# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:59:00 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
#
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
 R86  R86  2-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide  ligand  72  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R86
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
 R86  C48   C  CH3   0  -0.435   5.4074   3.3707  10.9795
 R86  O47   O  O2    0  -0.474   5.1276   1.9998  10.7845
 R86  C44   C  CR6   0   0.361   4.4662   1.6341   9.6663
 R86  C45   C  CR16  0  -0.368   4.0628   2.5136   8.6665
 R86  C46   C  CR16  0  -0.287   3.3843   2.0267   7.5543
 R86  C43   C  CR16  0  -0.329   4.1837   0.2730   9.5302
 R86  C42   C  CR16  0  -0.290   3.5080  -0.1886   8.4161
 R86  C41   C  CR6   0   0.130   3.0925   0.6787   7.4045
 R86  C38   C  CH2   0  -0.523   2.3329   0.1730   6.2135
 R86  C37   C  CH2   0  -0.280   0.8837  -0.1786   6.5571
 R86  N35   N  NH1   0  -0.626   0.1361  -0.6154   5.3993
 R86  C33   C  C     0   0.543   0.1700  -1.8710   4.9288
 R86  O34   O  O     0  -0.500   0.7927  -2.7730   5.4763
 R86  C32   C  CH2   0  -0.570  -0.6125  -2.1134   3.6578
 R86  C25   C  CH1   0  -0.116   0.2824  -2.7110   2.5635
 R86  C26   C  CH2   0  -0.329   1.4444  -1.8018   2.1871
 R86  N24   N  NT    0  -0.470  -0.4948  -3.0231   1.3675
 R86  C27   C  C     0   0.591  -1.1711  -4.1961   1.3180
 R86  O28   O  O     0  -0.500  -1.1758  -4.9602   2.2749
 R86  C29   C  CH1   0  -0.405  -1.9697  -4.5172   0.0634
 R86  C31   C  CH3   0  -0.640  -2.0928  -6.0230  -0.1291
 R86  C30   C  CH3   0  -0.651  -3.3534  -3.8684   0.1821
 R86  C23   C  CH2   0  -0.333  -0.3806  -2.0895   0.2585
 R86  C22   C  CH2   0  -0.314  -0.2014  -0.6639   0.7454
 R86  N21   N  NT    0  -0.499   0.9570  -0.5616   1.6136
 R86  C13   C  CR6   0   0.603   1.5325   0.6241   1.8765
 R86  N12   N  N     0  -0.513   2.6623   0.6210   2.5924
 R86  C14   C  CR16  0  -0.463   0.9897   1.8459   1.4251
 R86  C15   C  CR6   0   0.292   1.6652   3.0000   1.7519
 R86  C17   C  CH3   0  -0.721   1.1691   4.3434   1.3284
 R86  N16   N  N     0  -0.492   2.7957   2.9809   2.4751
 R86  C11   C  CR6   0   0.622   3.2075   1.7890   2.8449
 R86  N3    N  NR5   0  -0.528   4.3842   1.7551   3.6070
 R86  C4    C  CR15  0  -0.089   5.0421   0.6342   4.0583
 R86  C5    C  CR15  0  -0.200   6.1103   1.1014   4.7542
 R86  NFE   N  N     0  -0.446   6.1284   2.4743   4.7444
 R86  C2    C  CR15  0   0.112   5.0877   2.8347   4.0542
 R86  H481  H  HCH3  0   0.226   6.0653   3.7699  10.2026
 R86  H482  H  HCH3  0   0.258   5.9126   3.4513  11.9391
 R86  H483  H  HCH3  0   0.226   4.4957   3.9736  11.0103
 R86  H45   H  HCR6  0   0.273   4.2676   3.5737   8.7307
 R86  H46   H  HCR6  0   0.239   3.0831   2.7265   6.7831
 R86  H43   H  HCR6  0   0.257   4.4998  -0.4170  10.3031
 R86  H42   H  HCR6  0   0.245   3.3032  -1.2501   8.3309
 R86  H381  H  HCH2  0   0.243   2.8220  -0.7094   5.7946
 R86  H382  H  HCH2  0   0.246   2.3298   0.9307   5.4299
 R86  H371  H  HCH2  0   0.245   0.8511  -0.9586   7.3188
 R86  H372  H  HCH2  0   0.255   0.3760   0.6939   6.9688
 R86  HN35  H  HNH1  0   0.399  -0.3600   0.0844   4.8730
 R86  H321  H  HCH2  0   0.289  -1.4041  -2.8306   3.8832
 R86  H322  H  HCH2  0   0.258  -1.1044  -1.2040   3.3082
 R86  H25   H  HCH1  0   0.281   0.7166  -3.6356   2.9458
 R86  H261  H  HCH2  0   0.292   2.0401  -1.5802   3.0700
 R86  H262  H  HCH2  0   0.271   2.1053  -2.3243   1.4882
 R86  H29   H  HCH1  0   0.263  -1.4673  -4.1110  -0.8172
 R86  H311  H  HCH3  0   0.225  -2.6280  -6.4907   0.6962
 R86  H312  H  HCH3  0   0.233  -1.1170  -6.5018  -0.2163
 R86  H313  H  HCH3  0   0.231  -2.6442  -6.2309  -1.0465
 R86  H301  H  HCH3  0   0.234  -3.2998  -2.7859   0.3052
 R86  H302  H  HCH3  0   0.234  -3.8939  -4.2721   1.0396
 R86  H303  H  HCH3  0   0.243  -3.9430  -4.0705  -0.7121
 R86  H231  H  HCH2  0   0.284  -1.2816  -2.0991  -0.3489
 R86  H232  H  HCH2  0   0.264   0.4532  -2.3585  -0.3974
 R86  H221  H  HCH2  0   0.280  -0.0706  -0.0361  -0.1376
 R86  H222  H  HCH2  0   0.255  -1.1098  -0.3243   1.2543
 R86  H14   H  HCR6  0   0.283   0.0757   1.8956   0.8534
 R86  H171  H  HCH3  0   0.258   1.9613   4.8998   0.8273
 R86  H172  H  HCH3  0   0.249   0.3168   4.2678   0.6568
 R86  H173  H  HCH3  0   0.260   0.8681   4.9265   2.2003
 R86  H4    H  HCR5  0   0.297   4.6902  -0.3601   3.8507
 R86  H5    H  HCR5  0   0.254   6.8658   0.5257   5.2653
 R86  H2    H  HCR5  0   0.289   4.7826   3.8452   3.8370

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
 R86  C48  O47   single    1.413  0.020  1.413
 R86  C48  H481  single    0.970  0.020  1.090
 R86  C48  H482  single    0.970  0.020  1.090
 R86  C48  H483  single    0.970  0.020  1.090
 R86  O47  C44   single    1.350  0.020  1.350
 R86  C44  C45   aromatic  1.391  0.020  1.391
 R86  C44  C43   aromatic  1.397  0.020  1.397
 R86  C45  C46   aromatic  1.391  0.020  1.391
 R86  C45  H45   single    0.930  0.020  1.080
 R86  C46  C41   aromatic  1.387  0.020  1.387
 R86  C46  H46   single    0.930  0.020  1.080
 R86  C43  C42   aromatic  1.382  0.020  1.382
 R86  C43  H43   single    0.930  0.020  1.080
 R86  C42  C41   aromatic  1.396  0.020  1.396
 R86  C42  H42   single    0.930  0.020  1.080
 R86  C41  C38   single    1.500  0.020  1.500
 R86  C38  C37   single    1.530  0.020  1.530
 R86  C38  H381  single    0.970  0.020  1.090
 R86  C38  H382  single    0.970  0.020  1.090
 R86  C37  N35   single    1.446  0.020  1.446
 R86  C37  H371  single    0.970  0.020  1.090
 R86  C37  H372  single    0.970  0.020  1.090
 R86  N35  C33   single    1.341  0.020  1.341
 R86  N35  HN35  single    0.860  0.020  1.020
 R86  C33  C32   single    1.512  0.020  1.512
 R86  C33  O34   double    1.225  0.020  1.225
 R86  C32  C25   single    1.535  0.020  1.535
 R86  C32  H321  single    0.970  0.020  1.090
 R86  C32  H322  single    0.970  0.020  1.090
 R86  C25  C26   single    1.523  0.020  1.523
 R86  C25  N24   single    1.460  0.020  1.460
 R86  C25  H25   single    0.970  0.020  1.090
 R86  C26  N21   single    1.451  0.020  1.451
 R86  C26  H261  single    0.970  0.020  1.090
 R86  C26  H262  single    0.970  0.020  1.090
 R86  N24  C27   single    1.355  0.020  1.355
 R86  N24  C23   single    1.454  0.020  1.454
 R86  C27  O28   double    1.225  0.020  1.225
 R86  C27  C29   single    1.521  0.020  1.521
 R86  C29  C30   single    1.533  0.020  1.533
 R86  C29  C31   single    1.523  0.020  1.523
 R86  C29  H29   single    0.970  0.020  1.090
 R86  C31  H311  single    0.970  0.020  1.090
 R86  C31  H312  single    0.970  0.020  1.090
 R86  C31  H313  single    0.970  0.020  1.090
 R86  C30  H301  single    0.970  0.020  1.090
 R86  C30  H302  single    0.970  0.020  1.090
 R86  C30  H303  single    0.970  0.020  1.090
 R86  C23  C22   single    1.517  0.020  1.517
 R86  C23  H231  single    0.970  0.020  1.090
 R86  C23  H232  single    0.970  0.020  1.090
 R86  C22  N21   single    1.451  0.020  1.451
 R86  C22  H221  single    0.970  0.020  1.090
 R86  C22  H222  single    0.970  0.020  1.090
 R86  N21  C13   single    1.344  0.020  1.344
 R86  C13  C14   aromatic  1.411  0.020  1.411
 R86  C13  N12   aromatic  1.338  0.020  1.338
 R86  N12  C11   aromatic  1.313  0.020  1.313
 R86  C14  C15   aromatic  1.377  0.020  1.377
 R86  C14  H14   single    0.930  0.020  1.080
 R86  C15  C17   single    1.493  0.020  1.493
 R86  C15  N16   aromatic  1.342  0.020  1.342
 R86  C17  H171  single    0.970  0.020  1.090
 R86  C17  H172  single    0.970  0.020  1.090
 R86  C17  H173  single    0.970  0.020  1.090
 R86  N16  C11   aromatic  1.314  0.020  1.314
 R86  C11  N3    single    1.402  0.020  1.402
 R86  N3   C4    aromatic  1.376  0.020  1.376
 R86  N3   C2    aromatic  1.364  0.020  1.364
 R86  C4   C5    aromatic  1.358  0.020  1.358
 R86  C4   H4    single    0.930  0.020  1.080
 R86  C5   NFE   aromatic  1.373  0.020  1.373
 R86  C5   H5    single    0.930  0.020  1.080
 R86  NFE  C2    aromatic  1.300  0.020  1.300
 R86  C2   H2    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
 R86  H483  C48  H482  108.76  3.000
 R86  H483  C48  H481  108.68  3.000
 R86  H482  C48  H481  108.69  3.000
 R86  H483  C48  O47   111.95  3.000
 R86  H482  C48  O47   106.61  3.000
 R86  H481  C48  O47   112.05  3.000
 R86  C44   O47  C48   118.32  3.000
 R86  C43   C44  C45   119.17  3.000
 R86  C43   C44  O47   116.35  3.000
 R86  C45   C44  O47   124.48  3.000
 R86  H45   C45  C46   118.87  3.000
 R86  H45   C45  C44   121.47  3.000
 R86  C46   C45  C44   119.66  3.000
 R86  H46   C46  C41   119.47  3.000
 R86  H46   C46  C45   118.59  3.000
 R86  C41   C46  C45   121.94  3.000
 R86  H43   C43  C42   120.33  3.000
 R86  H43   C43  C44   119.48  3.000
 R86  C42   C43  C44   120.19  3.000
 R86  H42   C42  C41   119.68  3.000
 R86  H42   C42  C43   118.85  3.000
 R86  C41   C42  C43   121.48  3.000
 R86  C38   C41  C42   121.10  3.000
 R86  C38   C41  C46   121.31  3.000
 R86  C42   C41  C46   117.57  3.000
 R86  H382  C38  H381  106.68  3.000
 R86  H382  C38  C37   108.57  3.000
 R86  H381  C38  C37   108.93  3.000
 R86  H382  C38  C41   109.74  3.000
 R86  H381  C38  C41   110.49  3.000
 R86  C37   C38  C41   112.25  3.000
 R86  H372  C37  H371  107.14  3.000
 R86  H372  C37  N35   107.66  3.000
 R86  H371  C37  N35   109.13  3.000
 R86  H372  C37  C38   109.99  3.000
 R86  H371  C37  C38   110.45  3.000
 R86  N35   C37  C38   112.29  3.000
 R86  HN35  N35  C33   118.69  3.000
 R86  HN35  N35  C37   117.62  3.000
 R86  C33   N35  C37   123.41  3.000
 R86  C32   C33  O34   121.37  3.000
 R86  O34   C33  N35   123.05  3.000
 R86  C32   C33  N35   115.58  3.000
 R86  H322  C32  H321  106.66  3.000
 R86  H322  C32  C25   111.03  3.000
 R86  H321  C32  C25   108.31  3.000
 R86  H322  C32  C33   111.65  3.000
 R86  H321  C32  C33   107.88  3.000
 R86  C25   C32  C33   111.10  3.000
 R86  H25   C25  N24   108.53  3.000
 R86  H25   C25  C26   106.80  3.000
 R86  N24   C25  C26   109.35  3.000
 R86  H25   C25  C32   108.20  3.000
 R86  N24   C25  C32   110.91  3.000
 R86  C26   C25  C32   112.88  3.000
 R86  H262  C26  H261  106.55  3.000
 R86  H262  C26  N21   111.01  3.000
 R86  H261  C26  N21   109.31  3.000
 R86  H262  C26  C25   109.48  3.000
 R86  H261  C26  C25   109.81  3.000
 R86  N21   C26  C25   110.60  3.000
 R86  C23   N24  C27   124.55  3.000
 R86  C23   N24  C25   116.47  3.000
 R86  C27   N24  C25   118.73  3.000
 R86  C29   C27  O28   120.71  3.000
 R86  C29   C27  N24   118.35  3.000
 R86  O28   C27  N24   120.90  3.000
 R86  H29   C29  C30   108.67  3.000
 R86  H29   C29  C31   107.64  3.000
 R86  C30   C29  C31   110.81  3.000
 R86  H29   C29  C27   110.18  3.000
 R86  C31   C29  C27   110.81  3.000
 R86  C30   C29  C27   108.70  3.000
 R86  H313  C31  H312  107.55  3.000
 R86  H313  C31  H311  107.89  3.000
 R86  H312  C31  H311  108.17  3.000
 R86  H313  C31  C29   109.62  3.000
 R86  H312  C31  C29   111.83  3.000
 R86  H311  C31  C29   111.62  3.000
 R86  H303  C30  H302  107.95  3.000
 R86  H303  C30  H301  107.65  3.000
 R86  H302  C30  H301  107.63  3.000
 R86  H303  C30  C29   110.26  3.000
 R86  H302  C30  C29   110.57  3.000
 R86  H301  C30  C29   112.61  3.000
 R86  H232  C23  H231  107.13  3.000
 R86  H232  C23  C22   109.47  3.000
 R86  H231  C23  C22   106.60  3.000
 R86  H232  C23  N24   111.04  3.000
 R86  H231  C23  N24   110.82  3.000
 R86  C22   C23  N24   111.58  3.000
 R86  H222  C22  H221  107.28  3.000
 R86  H222  C22  N21   111.23  3.000
 R86  H221  C22  N21   110.35  3.000
 R86  H222  C22  C23   110.03  3.000
 R86  H221  C22  C23   107.16  3.000
 R86  N21   C22  C23   110.64  3.000
 R86  C13   N21  C22   121.41  3.000
 R86  C13   N21  C26   122.21  3.000
 R86  C22   N21  C26   116.39  3.000
 R86  C14   C13  N12   119.88  3.000
 R86  N12   C13  N21   117.67  3.000
 R86  C14   C13  N21   122.45  3.000
 R86  C11   N12  C13   116.84  3.000
 R86  H14   C14  C15   120.19  3.000
 R86  H14   C14  C13   122.35  3.000
 R86  C15   C14  C13   117.46  3.000
 R86  N16   C15  C17   116.45  3.000
 R86  N16   C15  C14   121.96  3.000
 R86  C17   C15  C14   121.59  3.000
 R86  H173  C17  H172  108.32  3.000
 R86  H173  C17  H171  107.16  3.000
 R86  H172  C17  H171  108.73  3.000
 R86  H173  C17  C15   110.22  3.000
 R86  H172  C17  C15   111.90  3.000
 R86  H171  C17  C15   110.37  3.000
 R86  C11   N16  C15   115.37  3.000
 R86  N3    C11  N16   115.96  3.000
 R86  N3    C11  N12   115.55  3.000
 R86  N16   C11  N12   128.49  3.000
 R86  C2    N3   C4    106.90  3.000
 R86  C2    N3   C11   126.28  3.000
 R86  C4    N3   C11   126.81  3.000
 R86  H4    C4   C5    132.44  3.000
 R86  H4    C4   N3    122.26  3.000
 R86  C5    C4   N3    105.30  3.000
 R86  H5    C5   NFE   121.86  3.000
 R86  H5    C5   C4    127.61  3.000
 R86  NFE   C5   C4    110.54  3.000
 R86  C2    NFE  C5    105.69  3.000
 R86  H2    C2   NFE   126.42  3.000
 R86  H2    C2   N3    122.01  3.000
 R86  NFE   C2   N3    111.56  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
 R86  CONST_01  C41   C46  C45  C44     0.00   0.0  0
 R86  CONST_02  C41   C42  C43  C44     0.00   0.0  0
 R86  CONST_03  C42   C43  C44  C45     0.00   0.0  0
 R86  CONST_04  C42   C41  C46  C45     0.00   0.0  0
 R86  CONST_05  C43   C44  C45  C46     0.00   0.0  0
 R86  CONST_06  C43   C42  C41  C46     0.00   0.0  0
 R86  CONST_07  N16   C15  C14  C13     0.00   0.0  0
 R86  CONST_08  N16   C11  N12  C13     0.00   0.0  0
 R86  CONST_09  N3    C11  N12  C13   180.00   0.0  0
 R86  CONST_10  C15   C14  C13  N12     0.00   0.0  0
 R86  CONST_11  C15   N16  C11  N12     0.00   0.0  0
 R86  CONST_12  C4    N3   C11  N12     0.00   0.0  0
 R86  CONST_13  C2    N3   C11  N12   180.00   0.0  0
 R86  CONST_14  C11   N12  C13  C14     0.00   0.0  0
 R86  CONST_15  C11   N16  C15  C14     0.00   0.0  0
 R86  CONST_16  N3    C11  N16  C15   180.00   0.0  0
 R86  CONST_17  C4    N3   C11  N16   180.00   0.0  0
 R86  CONST_18  C2    N3   C11  N16     0.00   0.0  0
 R86  CONST_19  C5    C4   N3   C11   180.00   0.0  0
 R86  CONST_20  NFE   C2   N3   C11   180.00   0.0  0
 R86  CONST_21  NFE   C5   C4   N3      0.00   0.0  0
 R86  CONST_22  C5    NFE  C2   N3      0.00   0.0  0
 R86  CONST_23  NFE   C2   N3   C4      0.00   0.0  0
 R86  CONST_24  C2    NFE  C5   C4      0.00   0.0  0
 R86  CONST_25  C2    N3   C4   C5      0.00   0.0  0
 R86  CONST_26  C15   C14  C13  N21   180.00   0.0  0
 R86  CONST_27  C11   N12  C13  N21   180.00   0.0  0
 R86  CONST_28  C46   C45  C44  O47   180.00   0.0  0
 R86  CONST_29  C42   C43  C44  O47   180.00   0.0  0
 R86  CONST_30  C38   C41  C46  C45   180.00   0.0  0
 R86  CONST_31  C38   C41  C42  C43   180.00   0.0  0
 R86  CONST_32  C17   C15  C14  C13   180.00   0.0  0
 R86  CONST_33  C11   N16  C15  C17   180.00   0.0  0
 R86  CONST_34  H46   C46  C45  C44   180.00   0.0  0
 R86  CONST_35  H42   C42  C43  C44   180.00   0.0  0
 R86  CONST_36  H43   C43  C44  C45   180.00   0.0  0
 R86  CONST_37  H45   C45  C44  C43   180.00   0.0  0
 R86  CONST_38  H14   C14  C13  N21     0.00   0.0  0
 R86  CONST_39  H4    C4   N3   C11     0.00   0.0  0
 R86  CONST_40  H2    C2   N3   C11     0.00   0.0  0
 R86  CONST_41  H5    C5   C4   N3    180.00   0.0  0
 R86  CONST_42  O28   C27  N24  C25     0.00   0.0  0
 R86  CONST_43  C29   C27  N24  C25   180.00   0.0  0
 R86  CONST_44  C23   N24  C27  O28   180.00   0.0  0
 R86  CONST_45  C23   N24  C27  C29     0.00   0.0  0
 R86  CONST_46  C32   C33  N35  C37   180.00   0.0  0
 R86  CONST_47  O34   C33  N35  C37     0.00   0.0  0
 R86  CONST_48  HN35  N35  C33  O34   180.00   0.0  0
 R86  Var_01    C22   N21  C26  C25   -38.12  30.0  1
 R86  Var_02    C22   C23  N24  C25   -33.95  30.0  1
 R86  Var_03    C23   C22  N21  C26   -18.83  30.0  1
 R86  Var_04    C14   C13  N21  C26  -173.87  30.0  2
 R86  Var_05    N21   C22  C23  N24    56.69  30.0  1
 R86  Var_06    C45   C44  O47  C48     1.58  30.0  2
 R86  Var_07    C37   C38  C41  C46  -104.76  30.0  2
 R86  Var_08    H171  C17  C15  C14  -128.13  30.0  2
 R86  Var_09    N35   C37  C38  C41   177.69  30.0  3
 R86  Var_10    C25   C32  C33  N35   124.28  30.0  3
 R86  Var_11    C30   C29  C27  N24   -85.12  30.0  3
 R86  Var_12    H481  C48  O47  C44   -62.80  30.0  3
 R86  Var_13    C33   N35  C37  C38    82.83  30.0  3
 R86  Var_14    H301  C30  C29  C27    58.91  30.0  3
 R86  Var_15    H311  C31  C29  C27    62.05  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
 R86  chir_01  C25  C32  C26  N24  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
 R86  plan-1  C11   0.020
 R86  plan-1  N3    0.020
 R86  plan-1  C4    0.020
 R86  plan-1  C5    0.020
 R86  plan-1  NFE   0.020
 R86  plan-1  C2    0.020
 R86  plan-1  H4    0.020
 R86  plan-1  H5    0.020
 R86  plan-1  H2    0.020
 R86  plan-2  O47   0.020
 R86  plan-2  C44   0.020
 R86  plan-2  C45   0.020
 R86  plan-2  C46   0.020
 R86  plan-2  C43   0.020
 R86  plan-2  C42   0.020
 R86  plan-2  C41   0.020
 R86  plan-2  C38   0.020
 R86  plan-2  H45   0.020
 R86  plan-2  H46   0.020
 R86  plan-2  H43   0.020
 R86  plan-2  H42   0.020
 R86  plan-3  N21   0.020
 R86  plan-3  C13   0.020
 R86  plan-3  N12   0.020
 R86  plan-3  C14   0.020
 R86  plan-3  C15   0.020
 R86  plan-3  C17   0.020
 R86  plan-3  N16   0.020
 R86  plan-3  C11   0.020
 R86  plan-3  N3    0.020
 R86  plan-3  H14   0.020
 R86  plan-4  C25   0.020
 R86  plan-4  N24   0.020
 R86  plan-4  C27   0.020
 R86  plan-4  O28   0.020
 R86  plan-4  C29   0.020
 R86  plan-4  C23   0.020
 R86  plan-5  C37   0.020
 R86  plan-5  N35   0.020
 R86  plan-5  C33   0.020
 R86  plan-5  O34   0.020
 R86  plan-5  C32   0.020
 R86  plan-5  HN35  0.020

