# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 11:17:29 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
#
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
 0R4  0R4  N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide  ligand  69  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0R4
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
 0R4  O1   O  O     0  -0.464  -2.0434   3.6094  -0.5535
 0R4  C21  C  C     0   0.511  -2.8699   4.5042  -0.5210
 0R4  C22  C  CH3   0  -0.782  -2.4715   5.9569  -0.5929
 0R4  N5   N  NH1   0  -0.741  -4.2113   4.2983  -0.4386
 0R4  C17  C  CR6   0   0.401  -4.9299   3.1000  -0.3979
 0R4  C18  C  CR16  0  -0.353  -6.3227   3.2046  -0.3309
 0R4  C19  C  CR16  0  -0.225  -7.1028   2.0642  -0.2885
 0R4  C20  C  CR16  0  -0.354  -6.5214   0.8048  -0.3161
 0R4  C16  C  CR16  0  -0.378  -4.3442   1.8379  -0.4216
 0R4  C15  C  CR6   0   0.085  -5.1353   0.6873  -0.3867
 0R4  C3   C  CR6   0   0.224  -4.4653  -0.6325  -0.4210
 0R4  C2   C  CR16  0  -0.345  -5.1526  -1.8064  -0.7810
 0R4  C1   C  CR16  0  -0.224  -4.5046  -3.0296  -0.8211
 0R4  N1   N  N     0  -0.449  -3.1685  -0.6388  -0.1148
 0R4  C5   C  CR56  0   0.438  -2.5735  -1.8037  -0.1734
 0R4  C4   C  CR56  0   0.135  -3.1531  -3.0340  -0.5026
 0R4  N2   N  N     0  -0.510  -2.2104  -4.0215  -0.4458
 0R4  C6   C  CR5   0   0.503  -1.0926  -3.4318  -0.0987
 0R4  C23  C  CR6   0  -0.159   0.1853  -4.1203   0.0400
 0R4  C24  C  CR6   0   0.435   0.2488  -5.4553   0.5240
 0R4  N7   N  NH2   0  -0.839  -0.8570  -6.1413   0.8895
 0R4  N6   N  N     0  -0.454   1.4167  -6.0817   0.6840
 0R4  C25  C  CR16  0  -0.053   2.5372  -5.4583   0.3560
 0R4  C26  C  CR16  0  -0.355   2.5842  -4.1771  -0.1671
 0R4  C27  C  CR16  0  -0.165   1.3803  -3.5104  -0.3206
 0R4  N3   N  NR5   0  -0.649  -1.2519  -2.0772   0.0938
 0R4  C7   C  CR6   0   0.243  -0.3360  -1.1361   0.6243
 0R4  C8   C  CR16  0  -0.233   0.2696  -1.3715   1.8488
 0R4  C9   C  CR16  0  -0.306   1.1656  -0.4419   2.3560
 0R4  C12  C  CR16  0  -0.239  -0.0764   0.0355  -0.0763
 0R4  C11  C  CR16  0  -0.293   0.8017   0.9657   0.4523
 0R4  C10  C  CR6   0   0.139   1.4420   0.7331   1.6676
 0R4  C13  C  CH2   0  -0.399   2.4297   1.7324   2.2141
 0R4  N4   N  NH1   0  -0.630   3.6429   1.7861   1.4271
 0R4  C14  C  C     0   0.537   3.9069   2.7380   0.5178
 0R4  O2   O  O     0  -0.487   3.1823   3.7021   0.3154
 0R4  C28  C  CR6   0  -0.007   5.1832   2.5654  -0.2458
 0R4  C33  C  CR16  0  -0.454   5.6741   1.3052  -0.5779
 0R4  C29  C  CR16  0  -0.281   5.8648   3.7059  -0.6611
 0R4  C30  C  CR16  0  -0.227   7.0459   3.5872  -1.3770
 0R4  C31  C  CR16  0  -0.405   7.5477   2.3371  -1.7127
 0R4  C32  C  CR6   0   0.547   6.8427   1.2205  -1.3090
 0R4  F1   F  F     0  -0.312   7.3024   0.0057  -1.6441
 0R4  H1   H  HCH3  0   0.275  -2.1114   6.1757  -1.5991
 0R4  H2   H  HCH3  0   0.254  -3.2800   6.6489  -0.3651
 0R4  H3   H  HCH3  0   0.270  -1.6488   6.1432   0.0955
 0R4  H4   H  HNH1  0   0.415  -4.7830   5.1281  -0.4140
 0R4  H5   H  HCR6  0   0.272  -6.7928   4.1808  -0.3092
 0R4  H6   H  HCR6  0   0.263  -8.1788   2.1587  -0.2285
 0R4  H7   H  HCR6  0   0.253  -7.1574  -0.0681  -0.2634
 0R4  H8   H  HCR6  0   0.293  -3.2735   1.7316  -0.4679
 0R4  H9   H  HCR6  0   0.270  -6.1983  -1.7607  -1.0478
 0R4  H10  H  HCR6  0   0.274  -5.0308  -3.9337  -1.0975
 0R4  H11  H  HNH2  0   0.406  -1.7465  -5.8547   0.5123
 0R4  H12  H  HNH2  0   0.387  -0.7380  -7.1250   1.0654
 0R4  H13  H  HCR6  0   0.264   3.4536  -6.0179   0.5111
 0R4  H14  H  HCR6  0   0.265   3.5229  -3.7203  -0.4436
 0R4  H15  H  HCR6  0   0.277   1.3759  -2.5135  -0.7406
 0R4  H16  H  HCR6  0   0.274   0.0513  -2.2750   2.4028
 0R4  H17  H  HCR6  0   0.263   1.6447  -0.6359   3.3078
 0R4  H18  H  HCR6  0   0.270  -0.5558   0.2222  -1.0274
 0R4  H19  H  HCR6  0   0.257   0.9888   1.8832  -0.0913
 0R4  H20  H  HCH2  0   0.274   1.9896   2.7285   2.2410
 0R4  H21  H  HCH2  0   0.278   2.6979   1.4705   3.2378
 0R4  H22  H  HNH1  0   0.413   4.3165   1.0533   1.5802
 0R4  H23  H  HCR6  0   0.282   5.1530   0.3955  -0.3061
 0R4  H24  H  HCR6  0   0.267   5.4782   4.6854  -0.4164
 0R4  H25  H  HCR6  0   0.276   7.5829   4.4754  -1.6815
 0R4  H26  H  HCR6  0   0.288   8.4628   2.2336  -2.2807

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
 0R4  C25  C26  aromatic  1.385  0.020  1.385
 0R4  C25  N6   aromatic  1.324  0.020  1.324
 0R4  C26  C27  aromatic  1.385  0.020  1.385
 0R4  N6   C24  aromatic  1.335  0.020  1.335
 0R4  C27  C23  aromatic  1.389  0.020  1.389
 0R4  C24  C23  aromatic  1.421  0.020  1.421
 0R4  C24  N7   single    1.352  0.020  1.352
 0R4  C23  C6   single    1.458  0.020  1.458
 0R4  C9   C8   aromatic  1.387  0.020  1.387
 0R4  C9   C10  aromatic  1.390  0.020  1.390
 0R4  O2   C14  double    1.223  0.020  1.223
 0R4  C6   N2   aromatic  1.311  0.020  1.311
 0R4  C6   N3   aromatic  1.377  0.020  1.377
 0R4  C13  C10  single    1.508  0.020  1.508
 0R4  C13  N4   single    1.447  0.020  1.447
 0R4  C8   C7   aromatic  1.386  0.020  1.386
 0R4  C10  C11  aromatic  1.393  0.020  1.393
 0R4  C7   N3   single    1.416  0.020  1.416
 0R4  C7   C12  aromatic  1.390  0.020  1.390
 0R4  N2   C4   aromatic  1.366  0.020  1.366
 0R4  C11  C12  aromatic  1.384  0.020  1.384
 0R4  N3   C5   aromatic  1.376  0.020  1.376
 0R4  C14  N4   single    1.343  0.020  1.343
 0R4  C14  C28  single    1.497  0.020  1.497
 0R4  C28  C29  aromatic  1.392  0.020  1.392
 0R4  C28  C33  aromatic  1.393  0.020  1.393
 0R4  C4   C5   aromatic  1.399  0.020  1.399
 0R4  C4   C1   aromatic  1.389  0.020  1.389
 0R4  C5   N1   aromatic  1.309  0.020  1.309
 0R4  C29  C30  aromatic  1.386  0.020  1.386
 0R4  C33  C32  aromatic  1.381  0.020  1.381
 0R4  C30  C31  aromatic  1.388  0.020  1.388
 0R4  C1   C2   aromatic  1.385  0.020  1.385
 0R4  C32  C31  aromatic  1.381  0.020  1.381
 0R4  C32  F1   single    1.341  0.020  1.341
 0R4  N1   C3   aromatic  1.333  0.020  1.333
 0R4  C2   C3   aromatic  1.407  0.020  1.407
 0R4  C3   C15  single    1.480  0.020  1.480
 0R4  C20  C15  aromatic  1.393  0.020  1.393
 0R4  C20  C19  aromatic  1.387  0.020  1.387
 0R4  C15  C16  aromatic  1.397  0.020  1.397
 0R4  C19  C18  aromatic  1.382  0.020  1.382
 0R4  C16  C17  aromatic  1.392  0.020  1.392
 0R4  C18  C17  aromatic  1.398  0.020  1.398
 0R4  C17  N5   single    1.398  0.020  1.398
 0R4  O1   C21  double    1.218  0.020  1.218
 0R4  N5   C21  single    1.360  0.020  1.360
 0R4  C21  C22  single    1.508  0.020  1.508
 0R4  C22  H1   single    0.970  0.020  1.090
 0R4  C22  H2   single    0.970  0.020  1.090
 0R4  C22  H3   single    0.970  0.020  1.090
 0R4  N5   H4   single    0.860  0.020  1.020
 0R4  C18  H5   single    0.930  0.020  1.080
 0R4  C19  H6   single    0.930  0.020  1.080
 0R4  C20  H7   single    0.930  0.020  1.080
 0R4  C16  H8   single    0.930  0.020  1.080
 0R4  C2   H9   single    0.930  0.020  1.080
 0R4  C1   H10  single    0.930  0.020  1.080
 0R4  N7   H11  single    0.890  0.020  1.040
 0R4  N7   H12  single    0.890  0.020  1.040
 0R4  C25  H13  single    0.930  0.020  1.080
 0R4  C26  H14  single    0.930  0.020  1.080
 0R4  C27  H15  single    0.930  0.020  1.080
 0R4  C8   H16  single    0.930  0.020  1.080
 0R4  C9   H17  single    0.930  0.020  1.080
 0R4  C12  H18  single    0.930  0.020  1.080
 0R4  C11  H19  single    0.930  0.020  1.080
 0R4  C13  H20  single    0.970  0.020  1.090
 0R4  C13  H21  single    0.970  0.020  1.090
 0R4  N4   H22  single    0.860  0.020  1.020
 0R4  C33  H23  single    0.930  0.020  1.080
 0R4  C29  H24  single    0.930  0.020  1.080
 0R4  C30  H25  single    0.930  0.020  1.080
 0R4  C31  H26  single    0.930  0.020  1.080

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
 0R4  N5   C21  C22  114.17  3.000
 0R4  C22  C21  O1   121.80  3.000
 0R4  N5   C21  O1   124.03  3.000
 0R4  H3   C22  H2   108.68  3.000
 0R4  H3   C22  H1   107.42  3.000
 0R4  H2   C22  H1   108.11  3.000
 0R4  H3   C22  C21  109.53  3.000
 0R4  H2   C22  C21  113.97  3.000
 0R4  H1   C22  C21  108.93  3.000
 0R4  H4   N5   C17  114.42  3.000
 0R4  H4   N5   C21  115.87  3.000
 0R4  C17  N5   C21  129.70  3.000
 0R4  C16  C17  C18  119.20  3.000
 0R4  C18  C17  N5   116.70  3.000
 0R4  C16  C17  N5   124.09  3.000
 0R4  H5   C18  C19  119.85  3.000
 0R4  H5   C18  C17  120.03  3.000
 0R4  C19  C18  C17  120.12  3.000
 0R4  H6   C19  C20  119.82  3.000
 0R4  H6   C19  C18  119.40  3.000
 0R4  C20  C19  C18  120.78  3.000
 0R4  H7   C20  C15  121.31  3.000
 0R4  H7   C20  C19  119.04  3.000
 0R4  C15  C20  C19  119.65  3.000
 0R4  H8   C16  C15  118.87  3.000
 0R4  H8   C16  C17  120.58  3.000
 0R4  C15  C16  C17  120.55  3.000
 0R4  C3   C15  C16  118.52  3.000
 0R4  C16  C15  C20  119.70  3.000
 0R4  C3   C15  C20  121.79  3.000
 0R4  N1   C3   C2   122.01  3.000
 0R4  C2   C3   C15  121.91  3.000
 0R4  N1   C3   C15  116.06  3.000
 0R4  H9   C2   C1   118.89  3.000
 0R4  H9   C2   C3   120.05  3.000
 0R4  C1   C2   C3   121.05  3.000
 0R4  H10  C1   C4   121.97  3.000
 0R4  H10  C1   C2   121.19  3.000
 0R4  C4   C1   C2   116.84  3.000
 0R4  C5   N1   C3   115.86  3.000
 0R4  N3   C5   C4   105.59  3.000
 0R4  C4   C5   N1   127.19  3.000
 0R4  N3   C5   N1   127.21  3.000
 0R4  N2   C4   C5   109.87  3.000
 0R4  C5   C4   C1   117.02  3.000
 0R4  N2   C4   C1   133.10  3.000
 0R4  C6   N2   C4   105.91  3.000
 0R4  N3   C6   C23  123.53  3.000
 0R4  N3   C6   N2   112.39  3.000
 0R4  C23  C6   N2   124.07  3.000
 0R4  C27  C23  C24  117.53  3.000
 0R4  C24  C23  C6   121.00  3.000
 0R4  C27  C23  C6   121.46  3.000
 0R4  N6   C24  N7   116.43  3.000
 0R4  N7   C24  C23  122.15  3.000
 0R4  N6   C24  C23  121.38  3.000
 0R4  H12  N7   H11  116.60  3.000
 0R4  H12  N7   C24  116.53  3.000
 0R4  H11  N7   C24  118.46  3.000
 0R4  C25  N6   C24  119.34  3.000
 0R4  H13  C25  C26  120.18  3.000
 0R4  H13  C25  N6   115.89  3.000
 0R4  C26  C25  N6   123.93  3.000
 0R4  H14  C26  C27  121.58  3.000
 0R4  H14  C26  C25  121.17  3.000
 0R4  C27  C26  C25  117.25  3.000
 0R4  H15  C27  C26  119.36  3.000
 0R4  H15  C27  C23  120.12  3.000
 0R4  C26  C27  C23  120.52  3.000
 0R4  C7   N3   C6   129.12  3.000
 0R4  C7   N3   C5   124.18  3.000
 0R4  C6   N3   C5   106.23  3.000
 0R4  C12  C7   C8   120.46  3.000
 0R4  C12  C7   N3   119.49  3.000
 0R4  C8   C7   N3   120.04  3.000
 0R4  H16  C8   C9   120.18  3.000
 0R4  H16  C8   C7   120.39  3.000
 0R4  C9   C8   C7   119.43  3.000
 0R4  H17  C9   C10  119.93  3.000
 0R4  H17  C9   C8   119.14  3.000
 0R4  C10  C9   C8   120.93  3.000
 0R4  H18  C12  C11  120.07  3.000
 0R4  H18  C12  C7   120.41  3.000
 0R4  C11  C12  C7   119.52  3.000
 0R4  H19  C11  C10  120.00  3.000
 0R4  H19  C11  C12  119.17  3.000
 0R4  C10  C11  C12  120.83  3.000
 0R4  C13  C10  C11  120.44  3.000
 0R4  C11  C10  C9   118.81  3.000
 0R4  C13  C10  C9   120.74  3.000
 0R4  H21  C13  H20  107.22  3.000
 0R4  H21  C13  N4   108.26  3.000
 0R4  H20  C13  N4   108.56  3.000
 0R4  H21  C13  C10  110.02  3.000
 0R4  H20  C13  C10  110.51  3.000
 0R4  N4   C13  C10  112.13  3.000
 0R4  H22  N4   C14  119.17  3.000
 0R4  H22  N4   C13  116.81  3.000
 0R4  C14  N4   C13  124.02  3.000
 0R4  C28  C14  O2   120.76  3.000
 0R4  C28  C14  N4   115.55  3.000
 0R4  O2   C14  N4   123.68  3.000
 0R4  C29  C28  C33  119.84  3.000
 0R4  C33  C28  C14  121.76  3.000
 0R4  C29  C28  C14  118.37  3.000
 0R4  H23  C33  C32  119.24  3.000
 0R4  H23  C33  C28  122.05  3.000
 0R4  C32  C33  C28  118.69  3.000
 0R4  H24  C29  C30  119.95  3.000
 0R4  H24  C29  C28  119.98  3.000
 0R4  C30  C29  C28  120.07  3.000
 0R4  H25  C30  C31  119.47  3.000
 0R4  H25  C30  C29  119.87  3.000
 0R4  C31  C30  C29  120.66  3.000
 0R4  H26  C31  C32  120.53  3.000
 0R4  H26  C31  C30  121.25  3.000
 0R4  C32  C31  C30  118.22  3.000
 0R4  F1   C32  C31  118.96  3.000
 0R4  F1   C32  C33  118.55  3.000
 0R4  C31  C32  C33  122.49  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
 0R4  CONST_01   C3   C15  C16  C17   180.00   0.0  0
 0R4  CONST_02   C20  C15  C16  C17     0.00   0.0  0
 0R4  CONST_03   C20  C19  C18  C17     0.00   0.0  0
 0R4  CONST_04   C15  C20  C19  C18     0.00   0.0  0
 0R4  CONST_05   C15  C16  C17  C18     0.00   0.0  0
 0R4  CONST_06   C3   C15  C20  C19   180.00   0.0  0
 0R4  CONST_07   C16  C15  C20  C19     0.00   0.0  0
 0R4  CONST_08   C16  C17  C18  C19     0.00   0.0  0
 0R4  CONST_13   C5   N1   C3   C15   180.00   0.0  0
 0R4  CONST_14   C1   C2   C3   C15   180.00   0.0  0
 0R4  CONST_15   N3   C5   N1   C3    180.00   0.0  0
 0R4  CONST_16   C4   C5   N1   C3      0.00   0.0  0
 0R4  CONST_17   C4   C1   C2   C3      0.00   0.0  0
 0R4  CONST_18   N2   C4   C1   C2    180.00   0.0  0
 0R4  CONST_19   C5   C4   C1   C2      0.00   0.0  0
 0R4  CONST_20   C5   N1   C3   C2      0.00   0.0  0
 0R4  CONST_21   C6   N2   C4   C1    180.00   0.0  0
 0R4  CONST_22   N3   C5   C4   C1    180.00   0.0  0
 0R4  CONST_23   N1   C5   C4   C1      0.00   0.0  0
 0R4  CONST_24   N1   C3   C2   C1      0.00   0.0  0
 0R4  CONST_25   C6   N3   C5   N1    180.00   0.0  0
 0R4  CONST_26   C7   N3   C5   N1      0.00   0.0  0
 0R4  CONST_27   N2   C4   C5   N1    180.00   0.0  0
 0R4  CONST_28   C23  C6   N3   C5    180.00   0.0  0
 0R4  CONST_29   N2   C6   N3   C5      0.00   0.0  0
 0R4  CONST_32   C6   N2   C4   C5      0.00   0.0  0
 0R4  CONST_33   C23  C6   N2   C4    180.00   0.0  0
 0R4  CONST_34   N3   C6   N2   C4      0.00   0.0  0
 0R4  CONST_35   C6   N3   C5   C4      0.00   0.0  0
 0R4  CONST_36   C7   N3   C5   C4    180.00   0.0  0
 0R4  CONST_39   C7   N3   C6   N2    180.00   0.0  0
 0R4  CONST_40   N3   C5   C4   N2      0.00   0.0  0
 0R4  CONST_41   C26  C27  C23  C6    180.00   0.0  0
 0R4  CONST_42   N6   C24  C23  C6    180.00   0.0  0
 0R4  CONST_45   C25  C26  C27  C23     0.00   0.0  0
 0R4  CONST_46   C25  N6   C24  C23     0.00   0.0  0
 0R4  CONST_47   C7   N3   C6   C23     0.00   0.0  0
 0R4  CONST_48   C26  C25  N6   C24     0.00   0.0  0
 0R4  CONST_49   C26  C27  C23  C24     0.00   0.0  0
 0R4  CONST_51   C27  C26  C25  N6      0.00   0.0  0
 0R4  CONST_52   C27  C23  C24  N6      0.00   0.0  0
 0R4  CONST_54   C9   C8   C7   N3    180.00   0.0  0
 0R4  CONST_55   C11  C12  C7   N3    180.00   0.0  0
 0R4  CONST_56   C10  C9   C8   C7      0.00   0.0  0
 0R4  CONST_57   C10  C11  C12  C7      0.00   0.0  0
 0R4  CONST_58   C11  C10  C9   C8      0.00   0.0  0
 0R4  CONST_59   C11  C12  C7   C8      0.00   0.0  0
 0R4  CONST_60   C12  C7   C8   C9      0.00   0.0  0
 0R4  CONST_61   C12  C11  C10  C9      0.00   0.0  0
 0R4  CONST_62   C31  C30  C29  C28     0.00   0.0  0
 0R4  CONST_63   C31  C32  C33  C28     0.00   0.0  0
 0R4  CONST_64   C30  C29  C28  C33     0.00   0.0  0
 0R4  CONST_65   C30  C31  C32  C33     0.00   0.0  0
 0R4  CONST_66   C32  C33  C28  C29     0.00   0.0  0
 0R4  CONST_67   C32  C31  C30  C29     0.00   0.0  0
 0R4  CONST_68   C15  C16  C17  N5    180.00   0.0  0
 0R4  CONST_69   C19  C18  C17  N5    180.00   0.0  0
 0R4  CONST_70   N7   C24  C23  C6      0.00   0.0  0
 0R4  CONST_71   C25  N6   C24  N7    180.00   0.0  0
 0R4  CONST_72   C27  C23  C24  N7    180.00   0.0  0
 0R4  CONST_73   C13  C10  C9   C8    180.00   0.0  0
 0R4  CONST_74   C13  C10  C11  C12   180.00   0.0  0
 0R4  CONST_75   C30  C29  C28  C14   180.00   0.0  0
 0R4  CONST_76   C32  C33  C28  C14   180.00   0.0  0
 0R4  CONST_77   F1   C32  C33  C28   180.00   0.0  0
 0R4  CONST_78   F1   C32  C31  C30   180.00   0.0  0
 0R4  CONST_79   H6   C19  C18  C17   180.00   0.0  0
 0R4  CONST_80   H7   C20  C19  C18   180.00   0.0  0
 0R4  CONST_81   H8   C16  C17  C18   180.00   0.0  0
 0R4  CONST_82   H5   C18  C19  C20   180.00   0.0  0
 0R4  CONST_83   H9   C2   C3   C15     0.00   0.0  0
 0R4  CONST_84   H10  C1   C2   C3    180.00   0.0  0
 0R4  CONST_85   H15  C27  C23  C6      0.00   0.0  0
 0R4  CONST_86   H14  C26  C27  C23   180.00   0.0  0
 0R4  CONST_87   H13  C25  N6   C24   180.00   0.0  0
 0R4  CONST_88   H16  C8   C7   N3      0.00   0.0  0
 0R4  CONST_89   H18  C12  C7   N3      0.00   0.0  0
 0R4  CONST_90   H17  C9   C8   C7    180.00   0.0  0
 0R4  CONST_91   H19  C11  C12  C7    180.00   0.0  0
 0R4  CONST_92   H25  C30  C29  C28   180.00   0.0  0
 0R4  CONST_93   H24  C29  C28  C33   180.00   0.0  0
 0R4  CONST_94   H26  C31  C32  C33   180.00   0.0  0
 0R4  CONST_95   H23  C33  C28  C29   180.00   0.0  0
 0R4  CONST_96   C16  C17  N5   C21     0.00   0.0  0
 0R4  CONST_97   C18  C17  N5   C21   180.00   0.0  0
 0R4  CONST_98   H4   N5   C17  C18     0.00   0.0  0
 0R4  CONST_100  H12  N7   C24  C23   180.00   0.0  0
 0R4  CONST_101  C17  N5   C21  O1      0.00   0.0  0
 0R4  CONST_102  C17  N5   C21  C22   180.00   0.0  0
 0R4  CONST_103  C28  C14  N4   C13   180.00   0.0  0
 0R4  CONST_104  H22  N4   C14  C28     0.00   0.0  0
 0R4  CONST_105  O2   C14  N4   C13     0.00   0.0  0
 0R4  Var_01     N4   C13  C10  C9    110.20  30.0  1
 0R4  Var_02     C29  C28  C14  N4   -148.14  30.0  2
 0R4  Var_03     C14  N4   C13  C10   100.70  30.0  3
 0R4  Var_04     H1   C22  C21  O1     70.21  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
 0R4  plan-1  N5   0.020
 0R4  plan-1  C17  0.020
 0R4  plan-1  C18  0.020
 0R4  plan-1  C19  0.020
 0R4  plan-1  C20  0.020
 0R4  plan-1  C16  0.020
 0R4  plan-1  C15  0.020
 0R4  plan-1  C3   0.020
 0R4  plan-1  H5   0.020
 0R4  plan-1  H6   0.020
 0R4  plan-1  H7   0.020
 0R4  plan-1  H8   0.020
 0R4  plan-2  C6   0.020
 0R4  plan-2  C23  0.020
 0R4  plan-2  C24  0.020
 0R4  plan-2  N7   0.020
 0R4  plan-2  N6   0.020
 0R4  plan-2  C25  0.020
 0R4  plan-2  C26  0.020
 0R4  plan-2  C27  0.020
 0R4  plan-2  H13  0.020
 0R4  plan-2  H14  0.020
 0R4  plan-2  H15  0.020
 0R4  plan-3  N3   0.020
 0R4  plan-3  C7   0.020
 0R4  plan-3  C8   0.020
 0R4  plan-3  C9   0.020
 0R4  plan-3  C12  0.020
 0R4  plan-3  C11  0.020
 0R4  plan-3  C10  0.020
 0R4  plan-3  C13  0.020
 0R4  plan-3  H16  0.020
 0R4  plan-3  H17  0.020
 0R4  plan-3  H18  0.020
 0R4  plan-3  H19  0.020
 0R4  plan-4  C14  0.020
 0R4  plan-4  C28  0.020
 0R4  plan-4  C33  0.020
 0R4  plan-4  C29  0.020
 0R4  plan-4  C30  0.020
 0R4  plan-4  C31  0.020
 0R4  plan-4  C32  0.020
 0R4  plan-4  F1   0.020
 0R4  plan-4  H23  0.020
 0R4  plan-4  H24  0.020
 0R4  plan-4  H25  0.020
 0R4  plan-4  H26  0.020
 0R4  plan-5  C15  0.020
 0R4  plan-5  C3   0.020
 0R4  plan-5  C2   0.020
 0R4  plan-5  C1   0.020
 0R4  plan-5  N1   0.020
 0R4  plan-5  C5   0.020
 0R4  plan-5  C4   0.020
 0R4  plan-5  N2   0.020
 0R4  plan-5  C6   0.020
 0R4  plan-5  C23  0.020
 0R4  plan-5  N3   0.020
 0R4  plan-5  C7   0.020
 0R4  plan-5  H9   0.020
 0R4  plan-5  H10  0.020
 0R4  plan-6  O1   0.020
 0R4  plan-6  C21  0.020
 0R4  plan-6  C22  0.020
 0R4  plan-6  N5   0.020
 0R4  plan-6  C17  0.020
 0R4  plan-6  H4   0.020
 0R4  plan-7  C13  0.020
 0R4  plan-7  N4   0.020
 0R4  plan-7  C14  0.020
 0R4  plan-7  O2   0.020
 0R4  plan-7  C28  0.020
 0R4  plan-7  H22  0.020
 0R4  plan-8  C24  0.020
 0R4  plan-8  N7   0.020
 0R4  plan-8  H11  0.020
 0R4  plan-8  H12  0.020

