# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 02:10:52 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: a 2 line input string
#   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  73  40  .  2022-07-22  2022-11-17
;
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  -0.442  28.3051  27.9323  11.3058
 1RK  O28  O  O2    0  -0.470  27.9249  29.2342  11.7108
 1RK  C27  C  CR6   0   0.395  28.6678  29.8995  12.6074
 1RK  C30  C  CR16  0  -0.377  29.7394  29.2797  13.2928
 1RK  C31  C  CR16  0  -0.305  30.4707  29.9847  14.2019
 1RK  C32  C  CR66  0   0.101  30.1625  31.3299  14.4943
 1RK  C34  C  CR16  0  -0.327  30.9130  32.0492  15.4460
 1RK  C35  C  CR6   0  -0.095  30.6043  33.3525  15.7481
 1RK  C38  C  C     0   0.532  31.3685  34.1434  16.7367
 1RK  O40  O  O     0  -0.442  31.0994  35.2838  17.0343
 1RK  O39  O  OH1   0  -0.596  32.3862  33.4790  17.2696
 1RK  C36  C  CR16  0  -0.252  29.5052  33.9640  15.1022
 1RK  C37  C  CR16  0  -0.318  28.7713  33.2892  14.1718
 1RK  C33  C  CR66  0   0.134  29.0779  31.9498  13.8179
 1RK  C15  C  CR6   0  -0.044  28.3461  31.2267  12.8423
 1RK  C14  C  CH2   0  -0.418  27.2692  31.9063  12.0384
 1RK  N13  N  NT    0  -0.530  27.8423  32.8806  11.0999
 1RK  C16  C  C     0   0.583  27.3881  34.1537  11.0596
 1RK  O17  O  O     0  -0.477  26.4587  34.5549  11.7413
 1RK  C12  C  CR6   0   0.256  28.9465  32.4699  10.3191
 1RK  C21  C  CR16  0  -0.280  28.8863  31.3267   9.5339
 1RK  C19  C  CR16  0  -0.266  30.0032  30.9099   8.8259
 1RK  C20  C  CR16  0  -0.252  31.1802  31.6435   8.8889
 1RK  C18  C  CR16  0  -0.342  31.2386  32.8020   9.6501
 1RK  C11  C  CR6   0   0.344  30.1262  33.2129  10.3701
 1RK  O10  O  O2    0  -0.499  30.1775  34.3135  11.1615
 1RK  C9   C  CT    0   0.214  29.5021  35.4948  10.7065
 1RK  C22  C  CH2   0  -0.468  30.3584  36.2244   9.6724
 1RK  C23  C  CH2   0  -0.178  31.6639  36.7099  10.2868
 1RK  O24  O  O2    0  -0.483  31.4430  37.5240  11.4170
 1RK  C25  C  CH2   0  -0.179  30.7272  36.8533  12.4303
 1RK  C26  C  CH2   0  -0.469  29.3656  36.3814  11.9402
 1RK  C7   C  CH1   0  -0.271  28.1234  35.0962  10.1072
 1RK  N6   N  NH1   0  -0.639  27.3037  36.2392   9.8340
 1RK  C5   C  C     0   0.553  27.0451  36.6860   8.5873
 1RK  O8   O  O     0  -0.479  27.5648  36.2222   7.5872
 1RK  C3   C  CH1   0  -0.200  26.0150  37.8109   8.5256
 1RK  C4   C  CH3   0  -0.673  24.6953  37.2306   8.0284
 1RK  N1   N  NH1   0  -0.587  26.4823  38.8396   7.6265
 1RK  C2   C  CH3   0  -0.533  27.6004  39.5988   8.1494
 1RK  H1   H  HCH3  0   0.265  27.6039  27.6397  10.5288
 1RK  H2   H  HCH3  0   0.233  29.3156  27.9142  10.8914
 1RK  H3   H  HCH3  0   0.236  28.2403  27.2131  12.1252
 1RK  H4   H  HCR6  0   0.287  29.9950  28.2472  13.1008
 1RK  H5   H  HCR6  0   0.267  31.2963  29.5061  14.7135
 1RK  H6   H  HCR6  0   0.266  31.7369  31.5415  15.9312
 1RK  H7   H  HOH1  0   0.487  32.8490  34.0422  17.9074
 1RK  H8   H  HCR6  0   0.261  29.2407  34.9827  15.3520
 1RK  H9   H  HCR6  0   0.247  27.9260  33.7935  13.7274
 1RK  H10  H  HCH2  0   0.293  26.5729  32.4403  12.6824
 1RK  H11  H  HCH2  0   0.289  26.6753  31.1808  11.4857
 1RK  H12  H  HCR6  0   0.272  27.9665  30.7607   9.4780
 1RK  H13  H  HCR6  0   0.262  29.9503  30.0156   8.2197
 1RK  H14  H  HCR6  0   0.263  32.0525  31.3213   8.3358
 1RK  H15  H  HCR6  0   0.269  32.1511  33.3826   9.7021
 1RK  H16  H  HCH2  0   0.251  29.8005  37.0843   9.2958
 1RK  H17  H  HCH2  0   0.252  30.5699  35.5825   8.8124
 1RK  H18  H  HCH2  0   0.204  32.3049  35.8562  10.5461
 1RK  H19  H  HCH2  0   0.242  32.2113  37.3140   9.5617
 1RK  H20  H  HCH2  0   0.207  31.3051  36.0056  12.8208
 1RK  H21  H  HCH2  0   0.242  30.5977  37.5619  13.2495
 1RK  H22  H  HCH2  0   0.242  28.7617  37.2539  11.6832
 1RK  H23  H  HCH2  0   0.258  28.8539  35.8536  12.7471
 1RK  H24  H  HCH1  0   0.309  28.2943  34.5973   9.1495
 1RK  H25  H  HNH1  0   0.403  26.7893  36.6392  10.6035
 1RK  H26  H  HCH1  0   0.225  25.8567  38.1990   9.5460
 1RK  H27  H  HCH3  0   0.241  24.3488  36.4268   8.6777
 1RK  H28  H  HCH3  0   0.246  23.9250  38.0024   8.0185
 1RK  H29  H  HCH3  0   0.236  24.8013  36.8376   7.0174
 1RK  H30  H  HNH1  0   0.356  25.7152  39.4701   7.4308
 1RK  H32  H  HCH3  0   0.242  27.8173  40.4333   7.4837
 1RK  H33  H  HCH3  0   0.201  27.4352  40.0038   9.1571
 1RK  H34  H  HCH3  0   0.225  28.4999  38.9803   8.1878

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    1.449  0.020  1.449
 1RK  N1   C3   single    1.444  0.020  1.444
 1RK  O8   C5   double    1.219  0.020  1.219
 1RK  C3   C5   single    1.526  0.020  1.526
 1RK  C3   C4   single    1.525  0.020  1.525
 1RK  C5   N6   single    1.349  0.020  1.349
 1RK  C19  C20  aromatic  1.388  0.020  1.388
 1RK  C19  C21  aromatic  1.387  0.020  1.387
 1RK  C20  C18  aromatic  1.387  0.020  1.387
 1RK  C21  C12  aromatic  1.388  0.020  1.388
 1RK  C22  C23  single    1.522  0.020  1.522
 1RK  C22  C9   single    1.528  0.020  1.528
 1RK  C18  C11  aromatic  1.387  0.020  1.387
 1RK  N6   C7   single    1.433  0.020  1.433
 1RK  C23  O24  single    1.410  0.020  1.410
 1RK  C7   C9   single    1.555  0.020  1.555
 1RK  C7   C16  single    1.528  0.020  1.528
 1RK  C12  C11  aromatic  1.395  0.020  1.395
 1RK  C12  N13  single    1.413  0.020  1.413
 1RK  C11  O10  single    1.357  0.020  1.357
 1RK  C9   O10  single    1.435  0.020  1.435
 1RK  C9   C26  single    1.525  0.020  1.525
 1RK  C29  O28  single    1.415  0.020  1.415
 1RK  N13  C16  single    1.352  0.020  1.352
 1RK  N13  C14  single    1.469  0.020  1.469
 1RK  C16  O17  double    1.220  0.020  1.220
 1RK  O28  C27  single    1.341  0.020  1.341
 1RK  O24  C25  single    1.410  0.020  1.410
 1RK  C14  C15  single    1.506  0.020  1.506
 1RK  C26  C25  single    1.522  0.020  1.522
 1RK  C27  C15  aromatic  1.386  0.020  1.386
 1RK  C27  C30  aromatic  1.415  0.020  1.415
 1RK  C15  C33  aromatic  1.418  0.020  1.418
 1RK  C30  C31  aromatic  1.363  0.020  1.363
 1RK  C33  C37  aromatic  1.419  0.020  1.419
 1RK  C33  C32  aromatic  1.421  0.020  1.421
 1RK  C37  C36  aromatic  1.364  0.020  1.364
 1RK  C31  C32  aromatic  1.411  0.020  1.411
 1RK  C32  C34  aromatic  1.409  0.020  1.409
 1RK  C36  C35  aromatic  1.414  0.020  1.414
 1RK  C34  C35  aromatic  1.373  0.020  1.373
 1RK  C35  C38  single    1.479  0.020  1.479
 1RK  C38  O40  double    1.209  0.020  1.209
 1RK  C38  O39  single    1.327  0.020  1.327
 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  O39  H7   single    0.850  0.020  0.980
 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   109.18  3.000
 1RK  H3   C29  H1   108.71  3.000
 1RK  H2   C29  H1   108.73  3.000
 1RK  H3   C29  O28  112.04  3.000
 1RK  H2   C29  O28  111.86  3.000
 1RK  H1   C29  O28  106.19  3.000
 1RK  C27  O28  C29  119.92  3.000
 1RK  C15  C27  C30  120.88  3.000
 1RK  C30  C27  O28  121.74  3.000
 1RK  C15  C27  O28  117.38  3.000
 1RK  H4   C30  C31  119.06  3.000
 1RK  H4   C30  C27  120.76  3.000
 1RK  C31  C30  C27  120.18  3.000
 1RK  H5   C31  C32  119.35  3.000
 1RK  H5   C31  C30  119.70  3.000
 1RK  C32  C31  C30  120.95  3.000
 1RK  C33  C32  C34  120.35  3.000
 1RK  C34  C32  C31  120.68  3.000
 1RK  C33  C32  C31  118.96  3.000
 1RK  H6   C34  C35  121.17  3.000
 1RK  H6   C34  C32  117.94  3.000
 1RK  C35  C34  C32  120.88  3.000
 1RK  C36  C35  C38  118.41  3.000
 1RK  C38  C35  C34  122.59  3.000
 1RK  C36  C35  C34  119.00  3.000
 1RK  O39  C38  O40  122.97  3.000
 1RK  O39  C38  C35  113.39  3.000
 1RK  O40  C38  C35  123.64  3.000
 1RK  H7   O39  C38  109.85  3.000
 1RK  H8   C36  C37  119.47  3.000
 1RK  H8   C36  C35  119.47  3.000
 1RK  C37  C36  C35  121.06  3.000
 1RK  H9   C37  C33  120.49  3.000
 1RK  H9   C37  C36  118.09  3.000
 1RK  C33  C37  C36  121.40  3.000
 1RK  C15  C33  C37  122.79  3.000
 1RK  C37  C33  C32  117.27  3.000
 1RK  C15  C33  C32  119.94  3.000
 1RK  C14  C15  C33  120.41  3.000
 1RK  C33  C15  C27  119.03  3.000
 1RK  C14  C15  C27  120.52  3.000
 1RK  H11  C14  H10  106.17  3.000
 1RK  H11  C14  N13  109.31  3.000
 1RK  H10  C14  N13  107.59  3.000
 1RK  H11  C14  C15  111.12  3.000
 1RK  H10  C14  C15  111.28  3.000
 1RK  N13  C14  C15  111.18  3.000
 1RK  C12  N13  C16  121.29  3.000
 1RK  C16  N13  C14  120.82  3.000
 1RK  C12  N13  C14  117.71  3.000
 1RK  C7   C16  O17  120.78  3.000
 1RK  O17  C16  N13  123.27  3.000
 1RK  C7   C16  N13  115.95  3.000
 1RK  C11  C12  C21  119.73  3.000
 1RK  C11  C12  N13  119.06  3.000
 1RK  C21  C12  N13  121.19  3.000
 1RK  H12  C21  C19  120.09  3.000
 1RK  H12  C21  C12  119.81  3.000
 1RK  C19  C21  C12  120.10  3.000
 1RK  H13  C19  C20  120.25  3.000
 1RK  H13  C19  C21  119.69  3.000
 1RK  C20  C19  C21  120.05  3.000
 1RK  H14  C20  C18  119.68  3.000
 1RK  H14  C20  C19  120.19  3.000
 1RK  C18  C20  C19  120.12  3.000
 1RK  H15  C18  C11  119.47  3.000
 1RK  H15  C18  C20  120.64  3.000
 1RK  C11  C18  C20  119.88  3.000
 1RK  O10  C11  C18  120.84  3.000
 1RK  O10  C11  C12  119.04  3.000
 1RK  C18  C11  C12  120.09  3.000
 1RK  C9   O10  C11  117.72  3.000
 1RK  C7   C9   C26  112.41  3.000
 1RK  C26  C9   C22  108.66  3.000
 1RK  C7   C9   C22  111.00  3.000
 1RK  C26  C9   O10  105.32  3.000
 1RK  C7   C9   O10  109.18  3.000
 1RK  C22  C9   O10  110.12  3.000
 1RK  H17  C22  H16  106.84  3.000
 1RK  H17  C22  C23  109.80  3.000
 1RK  H16  C22  C23  109.03  3.000
 1RK  H17  C22  C9   111.11  3.000
 1RK  H16  C22  C9   108.85  3.000
 1RK  C23  C22  C9   111.08  3.000
 1RK  H19  C23  H18  107.12  3.000
 1RK  H19  C23  O24  106.96  3.000
 1RK  H18  C23  O24  110.54  3.000
 1RK  H19  C23  C22  109.79  3.000
 1RK  H18  C23  C22  110.35  3.000
 1RK  O24  C23  C22  111.92  3.000
 1RK  C25  O24  C23  112.38  3.000
 1RK  H21  C25  H20  107.27  3.000
 1RK  H21  C25  C26  109.69  3.000
 1RK  H20  C25  C26  110.25  3.000
 1RK  H21  C25  O24  106.91  3.000
 1RK  H20  C25  O24  110.83  3.000
 1RK  C26  C25  O24  111.72  3.000
 1RK  H23  C26  H22  107.53  3.000
 1RK  H23  C26  C25  109.34  3.000
 1RK  H22  C26  C25  108.84  3.000
 1RK  H23  C26  C9   111.02  3.000
 1RK  H22  C26  C9   108.88  3.000
 1RK  C25  C26  C9   111.13  3.000
 1RK  H24  C7   N6   106.64  3.000
 1RK  H24  C7   C9   108.42  3.000
 1RK  N6   C7   C9   112.10  3.000
 1RK  H24  C7   C16  109.86  3.000
 1RK  C9   C7   C16  110.15  3.000
 1RK  N6   C7   C16  109.60  3.000
 1RK  H25  N6   C5   118.42  3.000
 1RK  H25  N6   C7   117.57  3.000
 1RK  C5   N6   C7   123.36  3.000
 1RK  C3   C5   O8   122.34  3.000
 1RK  C3   C5   N6   114.25  3.000
 1RK  O8   C5   N6   123.40  3.000
 1RK  H26  C3   N1   111.82  3.000
 1RK  H26  C3   C4   108.14  3.000
 1RK  N1   C3   C4   110.38  3.000
 1RK  H26  C3   C5   108.58  3.000
 1RK  C4   C3   C5   108.47  3.000
 1RK  N1   C3   C5   109.38  3.000
 1RK  H29  C4   H28  108.39  3.000
 1RK  H29  C4   H27  108.53  3.000
 1RK  H28  C4   H27  107.63  3.000
 1RK  H29  C4   C3   110.82  3.000
 1RK  H28  C4   C3   110.17  3.000
 1RK  H27  C4   C3   111.19  3.000
 1RK  H30  N1   C2   109.16  3.000
 1RK  H30  N1   C3   108.60  3.000
 1RK  C2   N1   C3   113.47  3.000
 1RK  H34  C2   H33  107.48  3.000
 1RK  H34  C2   H32  106.94  3.000
 1RK  H33  C2   H32  107.94  3.000
 1RK  H34  C2   N1   110.57  3.000
 1RK  H33  C2   N1   114.08  3.000
 1RK  H32  C2   N1   109.54  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  H7   O39  C38  C35   180.00   0.0  0
 1RK  CONST_41  H25  N6   C5   O8    180.00   0.0  0
 1RK  Var_01    O24  C23  C22  C9    -55.62  30.0  1
 1RK  Var_02    O24  C25  C26  C9     56.08  30.0  1
 1RK  Var_03    C25  C26  C9   C22   -51.78  30.0  3
 1RK  Var_04    C26  C9   C22  C23    51.51  30.0  3
 1RK  Var_05    C26  C25  O24  C23   -59.36  30.0  1
 1RK  Var_06    N13  C14  C15  C27  -108.34  30.0  2
 1RK  Var_07    C15  C27  O28  C29   172.16  30.0  2
 1RK  Var_08    O40  C38  C35  C34  -178.66  30.0  2
 1RK  Var_09    H1   C29  O28  C27  -175.64  30.0  3
 1RK  Var_10    H32  C2   N1   C3   -172.76  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
 1RK  plan-5  H7   0.020

