# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:27:22 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
#
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
 29K  29K  (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one  ligand  63  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_29K
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
 29K  C10  C  CR56  0  -0.217   1.7000   0.7793  -0.6762
 29K  C13  C  CR56  0   0.330  -0.5992  -0.5305   0.2213
 29K  C15  C  CR56  0   0.046   0.0953  -2.6517  -0.2371
 29K  C17  C  CR16  0  -0.329  -1.9324  -3.8622   0.4039
 29K  C20  C  CR16  0  -0.419   0.7002  -3.8487  -0.6235
 29K  C24  C  CH2   0  -0.434  -5.1803  -0.0760   0.1100
 29K  C28  C  CR56  0   0.336  -0.9256   3.0510   0.5554
 29K  C02  C  CR5   0   0.490   2.9947   1.1918  -1.2561
 29K  N03  N  NR15  0  -0.659   3.6380   0.0439  -1.5681
 29K  C04  C  CR15  0  -0.121   2.9564  -1.1598  -1.1488
 29K  C05  C  CH2   0  -0.430   3.7684  -1.9369  -0.0992
 29K  C06  C  CH1   0  -0.239   4.1624  -1.1854   1.1779
 29K  C07  C  CH3   0  -0.651   3.0427  -1.1245   2.2143
 29K  C08  C  CH3   0  -0.654   5.3928  -1.8485   1.7945
 29K  C09  C  CR56  0   0.024   1.6501  -0.5983  -0.6727
 29K  C11  C  CR56  0   0.075   0.6217   1.5441  -0.1913
 29K  C12  C  CR56  0   0.282  -0.5207   0.8693   0.2835
 29K  C14  C  CR56  0   0.032   0.4966  -1.2716  -0.2630
 29K  C16  C  CR56  0   0.353  -1.2212  -2.6726   0.2664
 29K  C18  C  CR16  0  -0.271  -1.3040  -5.0352   0.0259
 29K  C19  C  CR16  0  -0.264  -0.0018  -5.0321  -0.4874
 29K  N21  N  NR5   0  -0.633  -1.6189  -1.3865   0.5572
 29K  C23  C  CH2   0  -0.451  -3.7769  -0.5132  -0.2881
 29K  C25  C  CH2   0  -0.271  -5.9636   0.4759  -1.0713
 29K  N26  N  NH2   0  -0.800  -7.3040   0.8762  -0.6689
 29K  N27  N  NR15  0  -0.797  -1.4356   1.7940   0.7203
 29K  C29  C  CR16  0  -0.320  -1.5073   4.2755   0.8745
 29K  C30  C  CR16  0  -0.276  -0.7809   5.4172   0.5963
 29K  C31  C  CR16  0  -0.262   0.4942   5.3437   0.0180
 29K  C32  C  CR16  0  -0.403   1.0682   4.1255  -0.2919
 29K  C33  C  CR56  0   0.029   0.3577   2.9510  -0.0223
 29K  H1   H  HCR6  0   0.268  -2.9432  -3.8833   0.7891
 29K  H2   H  HCR6  0   0.248   1.6996  -3.8628  -1.0375
 29K  H3   H  HCH2  0   0.282  -3.4592  -1.8806   1.3483
 29K  H4   H  HCH2  0   0.259  -2.9473  -0.2714   1.7104
 29K  H5   H  HCH2  0   0.226  -5.7270  -0.9175   0.5457
 29K  H6   H  HCH2  0   0.218  -5.1151   0.6919   0.8897
 29K  H7   H  HNR5  0   0.397   4.5859   0.0363  -1.9105
 29K  H8   H  HCR5  0   0.274   2.8006  -1.8237  -2.0069
 29K  H9   H  HCH2  0   0.236   3.2248  -2.8461   0.1699
 29K  H10  H  HCH2  0   0.245   4.6754  -2.2774  -0.6087
 29K  H11  H  HCH1  0   0.222   4.4414  -0.1610   0.9091
 29K  H12  H  HCH3  0   0.237   2.1615  -0.5946   1.8559
 29K  H13  H  HCH3  0   0.212   2.7269  -2.1300   2.5024
 29K  H14  H  HCH3  0   0.225   3.3841  -0.6146   3.1172
 29K  H15  H  HCH3  0   0.226   6.2395  -1.8443   1.1061
 29K  H16  H  HCH3  0   0.226   5.7005  -1.3326   2.7055
 29K  H17  H  HCH3  0   0.215   5.1854  -2.8885   2.0584
 29K  H18  H  HCR6  0   0.258  -1.8346  -5.9730   0.1270
 29K  H19  H  HCR6  0   0.254   0.4579  -5.9661  -0.7816
 29K  H20  H  HCH2  0   0.231  -3.2548   0.3216  -0.7660
 29K  H21  H  HCH2  0   0.244  -3.8303  -1.3092  -1.0363
 29K  H22  H  HCH2  0   0.191  -5.3818   1.2890  -1.5298
 29K  H23  H  HCH2  0   0.216  -6.0540  -0.3020  -1.8346
 29K  H24  H  HNH2  0   0.338  -7.2411   1.6801  -0.0558
 29K  H25  H  HNH2  0   0.346  -7.8159   1.1967  -1.4810
 29K  H27  H  HNR5  0   0.410  -2.2969   1.5974   1.1986
 29K  H28  H  HCR6  0   0.263  -2.4918   4.3294   1.3214
 29K  H29  H  HCR6  0   0.256  -1.2058   6.3852   0.8278
 29K  H30  H  HCR6  0   0.250   1.0357   6.2577  -0.1880
 29K  H31  H  HCR6  0   0.262   2.0515   4.0772  -0.7358
 29K  C22  C  CH2   0  -0.350  -2.9733  -1.0108   0.9071
 29K  O01  O  O     0  -0.479   3.4200   2.3219  -1.4503

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
 29K  C07  C06  single    1.527  0.020  1.527
 29K  C08  C06  single    1.528  0.020  1.528
 29K  C06  C05  single    1.533  0.020  1.533
 29K  C05  C04  single    1.538  0.020  1.538
 29K  N03  C04  single    1.445  0.020  1.445
 29K  N03  C02  single    1.352  0.020  1.352
 29K  C04  C09  single    1.500  0.020  1.500
 29K  C19  C20  aromatic  1.383  0.020  1.383
 29K  C19  C18  aromatic  1.400  0.020  1.400
 29K  C20  C15  aromatic  1.396  0.020  1.396
 29K  C02  O01  double    1.223  0.020  1.223
 29K  C02  C10  single    1.477  0.020  1.477
 29K  C09  C10  aromatic  1.378  0.020  1.378
 29K  C09  C14  aromatic  1.397  0.020  1.397
 29K  C15  C14  aromatic  1.437  0.020  1.437
 29K  C15  C16  aromatic  1.410  0.020  1.410
 29K  C18  C17  aromatic  1.383  0.020  1.383
 29K  C10  C11  aromatic  1.408  0.020  1.408
 29K  C14  C13  aromatic  1.409  0.020  1.409
 29K  C17  C16  aromatic  1.393  0.020  1.393
 29K  C16  N21  aromatic  1.377  0.020  1.377
 29K  C11  C12  aromatic  1.409  0.020  1.409
 29K  C11  C33  aromatic  1.441  0.020  1.441
 29K  C13  N21  aromatic  1.373  0.020  1.373
 29K  C13  C12  aromatic  1.403  0.020  1.403
 29K  N21  C22  single    1.448  0.020  1.448
 29K  C12  N27  aromatic  1.372  0.020  1.372
 29K  C32  C33  aromatic  1.399  0.020  1.399
 29K  C32  C31  aromatic  1.382  0.020  1.382
 29K  C33  C28  aromatic  1.411  0.020  1.411
 29K  C31  C30  aromatic  1.402  0.020  1.402
 29K  C22  C23  single    1.524  0.020  1.524
 29K  N27  C28  aromatic  1.367  0.020  1.367
 29K  C28  C29  aromatic  1.393  0.020  1.393
 29K  C30  C29  aromatic  1.381  0.020  1.381
 29K  C23  C24  single    1.523  0.020  1.523
 29K  C25  C24  single    1.521  0.020  1.521
 29K  C25  N26  single    1.456  0.020  1.456
 29K  C17  H1   single    0.930  0.020  1.080
 29K  C20  H2   single    0.930  0.020  1.080
 29K  C22  H3   single    0.970  0.020  1.090
 29K  C22  H4   single    0.970  0.020  1.090
 29K  C24  H5   single    0.970  0.020  1.090
 29K  C24  H6   single    0.970  0.020  1.090
 29K  N03  H7   single    0.860  0.020  1.020
 29K  C04  H8   single    0.970  0.020  1.090
 29K  C05  H9   single    0.970  0.020  1.090
 29K  C05  H10  single    0.970  0.020  1.090
 29K  C06  H11  single    0.970  0.020  1.090
 29K  C07  H12  single    0.970  0.020  1.090
 29K  C07  H13  single    0.970  0.020  1.090
 29K  C07  H14  single    0.970  0.020  1.090
 29K  C08  H15  single    0.970  0.020  1.090
 29K  C08  H16  single    0.970  0.020  1.090
 29K  C08  H17  single    0.970  0.020  1.090
 29K  C18  H18  single    0.930  0.020  1.080
 29K  C19  H19  single    0.930  0.020  1.080
 29K  C23  H20  single    0.970  0.020  1.090
 29K  C23  H21  single    0.970  0.020  1.090
 29K  C25  H22  single    0.970  0.020  1.090
 29K  C25  H23  single    0.970  0.020  1.090
 29K  N26  H24  single    0.890  0.020  1.040
 29K  N26  H25  single    0.890  0.020  1.040
 29K  N27  H27  single    0.860  0.020  1.020
 29K  C29  H28  single    0.930  0.020  1.080
 29K  C30  H29  single    0.930  0.020  1.080
 29K  C31  H30  single    0.930  0.020  1.080
 29K  C32  H31  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
 29K  C11  C10  C09  120.95  3.000
 29K  C11  C10  C02  130.88  3.000
 29K  C09  C10  C02  108.17  3.000
 29K  N21  C13  C14  109.50  3.000
 29K  N21  C13  C12  130.73  3.000
 29K  C14  C13  C12  119.76  3.000
 29K  C16  C15  C14  106.35  3.000
 29K  C16  C15  C20  119.40  3.000
 29K  C14  C15  C20  134.22  3.000
 29K  H1   C17  C18  120.34  3.000
 29K  H1   C17  C16  121.93  3.000
 29K  C18  C17  C16  117.73  3.000
 29K  H2   C20  C19  119.71  3.000
 29K  H2   C20  C15  121.16  3.000
 29K  C19  C20  C15  119.13  3.000
 29K  H6   C24  H5   106.58  3.000
 29K  H6   C24  C25  109.19  3.000
 29K  H5   C24  C25  109.33  3.000
 29K  H6   C24  C23  109.40  3.000
 29K  H5   C24  C23  110.11  3.000
 29K  C25  C24  C23  112.07  3.000
 29K  C33  C28  C29  122.42  3.000
 29K  C29  C28  N27  128.70  3.000
 29K  C33  C28  N27  108.89  3.000
 29K  N03  C02  O01  125.61  3.000
 29K  O01  C02  C10  128.69  3.000
 29K  N03  C02  C10  105.69  3.000
 29K  H7   N03  C04  122.39  3.000
 29K  H7   N03  C02  122.16  3.000
 29K  C04  N03  C02  114.56  3.000
 29K  H8   C04  C09  110.58  3.000
 29K  H8   C04  C05  107.66  3.000
 29K  C09  C04  C05  115.63  3.000
 29K  H8   C04  N03  110.14  3.000
 29K  C09  C04  N03  101.02  3.000
 29K  C05  C04  N03  111.70  3.000
 29K  H10  C05  H9   105.54  3.000
 29K  H10  C05  C06  109.10  3.000
 29K  H9   C05  C06  109.29  3.000
 29K  H10  C05  C04  106.08  3.000
 29K  H9   C05  C04  109.02  3.000
 29K  C06  C05  C04  117.16  3.000
 29K  H11  C06  C08  107.45  3.000
 29K  H11  C06  C07  108.43  3.000
 29K  C08  C06  C07  109.51  3.000
 29K  H11  C06  C05  108.63  3.000
 29K  C08  C06  C05  109.30  3.000
 29K  C07  C06  C05  113.36  3.000
 29K  H14  C07  H13  107.59  3.000
 29K  H14  C07  H12  107.34  3.000
 29K  H13  C07  H12  107.50  3.000
 29K  H14  C07  C06  110.53  3.000
 29K  H13  C07  C06  110.74  3.000
 29K  H12  C07  C06  112.92  3.000
 29K  H17  C08  H16  107.57  3.000
 29K  H17  C08  H15  107.66  3.000
 29K  H16  C08  H15  107.82  3.000
 29K  H17  C08  C06  110.96  3.000
 29K  H16  C08  C06  111.03  3.000
 29K  H15  C08  C06  111.63  3.000
 29K  C14  C09  C04  129.19  3.000
 29K  C14  C09  C10  120.82  3.000
 29K  C04  C09  C10  109.99  3.000
 29K  C33  C11  C12  106.22  3.000
 29K  C33  C11  C10  135.30  3.000
 29K  C12  C11  C10  118.47  3.000
 29K  N27  C12  C11  108.97  3.000
 29K  N27  C12  C13  130.46  3.000
 29K  C11  C12  C13  120.53  3.000
 29K  C09  C14  C15  134.31  3.000
 29K  C15  C14  C13  106.36  3.000
 29K  C09  C14  C13  119.31  3.000
 29K  N21  C16  C17  129.00  3.000
 29K  N21  C16  C15  109.34  3.000
 29K  C17  C16  C15  121.66  3.000
 29K  H18  C18  C19  119.49  3.000
 29K  H18  C18  C17  119.12  3.000
 29K  C19  C18  C17  121.39  3.000
 29K  H19  C19  C18  119.55  3.000
 29K  H19  C19  C20  119.76  3.000
 29K  C18  C19  C20  120.69  3.000
 29K  C16  N21  C22  124.28  3.000
 29K  C22  N21  C13  126.29  3.000
 29K  C16  N21  C13  108.43  3.000
 29K  H21  C23  H20  106.24  3.000
 29K  H21  C23  C24  110.04  3.000
 29K  H20  C23  C24  109.56  3.000
 29K  H21  C23  C22  108.95  3.000
 29K  H20  C23  C22  109.88  3.000
 29K  C24  C23  C22  112.00  3.000
 29K  H23  C25  H22  106.18  3.000
 29K  H23  C25  N26  108.21  3.000
 29K  H22  C25  N26  113.52  3.000
 29K  H23  C25  C24  109.06  3.000
 29K  H22  C25  C24  108.64  3.000
 29K  N26  C25  C24  111.05  3.000
 29K  H25  N26  H24  105.40  3.000
 29K  H25  N26  C25  109.33  3.000
 29K  H24  N26  C25  109.17  3.000
 29K  H27  N27  C12  126.25  3.000
 29K  H27  N27  C28  123.88  3.000
 29K  C12  N27  C28  109.43  3.000
 29K  H28  C29  C30  121.35  3.000
 29K  H28  C29  C28  121.21  3.000
 29K  C30  C29  C28  117.44  3.000
 29K  H29  C30  C31  119.48  3.000
 29K  H29  C30  C29  119.32  3.000
 29K  C31  C30  C29  121.20  3.000
 29K  H30  C31  C32  119.60  3.000
 29K  H30  C31  C30  119.30  3.000
 29K  C32  C31  C30  121.10  3.000
 29K  H31  C32  C33  120.27  3.000
 29K  H31  C32  C31  120.66  3.000
 29K  C33  C32  C31  119.07  3.000
 29K  C32  C33  C11  134.74  3.000
 29K  C32  C33  C28  118.78  3.000
 29K  C11  C33  C28  106.49  3.000
 29K  H4   C22  H3   104.67  3.000
 29K  H4   C22  C23  111.62  3.000
 29K  H3   C22  C23  110.07  3.000
 29K  H4   C22  N21  109.33  3.000
 29K  H3   C22  N21  107.92  3.000
 29K  C23  C22  N21  112.85  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
 29K  CONST_01  C15  C14  C09  C10   180.00   0.0  0
 29K  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 29K  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 29K  CONST_04  N27  C12  C11  C10   180.00   0.0  0
 29K  CONST_05  C32  C33  C11  C10     0.00   0.0  0
 29K  CONST_06  C28  C33  C11  C10   180.00   0.0  0
 29K  CONST_07  C20  C15  C14  C13   180.00   0.0  0
 29K  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 29K  CONST_09  C15  C16  N21  C13     0.00   0.0  0
 29K  CONST_10  C17  C16  N21  C13   180.00   0.0  0
 29K  CONST_11  C33  C11  C12  C13   180.00   0.0  0
 29K  CONST_12  C28  N27  C12  C13   180.00   0.0  0
 29K  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 29K  CONST_14  N21  C13  C14  C15     0.00   0.0  0
 29K  CONST_15  C12  C13  C14  C15   180.00   0.0  0
 29K  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 29K  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 29K  CONST_18  C20  C15  C16  C17     0.00   0.0  0
 29K  CONST_19  C14  C15  C16  C17   180.00   0.0  0
 29K  CONST_20  C09  C14  C15  C20     0.00   0.0  0
 29K  CONST_21  N21  C16  C15  C20   180.00   0.0  0
 29K  CONST_22  C12  C11  C33  C28     0.00   0.0  0
 29K  CONST_23  C31  C32  C33  C28     0.00   0.0  0
 29K  CONST_24  C11  C12  N27  C28     0.00   0.0  0
 29K  CONST_25  C31  C30  C29  C28     0.00   0.0  0
 29K  CONST_26  C12  C11  C10  C09     0.00   0.0  0
 29K  CONST_27  C33  C11  C10  C09   180.00   0.0  0
 29K  CONST_28  C16  C15  C14  C09   180.00   0.0  0
 29K  CONST_29  N21  C13  C14  C09   180.00   0.0  0
 29K  CONST_30  C12  C13  C14  C09     0.00   0.0  0
 29K  CONST_31  C14  C09  C10  C11     0.00   0.0  0
 29K  CONST_32  C14  C13  C12  C11     0.00   0.0  0
 29K  CONST_33  N21  C13  C12  C11   180.00   0.0  0
 29K  CONST_34  C31  C32  C33  C11   180.00   0.0  0
 29K  CONST_35  N27  C28  C33  C11     0.00   0.0  0
 29K  CONST_36  C29  C28  C33  C11   180.00   0.0  0
 29K  CONST_37  C32  C33  C11  C12   180.00   0.0  0
 29K  CONST_38  C16  N21  C13  C12   180.00   0.0  0
 29K  CONST_39  C33  C28  N27  C12     0.00   0.0  0
 29K  CONST_40  C29  C28  N27  C12   180.00   0.0  0
 29K  CONST_41  C19  C20  C15  C14   180.00   0.0  0
 29K  CONST_42  N21  C16  C15  C14     0.00   0.0  0
 29K  CONST_43  C16  N21  C13  C14     0.00   0.0  0
 29K  CONST_44  N27  C12  C13  C14   180.00   0.0  0
 29K  CONST_45  C19  C20  C15  C16     0.00   0.0  0
 29K  CONST_46  C19  C18  C17  C16     0.00   0.0  0
 29K  CONST_47  N21  C16  C17  C18   180.00   0.0  0
 29K  CONST_48  N27  C12  C13  N21     0.00   0.0  0
 29K  CONST_49  C33  C11  C12  N27     0.00   0.0  0
 29K  CONST_50  C32  C33  C28  N27   180.00   0.0  0
 29K  CONST_51  C30  C29  C28  N27   180.00   0.0  0
 29K  CONST_52  C32  C33  C28  C29     0.00   0.0  0
 29K  CONST_53  C32  C31  C30  C29     0.00   0.0  0
 29K  CONST_54  C33  C32  C31  C30     0.00   0.0  0
 29K  CONST_55  C33  C28  C29  C30     0.00   0.0  0
 29K  CONST_56  C04  N03  C02  C10     0.00   0.0  0
 29K  CONST_57  C22  N21  C16  C15   180.00   0.0  0
 29K  CONST_58  C22  N21  C16  C17     0.00   0.0  0
 29K  CONST_59  C14  C13  N21  C22   180.00   0.0  0
 29K  CONST_60  C12  C13  N21  C22     0.00   0.0  0
 29K  CONST_61  C04  N03  C02  O01   180.00   0.0  0
 29K  CONST_62  H27  N27  C12  C13     0.00   0.0  0
 29K  CONST_63  H19  C19  C20  C15   180.00   0.0  0
 29K  CONST_64  H1   C17  C16  C15   180.00   0.0  0
 29K  CONST_65  H18  C18  C19  C20   180.00   0.0  0
 29K  CONST_66  H31  C32  C33  C28   180.00   0.0  0
 29K  CONST_67  H29  C30  C29  C28   180.00   0.0  0
 29K  CONST_68  H2   C20  C15  C14     0.00   0.0  0
 29K  CONST_69  H28  C29  C28  N27     0.00   0.0  0
 29K  CONST_70  H30  C31  C30  C29   180.00   0.0  0
 29K  CONST_71  H7   N03  C02  C10   180.00   0.0  0
 29K  Var_01    C23  C22  N21  C13    71.67  30.0  2
 29K  Var_02    N21  C22  C23  C24  -177.92  30.0  2
 29K  Var_03    C07  C06  C05  C04    81.19  30.0  2
 29K  Var_04    C25  C24  C23  C22   177.58  30.0  3
 29K  Var_05    N26  C25  C24  C23   179.52  30.0  1
 29K  Var_06    H24  N26  C25  C24    67.88  30.0  3
 29K  Var_07    H12  C07  C06  C05   -61.92  30.0  3
 29K  Var_08    H15  C08  C06  C05    59.45  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
 29K  chir_01  C04  C05  N03  C09  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
 29K  plan-1  C10  0.020
 29K  plan-1  C13  0.020
 29K  plan-1  C15  0.020
 29K  plan-1  C17  0.020
 29K  plan-1  C20  0.020
 29K  plan-1  C28  0.020
 29K  plan-1  C02  0.020
 29K  plan-1  N03  0.020
 29K  plan-1  C04  0.020
 29K  plan-1  C09  0.020
 29K  plan-1  C11  0.020
 29K  plan-1  C12  0.020
 29K  plan-1  C14  0.020
 29K  plan-1  C16  0.020
 29K  plan-1  C18  0.020
 29K  plan-1  C19  0.020
 29K  plan-1  N21  0.020
 29K  plan-1  N27  0.020
 29K  plan-1  C29  0.020
 29K  plan-1  C30  0.020
 29K  plan-1  C31  0.020
 29K  plan-1  C32  0.020
 29K  plan-1  C33  0.020
 29K  plan-1  H1   0.020
 29K  plan-1  H2   0.020
 29K  plan-1  H7   0.020
 29K  plan-1  H18  0.020
 29K  plan-1  H19  0.020
 29K  plan-1  H27  0.020
 29K  plan-1  H28  0.020
 29K  plan-1  H29  0.020
 29K  plan-1  H30  0.020
 29K  plan-1  H31  0.020
 29K  plan-1  C22  0.020
 29K  plan-1  O01  0.020

