# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 12:00:10 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
#
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
 8J9  8J9  "(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid"  ligand  65  33  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8J9
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
 8J9  C14   C  CR16  0  -0.284  -45.7387  63.8964  -15.4875
 8J9  C12   C  CH2   0  -0.566  -48.2321  64.1719  -15.1849
 8J9  C13   C  CR6   0   0.104  -47.0097  63.3272  -15.4157
 8J9  C15   C  CR16  0  -0.323  -44.6153  63.1304  -15.7472
 8J9  C16   C  CR6   0   0.345  -44.7390  61.7561  -15.9450
 8J9  C18   C  CR16  0  -0.361  -45.9955  61.1661  -15.8519
 8J9  C19   C  CR16  0  -0.314  -47.1093  61.9492  -15.5854
 8J9  C22   C  CH1   0  -0.163  -52.5503  62.8122  -18.8268
 8J9  C23   C  C     0   0.529  -52.5315  61.4391  -18.1747
 8J9  C26   C  CH2   0  -0.452  -53.9319  63.0472  -19.4517
 8J9  C01   C  CH3   0  -0.654  -45.8372  61.2504  -19.5436
 8J9  C02   C  CH2   0  -0.426  -47.3487  61.3841  -19.6613
 8J9  C04   C  CH2   0  -0.440  -49.2492  62.8120  -20.6426
 8J9  C05   C  CH1   0  -0.222  -50.1735  62.8428  -19.4227
 8J9  C06   C  C     0   0.548  -49.8462  64.0499  -18.5417
 8J9  C08   C  CH1   0  -0.167  -48.8183  64.8030  -16.4651
 8J9  C09   C  C     0   0.549  -47.8373  65.7899  -17.0769
 8J9  C27   C  CH2   0  -0.520  -55.0800  63.1128  -18.4440
 8J9  C28   C  CR6   0   0.136  -56.3754  63.4594  -19.1243
 8J9  C29   C  CR16  0  -0.313  -57.2670  62.4643  -19.5164
 8J9  C30   C  CR16  0  -0.237  -58.4463  62.7834  -20.1775
 8J9  C31   C  CR16  0  -0.271  -58.7505  64.1085  -20.4590
 8J9  C32   C  CR16  0  -0.238  -57.8682  65.1101  -20.0735
 8J9  C33   C  CR16  0  -0.304  -56.6917  64.7858  -19.4125
 8J9  N07   N  NH1   0  -0.638  -49.1801  63.7815  -17.4067
 8J9  N21   N  NH1   0  -0.593  -51.5504  62.8576  -19.8720
 8J9  O10   O  O     0  -0.420  -47.1359  65.5750  -18.0288
 8J9  O11   O  OH1   0  -0.591  -47.8260  66.9257  -16.3900
 8J9  O17   O  OH1   0  -0.629  -43.6197  61.0554  -16.2126
 8J9  O20   O  O     0  -0.484  -50.1811  65.1829  -18.8544
 8J9  O25   O  OH1   0  -0.586  -52.7210  61.5087  -16.8620
 8J9  H141  H  HCR6  0   0.252  -45.6156  64.9615  -15.3277
 8J9  H122  H  HCH2  0   0.282  -48.0181  64.9749  -14.4782
 8J9  H121  H  HCH2  0   0.283  -49.0249  63.5698  -14.7356
 8J9  H151  H  HCR6  0   0.262  -43.6380  63.5940  -15.7980
 8J9  H181  H  HCR6  0   0.269  -46.1101  60.0962  -15.9863
 8J9  H191  H  HCR6  0   0.261  -48.0759  61.4643  -15.4993
 8J9  H221  H  HCH1  0   0.244  -52.4012  63.5709  -18.0445
 8J9  H262  H  HCH2  0   0.256  -53.8864  63.9970  -19.9922
 8J9  H261  H  HCH2  0   0.247  -54.1246  62.2695  -20.1950
 8J9  H011  H  HCH3  0   0.223  -45.5534  60.3307  -19.0308
 8J9  H013  H  HCH3  0   0.217  -45.3642  61.2414  -20.5275
 8J9  H012  H  HCH3  0   0.216  -45.4130  62.0835  -18.9801
 8J9  H021  H  HCH2  0   0.213  -47.7845  61.3201  -18.6605
 8J9  H022  H  HCH2  0   0.214  -47.7534  60.5361  -20.2227
 8J9  H031  H  HCH2  0   0.226  -47.2257  62.7558  -21.2979
 8J9  H032  H  HCH2  0   0.227  -47.4090  63.5334  -19.7508
 8J9  H042  H  HCH2  0   0.233  -49.4213  63.7181  -21.2322
 8J9  H041  H  HCH2  0   0.237  -49.5673  61.9723  -21.2660
 8J9  H051  H  HCH1  0   0.258  -50.0155  61.9245  -18.8479
 8J9  H081  H  HCH1  0   0.295  -49.7110  65.3629  -16.1692
 8J9  H272  H  HCH2  0   0.251  -55.1910  62.1592  -17.9241
 8J9  H271  H  HCH2  0   0.248  -54.8496  63.8630  -17.6829
 8J9  H291  H  HCR6  0   0.245  -57.0380  61.4273  -19.2986
 8J9  H301  H  HCR6  0   0.251  -59.1289  61.9958  -20.4707
 8J9  H311  H  HCR6  0   0.251  -59.6700  64.3597  -20.9719
 8J9  H321  H  HCR6  0   0.251  -58.0985  66.1467  -20.2845
 8J9  H331  H  HCR6  0   0.245  -56.0102  65.5735  -19.1111
 8J9  H071  H  HNH1  0   0.414  -48.9395  62.8257  -17.1978
 8J9  H1    H  HNH1  0   0.354  -51.7060  63.6798  -20.4442
 8J9  H2    H  HOH1  0   0.481  -47.1623  67.5306  -16.7551
 8J9  H171  H  HOH1  0   0.472  -43.8262  60.1213  -16.3313
 8J9  H3    H  HOH1  0   0.477  -52.7666  60.6157  -16.4861
 8J9  O24   O  O     0  -0.427  -52.3970  60.4032  -18.7728
 8J9  C03   C  CH2   0  -0.444  -47.7580  62.6844  -20.3447

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
 8J9  C32  C33   aromatic  1.388  0.020  1.388
 8J9  C32  C31   aromatic  1.389  0.020  1.389
 8J9  C04  C03   single    1.526  0.020  1.526
 8J9  C04  C05   single    1.531  0.020  1.531
 8J9  C33  C28   aromatic  1.394  0.020  1.394
 8J9  C31  C30   aromatic  1.388  0.020  1.388
 8J9  C03  C02   single    1.525  0.020  1.525
 8J9  N21  C05   single    1.448  0.020  1.448
 8J9  N21  C22   single    1.447  0.020  1.447
 8J9  C26  C22   single    1.534  0.020  1.534
 8J9  C26  C27   single    1.529  0.020  1.529
 8J9  C02  C01   single    1.522  0.020  1.522
 8J9  O24  C23   double    1.204  0.020  1.204
 8J9  C05  C06   single    1.530  0.020  1.530
 8J9  C28  C27   single    1.504  0.020  1.504
 8J9  C28  C29   aromatic  1.392  0.020  1.392
 8J9  C22  C23   single    1.520  0.020  1.520
 8J9  C30  C29   aromatic  1.389  0.020  1.389
 8J9  C23  O25   single    1.328  0.020  1.328
 8J9  C06  O20   double    1.222  0.020  1.222
 8J9  C06  N07   single    1.343  0.020  1.343
 8J9  O10  C09   double    1.202  0.020  1.202
 8J9  N07  C08   single    1.436  0.020  1.436
 8J9  C09  O11   single    1.327  0.020  1.327
 8J9  C09  C08   single    1.520  0.020  1.520
 8J9  O17  C16   single    1.347  0.020  1.347
 8J9  C08  C12   single    1.543  0.020  1.543
 8J9  C15  C16   aromatic  1.394  0.020  1.394
 8J9  C15  C14   aromatic  1.384  0.020  1.384
 8J9  C16  C18   aromatic  1.391  0.020  1.391
 8J9  C14  C13   aromatic  1.395  0.020  1.395
 8J9  C18  C19   aromatic  1.387  0.020  1.387
 8J9  C13  C19   aromatic  1.392  0.020  1.392
 8J9  C13  C12   single    1.504  0.020  1.504
 8J9  C14  H141  single    0.930  0.020  1.080
 8J9  C12  H122  single    0.970  0.020  1.090
 8J9  C12  H121  single    0.970  0.020  1.090
 8J9  C15  H151  single    0.930  0.020  1.080
 8J9  C18  H181  single    0.930  0.020  1.080
 8J9  C19  H191  single    0.930  0.020  1.080
 8J9  C22  H221  single    0.970  0.020  1.090
 8J9  C26  H262  single    0.970  0.020  1.090
 8J9  C26  H261  single    0.970  0.020  1.090
 8J9  C01  H011  single    0.970  0.020  1.090
 8J9  C01  H013  single    0.970  0.020  1.090
 8J9  C01  H012  single    0.970  0.020  1.090
 8J9  C02  H021  single    0.970  0.020  1.090
 8J9  C02  H022  single    0.970  0.020  1.090
 8J9  C03  H031  single    0.970  0.020  1.090
 8J9  C03  H032  single    0.970  0.020  1.090
 8J9  C04  H042  single    0.970  0.020  1.090
 8J9  C04  H041  single    0.970  0.020  1.090
 8J9  C05  H051  single    0.970  0.020  1.090
 8J9  C08  H081  single    0.970  0.020  1.090
 8J9  C27  H272  single    0.970  0.020  1.090
 8J9  C27  H271  single    0.970  0.020  1.090
 8J9  C29  H291  single    0.930  0.020  1.080
 8J9  C30  H301  single    0.930  0.020  1.080
 8J9  C31  H311  single    0.930  0.020  1.080
 8J9  C32  H321  single    0.930  0.020  1.080
 8J9  C33  H331  single    0.930  0.020  1.080
 8J9  N07  H071  single    0.860  0.020  1.020
 8J9  N21  H1    single    0.890  0.020  1.040
 8J9  O11  H2    single    0.850  0.020  0.980
 8J9  O17  H171  single    0.850  0.020  0.980
 8J9  O25  H3    single    0.850  0.020  0.980

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
 8J9  H141  C14  C15   118.64  3.000
 8J9  H141  C14  C13   119.80  3.000
 8J9  C15   C14  C13   121.56  3.000
 8J9  H121  C12  H122  106.37  3.000
 8J9  H121  C12  C08   106.92  3.000
 8J9  H122  C12  C08   108.11  3.000
 8J9  H121  C12  C13   110.09  3.000
 8J9  H122  C12  C13   110.70  3.000
 8J9  C08   C12  C13   114.28  3.000
 8J9  C19   C13  C12   121.11  3.000
 8J9  C12   C13  C14   121.30  3.000
 8J9  C19   C13  C14   117.58  3.000
 8J9  H151  C15  C16   119.70  3.000
 8J9  H151  C15  C14   120.28  3.000
 8J9  C16   C15  C14   120.01  3.000
 8J9  O17   C16  C18   122.89  3.000
 8J9  C18   C16  C15   119.26  3.000
 8J9  O17   C16  C15   117.85  3.000
 8J9  H181  C18  C19   119.73  3.000
 8J9  H181  C18  C16   120.37  3.000
 8J9  C19   C18  C16   119.91  3.000
 8J9  H191  C19  C18   118.57  3.000
 8J9  H191  C19  C13   119.77  3.000
 8J9  C18   C19  C13   121.65  3.000
 8J9  H221  C22  N21   113.48  3.000
 8J9  H221  C22  C26   107.82  3.000
 8J9  N21   C22  C26   108.86  3.000
 8J9  H221  C22  C23   108.44  3.000
 8J9  C26   C22  C23   108.91  3.000
 8J9  N21   C22  C23   109.24  3.000
 8J9  O25   C23  O24   123.51  3.000
 8J9  O25   C23  C22   112.02  3.000
 8J9  O24   C23  C22   124.44  3.000
 8J9  H261  C26  H262  106.80  3.000
 8J9  H261  C26  C27   110.27  3.000
 8J9  H262  C26  C27   108.64  3.000
 8J9  H261  C26  C22   109.07  3.000
 8J9  H262  C26  C22   107.27  3.000
 8J9  C27   C26  C22   114.48  3.000
 8J9  H012  C01  H013  107.65  3.000
 8J9  H012  C01  H011  107.45  3.000
 8J9  H013  C01  H011  107.71  3.000
 8J9  H012  C01  C02   111.03  3.000
 8J9  H013  C01  C02   111.18  3.000
 8J9  H011  C01  C02   111.64  3.000
 8J9  H022  C02  H021  106.07  3.000
 8J9  H022  C02  C03   109.36  3.000
 8J9  H021  C02  C03   110.68  3.000
 8J9  H022  C02  C01   109.80  3.000
 8J9  H021  C02  C01   108.66  3.000
 8J9  C03   C02  C01   112.09  3.000
 8J9  H041  C04  H042  106.43  3.000
 8J9  H041  C04  C05   107.11  3.000
 8J9  H042  C04  C05   108.52  3.000
 8J9  H041  C04  C03   109.36  3.000
 8J9  H042  C04  C03   109.15  3.000
 8J9  C05   C04  C03   115.86  3.000
 8J9  H051  C05  N21   107.98  3.000
 8J9  H051  C05  C06   109.18  3.000
 8J9  N21   C05  C06   111.96  3.000
 8J9  H051  C05  C04   108.32  3.000
 8J9  C06   C05  C04   110.22  3.000
 8J9  N21   C05  C04   109.08  3.000
 8J9  O20   C06  N07   122.51  3.000
 8J9  N07   C06  C05   115.79  3.000
 8J9  O20   C06  C05   121.70  3.000
 8J9  H081  C08  N07   109.62  3.000
 8J9  H081  C08  C09   107.64  3.000
 8J9  N07   C08  C09   111.14  3.000
 8J9  H081  C08  C12   107.14  3.000
 8J9  C09   C08  C12   110.75  3.000
 8J9  N07   C08  C12   110.42  3.000
 8J9  O11   C09  O10   123.91  3.000
 8J9  O11   C09  C08   110.65  3.000
 8J9  O10   C09  C08   125.41  3.000
 8J9  H271  C27  H272  106.81  3.000
 8J9  H271  C27  C28   109.78  3.000
 8J9  H272  C27  C28   109.21  3.000
 8J9  H271  C27  C26   109.27  3.000
 8J9  H272  C27  C26   110.65  3.000
 8J9  C28   C27  C26   111.02  3.000
 8J9  C33   C28  C29   118.46  3.000
 8J9  C29   C28  C27   120.95  3.000
 8J9  C33   C28  C27   120.56  3.000
 8J9  H291  C29  C30   119.65  3.000
 8J9  H291  C29  C28   119.45  3.000
 8J9  C30   C29  C28   120.90  3.000
 8J9  H301  C30  C31   120.08  3.000
 8J9  H301  C30  C29   119.81  3.000
 8J9  C31   C30  C29   120.11  3.000
 8J9  H311  C31  C32   120.24  3.000
 8J9  H311  C31  C30   120.24  3.000
 8J9  C32   C31  C30   119.51  3.000
 8J9  H321  C32  C33   119.79  3.000
 8J9  H321  C32  C31   120.07  3.000
 8J9  C33   C32  C31   120.13  3.000
 8J9  H331  C33  C32   119.70  3.000
 8J9  H331  C33  C28   119.42  3.000
 8J9  C32   C33  C28   120.88  3.000
 8J9  H071  N07  C08   118.61  3.000
 8J9  H071  N07  C06   118.89  3.000
 8J9  C08   N07  C06   122.48  3.000
 8J9  H1    N21  C05   109.23  3.000
 8J9  H1    N21  C22   109.09  3.000
 8J9  C05   N21  C22   115.62  3.000
 8J9  H2    O11  C09   110.17  3.000
 8J9  H171  O17  C16   110.51  3.000
 8J9  H3    O25  C23   109.97  3.000
 8J9  H032  C03  H031  105.50  3.000
 8J9  H032  C03  C04   110.67  3.000
 8J9  H031  C03  C04   107.45  3.000
 8J9  H032  C03  C02   109.45  3.000
 8J9  H031  C03  C02   108.39  3.000
 8J9  C04   C03  C02   114.90  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
 8J9  CONST_01  C18   C16  C15  C14     0.00   0.0  0
 8J9  CONST_02  C18   C19  C13  C14     0.00   0.0  0
 8J9  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 8J9  CONST_04  C16   C18  C19  C13     0.00   0.0  0
 8J9  CONST_05  C19   C18  C16  C15     0.00   0.0  0
 8J9  CONST_06  C19   C13  C14  C15     0.00   0.0  0
 8J9  CONST_07  C31   C32  C33  C28     0.00   0.0  0
 8J9  CONST_08  C31   C30  C29  C28     0.00   0.0  0
 8J9  CONST_09  C32   C33  C28  C29     0.00   0.0  0
 8J9  CONST_10  C32   C31  C30  C29     0.00   0.0  0
 8J9  CONST_11  C33   C32  C31  C30     0.00   0.0  0
 8J9  CONST_12  C33   C28  C29  C30     0.00   0.0  0
 8J9  CONST_13  O17   C16  C15  C14   180.00   0.0  0
 8J9  CONST_14  C15   C14  C13  C12   180.00   0.0  0
 8J9  CONST_15  C18   C19  C13  C12   180.00   0.0  0
 8J9  CONST_16  O17   C16  C18  C19   180.00   0.0  0
 8J9  CONST_17  C32   C33  C28  C27   180.00   0.0  0
 8J9  CONST_18  C30   C29  C28  C27   180.00   0.0  0
 8J9  CONST_19  H191  C19  C13  C14   180.00   0.0  0
 8J9  CONST_20  H151  C15  C14  C13   180.00   0.0  0
 8J9  CONST_21  H181  C18  C19  C13   180.00   0.0  0
 8J9  CONST_22  H181  C18  C16  C15   180.00   0.0  0
 8J9  CONST_23  H141  C14  C15  C16   180.00   0.0  0
 8J9  CONST_24  H191  C19  C18  C16   180.00   0.0  0
 8J9  CONST_25  H151  C15  C16  C18   180.00   0.0  0
 8J9  CONST_26  H141  C14  C13  C19   180.00   0.0  0
 8J9  CONST_27  H321  C32  C33  C28   180.00   0.0  0
 8J9  CONST_28  H301  C30  C29  C28   180.00   0.0  0
 8J9  CONST_29  H331  C33  C28  C29   180.00   0.0  0
 8J9  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 8J9  CONST_31  H321  C32  C31  C30   180.00   0.0  0
 8J9  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 8J9  CONST_33  H291  C29  C30  C31   180.00   0.0  0
 8J9  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 8J9  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 8J9  CONST_36  H291  C29  C28  C33   180.00   0.0  0
 8J9  CONST_37  C08   N07  C06  C05   180.00   0.0  0
 8J9  CONST_38  O20   C06  N07  C08     0.00   0.0  0
 8J9  CONST_39  H071  N07  C06  C05     0.00   0.0  0
 8J9  CONST_40  H071  N07  C06  O20   180.00   0.0  0
 8J9  CONST_41  H3    O25  C23  C22   180.00   0.0  0
 8J9  CONST_42  H2    O11  C09  C08   180.00   0.0  0
 8J9  CONST_43  H2    O11  C09  O10     0.00   0.0  0
 8J9  CONST_44  H3    O25  C23  O24     0.00   0.0  0
 8J9  Var_01    C08   C12  C13  C14    84.32  30.0  2
 8J9  Var_02    C08   C12  C13  C19   -94.71  30.0  2
 8J9  Var_03    C33   C28  C27  C26   -82.33  30.0  2
 8J9  Var_04    C29   C28  C27  C26    95.74  30.0  2
 8J9  Var_05    H122  C12  C13  C14   -38.03  30.0  2
 8J9  Var_06    H121  C12  C13  C14  -155.35  30.0  2
 8J9  Var_07    H122  C12  C13  C19   142.94  30.0  2
 8J9  Var_08    H121  C12  C13  C19    25.62  30.0  2
 8J9  Var_09    H272  C27  C28  C29   -26.54  30.0  2
 8J9  Var_10    H271  C27  C28  C29  -143.33  30.0  2
 8J9  Var_11    H272  C27  C28  C33   155.40  30.0  2
 8J9  Var_12    H271  C27  C28  C33    38.60  30.0  2
 8J9  Var_13    C28   C27  C26  C22   175.23  30.0  3
 8J9  Var_14    H262  C26  C27  C28    55.38  30.0  1
 8J9  Var_15    H261  C26  C27  C28   -61.35  30.0  1
 8J9  Var_16    C04   C03  C02  C01   173.22  30.0  2
 8J9  Var_17    C05   C04  C03  C02    63.70  30.0  1
 8J9  Var_18    H272  C27  C26  C22   -63.33  30.0  3
 8J9  Var_19    H271  C27  C26  C22    54.00  30.0  3
 8J9  Var_20    H031  C03  C02  C01    53.03  30.0  2
 8J9  Var_21    H032  C03  C02  C01   -61.56  30.0  2
 8J9  Var_22    H042  C04  C03  C02  -173.48  30.0  1
 8J9  Var_23    H041  C04  C03  C02   -57.41  30.0  1
 8J9  Var_24    H011  C01  C02  C03   178.51  30.0  3
 8J9  Var_25    H013  C01  C02  C03   -61.18  30.0  3
 8J9  Var_26    H012  C01  C02  C03    58.64  30.0  3
 8J9  Var_27    H021  C02  C03  C04   -65.30  30.0  3
 8J9  Var_28    H022  C02  C03  C04    51.20  30.0  3
 8J9  Var_29    H031  C03  C04  C05  -175.59  30.0  3
 8J9  Var_30    H032  C03  C04  C05   -60.88  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
 8J9  chir_01  C22  N21  C26  C23  negativ
 8J9  chir_02  C05  N21  C06  C04  positiv
 8J9  chir_03  C08  N07  C09  C12  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
 8J9  plan-1  C14   0.020
 8J9  plan-1  C12   0.020
 8J9  plan-1  C13   0.020
 8J9  plan-1  C15   0.020
 8J9  plan-1  C16   0.020
 8J9  plan-1  C18   0.020
 8J9  plan-1  C19   0.020
 8J9  plan-1  O17   0.020
 8J9  plan-1  H141  0.020
 8J9  plan-1  H151  0.020
 8J9  plan-1  H181  0.020
 8J9  plan-1  H191  0.020
 8J9  plan-2  C27   0.020
 8J9  plan-2  C28   0.020
 8J9  plan-2  C29   0.020
 8J9  plan-2  C30   0.020
 8J9  plan-2  C31   0.020
 8J9  plan-2  C32   0.020
 8J9  plan-2  C33   0.020
 8J9  plan-2  H291  0.020
 8J9  plan-2  H301  0.020
 8J9  plan-2  H311  0.020
 8J9  plan-2  H321  0.020
 8J9  plan-2  H331  0.020
 8J9  plan-3  C05   0.020
 8J9  plan-3  C06   0.020
 8J9  plan-3  C08   0.020
 8J9  plan-3  N07   0.020
 8J9  plan-3  O20   0.020
 8J9  plan-3  H071  0.020
 8J9  plan-4  C22   0.020
 8J9  plan-4  C23   0.020
 8J9  plan-4  O25   0.020
 8J9  plan-4  H3    0.020
 8J9  plan-4  O24   0.020
 8J9  plan-5  C08   0.020
 8J9  plan-5  C09   0.020
 8J9  plan-5  O10   0.020
 8J9  plan-5  O11   0.020
 8J9  plan-5  H2    0.020

