# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 07:55:24 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5
#
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
 1RK  1RK  '6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid'  ligand  72  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1RK
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
 1RK  C29  C  CH3    0  -0.435   1.0845  -4.1935   3.5699
 1RK  O28  O  O2     0  -0.468   1.0519  -2.8642   3.0949
 1RK  C27  C  CR6    0   0.375   1.9313  -2.4672   2.1584
 1RK  C30  C  CR16   0  -0.392   2.9699  -3.3120   1.7044
 1RK  C31  C  CR16   0  -0.318   3.8539  -2.8697   0.7619
 1RK  C32  C  CR66   0   0.104   3.7702  -1.5631   0.2414
 1RK  C34  C  CR16   0  -0.365   4.6998  -1.0980  -0.7160
 1RK  C35  C  CR6    0  -0.110   4.6468   0.1779  -1.2115
 1RK  C38  C  C      0   0.395   5.6546   0.6680  -2.2391
 1RK  O40  O  O      0  -0.595   6.5203  -0.1477  -2.6122
 1RK  O39  O  OC    -1  -0.595   5.5300   1.8479  -2.6225
 1RK  C36  C  CR16   0  -0.280   3.6307   1.0339  -0.7285
 1RK  C37  C  CR16   0  -0.300   2.7102   0.6121   0.1886
 1RK  C33  C  CR66   0   0.126   2.7339  -0.7089   0.7054
 1RK  C15  C  CR6    0  -0.013   1.7903  -1.1866   1.6517
 1RK  C14  C  CH2    0  -0.440   0.6539  -0.3085   2.1114
 1RK  N13  N  NT     0  -0.530  -0.3070   0.0221   1.0476
 1RK  C16  C  C      0   0.584  -0.9434  -0.9931   0.4073
 1RK  O17  O  O      0  -0.444  -0.7299  -2.1594   0.6705
 1RK  C12  C  CR6    0   0.245  -0.5359   1.3722   0.7152
 1RK  C21  C  CR16   0  -0.301  -0.7521   2.3259   1.7029
 1RK  C19  C  CR16   0  -0.260  -0.9486   3.6576   1.3662
 1RK  C20  C  CR16   0  -0.253  -0.9404   4.0471   0.0350
 1RK  C18  C  CR16   0  -0.335  -0.7291   3.1024  -0.9599
 1RK  C11  C  CR6    0   0.307  -0.5106   1.7738  -0.6248
 1RK  O10  O  O2     0  -0.491  -0.2256   0.8663  -1.5886
 1RK  C9   C  CT     0   0.160  -1.2361  -0.0876  -1.9350
 1RK  C22  C  CH2    0  -0.451  -0.4821  -1.2347  -2.6105
 1RK  C23  C  CH2    0  -0.184   0.1212  -0.7994  -3.9366
 1RK  O24  O  O2     0  -0.483  -0.8597  -0.2844  -4.8096
 1RK  C25  C  CH2    0  -0.175  -1.5100   0.8388  -4.2617
 1RK  C26  C  CH2    0  -0.467  -2.2102   0.5183  -2.9479
 1RK  C7   C  CH1    0  -0.248  -1.9597  -0.6170  -0.6785
 1RK  N6   N  NH1    0  -0.650  -3.0108   0.2511  -0.1973
 1RK  C5   C  C      0   0.572  -3.9582  -0.1932   0.6530
 1RK  O8   O  O      0  -0.481  -3.9856  -1.3426   1.0608
 1RK  C3   C  CH1    0  -0.220  -4.9611   0.8552   1.1116
 1RK  C4   C  CH3    0  -0.677  -4.4451   1.4765   2.4152
 1RK  N1   N  NH1    0  -0.585  -6.2665   0.2347   1.1918
 1RK  C2   C  CH3    0  -0.523  -7.3565   1.1677   1.3880
 1RK  H1   H  HCH3   0   0.227   0.9332  -4.9219   2.7692
 1RK  H2   H  HCH3   0   0.226   2.0180  -4.4257   4.0889
 1RK  H3   H  HCH3   0   0.259   0.2658  -4.2839   4.2797
 1RK  H4   H  HCR6   0   0.277   3.0750  -4.3173   2.0876
 1RK  H5   H  HCR6   0   0.256   4.6383  -3.5292   0.4101
 1RK  H6   H  HCR6   0   0.237   5.4717  -1.7769  -1.0589
 1RK  H8   H  HCR6   0   0.238   3.5858   2.0505  -1.0960
 1RK  H9   H  HCR6   0   0.233   1.9691   1.3184   0.5342
 1RK  H10  H  HCH2   0   0.286   0.1222  -0.7680   2.9418
 1RK  H11  H  HCH2   0   0.280   1.0488   0.6369   2.4835
 1RK  H12  H  HCR6   0   0.284  -0.7784   2.0260   2.7430
 1RK  H13  H  HCR6   0   0.264  -1.1147   4.3863   2.1479
 1RK  H14  H  HCR6   0   0.264  -1.1004   5.0830  -0.2324
 1RK  H15  H  HCR6   0   0.272  -0.7071   3.3947  -2.0027
 1RK  H16  H  HCH2   0   0.260   0.3110  -1.6133  -1.9616
 1RK  H17  H  HCH2   0   0.245  -1.1808  -2.0560  -2.7857
 1RK  H18  H  HCH2   0   0.210   0.9185  -0.0632  -3.7701
 1RK  H19  H  HCH2   0   0.243   0.5732  -1.6591  -4.4327
 1RK  H20  H  HCH2   0   0.206  -0.7979   1.6618  -4.1118
 1RK  H21  H  HCH2   0   0.243  -2.2452   1.1747  -4.9945
 1RK  H22  H  HCH2   0   0.257  -3.0239  -0.1910  -3.1195
 1RK  H23  H  HCH2   0   0.247  -2.6687   1.4394  -2.5773
 1RK  H24  H  HCH1   0   0.307  -2.4278  -1.5596  -0.9670
 1RK  H25  H  HNH1   0   0.403  -3.0340   1.2198  -0.4702
 1RK  H26  H  HCH1   0   0.252  -5.0236   1.6449   0.3550
 1RK  H27  H  HCH3   0   0.247  -5.1173   2.2578   2.7693
 1RK  H28  H  HCH3   0   0.231  -4.3598   0.7189   3.1963
 1RK  H29  H  HCH3   0   0.239  -3.4628   1.9306   2.2780
 1RK  H30  H  HNH1   0   0.345  -6.2669  -0.4576   1.9302
 1RK  H32  H  HCH3   0   0.200  -7.2976   1.7745   2.3003
 1RK  H33  H  HCH3   0   0.224  -7.4101   1.8548   0.5414
 1RK  H34  H  HCH3   0   0.236  -8.2973   0.6185   1.4212

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
 1RK  C2   N1   single    1.448  0.020  1.448
 1RK  N1   C3   single    1.448  0.020  1.448
 1RK  O8   C5   double    1.220  0.020  1.220
 1RK  C3   C5   single    1.522  0.020  1.522
 1RK  C3   C4   single    1.534  0.020  1.534
 1RK  C5   N6   single    1.348  0.020  1.348
 1RK  C19  C20  aromatic  1.387  0.020  1.387
 1RK  C19  C21  aromatic  1.387  0.020  1.387
 1RK  C20  C18  aromatic  1.388  0.020  1.388
 1RK  C21  C12  aromatic  1.390  0.020  1.390
 1RK  C22  C23  single    1.521  0.020  1.521
 1RK  C22  C9   single    1.530  0.020  1.530
 1RK  C18  C11  aromatic  1.388  0.020  1.388
 1RK  N6   C7   single    1.446  0.020  1.446
 1RK  C23  O24  single    1.411  0.020  1.411
 1RK  C7   C9   single    1.544  0.020  1.544
 1RK  C7   C16  single    1.534  0.020  1.534
 1RK  C12  C11  aromatic  1.399  0.020  1.399
 1RK  C12  N13  single    1.409  0.020  1.409
 1RK  C11  O10  single    1.354  0.020  1.354
 1RK  C9   O10  single    1.432  0.020  1.432
 1RK  C9   C26  single    1.530  0.020  1.530
 1RK  C29  O28  single    1.412  0.020  1.412
 1RK  N13  C16  single    1.358  0.020  1.358
 1RK  N13  C14  single    1.471  0.020  1.471
 1RK  C16  O17  double    1.215  0.020  1.215
 1RK  O28  C27  single    1.345  0.020  1.345
 1RK  O24  C25  single    1.409  0.020  1.409
 1RK  C14  C15  single    1.508  0.020  1.508
 1RK  C26  C25  single    1.523  0.020  1.523
 1RK  C27  C15  aromatic  1.384  0.020  1.384
 1RK  C27  C30  aromatic  1.414  0.020  1.414
 1RK  C15  C33  aromatic  1.419  0.020  1.419
 1RK  C30  C31  aromatic  1.366  0.020  1.366
 1RK  C33  C37  aromatic  1.419  0.020  1.419
 1RK  C33  C32  aromatic  1.421  0.020  1.421
 1RK  C37  C36  aromatic  1.366  0.020  1.366
 1RK  C31  C32  aromatic  1.409  0.020  1.409
 1RK  C32  C34  aromatic  1.413  0.020  1.413
 1RK  C36  C35  aromatic  1.414  0.020  1.414
 1RK  C34  C35  aromatic  1.370  0.020  1.370
 1RK  C35  C38  single    1.521  0.020  1.521
 1RK  C38  O40  deloc     1.247  0.020  1.247
 1RK  C38  O39  deloc     1.247  0.020  1.247
 1RK  C29  H1   single    0.970  0.020  1.090
 1RK  C29  H2   single    0.970  0.020  1.090
 1RK  C29  H3   single    0.970  0.020  1.090
 1RK  C30  H4   single    0.930  0.020  1.080
 1RK  C31  H5   single    0.930  0.020  1.080
 1RK  C34  H6   single    0.930  0.020  1.080
 1RK  C36  H8   single    0.930  0.020  1.080
 1RK  C37  H9   single    0.930  0.020  1.080
 1RK  C14  H10  single    0.970  0.020  1.090
 1RK  C14  H11  single    0.970  0.020  1.090
 1RK  C21  H12  single    0.930  0.020  1.080
 1RK  C19  H13  single    0.930  0.020  1.080
 1RK  C20  H14  single    0.930  0.020  1.080
 1RK  C18  H15  single    0.930  0.020  1.080
 1RK  C22  H16  single    0.970  0.020  1.090
 1RK  C22  H17  single    0.970  0.020  1.090
 1RK  C23  H18  single    0.970  0.020  1.090
 1RK  C23  H19  single    0.970  0.020  1.090
 1RK  C25  H20  single    0.970  0.020  1.090
 1RK  C25  H21  single    0.970  0.020  1.090
 1RK  C26  H22  single    0.970  0.020  1.090
 1RK  C26  H23  single    0.970  0.020  1.090
 1RK  C7   H24  single    0.970  0.020  1.090
 1RK  N6   H25  single    0.860  0.020  1.020
 1RK  C3   H26  single    0.970  0.020  1.090
 1RK  C4   H27  single    0.970  0.020  1.090
 1RK  C4   H28  single    0.970  0.020  1.090
 1RK  C4   H29  single    0.970  0.020  1.090
 1RK  N1   H30  single    0.890  0.020  1.040
 1RK  C2   H32  single    0.970  0.020  1.090
 1RK  C2   H33  single    0.970  0.020  1.090
 1RK  C2   H34  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
 1RK  H3   C29  H2   108.39  3.000
 1RK  H3   C29  H1   108.58  3.000
 1RK  H2   C29  H1   108.93  3.000
 1RK  H3   C29  O28  106.29  3.000
 1RK  H2   C29  O28  112.30  3.000
 1RK  H1   C29  O28  112.20  3.000
 1RK  C27  O28  C29  119.81  3.000
 1RK  C15  C27  C30  120.67  3.000
 1RK  C30  C27  O28  121.85  3.000
 1RK  C15  C27  O28  117.48  3.000
 1RK  H4   C30  C31  118.87  3.000
 1RK  H4   C30  C27  120.89  3.000
 1RK  C31  C30  C27  120.24  3.000
 1RK  H5   C31  C32  119.17  3.000
 1RK  H5   C31  C30  119.71  3.000
 1RK  C32  C31  C30  121.12  3.000
 1RK  C33  C32  C34  120.21  3.000
 1RK  C34  C32  C31  121.10  3.000
 1RK  C33  C32  C31  118.70  3.000
 1RK  H6   C34  C35  119.78  3.000
 1RK  H6   C34  C32  118.47  3.000
 1RK  C35  C34  C32  121.75  3.000
 1RK  C36  C35  C38  120.81  3.000
 1RK  C38  C35  C34  121.27  3.000
 1RK  C36  C35  C34  117.92  3.000
 1RK  O39  C38  O40  126.63  3.000
 1RK  O39  C38  C35  116.52  3.000
 1RK  O40  C38  C35  116.85  3.000
 1RK  H8   C36  C37  119.35  3.000
 1RK  H8   C36  C35  118.86  3.000
 1RK  C37  C36  C35  121.78  3.000
 1RK  H9   C37  C33  120.24  3.000
 1RK  H9   C37  C36  118.36  3.000
 1RK  C33  C37  C36  121.38  3.000
 1RK  C15  C33  C37  123.03  3.000
 1RK  C37  C33  C32  116.94  3.000
 1RK  C15  C33  C32  120.03  3.000
 1RK  C14  C15  C33  120.56  3.000
 1RK  C33  C15  C27  119.19  3.000
 1RK  C14  C15  C27  120.25  3.000
 1RK  H11  C14  H10  106.43  3.000
 1RK  H11  C14  N13  106.77  3.000
 1RK  H10  C14  N13  109.13  3.000
 1RK  H11  C14  C15  109.64  3.000
 1RK  H10  C14  C15  110.80  3.000
 1RK  N13  C14  C15  113.74  3.000
 1RK  C12  N13  C16  121.92  3.000
 1RK  C16  N13  C14  118.61  3.000
 1RK  C12  N13  C14  119.47  3.000
 1RK  C7   C16  O17  120.34  3.000
 1RK  O17  C16  N13  122.22  3.000
 1RK  C7   C16  N13  117.44  3.000
 1RK  C11  C12  C21  119.10  3.000
 1RK  C11  C12  N13  119.87  3.000
 1RK  C21  C12  N13  121.00  3.000
 1RK  H12  C21  C19  119.70  3.000
 1RK  H12  C21  C12  119.75  3.000
 1RK  C19  C21  C12  120.54  3.000
 1RK  H13  C19  C20  120.35  3.000
 1RK  H13  C19  C21  119.54  3.000
 1RK  C20  C19  C21  120.10  3.000
 1RK  H14  C20  C18  119.81  3.000
 1RK  H14  C20  C19  120.35  3.000
 1RK  C18  C20  C19  119.84  3.000
 1RK  H15  C18  C11  119.18  3.000
 1RK  H15  C18  C20  120.63  3.000
 1RK  C11  C18  C20  120.17  3.000
 1RK  O10  C11  C18  120.20  3.000
 1RK  O10  C11  C12  119.54  3.000
 1RK  C18  C11  C12  120.22  3.000
 1RK  C9   O10  C11  118.03  3.000
 1RK  C7   C9   C26  112.10  3.000
 1RK  C26  C9   C22  108.56  3.000
 1RK  C7   C9   C22  109.47  3.000
 1RK  C26  C9   O10  110.21  3.000
 1RK  C7   C9   O10  111.24  3.000
 1RK  C22  C9   O10  104.98  3.000
 1RK  H17  C22  H16  107.40  3.000
 1RK  H17  C22  C23  109.21  3.000
 1RK  H16  C22  C23  109.22  3.000
 1RK  H17  C22  C9   108.62  3.000
 1RK  H16  C22  C9   110.82  3.000
 1RK  C23  C22  C9   111.47  3.000
 1RK  H19  C23  H18  107.25  3.000
 1RK  H19  C23  O24  107.12  3.000
 1RK  H18  C23  O24  110.74  3.000
 1RK  H19  C23  C22  109.60  3.000
 1RK  H18  C23  C22  110.36  3.000
 1RK  O24  C23  C22  111.62  3.000
 1RK  C25  O24  C23  111.80  3.000
 1RK  H21  C25  H20  107.32  3.000
 1RK  H21  C25  C26  109.54  3.000
 1RK  H20  C25  C26  109.76  3.000
 1RK  H21  C25  O24  107.18  3.000
 1RK  H20  C25  O24  110.56  3.000
 1RK  C26  C25  O24  112.33  3.000
 1RK  H23  C26  H22  106.72  3.000
 1RK  H23  C26  C25  107.93  3.000
 1RK  H22  C26  C25  110.08  3.000
 1RK  H23  C26  C9   112.09  3.000
 1RK  H22  C26  C9   108.72  3.000
 1RK  C25  C26  C9   111.21  3.000
 1RK  H24  C7   N6   107.14  3.000
 1RK  H24  C7   C9   106.39  3.000
 1RK  N6   C7   C9   113.94  3.000
 1RK  H24  C7   C16  105.05  3.000
 1RK  C9   C7   C16  110.47  3.000
 1RK  N6   C7   C16  113.16  3.000
 1RK  H25  N6   C5   118.15  3.000
 1RK  H25  N6   C7   120.29  3.000
 1RK  C5   N6   C7   121.53  3.000
 1RK  C3   C5   O8   122.25  3.000
 1RK  C3   C5   N6   115.23  3.000
 1RK  O8   C5   N6   122.48  3.000
 1RK  H26  C3   N1   107.21  3.000
 1RK  H26  C3   C4   108.32  3.000
 1RK  N1   C3   C4   115.47  3.000
 1RK  H26  C3   C5   109.03  3.000
 1RK  C4   C3   C5   108.28  3.000
 1RK  N1   C3   C5   108.41  3.000
 1RK  H29  C4   H28  107.97  3.000
 1RK  H29  C4   H27  107.33  3.000
 1RK  H28  C4   H27  108.26  3.000
 1RK  H29  C4   C3   111.39  3.000
 1RK  H28  C4   C3   110.70  3.000
 1RK  H27  C4   C3   111.04  3.000
 1RK  H30  N1   C2   109.97  3.000
 1RK  H30  N1   C3   109.51  3.000
 1RK  C2   N1   C3   114.21  3.000
 1RK  H34  C2   H33  107.36  3.000
 1RK  H34  C2   H32  107.44  3.000
 1RK  H33  C2   H32  107.42  3.000
 1RK  H34  C2   N1   109.22  3.000
 1RK  H33  C2   N1   109.71  3.000
 1RK  H32  C2   N1   115.37  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
 1RK  CONST_01  C37  C33  C15  C27   180.00   0.0  0
 1RK  CONST_02  C32  C33  C15  C27     0.00   0.0  0
 1RK  CONST_03  C32  C31  C30  C27     0.00   0.0  0
 1RK  CONST_04  C33  C15  C27  C30     0.00   0.0  0
 1RK  CONST_05  C33  C32  C31  C30     0.00   0.0  0
 1RK  CONST_06  C34  C32  C31  C30   180.00   0.0  0
 1RK  CONST_07  C15  C27  C30  C31     0.00   0.0  0
 1RK  CONST_08  C15  C33  C32  C31     0.00   0.0  0
 1RK  CONST_09  C37  C33  C32  C31   180.00   0.0  0
 1RK  CONST_10  C35  C34  C32  C31   180.00   0.0  0
 1RK  CONST_11  C36  C37  C33  C32     0.00   0.0  0
 1RK  CONST_12  C36  C35  C34  C32     0.00   0.0  0
 1RK  CONST_13  C15  C33  C32  C34   180.00   0.0  0
 1RK  CONST_14  C37  C33  C32  C34     0.00   0.0  0
 1RK  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 1RK  CONST_16  C33  C37  C36  C35     0.00   0.0  0
 1RK  CONST_17  C33  C32  C34  C35     0.00   0.0  0
 1RK  CONST_18  C15  C33  C37  C36   180.00   0.0  0
 1RK  CONST_19  C20  C19  C21  C12     0.00   0.0  0
 1RK  CONST_20  C18  C20  C19  C21     0.00   0.0  0
 1RK  CONST_21  C11  C18  C20  C19     0.00   0.0  0
 1RK  CONST_22  C33  C15  C27  O28   180.00   0.0  0
 1RK  CONST_23  C31  C30  C27  O28   180.00   0.0  0
 1RK  CONST_24  C14  C15  C27  C30   180.00   0.0  0
 1RK  CONST_25  C14  C15  C33  C32   180.00   0.0  0
 1RK  CONST_26  C38  C35  C34  C32   180.00   0.0  0
 1RK  CONST_27  C37  C36  C35  C38   180.00   0.0  0
 1RK  CONST_28  C14  C15  C33  C37     0.00   0.0  0
 1RK  CONST_29  H5   C31  C30  C27   180.00   0.0  0
 1RK  CONST_30  H6   C34  C32  C31     0.00   0.0  0
 1RK  CONST_31  H9   C37  C33  C32   180.00   0.0  0
 1RK  CONST_32  H4   C30  C31  C32   180.00   0.0  0
 1RK  CONST_33  H8   C36  C35  C34   180.00   0.0  0
 1RK  CONST_34  H13  C19  C21  C12   180.00   0.0  0
 1RK  CONST_35  H14  C20  C19  C21   180.00   0.0  0
 1RK  CONST_36  H15  C18  C20  C19   180.00   0.0  0
 1RK  CONST_37  H12  C21  C19  C20   180.00   0.0  0
 1RK  CONST_38  O8   C5   N6   C7      0.00   0.0  0
 1RK  CONST_39  C3   C5   N6   C7    180.00   0.0  0
 1RK  CONST_40  H25  N6   C5   O8    180.00   0.0  0
 1RK  Var_01    O24  C23  C22  C9    -56.46  30.0  1
 1RK  Var_02    O24  C25  C26  C9     55.42  30.0  1
 1RK  Var_03    C25  C26  C9   C22   -50.27  30.0  3
 1RK  Var_04    C26  C9   C22  C23    51.05  30.0  3
 1RK  Var_05    C26  C25  O24  C23   -59.79  30.0  1
 1RK  Var_06    N13  C14  C15  C27  -115.17  30.0  2
 1RK  Var_07    C15  C27  O28  C29   175.07  30.0  2
 1RK  Var_08    O40  C38  C35  C34     0.48  30.0  2
 1RK  Var_09    H1   C29  O28  C27   -59.25  30.0  3
 1RK  Var_10    H32  C2   N1   C3    -59.75  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
 1RK  chir_01  C7  N6  C9  C16  negativ
 1RK  chir_02  C3  N1  C4  C5   negativ

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
 1RK  plan-1  O28  0.020
 1RK  plan-1  C27  0.020
 1RK  plan-1  C30  0.020
 1RK  plan-1  C31  0.020
 1RK  plan-1  C32  0.020
 1RK  plan-1  C34  0.020
 1RK  plan-1  C35  0.020
 1RK  plan-1  C38  0.020
 1RK  plan-1  C36  0.020
 1RK  plan-1  C37  0.020
 1RK  plan-1  C33  0.020
 1RK  plan-1  C15  0.020
 1RK  plan-1  C14  0.020
 1RK  plan-1  H4   0.020
 1RK  plan-1  H5   0.020
 1RK  plan-1  H6   0.020
 1RK  plan-1  H8   0.020
 1RK  plan-1  H9   0.020
 1RK  plan-2  N13  0.020
 1RK  plan-2  C12  0.020
 1RK  plan-2  C21  0.020
 1RK  plan-2  C19  0.020
 1RK  plan-2  C20  0.020
 1RK  plan-2  C18  0.020
 1RK  plan-2  C11  0.020
 1RK  plan-2  O10  0.020
 1RK  plan-2  H12  0.020
 1RK  plan-2  H13  0.020
 1RK  plan-2  H14  0.020
 1RK  plan-2  H15  0.020
 1RK  plan-3  C14  0.020
 1RK  plan-3  N13  0.020
 1RK  plan-3  C16  0.020
 1RK  plan-3  O17  0.020
 1RK  plan-3  C12  0.020
 1RK  plan-3  C7   0.020
 1RK  plan-4  C7   0.020
 1RK  plan-4  N6   0.020
 1RK  plan-4  C5   0.020
 1RK  plan-4  O8   0.020
 1RK  plan-4  C3   0.020
 1RK  plan-4  H25  0.020
 1RK  plan-5  C35  0.020
 1RK  plan-5  C38  0.020
 1RK  plan-5  O40  0.020
 1RK  plan-5  O39  0.020

