2P5  CONST_58  C26  C13  C12  C1      0.00   0.0  0
 2P5  CONST_59  N5   C4   C3   N4      0.00   0.0  0
 2P5  CONST_60  C30  N7   C25  C9    180.00   0.0  0
 2P5  CONST_62  H9   C15  C16  C17   180.00   0.0  0
 2P5  CONST_63  H4   C24  C19  C20   180.00   0.0  0
 2P5  CONST_64  H3   C20  C19  C24   180.00   0.0  0
 2P5  CONST_65  H6   C10  C9   C8    180.00   0.0  0
 2P5  CONST_66  H5   C8   C9   C10   180.00   0.0  0
 2P5  CONST_67  H8   C23  C22  C21   180.00   0.0  0
 2P5  CONST_68  H7   C21  C22  C23   180.00   0.0  0
 2P5  CONST_69  H2   C17  C16  C15   180.00   0.0  0
 2P5  CONST_70  H11  C11  C6   C7    180.00   0.0  0
 2P5  CONST_71  H10  C7   C6   C11   180.00   0.0  0
 2P5  CONST_72  H1   C16  C17  C12   180.00   0.0  0
 2P5  CONST_73  H12  C5   N4   C3    180.00   0.0  0
 2P5  CONST_74  H33  N4   C3   C2    180.00   0.0  0
 2P5  CONST_75  C14  N6   C18  C19   180.00   0.0  0
 2P5  CONST_77  O2   C25  N7   C30     0.00   0.0  0
 2P5  CONST_81  O1   C18  N6   C14     0.00   0.0  0
 2P5  Var_01    C29  C30  N7   C27   -54.10  30.0  1
 2P5  Var_02    C28  C27  N7   C30    53.42  30.0  1
 2P5  Var_03    O3   C29  C30  N7     55.53  30.0  1
 2P5  Var_04    O3   C28  C27  N7    -55.07  30.0  1
 2P5  Var_05    N7   C25  C9   C8    134.43  30.0  2
 2P5  Var_06    C4   N5   C6   C7    -11.56  30.0  1
 2P5  Var_07    C6   N5   C4   C3   -177.18  30.0  2
 2P5  Var_08    H19  C29  O3   C28  -178.50  30.0  1
 2P5  Var_09    H17  C28  O3   C29   -63.51  30.0  1
 2P5  Var_10    O1   C18  C19  C20   149.01  30.0  2
 2P5  Var_11    C34  C31  C22  C21    -0.43  30.0  2
 2P5  Var_12    H21  C26  C13  C12    98.96  30.0  2
 2P5  Var_13    H30  C34  C31  C22   -60.25  30.0  3
 2P5  Var_14    H27  C33  C31  C22  -178.44  30.0  3
 2P5  Var_15    H24  C32  C31  C22   179.74  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
 2P5  plan-1  C20  0.020
 2P5  plan-1  C24  0.020
 2P5  plan-1  C21  0.020
 2P5  plan-1  C23  0.020
 2P5  plan-1  C19  0.020
 2P5  plan-1  C22  0.020
 2P5  plan-1  C31  0.020
 2P5  plan-1  H3   0.020
 2P5  plan-1  H4   0.020
 2P5  plan-1  H7   0.020
 2P5  plan-1  H8   0.020
 2P5  plan-1  C18  0.020
 2P5  plan-2  C8   0.020
 2P5  plan-2  C10  0.020
 2P5  plan-2  C7   0.020
 2P5  plan-2  C11  0.020
 2P5  plan-2  C9   0.020
 2P5  plan-2  C6   0.020
 2P5  plan-2  H5   0.020
 2P5  plan-2  H6   0.020
 2P5  plan-2  H10  0.020
 2P5  plan-2  H11  0.020
 2P5  plan-2  N5   0.020
 2P5  plan-2  C25  0.020
 2P5  plan-3  C16  0.020
 2P5  plan-3  C17  0.020
 2P5  plan-3  C15  0.020
 2P5  plan-3  C12  0.020
 2P5  plan-3  C13  0.020
 2P5  plan-3  C14  0.020
 2P5  plan-3  C1   0.020
 2P5  plan-3  C26  0.020
 2P5  plan-3  N6   0.020
 2P5  plan-3  H1   0.020
 2P5  plan-3  H2   0.020
 2P5  plan-3  H9   0.020
 2P5  plan-4  C5   0.020
 2P5  plan-4  C12  0.020
 2P5  plan-4  C3   0.020
 2P5  plan-4  C2   0.020
 2P5  plan-4  C4   0.020
 2P5  plan-4  C1   0.020
 2P5  plan-4  N4   0.020
 2P5  plan-4  N2   0.020
 2P5  plan-4  N1   0.020
 2P5  plan-4  N3   0.020
 2P5  plan-4  H12  0.020
 2P5  plan-4  H33  0.020
 2P5  plan-4  N5   0.020
 2P5  plan-5  C19  0.020
 2P5  plan-5  C14  0.020
 2P5  plan-5  N6   0.020
 2P5  plan-5  O1   0.020
 2P5  plan-5  H36  0.020
 2P5  plan-5  C18  0.020
 2P5  plan-6  C9   0.020
 2P5  plan-6  C27  0.020
 2P5  plan-6  C30  0.020
 2P5  plan-6  N7   0.020
 2P5  plan-6  O2   0.020
 2P5  plan-6  C25  0.020

