# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:43:12 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)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
 R85  R85  5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine  ligand  80  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R85
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
 R85  C1   C   CR15  0   0.019  -2.8454  49.8795  -18.4613
 R85  C2   C   CR5   0  -0.155  -1.7691  49.4771  -17.6938
 R85  C3   C   CR15  0  -0.091  -2.0081  48.1011  -17.5008
 R85  N6   N   N     0  -0.508   0.7501  52.0961  -20.8743
 R85  C7   C   CR6   0   0.352   1.6967  51.7721  -16.7535
 R85  C8   C   CR16  0  -0.493   1.1889  50.8955  -15.8108
 R85  C9   C   CR6   0   0.311   0.0245  50.1497  -16.0428
 R85  C10  C   CH2   0  -0.290  -1.8607  49.4173  -14.6449
 R85  C11  C   CH2   0  -0.479  -1.9750  49.5813  -13.1360
 R85  C12  C   CH1   0  -0.056  -1.4609  48.3189  -12.4233
 R85  C13  C   CH2   0  -0.488  -0.2132  47.7920  -13.1605
 R85  C14  C   CH2   0  -0.315   0.4509  48.8535  -14.0215
 R85  C19  C   CR16  0   0.005   2.0075  54.1598  -22.0598
 R85  C20  C   CR6   0  -0.247   1.2845  53.2887  -22.8436
 R85  C21  C   CR6   0   0.632   0.6446  52.2193  -22.1888
 R85  C22  C   CR6   0   0.302  -0.7466  50.2025  -22.3418
 R85  C24  C   CR16  0  -0.253  -0.7170  48.1738  -21.0468
 R85  C27  C   CR6   0  -0.241  -2.0852  49.9604  -22.6847
 R85  CL   CL  CL    0  -0.121   1.1733  53.5022  -24.5536
 R85  N5   N   N     0  -0.482   2.1116  54.0357  -20.7469
 R85  N7   N   NH1   0  -0.788  -0.0951  51.3235  -22.8811
 R85  P    P   P     0   1.052  -2.9514  51.1593  -23.7399
 R85  C28  C   CH3   0  -0.918  -4.5283  50.4187  -24.2120
 R85  C29  C   CH3   0  -0.891  -3.3838  52.5352  -22.6446
 R85  O1   O   O     0  -0.726  -2.1029  51.5669  -24.9215
 R85  C26  C   CR16  0  -0.279  -2.7093  48.8070  -22.2143
 R85  C25  C   CR16  0  -0.226  -2.0356  47.9172  -21.3943
 R85  C23  C   CR16  0  -0.262  -0.0699  49.3014  -21.5243
 R85  C18  C   CR6   0   0.592   1.4630  52.9953  -20.2085
 R85  C6   C   CR6   0   0.260   1.0322  51.9567  -17.9776
 R85  C5   C   CR16  0  -0.392  -0.1137  51.2116  -18.2082
 R85  O    O   O2    0  -0.479   2.8095  52.5134  -16.5728
 R85  C17  C   CH3   0  -0.434   3.5066  52.4171  -15.3482
 R85  N2   N   NT    0  -0.517  -0.4624  49.2873  -15.0642
 R85  C4   C   CR6   0   0.036  -0.6183  50.2920  -17.2856
 R85  N1   N   N     0  -0.286  -3.1220  47.7098  -18.0920
 R85  N    N   NR5   0  -0.259  -3.6156  48.7990  -18.6701
 R85  C    C   CH3   0  -0.514  -4.8785  48.7472  -19.3630
 R85  H1   H   HCR5  0   0.283  -3.1086  50.8470  -18.8600
 R85  H2   H   HCR5  0   0.251  -1.4022  47.3920  -16.9573
 R85  H3   H   HCR6  0   0.288   1.6903  50.8045  -14.8588
 R85  H4   H   HCH2  0   0.243  -2.3084  50.2776  -15.1425
 R85  H5   H   HCH2  0   0.219  -2.4448  48.5434  -14.9546
 R85  H6   H   HCH2  0   0.232  -1.4200  50.4715  -12.8258
 R85  H7   H   HCH2  0   0.244  -3.0213  49.7641  -12.8824
 R85  H8   H   HCH1  0   0.234  -2.2423  47.5587  -12.5271
 R85  H9   H   HCH2  0   0.246  -0.4970  46.9547  -13.8025
 R85  H10  H   HCH2  0   0.249   0.5099  47.3908  -12.4480
 R85  H11  H   HCH2  0   0.246   1.3482  48.4426  -14.4904
 R85  H12  H   HCH2  0   0.212   0.7878  49.6812  -13.3801
 R85  H13  H   HCH3  0   0.229  -2.2781  48.6013   -9.1861
 R85  H14  H   HCH3  0   0.193  -2.9009  49.6884  -10.4286
 R85  H15  H   HCH3  0   0.227  -3.2152  47.9502  -10.5294
 R85  H16  H   HCH3  0   0.233  -0.0421  49.3223   -9.5287
 R85  H17  H   HCH3  0   0.235   0.7379  49.1574  -11.0906
 R85  H18  H   HCH3  0   0.193  -0.4472  50.4438  -10.8257
 R85  H19  H   HCR6  0   0.285   2.5253  54.9959  -22.5184
 R85  H20  H   HCR6  0   0.262  -0.1795  47.4831  -20.4107
 R85  H21  H   HNH1  0   0.409  -0.3632  51.5692  -23.8293
 R85  H22  H   HCH3  0   0.277  -5.1617  50.2166  -23.3494
 R85  H23  H   HCH3  0   0.291  -5.0471  51.1271  -24.8584
 R85  H24  H   HCH3  0   0.284  -4.3690  49.4954  -24.7675
 R85  H25  H   HCH3  0   0.279  -2.4812  53.0133  -22.2657
 R85  H26  H   HCH3  0   0.275  -3.9627  53.2730  -23.2007
 R85  H27  H   HCH3  0   0.273  -3.9764  52.1840  -21.8002
 R85  H28  H   HCR6  0   0.268  -3.7376  48.5994  -22.4796
 R85  H29  H   HCR6  0   0.259  -2.5367  47.0312  -21.0294
 R85  H30  H   HCR6  0   0.268   0.9657  49.4761  -21.2703
 R85  H31  H   HNH1  0   0.401   2.1861  53.5837  -18.4551
 R85  H32  H   HCR6  0   0.269  -0.6084  51.3015  -19.1622
 R85  H33  H   HCH3  0   0.261   4.3562  53.0913  -15.4237
 R85  H34  H   HCH3  0   0.229   2.8881  52.7233  -14.5003
 R85  H35  H   HCH3  0   0.229   3.8765  51.4045  -15.1685
 R85  H37  H   HCH3  0   0.258  -4.9104  47.8712  -20.0065
 R85  H38  H   HCH3  0   0.258  -5.7094  48.7023  -18.6595
 R85  H39  H   HCH3  0   0.256  -4.9837  49.6369  -19.9784
 R85  N4   N   NH1   0  -0.757   1.5714  52.8961  -18.8625
 R85  N3   N   NT    0  -0.411  -1.2388  48.4523  -10.9888
 R85  C15  C   CH3   0  -0.519  -2.4633  48.6937  -10.2581
 R85  C16  C   CH3   0  -0.531  -0.2092  49.3930  -10.6050

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
 R85  C28  P    single    1.805  0.020  1.805
 R85  O1   P    double    1.511  0.020  1.511
 R85  CL   C20  single    1.727  0.020  1.727
 R85  P    C29  single    1.811  0.020  1.811
 R85  P    C27  single    1.817  0.020  1.817
 R85  C27  C26  aromatic  1.393  0.020  1.393
 R85  C27  C22  aromatic  1.403  0.020  1.403
 R85  C20  C19  aromatic  1.377  0.020  1.377
 R85  C20  C21  aromatic  1.408  0.020  1.408
 R85  N7   C22  single    1.404  0.020  1.404
 R85  N7   C21  single    1.352  0.020  1.352
 R85  C26  C25  aromatic  1.385  0.020  1.385
 R85  C22  C23  aromatic  1.392  0.020  1.392
 R85  C19  N5   aromatic  1.323  0.020  1.323
 R85  C21  N6   aromatic  1.324  0.020  1.324
 R85  C25  C24  aromatic  1.388  0.020  1.388
 R85  C23  C24  aromatic  1.385  0.020  1.385
 R85  N5   C18  aromatic  1.339  0.020  1.339
 R85  N6   C18  aromatic  1.327  0.020  1.327
 R85  C18  N4   single    1.354  0.020  1.354
 R85  C    N    single    1.441  0.020  1.441
 R85  N4   C6   single    1.399  0.020  1.399
 R85  C1   N    aromatic  1.343  0.020  1.343
 R85  C1   C2   aromatic  1.382  0.020  1.382
 R85  N    N1   aromatic  1.328  0.020  1.328
 R85  C5   C6   aromatic  1.386  0.020  1.386
 R85  C5   C4   aromatic  1.397  0.020  1.397
 R85  C6   C7   aromatic  1.405  0.020  1.405
 R85  C2   C4   single    1.468  0.020  1.468
 R85  C2   C3   aromatic  1.410  0.020  1.410
 R85  N1   C3   aromatic  1.320  0.020  1.320
 R85  C4   C9   aromatic  1.406  0.020  1.406
 R85  C7   O    single    1.349  0.020  1.349
 R85  C7   C8   aromatic  1.384  0.020  1.384
 R85  O    C17  single    1.412  0.020  1.412
 R85  C9   C8   aromatic  1.402  0.020  1.402
 R85  C9   N2   single    1.392  0.020  1.392
 R85  N2   C14  single    1.452  0.020  1.452
 R85  N2   C10  single    1.466  0.020  1.466
 R85  C14  C13  single    1.520  0.020  1.520
 R85  C10  C11  single    1.522  0.020  1.522
 R85  C13  C12  single    1.542  0.020  1.542
 R85  C11  C12  single    1.538  0.020  1.538
 R85  C12  N3   single    1.458  0.020  1.458
 R85  N3   C16  single    1.446  0.020  1.446
 R85  N3   C15  single    1.446  0.020  1.446
 R85  C1   H1   single    0.930  0.020  1.080
 R85  C3   H2   single    0.930  0.020  1.080
 R85  C8   H3   single    0.930  0.020  1.080
 R85  C10  H4   single    0.970  0.020  1.090
 R85  C10  H5   single    0.970  0.020  1.090
 R85  C11  H6   single    0.970  0.020  1.090
 R85  C11  H7   single    0.970  0.020  1.090
 R85  C12  H8   single    0.970  0.020  1.090
 R85  C13  H9   single    0.970  0.020  1.090
 R85  C13  H10  single    0.970  0.020  1.090
 R85  C14  H11  single    0.970  0.020  1.090
 R85  C14  H12  single    0.970  0.020  1.090
 R85  C15  H13  single    0.970  0.020  1.090
 R85  C15  H14  single    0.970  0.020  1.090
 R85  C15  H15  single    0.970  0.020  1.090
 R85  C16  H16  single    0.970  0.020  1.090
 R85  C16  H17  single    0.970  0.020  1.090
 R85  C16  H18  single    0.970  0.020  1.090
 R85  C19  H19  single    0.930  0.020  1.080
 R85  C24  H20  single    0.930  0.020  1.080
 R85  N7   H21  single    0.860  0.020  1.020
 R85  C28  H22  single    0.970  0.020  1.090
 R85  C28  H23  single    0.970  0.020  1.090
 R85  C28  H24  single    0.970  0.020  1.090
 R85  C29  H25  single    0.970  0.020  1.090
 R85  C29  H26  single    0.970  0.020  1.090
 R85  C29  H27  single    0.970  0.020  1.090
 R85  C26  H28  single    0.930  0.020  1.080
 R85  C25  H29  single    0.930  0.020  1.080
 R85  C23  H30  single    0.930  0.020  1.080
 R85  N4   H31  single    0.860  0.020  1.020
 R85  C5   H32  single    0.930  0.020  1.080
 R85  C17  H33  single    0.970  0.020  1.090
 R85  C17  H34  single    0.970  0.020  1.090
 R85  C17  H35  single    0.970  0.020  1.090
 R85  C    H37  single    0.970  0.020  1.090
 R85  C    H38  single    0.970  0.020  1.090
 R85  C    H39  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
 R85  H1   C1   N    121.60  3.000
 R85  H1   C1   C2   131.02  3.000
 R85  N    C1   C2   107.38  3.000
 R85  C4   C2   C3   129.54  3.000
 R85  C3   C2   C1   103.19  3.000
 R85  C4   C2   C1   127.12  3.000
 R85  H2   C3   N1   120.28  3.000
 R85  H2   C3   C2   127.94  3.000
 R85  N1   C3   C2   111.78  3.000
 R85  C18  N6   C21  118.55  3.000
 R85  O    C7   C6   115.75  3.000
 R85  O    C7   C8   124.02  3.000
 R85  C6   C7   C8   120.21  3.000
 R85  H3   C8   C9   119.12  3.000
 R85  H3   C8   C7   118.92  3.000
 R85  C9   C8   C7   121.94  3.000
 R85  C4   C9   N2   121.60  3.000
 R85  N2   C9   C8   120.24  3.000
 R85  C4   C9   C8   118.16  3.000
 R85  H5   C10  H4   106.34  3.000
 R85  H5   C10  N2   110.92  3.000
 R85  H4   C10  N2   109.35  3.000
 R85  H5   C10  C11  109.03  3.000
 R85  H4   C10  C11  109.67  3.000
 R85  N2   C10  C11  111.40  3.000
 R85  H7   C11  H6   106.50  3.000
 R85  H7   C11  C12  110.49  3.000
 R85  H6   C11  C12  111.52  3.000
 R85  H7   C11  C10  108.68  3.000
 R85  H6   C11  C10  109.31  3.000
 R85  C12  C11  C10  110.23  3.000
 R85  H8   C12  N3   105.39  3.000
 R85  H8   C12  C13  107.15  3.000
 R85  N3   C12  C13  112.24  3.000
 R85  H8   C12  C11  106.70  3.000
 R85  N3   C12  C11  115.58  3.000
 R85  C13  C12  C11  109.23  3.000
 R85  H10  C13  H9   105.90  3.000
 R85  H10  C13  C14  109.70  3.000
 R85  H9   C13  C14  108.42  3.000
 R85  H10  C13  C12  110.46  3.000
 R85  H9   C13  C12  109.42  3.000
 R85  C14  C13  C12  112.69  3.000
 R85  H12  C14  H11  106.36  3.000
 R85  H12  C14  N2   112.74  3.000
 R85  H11  C14  N2   108.70  3.000
 R85  H12  C14  C13  109.21  3.000
 R85  H11  C14  C13  109.83  3.000
 R85  N2   C14  C13  109.92  3.000
 R85  H19  C19  N5   117.01  3.000
 R85  H19  C19  C20  119.83  3.000
 R85  N5   C19  C20  123.16  3.000
 R85  CL   C20  C21  121.68  3.000
 R85  C21  C20  C19  117.03  3.000
 R85  CL   C20  C19  121.28  3.000
 R85  N7   C21  C20  120.91  3.000
 R85  N7   C21  N6   119.34  3.000
 R85  C20  C21  N6   119.74  3.000
 R85  C23  C22  N7   121.11  3.000
 R85  C23  C22  C27  119.71  3.000
 R85  N7   C22  C27  119.12  3.000
 R85  H20  C24  C23  119.36  3.000
 R85  H20  C24  C25  120.09  3.000
 R85  C23  C24  C25  120.55  3.000
 R85  C26  C27  P    121.92  3.000
 R85  C26  C27  C22  119.20  3.000
 R85  P    C27  C22  118.88  3.000
 R85  C18  N5   C19  115.71  3.000
 R85  H21  N7   C22  115.42  3.000
 R85  H21  N7   C21  117.53  3.000
 R85  C22  N7   C21  125.87  3.000
 R85  O1   P    C29  113.71  3.000
 R85  C29  P    C28  105.15  3.000
 R85  O1   P    C28  113.38  3.000
 R85  C29  P    C27  105.30  3.000
 R85  O1   P    C27  111.38  3.000
 R85  C28  P    C27  107.32  3.000
 R85  H24  C28  H23  108.54  3.000
 R85  H24  C28  H22  109.37  3.000
 R85  H23  C28  H22  108.26  3.000
 R85  H24  C28  P    110.70  3.000
 R85  H23  C28  P    107.71  3.000
 R85  H22  C28  P    112.15  3.000
 R85  H27  C29  H26  108.94  3.000
 R85  H27  C29  H25  108.81  3.000
 R85  H26  C29  H25  108.68  3.000
 R85  H27  C29  P    110.71  3.000
 R85  H26  C29  P    109.41  3.000
 R85  H25  C29  P    110.24  3.000
 R85  H28  C26  C25  118.96  3.000
 R85  H28  C26  C27  120.12  3.000
 R85  C25  C26  C27  120.92  3.000
 R85  H29  C25  C26  120.06  3.000
 R85  H29  C25  C24  120.49  3.000
 R85  C26  C25  C24  119.45  3.000
 R85  H30  C23  C24  119.89  3.000
 R85  H30  C23  C22  119.95  3.000
 R85  C24  C23  C22  120.15  3.000
 R85  N4   C18  N5   114.70  3.000
 R85  N4   C18  N6   119.49  3.000
 R85  N5   C18  N6   125.81  3.000
 R85  C5   C6   N4   125.06  3.000
 R85  C5   C6   C7   117.72  3.000
 R85  N4   C6   C7   117.21  3.000
 R85  H32  C5   C4   118.26  3.000
 R85  H32  C5   C6   118.78  3.000
 R85  C4   C5   C6   122.86  3.000
 R85  C17  O    C7   119.06  3.000
 R85  H35  C17  H34  108.87  3.000
 R85  H35  C17  H33  108.75  3.000
 R85  H34  C17  H33  108.80  3.000
 R85  H35  C17  O    111.89  3.000
 R85  H34  C17  O    111.97  3.000
 R85  H33  C17  O    106.45  3.000
 R85  C14  N2   C10  114.90  3.000
 R85  C10  N2   C9   118.67  3.000
 R85  C14  N2   C9   118.02  3.000
 R85  C5   C4   C9   119.02  3.000
 R85  C9   C4   C2   123.22  3.000
 R85  C5   C4   C2   117.71  3.000
 R85  N    N1   C3   105.39  3.000
 R85  C    N    N1   120.35  3.000
 R85  N1   N    C1   112.27  3.000
 R85  C    N    C1   127.30  3.000
 R85  H39  C    H38  108.99  3.000
 R85  H39  C    H37  108.75  3.000
 R85  H38  C    H37  109.06  3.000
 R85  H39  C    N    109.13  3.000
 R85  H38  C    N    111.05  3.000
 R85  H37  C    N    109.82  3.000
 R85  H31  N4   C6   115.94  3.000
 R85  H31  N4   C18  113.61  3.000
 R85  C6   N4   C18  130.34  3.000
 R85  C16  N3   C15  111.11  3.000
 R85  C15  N3   C12  112.55  3.000
 R85  C16  N3   C12  115.41  3.000
 R85  H15  C15  H14  107.66  3.000
 R85  H15  C15  H13  107.65  3.000
 R85  H14  C15  H13  107.23  3.000
 R85  H15  C15  N3   110.11  3.000
 R85  H14  C15  N3   114.17  3.000
 R85  H13  C15  N3   109.77  3.000
 R85  H18  C16  H17  107.76  3.000
 R85  H18  C16  H16  107.02  3.000
 R85  H17  C16  H16  107.00  3.000
 R85  H18  C16  N3   114.46  3.000
 R85  H17  C16  N3   111.09  3.000
 R85  H16  C16  N3   109.18  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
 R85  CONST_01  C3   N1   N    C1      0.00   0.0  0
 R85  CONST_04  N1   C3   C2   C1      0.00   0.0  0
 R85  CONST_05  N1   N    C1   C2      0.00   0.0  0
 R85  CONST_06  C6   C5   C4   C2    180.00   0.0  0
 R85  CONST_07  C8   C9   C4   C2    180.00   0.0  0
 R85  CONST_08  N    N1   C3   C2      0.00   0.0  0
 R85  CONST_09  N    C1   C2   C3      0.00   0.0  0
 R85  CONST_12  C19  C20  C21  N6      0.00   0.0  0
 R85  CONST_13  C19  N5   C18  N6      0.00   0.0  0
 R85  CONST_14  C4   C5   C6   C7      0.00   0.0  0
 R85  CONST_15  C4   C9   C8   C7      0.00   0.0  0
 R85  CONST_16  C5   C6   C7   C8      0.00   0.0  0
 R85  CONST_17  C5   C4   C9   C8      0.00   0.0  0
 R85  CONST_18  C6   C5   C4   C9      0.00   0.0  0
 R85  CONST_19  C6   C7   C8   C9      0.00   0.0  0
 R85  CONST_20  C18  N5   C19  C20     0.00   0.0  0
 R85  CONST_21  C18  N6   C21  C20     0.00   0.0  0
 R85  CONST_22  N5   C19  C20  C21     0.00   0.0  0
 R85  CONST_23  N5   C18  N6   C21     0.00   0.0  0
 R85  CONST_24  C25  C26  C27  C22     0.00   0.0  0
 R85  CONST_25  C25  C24  C23  C22     0.00   0.0  0
 R85  CONST_26  C27  C26  C25  C24     0.00   0.0  0
 R85  CONST_27  C27  C22  C23  C24     0.00   0.0  0
 R85  CONST_28  C23  C22  C27  C26     0.00   0.0  0
 R85  CONST_29  C23  C24  C25  C26     0.00   0.0  0
 R85  CONST_30  N    C1   C2   C4    180.00   0.0  0
 R85  CONST_31  N1   C3   C2   C4    180.00   0.0  0
 R85  CONST_32  N2   C9   C4   C2      0.00   0.0  0
 R85  CONST_33  N2   C9   C8   C7    180.00   0.0  0
 R85  CONST_34  N2   C9   C4   C5    180.00   0.0  0
 R85  CONST_35  C    N    C1   C2    180.00   0.0  0
 R85  CONST_36  C    N    N1   C3    180.00   0.0  0
 R85  CONST_37  CL   C20  C21  N6    180.00   0.0  0
 R85  CONST_38  N4   C6   C7   C8    180.00   0.0  0
 R85  CONST_39  O    C7   C8   C9    180.00   0.0  0
 R85  CONST_40  N7   C21  C20  C19   180.00   0.0  0
 R85  CONST_41  N4   C18  N5   C19   180.00   0.0  0
 R85  CONST_42  N4   C18  N6   C21   180.00   0.0  0
 R85  CONST_43  N7   C22  C23  C24   180.00   0.0  0
 R85  CONST_44  N5   C19  C20  CL    180.00   0.0  0
 R85  CONST_45  C26  C27  C22  N7    180.00   0.0  0
 R85  CONST_46  C18  N6   C21  N7    180.00   0.0  0
 R85  CONST_47  C25  C26  C27  P     180.00   0.0  0
 R85  CONST_48  C23  C22  C27  P     180.00   0.0  0
 R85  CONST_49  C4   C5   C6   N4    180.00   0.0  0
 R85  CONST_50  O    C7   C6   C5    180.00   0.0  0
 R85  CONST_51  H2   C3   C2   C1    180.00   0.0  0
 R85  CONST_52  H32  C5   C4   C2      0.00   0.0  0
 R85  CONST_53  H1   C1   C2   C3    180.00   0.0  0
 R85  CONST_54  H19  C19  C20  C21   180.00   0.0  0
 R85  CONST_55  H28  C26  C27  C22   180.00   0.0  0
 R85  CONST_56  H20  C24  C23  C22   180.00   0.0  0
 R85  CONST_57  H29  C25  C26  C27   180.00   0.0  0
 R85  CONST_58  H30  C23  C22  C27   180.00   0.0  0
 R85  CONST_59  H3   C8   C7   C6    180.00   0.0  0
 R85  Var_01    C14  N2   C9   C8    -19.56  30.0  2
 R85  Var_02    C13  C14  N2   C9   -172.97  30.0  1
 R85  Var_03    C11  C10  N2   C9   -126.10  30.0  1
 R85  Var_04    N2   C14  C13  C12   -62.61  30.0  1
 R85  Var_05    N2   C10  C11  C12   -63.83  30.0  1
 R85  Var_06    C22  N7   C21  N6     -2.75  30.0  2
 R85  Var_07    C6   N4   C18  N6     -0.12  30.0  2
 R85  Var_08    C18  N4   C6   C7    155.66  30.0  2
 R85  Var_09    C27  C22  N7   C21   132.28  30.0  2
 R85  Var_10    C28  P    C27  C22   170.55  30.0  2
 R85  Var_11    H37  C    N    C1    137.45  30.0  2
 R85  Var_12    H33  C17  O    C7   -179.98  30.0  3
 R85  Var_13    H16  C16  N3   C12  -173.03  30.0  3
 R85  Var_14    H13  C15  N3   C12   169.52  30.0  3
 R85  Var_15    H22  C28  P    C27    61.84  30.0  3
 R85  Var_16    H25  C29  P    C27    63.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R85  chir_01  C12  C13  C11  N3  positiv

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
 R85  plan-1  C1   0.020
 R85  plan-1  C2   0.020
 R85  plan-1  C3   0.020
 R85  plan-1  C4   0.020
 R85  plan-1  N1   0.020
 R85  plan-1  N    0.020
 R85  plan-1  C    0.020
 R85  plan-1  H1   0.020
 R85  plan-1  H2   0.020
 R85  plan-2  N6   0.020
 R85  plan-2  C19  0.020
 R85  plan-2  C20  0.020
 R85  plan-2  C21  0.020
 R85  plan-2  CL   0.020
 R85  plan-2  N5   0.020
 R85  plan-2  N7   0.020
 R85  plan-2  C18  0.020
 R85  plan-2  H19  0.020
 R85  plan-2  N4   0.020
 R85  plan-3  C22  0.020
 R85  plan-3  C24  0.020
 R85  plan-3  C27  0.020
 R85  plan-3  N7   0.020
 R85  plan-3  P    0.020
 R85  plan-3  C26  0.020
 R85  plan-3  C25  0.020
 R85  plan-3  C23  0.020
 R85  plan-3  H20  0.020
 R85  plan-3  H28  0.020
 R85  plan-3  H29  0.020
 R85  plan-3  H30  0.020
 R85  plan-4  C2   0.020
 R85  plan-4  C7   0.020
 R85  plan-4  C8   0.020
 R85  plan-4  C9   0.020
 R85  plan-4  C6   0.020
 R85  plan-4  C5   0.020
 R85  plan-4  O    0.020
 R85  plan-4  N2   0.020
 R85  plan-4  C4   0.020
 R85  plan-4  H3   0.020
 R85  plan-4  H32  0.020
 R85  plan-4  N4   0.020

