# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 10:47:34 2022
#   Inital geometry file: a 208 line input string
#   Ligand name: ~{N}-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4~{H}-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5
#
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
 5JR  5JR  "N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide"  ligand  88  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5JR
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
 5JR  C1   C  CR16  0  -0.399  43.1499   2.5529  38.9438
 5JR  N1   N  NR6   0  -0.603  45.4863   2.1435  35.1682
 5JR  O1   O  O2    0  -0.470  41.3190   2.8420  40.3411
 5JR  C2   C  CR6   0   0.353  44.4522   2.8583  38.5894
 5JR  N2   N  NR6   0  -0.621  45.0249   2.1890  37.4705
 5JR  O2   O  O2    0  -0.470  45.4326   5.2386  41.0906
 5JR  C3   C  CR16  0  -0.400  45.2144   3.7536  39.3200
 5JR  N3   N  N     0  -0.465  46.8517  -1.7117  35.4108
 5JR  C4   C  CR6   0   0.422  44.6453   4.3719  40.4314
 5JR  N4   N  N     0  -0.490  46.2700   0.2183  34.1626
 5JR  O4   O  O     0  -0.473  48.6764   2.5892  32.1530
 5JR  C5   C  CR16  0  -0.525  43.3325   4.0864  40.8067
 5JR  O5   O  O     0  -0.503  42.0559   7.3777  36.1483
 5JR  C6   C  CR6   0   0.423  42.5892   3.1756  40.0572
 5JR  N6   N  NH1   0  -0.724  48.8431   0.3401  32.3944
 5JR  C7   C  CH3   0  -0.439  44.9088   5.9267  42.2089
 5JR  N7   N  NR6   0  -0.419  42.0015   3.5028  33.2323
 5JR  C8   C  CH3   0  -0.445  40.6863   3.4316  41.4593
 5JR  N8   N  NR6   0  -0.459  41.2779   5.5036  35.1524
 5JR  C9   C  CR66  0  -0.119  46.1173   0.2638  36.5313
 5JR  C10  C  CR66  0   0.570  45.9651   0.8573  35.2775
 5JR  C11  C  CR6   0   0.733  44.9777   2.8258  36.2713
 5JR  C12  C  C     0  -0.290  45.8751   1.0493  37.7712
 5JR  C13  C  CR16  0  -0.059  46.5456  -1.0459  36.5169
 5JR  C14  C  CR6   0   0.569  46.7213  -1.0264  34.2770
 5JR  C15  C  CR16  0  -0.255  46.7947   0.0374  29.3253
 5JR  C16  C  CR16  0  -0.267  45.9574  -1.0126  29.6748
 5JR  C17  C  CR16  0  -0.284  46.0555  -1.5733  30.9393
 5JR  C18  C  CR6   0   0.263  46.9867  -1.0966  31.8525
 5JR  C19  C  CR6   0   0.337  47.8545  -0.0585  31.4874
 5JR  C20  C  CR16  0  -0.302  47.7413   0.5096  30.2220
 5JR  C21  C  C     0   0.524  49.1650   1.6216  32.7099
 5JR  C22  C  CH2   0  -0.559  50.1551   1.7612  33.8438
 5JR  C23  C  CH2   0  -0.342  45.3655   2.7573  33.8435
 5JR  C24  C  CH2   0  -0.484  44.1789   2.2490  33.0209
 5JR  C25  C  CH2   0  -0.275  42.7843   2.3470  33.6464
 5JR  C26  C  CH3   0  -0.665  49.4477   2.1530  35.1410
 5JR  C27  C  C     0  -0.365  40.6953   3.5249  33.8612
 5JR  C28  C  C     0  -0.272  40.6979   4.1659  35.2456
 5JR  C29  C  C     0  -0.349  41.7627   5.8894  33.8381
 5JR  C30  C  C     0  -0.276  42.6763   4.8005  33.2965
 5JR  C31  C  C     0   0.560  41.5354   6.2722  36.2356
 5JR  C32  C  CH2   0  -0.587  41.1490   5.6890  37.5795
 5JR  C33  C  CH3   0  -0.658  41.4131   6.6327  38.7387
 5JR  H1   H  HCR6  0   0.261  42.5724   1.8477  38.3600
 5JR  H2   H  HCR6  0   0.262  46.2325   3.9805  39.0295
 5JR  H3   H  HCR6  0   0.305  42.8932   4.5719  41.6660
 5JR  H4   H  HNH1  0   0.403  47.2191  -2.6676  33.2093
 5JR  H5   H  HNH1  0   0.408  49.2080  -0.3865  32.9927
 5JR  H6   H  HCH3  0   0.261  45.7011   6.5798  42.5661
 5JR  H7   H  HCH3  0   0.230  44.0423   6.5381  41.9435
 5JR  H8   H  HCH3  0   0.230  44.6270   5.2440  43.0147
 5JR  H10  H  HCH3  0   0.262  39.6836   3.0137  41.5008
 5JR  H11  H  HCH3  0   0.231  41.2037   3.1970  42.3932
 5JR  H12  H  HCH3  0   0.233  40.6090   4.5176  41.3612
 5JR  H13  H  H     0   0.273  45.3775   0.4363  38.5247
 5JR  H14  H  H     0   0.263  46.8201   1.3913  38.2105
 5JR  H15  H  HCR6  0   0.271  46.6562  -1.5868  37.4522
 5JR  H16  H  HCR6  0   0.259  46.7253   0.4852  28.3427
 5JR  H17  H  HCR6  0   0.258  45.2261  -1.3888  28.9719
 5JR  H18  H  HCR6  0   0.265  45.3970  -2.3806  31.2344
 5JR  H19  H  HCR6  0   0.267  48.4132   1.3001  29.9221
 5JR  H20  H  HCH2  0   0.252  50.7178   0.8383  33.9937
 5JR  H21  H  HCH2  0   0.262  50.8729   2.5350  33.5678
 5JR  H22  H  HCH2  0   0.273  46.2823   2.5459  33.2964
 5JR  H23  H  HCH2  0   0.267  45.3282   3.8318  33.9882
 5JR  H24  H  HCH2  0   0.254  44.3699   1.2020  32.7855
 5JR  H25  H  HCH2  0   0.244  44.1921   2.7732  32.0616
 5JR  H26  H  HCH2  0   0.202  42.8619   2.2575  34.7403
 5JR  H27  H  HCH2  0   0.233  42.2195   1.4663  33.3304
 5JR  H28  H  HCH3  0   0.245  50.1784   2.3174  35.9319
 5JR  H29  H  HCH3  0   0.234  48.8749   3.0720  35.0199
 5JR  H30  H  HCH3  0   0.234  48.7689   1.3684  35.4750
 5JR  H31  H  H     0   0.246  39.9753   4.0413  33.2202
 5JR  H32  H  H     0   0.257  40.3265   2.5021  33.9545
 5JR  H33  H  H     0   0.245  39.6746   4.2083  35.6293
 5JR  H34  H  H     0   0.237  41.2754   3.5445  35.9363
 5JR  H35  H  H     0   0.269  42.3238   6.8159  33.9248
 5JR  H36  H  H     0   0.245  40.9283   6.0888  33.1602
 5JR  H37  H  H     0   0.234  43.5442   4.7701  33.9575
 5JR  H38  H  H     0   0.220  43.0392   5.1006  32.3076
 5JR  H39  H  HCH2  0   0.259  40.0956   5.3951  37.5636
 5JR  H40  H  HCH2  0   0.267  41.7060   4.7577  37.7271
 5JR  H41  H  HCH3  0   0.234  41.1152   6.1613  39.6747
 5JR  H42  H  HCH3  0   0.224  42.4694   6.8852  38.8212
 5JR  H43  H  HCH3  0   0.226  40.8517   7.5615  38.6425
 5JR  O3   O  O     0  -0.484  44.4781   3.9299  36.1542
 5JR  N5   N  NH1   0  -0.757  47.0846  -1.6708  33.1345

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
 5JR  C15  C20  aromatic  1.387  0.020  1.387
 5JR  C15  C16  aromatic  1.388  0.020  1.388
 5JR  C20  C19  aromatic  1.392  0.020  1.392
 5JR  C16  C17  aromatic  1.387  0.020  1.387
 5JR  O4   C21  double    1.219  0.020  1.219
 5JR  C19  N6   single    1.400  0.020  1.400
 5JR  C19  C18  aromatic  1.401  0.020  1.401
 5JR  C17  C18  aromatic  1.389  0.020  1.389
 5JR  C21  N6   single    1.358  0.020  1.358
 5JR  C21  C22  single    1.512  0.020  1.512
 5JR  C18  N5   single    1.408  0.020  1.408
 5JR  C22  C26  single    1.529  0.020  1.529
 5JR  N7   C27  single    1.450  0.020  1.450
 5JR  N7   C30  single    1.464  0.020  1.464
 5JR  N7   C25  single    1.456  0.020  1.456
 5JR  C27  C28  single    1.526  0.020  1.526
 5JR  C29  C30  single    1.521  0.020  1.521
 5JR  C29  N8   single    1.453  0.020  1.453
 5JR  N5   C14  single    1.361  0.020  1.361
 5JR  C24  C25  single    1.532  0.020  1.532
 5JR  C24  C23  single    1.531  0.020  1.531
 5JR  N8   C28  single    1.461  0.020  1.461
 5JR  N8   C31  single    1.353  0.020  1.353
 5JR  C23  N1   single    1.465  0.020  1.465
 5JR  N4   C14  aromatic  1.329  0.020  1.329
 5JR  N4   C10  aromatic  1.321  0.020  1.321
 5JR  C14  N3   aromatic  1.331  0.020  1.331
 5JR  O5   C31  double    1.225  0.020  1.225
 5JR  C31  C32  single    1.515  0.020  1.515
 5JR  N3   C13  aromatic  1.327  0.020  1.327
 5JR  C10  N1   single    1.377  0.020  1.377
 5JR  C10  C9   aromatic  1.395  0.020  1.395
 5JR  N1   C11  single    1.393  0.020  1.393
 5JR  C33  C32  single    1.518  0.020  1.518
 5JR  C13  C9   aromatic  1.378  0.020  1.378
 5JR  C9   C12  single    1.488  0.020  1.488
 5JR  O3   C11  double    1.218  0.020  1.218
 5JR  C11  N2   single    1.359  0.020  1.359
 5JR  N2   C12  single    1.453  0.020  1.453
 5JR  N2   C2   single    1.424  0.020  1.424
 5JR  C2   C3   aromatic  1.384  0.020  1.384
 5JR  C2   C1   aromatic  1.384  0.020  1.384
 5JR  C3   C4   aromatic  1.393  0.020  1.393
 5JR  C1   C6   aromatic  1.393  0.020  1.393
 5JR  C4   O2   single    1.344  0.020  1.344
 5JR  C4   C5   aromatic  1.395  0.020  1.395
 5JR  C6   O1   single    1.344  0.020  1.344
 5JR  C6   C5   aromatic  1.394  0.020  1.394
 5JR  O2   C7   single    1.414  0.020  1.414
 5JR  O1   C8   single    1.414  0.020  1.414
 5JR  C1   H1   single    0.930  0.020  1.080
 5JR  C3   H2   single    0.930  0.020  1.080
 5JR  C5   H3   single    0.930  0.020  1.080
 5JR  N5   H4   single    0.860  0.020  1.020
 5JR  N6   H5   single    0.860  0.020  1.020
 5JR  C7   H6   single    0.970  0.020  1.090
 5JR  C7   H7   single    0.970  0.020  1.090
 5JR  C7   H8   single    0.970  0.020  1.090
 5JR  C8   H10  single    0.970  0.020  1.090
 5JR  C8   H11  single    0.970  0.020  1.090
 5JR  C8   H12  single    0.970  0.020  1.090
 5JR  C12  H13  single    0.970  0.020  1.090
 5JR  C12  H14  single    0.970  0.020  1.090
 5JR  C13  H15  single    0.930  0.020  1.080
 5JR  C15  H16  single    0.930  0.020  1.080
 5JR  C16  H17  single    0.930  0.020  1.080
 5JR  C17  H18  single    0.930  0.020  1.080
 5JR  C20  H19  single    0.930  0.020  1.080
 5JR  C22  H20  single    0.970  0.020  1.090
 5JR  C22  H21  single    0.970  0.020  1.090
 5JR  C23  H22  single    0.970  0.020  1.090
 5JR  C23  H23  single    0.970  0.020  1.090
 5JR  C24  H24  single    0.970  0.020  1.090
 5JR  C24  H25  single    0.970  0.020  1.090
 5JR  C25  H26  single    0.970  0.020  1.090
 5JR  C25  H27  single    0.970  0.020  1.090
 5JR  C26  H28  single    0.970  0.020  1.090
 5JR  C26  H29  single    0.970  0.020  1.090
 5JR  C26  H30  single    0.970  0.020  1.090
 5JR  C27  H31  single    0.970  0.020  1.090
 5JR  C27  H32  single    0.970  0.020  1.090
 5JR  C28  H33  single    0.970  0.020  1.090
 5JR  C28  H34  single    0.970  0.020  1.090
 5JR  C29  H35  single    0.970  0.020  1.090
 5JR  C29  H36  single    0.970  0.020  1.090
 5JR  C30  H37  single    0.970  0.020  1.090
 5JR  C30  H38  single    0.970  0.020  1.090
 5JR  C32  H39  single    0.970  0.020  1.090
 5JR  C32  H40  single    0.970  0.020  1.090
 5JR  C33  H41  single    0.970  0.020  1.090
 5JR  C33  H42  single    0.970  0.020  1.090
 5JR  C33  H43  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
 5JR  H1   C1   C6   120.49  3.000
 5JR  H1   C1   C2   120.52  3.000
 5JR  C6   C1   C2   118.99  3.000
 5JR  C23  N1   C11  118.73  3.000
 5JR  C11  N1   C10  121.43  3.000
 5JR  C23  N1   C10  119.47  3.000
 5JR  C8   O1   C6   119.12  3.000
 5JR  C3   C2   N2   119.81  3.000
 5JR  C3   C2   C1   121.72  3.000
 5JR  N2   C2   C1   118.42  3.000
 5JR  C12  N2   C11  124.79  3.000
 5JR  C12  N2   C2   116.18  3.000
 5JR  C11  N2   C2   117.34  3.000
 5JR  C7   O2   C4   119.01  3.000
 5JR  H2   C3   C4   120.33  3.000
 5JR  H2   C3   C2   120.78  3.000
 5JR  C4   C3   C2   118.89  3.000
 5JR  C14  N3   C13  115.41  3.000
 5JR  C5   C4   C3   120.54  3.000
 5JR  C5   C4   O2   123.46  3.000
 5JR  C3   C4   O2   115.99  3.000
 5JR  C14  N4   C10  117.32  3.000
 5JR  H3   C5   C6   120.29  3.000
 5JR  H3   C5   C4   120.31  3.000
 5JR  C6   C5   C4   119.39  3.000
 5JR  C5   C6   O1   123.55  3.000
 5JR  C5   C6   C1   120.46  3.000
 5JR  O1   C6   C1   115.99  3.000
 5JR  H5   N6   C21  117.11  3.000
 5JR  H5   N6   C19  115.75  3.000
 5JR  C21  N6   C19  125.91  3.000
 5JR  H8   C7   H7   108.91  3.000
 5JR  H8   C7   H6   108.72  3.000
 5JR  H7   C7   H6   108.75  3.000
 5JR  H8   C7   O2   112.00  3.000
 5JR  H7   C7   O2   111.95  3.000
 5JR  H6   C7   O2   106.39  3.000
 5JR  C30  N7   C27  112.50  3.000
 5JR  C30  N7   C25  116.32  3.000
 5JR  C27  N7   C25  111.90  3.000
 5JR  H12  C8   H11  108.86  3.000
 5JR  H12  C8   H10  108.67  3.000
 5JR  H11  C8   H10  108.75  3.000
 5JR  H12  C8   O1   112.03  3.000
 5JR  H11  C8   O1   112.00  3.000
 5JR  H10  C8   O1   106.42  3.000
 5JR  C31  N8   C29  120.65  3.000
 5JR  C31  N8   C28  123.00  3.000
 5JR  C29  N8   C28  115.68  3.000
 5JR  C13  C9   C12  124.14  3.000
 5JR  C12  C9   C10  120.43  3.000
 5JR  C13  C9   C10  115.39  3.000
 5JR  C9   C10  N4   121.83  3.000
 5JR  C9   C10  N1   120.44  3.000
 5JR  N4   C10  N1   117.73  3.000
 5JR  O3   C11  N2   121.62  3.000
 5JR  N2   C11  N1   117.17  3.000
 5JR  O3   C11  N1   121.17  3.000
 5JR  H14  C12  H13  106.94  3.000
 5JR  H14  C12  C9   110.99  3.000
 5JR  H13  C12  C9   110.67  3.000
 5JR  H14  C12  N2   110.02  3.000
 5JR  H13  C12  N2   108.46  3.000
 5JR  C9   C12  N2   109.69  3.000
 5JR  H15  C13  C9   119.73  3.000
 5JR  H15  C13  N3   116.39  3.000
 5JR  C9   C13  N3   123.87  3.000
 5JR  N5   C14  N4   117.51  3.000
 5JR  N4   C14  N3   126.07  3.000
 5JR  N5   C14  N3   116.43  3.000
 5JR  H16  C15  C20  119.35  3.000
 5JR  H16  C15  C16  120.20  3.000
 5JR  C20  C15  C16  120.44  3.000
 5JR  H17  C16  C17  119.98  3.000
 5JR  H17  C16  C15  120.49  3.000
 5JR  C17  C16  C15  119.53  3.000
 5JR  H18  C17  C18  118.98  3.000
 5JR  H18  C17  C16  120.47  3.000
 5JR  C18  C17  C16  120.55  3.000
 5JR  C19  C18  C17  119.88  3.000
 5JR  C17  C18  N5   120.36  3.000
 5JR  C19  C18  N5   119.75  3.000
 5JR  C20  C19  C18  119.27  3.000
 5JR  C18  C19  N6   118.65  3.000
 5JR  C20  C19  N6   122.04  3.000
 5JR  H19  C20  C19  120.05  3.000
 5JR  H19  C20  C15  119.63  3.000
 5JR  C19  C20  C15  120.30  3.000
 5JR  C22  C21  N6   114.62  3.000
 5JR  C22  C21  O4   122.14  3.000
 5JR  N6   C21  O4   123.22  3.000
 5JR  H21  C22  H20  107.18  3.000
 5JR  H21  C22  C26  109.72  3.000
 5JR  H20  C22  C26  109.80  3.000
 5JR  H21  C22  C21  107.86  3.000
 5JR  H20  C22  C21  111.26  3.000
 5JR  C26  C22  C21  110.92  3.000
 5JR  H23  C23  H22  106.77  3.000
 5JR  H23  C23  C24  111.96  3.000
 5JR  H22  C23  C24  108.56  3.000
 5JR  H23  C23  N1   107.29  3.000
 5JR  H22  C23  N1   107.68  3.000
 5JR  C24  C23  N1   114.25  3.000
 5JR  H25  C24  H24  105.60  3.000
 5JR  H25  C24  C25  109.80  3.000
 5JR  H24  C24  C25  108.01  3.000
 5JR  H25  C24  C23  107.64  3.000
 5JR  H24  C24  C23  107.41  3.000
 5JR  C25  C24  C23  117.72  3.000
 5JR  H27  C25  H26  104.97  3.000
 5JR  H27  C25  C24  107.51  3.000
 5JR  H26  C25  C24  109.67  3.000
 5JR  H27  C25  N7   106.24  3.000
 5JR  H26  C25  N7   112.66  3.000
 5JR  C24  C25  N7   115.10  3.000
 5JR  H30  C26  H29  108.29  3.000
 5JR  H30  C26  H28  107.70  3.000
 5JR  H29  C26  H28  107.82  3.000
 5JR  H30  C26  C22  111.33  3.000
 5JR  H29  C26  C22  111.41  3.000
 5JR  H28  C26  C22  110.15  3.000
 5JR  H32  C27  H31  105.68  3.000
 5JR  H32  C27  C28  108.47  3.000
 5JR  H31  C27  C28  109.54  3.000
 5JR  H32  C27  N7   109.11  3.000
 5JR  H31  C27  N7   110.25  3.000
 5JR  C28  C27  N7   113.48  3.000
 5JR  H34  C28  H33  107.12  3.000
 5JR  H34  C28  C27  109.58  3.000
 5JR  H33  C28  C27  109.46  3.000
 5JR  H34  C28  N8   110.54  3.000
 5JR  H33  C28  N8   111.00  3.000
 5JR  C27  C28  N8   109.12  3.000
 5JR  H36  C29  H35  106.74  3.000
 5JR  H36  C29  C30  111.60  3.000
 5JR  H35  C29  C30  109.18  3.000
 5JR  H36  C29  N8   110.77  3.000
 5JR  H35  C29  N8   109.06  3.000
 5JR  C30  C29  N8   109.41  3.000
 5JR  H38  C30  H37  106.92  3.000
 5JR  H38  C30  C29  108.92  3.000
 5JR  H37  C30  C29  106.38  3.000
 5JR  H38  C30  N7   110.85  3.000
 5JR  H37  C30  N7   111.62  3.000
 5JR  C29  C30  N7   111.92  3.000
 5JR  C32  C31  N8   116.29  3.000
 5JR  C32  C31  O5   121.26  3.000
 5JR  N8   C31  O5   122.44  3.000
 5JR  H40  C32  H39  105.26  3.000
 5JR  H40  C32  C33  109.71  3.000
 5JR  H39  C32  C33  110.23  3.000
 5JR  H40  C32  C31  108.49  3.000
 5JR  H39  C32  C31  109.64  3.000
 5JR  C33  C32  C31  113.19  3.000
 5JR  H43  C33  H42  107.98  3.000
 5JR  H43  C33  H41  107.69  3.000
 5JR  H42  C33  H41  107.48  3.000
 5JR  H43  C33  C32  111.90  3.000
 5JR  H42  C33  C32  111.76  3.000
 5JR  H41  C33  C32  109.85  3.000
 5JR  H4   N5   C18  118.67  3.000
 5JR  H4   N5   C14  116.19  3.000
 5JR  C18  N5   C14  123.55  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
 5JR  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 5JR  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 5JR  CONST_03  C9   C12  N2   C2    180.00   0.0  0
 5JR  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 5JR  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 5JR  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 5JR  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 5JR  CONST_08  C10  N4   C14  N3      0.00   0.0  0
 5JR  CONST_09  C10  C9   C13  N3      0.00   0.0  0
 5JR  CONST_10  C13  N3   C14  N4      0.00   0.0  0
 5JR  CONST_11  C13  C9   C10  N4      0.00   0.0  0
 5JR  CONST_12  C14  N4   C10  C9      0.00   0.0  0
 5JR  CONST_13  C14  N3   C13  C9      0.00   0.0  0
 5JR  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 5JR  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 5JR  CONST_16  C19  C20  C15  C16     0.00   0.0  0
 5JR  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 5JR  CONST_18  C20  C15  C16  C17     0.00   0.0  0
 5JR  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 5JR  CONST_20  C4   C3   C2   N2    180.00   0.0  0
 5JR  CONST_21  C6   C1   C2   N2    180.00   0.0  0
 5JR  CONST_23  C2   N2   C11  N1    180.00   0.0  0
 5JR  CONST_24  C10  N1   C11  N2      0.00   0.0  0
 5JR  CONST_25  C2   C1   C6   O1    180.00   0.0  0
 5JR  CONST_26  C4   C5   C6   O1    180.00   0.0  0
 5JR  CONST_27  O2   C4   C3   C2    180.00   0.0  0
 5JR  CONST_28  C6   C5   C4   O2    180.00   0.0  0
 5JR  CONST_29  C20  C19  C18  N5    180.00   0.0  0
 5JR  CONST_30  C16  C17  C18  N5    180.00   0.0  0
 5JR  CONST_31  C10  N4   C14  N5    180.00   0.0  0
 5JR  CONST_32  C13  N3   C14  N5    180.00   0.0  0
 5JR  CONST_33  C15  C20  C19  N6    180.00   0.0  0
 5JR  CONST_34  C17  C18  C19  N6    180.00   0.0  0
 5JR  CONST_35  O3   C11  N2   C2      0.00   0.0  0
 5JR  CONST_36  C23  N1   C11  N2    180.00   0.0  0
 5JR  CONST_37  C10  N1   C11  O3    180.00   0.0  0
 5JR  CONST_39  H2   C3   C2   C1    180.00   0.0  0
 5JR  CONST_40  H3   C5   C6   C1    180.00   0.0  0
 5JR  CONST_41  H2   C3   C2   N2      0.00   0.0  0
 5JR  CONST_42  H1   C1   C2   N2      0.00   0.0  0
 5JR  CONST_43  H1   C1   C2   C3    180.00   0.0  0
 5JR  CONST_44  H3   C5   C4   C3    180.00   0.0  0
 5JR  CONST_45  H2   C3   C4   C5    180.00   0.0  0
 5JR  CONST_46  H1   C1   C6   C5    180.00   0.0  0
 5JR  CONST_47  H15  C13  C9   C10   180.00   0.0  0
 5JR  CONST_48  H15  C13  C9   C12     0.00   0.0  0
 5JR  CONST_49  H15  C13  N3   C14   180.00   0.0  0
 5JR  CONST_50  H18  C17  C16  C15   180.00   0.0  0
 5JR  CONST_51  H19  C20  C15  C16   180.00   0.0  0
 5JR  CONST_52  H16  C15  C16  C17   180.00   0.0  0
 5JR  CONST_53  H19  C20  C19  C18   180.00   0.0  0
 5JR  CONST_54  H17  C16  C17  C18   180.00   0.0  0
 5JR  CONST_55  H16  C15  C20  C19   180.00   0.0  0
 5JR  CONST_56  H18  C17  C18  C19   180.00   0.0  0
 5JR  CONST_57  H17  C16  C15  C20   180.00   0.0  0
 5JR  CONST_58  C29  N8   C31  O5      0.00   0.0  0
 5JR  CONST_59  C28  N8   C31  O5    180.00   0.0  0
 5JR  CONST_60  C32  C31  N8   C28     0.00   0.0  0
 5JR  CONST_61  C32  C31  N8   C29   180.00   0.0  0
 5JR  CONST_64  C23  N1   C11  O3      0.00   0.0  0
 5JR  CONST_67  C19  N6   C21  O4      0.00   0.0  0
 5JR  CONST_68  C22  C21  N6   C19   180.00   0.0  0
 5JR  CONST_69  H5   N6   C21  O4    180.00   0.0  0
 5JR  CONST_70  H5   N6   C21  C22     0.00   0.0  0
 5JR  Var_01    C11  N2   C2   C1     95.74  30.0  2
 5JR  Var_02    C12  N2   C2   C1    -98.34  30.0  2
 5JR  Var_03    C11  N2   C2   C3    -86.54  30.0  2
 5JR  Var_04    C12  N2   C2   C3     79.38  30.0  2
 5JR  Var_05    N8   C28  C27  N7     54.61  30.0  1
 5JR  Var_06    N8   C29  C30  N7     57.23  30.0  1
 5JR  Var_07    C29  C30  N7   C27    -7.72  30.0  1
 5JR  Var_08    C29  N8   C28  C27    -2.76  30.0  1
 5JR  Var_09    C30  N7   C27  C28   -48.13  30.0  1
 5JR  Var_10    C30  C29  N8   C28   -50.71  30.0  1
 5JR  Var_11    C18  N5   C14  N3    178.87  30.0  3
 5JR  Var_12    C18  N5   C14  N4     -1.01  30.0  3
 5JR  Var_13    C19  C18  N5   C14    70.55  30.0  2
 5JR  Var_14    C17  C18  N5   C14  -110.88  30.0  2
 5JR  Var_15    C28  C27  N7   C25    85.01  30.0  1
 5JR  Var_16    C29  C30  N7   C25  -138.67  30.0  1
 5JR  Var_17    C31  N8   C28  C27  -173.41  30.0  1
 5JR  Var_18    C31  N8   C29  C30   120.18  30.0  1
 5JR  Var_19    H13  C12  N2   C2     45.03  30.0  1
 5JR  Var_20    H14  C12  N2   C2    -71.62  30.0  1
 5JR  Var_21    H33  C28  C27  N7    176.26  30.0  1
 5JR  Var_22    H34  C28  C27  N7    -66.55  30.0  1
 5JR  Var_23    H35  C29  C30  N7    176.52  30.0  1
 5JR  Var_24    H36  C29  C30  N7    -65.72  30.0  1
 5JR  Var_25    H37  C30  C29  N8    -64.92  30.0  1
 5JR  Var_26    H38  C30  C29  N8   -179.84  30.0  1
 5JR  Var_27    H31  C27  C28  N8    -69.08  30.0  1
 5JR  Var_28    H32  C27  C28  N8    176.04  30.0  1
 5JR  Var_29    H13  C12  C9   C10   141.42  30.0  1
 5JR  Var_30    H14  C12  C9   C10  -100.00  30.0  1
 5JR  Var_31    H13  C12  N2   C11  -150.22  30.0  1
 5JR  Var_32    H14  C12  N2   C11    93.12  30.0  1
 5JR  Var_33    H13  C12  C9   C13   -41.16  30.0  1
 5JR  Var_34    H14  C12  C9   C13    77.43  30.0  1
 5JR  Var_35    H37  C30  N7   C27   111.38  30.0  1
 5JR  Var_36    H38  C30  N7   C27  -129.54  30.0  1
 5JR  Var_37    H35  C29  N8   C28  -170.07  30.0  1
 5JR  Var_38    H36  C29  N8   C28    72.74  30.0  1
 5JR  Var_39    H33  C28  N8   C29  -123.47  30.0  1
 5JR  Var_40    H34  C28  N8   C29   117.81  30.0  1
 5JR  Var_41    H31  C27  N7   C30    75.17  30.0  1
 5JR  Var_42    H32  C27  N7   C30  -169.20  30.0  1
 5JR  Var_43    C8   O1   C6   C1    179.81  30.0  2
 5JR  Var_44    C7   O2   C4   C3    178.48  30.0  2
 5JR  Var_45    C7   O2   C4   C5     -1.39  30.0  2
 5JR  Var_46    C8   O1   C6   C5     -0.26  30.0  2
 5JR  Var_47    C24  C23  N1   C10    75.41  30.0  2
 5JR  Var_48    C24  C23  N1   C11   -97.74  30.0  2
 5JR  Var_49    C27  N7   C25  C24   179.83  30.0  1
 5JR  Var_50    C30  N7   C25  C24   -48.95  30.0  1
 5JR  Var_51    H4   N5   C14  N3     13.51  30.0  3
 5JR  Var_52    H4   N5   C14  N4   -166.37  30.0  3
 5JR  Var_53    H22  C23  N1   C10   -45.26  30.0  2
 5JR  Var_54    H23  C23  N1   C10  -159.86  30.0  2
 5JR  Var_55    H22  C23  N1   C11   141.59  30.0  2
 5JR  Var_56    H23  C23  N1   C11    26.99  30.0  2
 5JR  Var_57    H4   N5   C18  C17    54.14  30.0  2
 5JR  Var_58    H4   N5   C18  C19  -124.43  30.0  2
 5JR  Var_59    H31  C27  N7   C25  -151.69  30.0  1
 5JR  Var_60    H32  C27  N7   C25   -36.06  30.0  1
 5JR  Var_61    H37  C30  N7   C25   -19.57  30.0  1
 5JR  Var_62    H38  C30  N7   C25    99.51  30.0  1
 5JR  Var_63    H26  C25  N7   C27   -53.43  30.0  3
 5JR  Var_64    H27  C25  N7   C27    60.98  30.0  3
 5JR  Var_65    H26  C25  N7   C30    77.80  30.0  3
 5JR  Var_66    H27  C25  N7   C30  -167.79  30.0  3
 5JR  Var_67    H35  C29  N8   C31     0.82  30.0  1
 5JR  Var_68    H36  C29  N8   C31  -116.37  30.0  1
 5JR  Var_69    H33  C28  N8   C31    65.88  30.0  1
 5JR  Var_70    H34  C28  N8   C31   -52.84  30.0  1
 5JR  Var_71    C25  C24  C23  N1     55.39  30.0  2
 5JR  Var_72    C23  C24  C25  N7     97.79  30.0  1
 5JR  Var_73    C33  C32  C31  N8   -177.50  30.0  3
 5JR  Var_74    H24  C24  C23  N1    -66.67  30.0  2
 5JR  Var_75    H25  C24  C23  N1   -179.96  30.0  2
 5JR  Var_76    H6   C7   O2   C4   -178.80  30.0  3
 5JR  Var_77    H7   C7   O2   C4    -60.12  30.0  3
 5JR  Var_78    H8   C7   O2   C4     62.54  30.0  3
 5JR  Var_79    H10  C8   O1   C6   -179.46  30.0  3
 5JR  Var_80    H11  C8   O1   C6    -60.74  30.0  3
 5JR  Var_81    H12  C8   O1   C6     61.91  30.0  3
 5JR  Var_82    H24  C24  C25  N7   -140.45  30.0  1
 5JR  Var_83    H25  C24  C25  N7    -25.78  30.0  1
 5JR  Var_84    H39  C32  C31  N8    -53.98  30.0  3
 5JR  Var_85    H40  C32  C31  N8     60.48  30.0  3
 5JR  Var_86    C26  C22  C21  O4     76.01  30.0  3
 5JR  Var_87    C33  C32  C31  O5      2.74  30.0  3
 5JR  Var_88    C26  C22  C21  N6   -102.27  30.0  3
 5JR  Var_89    H20  C22  C21  O4   -161.45  30.0  3
 5JR  Var_90    H21  C22  C21  O4    -44.17  30.0  3
 5JR  Var_91    H39  C32  C31  O5    126.27  30.0  3
 5JR  Var_92    H40  C32  C31  O5   -119.27  30.0  3
 5JR  Var_93    H20  C22  C21  N6     20.27  30.0  3
 5JR  Var_94    H21  C22  C21  N6    137.55  30.0  3
 5JR  Var_95    H28  C26  C22  C21  -176.09  30.0  3
 5JR  Var_96    H29  C26  C22  C21   -56.49  30.0  3
 5JR  Var_97    H30  C26  C22  C21    64.51  30.0  3
 5JR  Var_98    H26  C25  C24  C23   -30.47  30.0  3
 5JR  Var_99    H27  C25  C24  C23  -144.07  30.0  3
 5JR  Var_100   H22  C23  C24  C25   175.56  30.0  3
 5JR  Var_101   H23  C23  C24  C25   -66.83  30.0  3
 5JR  Var_102   H41  C33  C32  C31   179.91  30.0  3
 5JR  Var_103   H42  C33  C32  C31   -60.89  30.0  3
 5JR  Var_104   H43  C33  C32  C31    60.36  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
 5JR  plan-1  C1   0.020
 5JR  plan-1  O1   0.020
 5JR  plan-1  C2   0.020
 5JR  plan-1  N2   0.020
 5JR  plan-1  O2   0.020
 5JR  plan-1  C3   0.020
 5JR  plan-1  C4   0.020
 5JR  plan-1  C5   0.020
 5JR  plan-1  C6   0.020
 5JR  plan-1  H1   0.020
 5JR  plan-1  H2   0.020
 5JR  plan-1  H3   0.020
 5JR  plan-2  N6   0.020
 5JR  plan-2  C15  0.020
 5JR  plan-2  C16  0.020
 5JR  plan-2  C17  0.020
 5JR  plan-2  C18  0.020
 5JR  plan-2  C19  0.020
 5JR  plan-2  C20  0.020
 5JR  plan-2  H16  0.020
 5JR  plan-2  H17  0.020
 5JR  plan-2  H18  0.020
 5JR  plan-2  H19  0.020
 5JR  plan-2  N5   0.020
 5JR  plan-3  O4   0.020
 5JR  plan-3  N6   0.020
 5JR  plan-3  C19  0.020
 5JR  plan-3  C21  0.020
 5JR  plan-3  C22  0.020
 5JR  plan-3  H5   0.020
 5JR  plan-4  O5   0.020
 5JR  plan-4  N8   0.020
 5JR  plan-4  C28  0.020
 5JR  plan-4  C29  0.020
 5JR  plan-4  C31  0.020
 5JR  plan-4  C32  0.020
 5JR  plan-5  N1   0.020
 5JR  plan-5  C2   0.020
 5JR  plan-5  N2   0.020
 5JR  plan-5  N3   0.020
 5JR  plan-5  N4   0.020
 5JR  plan-5  C9   0.020
 5JR  plan-5  C10  0.020
 5JR  plan-5  C11  0.020
 5JR  plan-5  C12  0.020
 5JR  plan-5  C13  0.020
 5JR  plan-5  C14  0.020
 5JR  plan-5  C23  0.020
 5JR  plan-5  H15  0.020
 5JR  plan-5  O3   0.020
 5JR  plan-5  N5   0.020

