# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:09:58 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C[C@@H]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6
#
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
 M61  M61  'N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide'  ligand  72  40  .  2022-07-23  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_M61
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
 M61  C     C  CR6   0   0.033   -3.2130  -0.6927   0.1486
 M61  N     N  N     0  -0.431   -2.2911  -2.2799   1.6886
 M61  O     O  O     0  -0.379    0.6192   0.0667  -1.0827
 M61  S     S  S     0   1.500    5.7439   2.2939   0.4747
 M61  C1    C  CR16  0  -0.123   -3.3179  -1.7372   1.0776
 M61  C2    C  CR6   0   0.247   -1.0489  -1.8282   1.4517
 M61  C3    C  CR6   0  -0.070   -0.8237  -0.8136   0.5114
 M61  C4    C  CR16  0  -0.242   -1.9289  -0.2610  -0.1364
 M61  C5    C  C1    0  -0.300   -0.0296  -2.5184   2.2119
 M61  C6    C  C1    0  -0.314    1.2325  -2.1479   2.4751
 M61  C7    C  CR6   0   0.148    1.9544  -0.9560   2.0822
 M61  C8    C  CR6   0  -0.061    1.6218  -0.1036   1.0161
 M61  C9    C  C     0   0.309    0.4985  -0.3055   0.0682
 M61  C10   C  CR16  0  -0.315    3.1106  -0.6643   2.8219
 M61  C11   C  CR16  0  -0.238    3.8757   0.4536   2.5753
 M61  C12   C  CR6   0   0.289    3.5272   1.3029   1.5271
 M61  C13   C  CR16  0  -0.274    2.4353   0.9961   0.7380
 M61  C14   C  CR5   0  -0.157   -4.3802  -0.1168  -0.4986
 M61  C15   C  CH3   0  -0.522    4.6925   2.1588  -1.9481
 M61  N16   N  N     0  -0.584    5.4187   1.4691  -0.8935
 M61  C17   C  CH2   0  -0.319    6.1104   0.2267  -1.2085
 M61  O18   O  OS    0  -0.644    6.5862   1.4471   1.2950
 M61  O19   O  OS    0  -0.654    6.1433   3.6556   0.1733
 M61  N20   N  NC1   0  -0.822    4.2900   2.4683   1.2776
 M61  C21   C  CH1   0   0.032    5.3294  -1.0101  -0.8100
 M61  C22   C  CH2   0  -0.178    6.1523  -2.2687  -1.0498
 M61  O23   O  O2    0  -0.488    5.3984  -3.4289  -0.7787
 M61  C24   C  CH2   0  -0.198    4.2107  -3.4561  -1.5442
 M61  C25   C  CH2   0  -0.196    3.3858  -2.2110  -1.2949
 M61  O26   O  O2    0  -0.483    4.1397  -1.0504  -1.5685
 M61  C27   C  CR15  0   0.037   -5.7051  -0.2003  -0.1085
 M61  N28   N  NR5   0  -0.287   -6.4240   0.4796  -1.0132
 M61  N29   N  N     0  -0.273   -5.6635   1.0119  -1.9670
 M61  C30   C  CR15  0  -0.098   -4.4288   0.6606  -1.6738
 M61  C31   C  CH1   0  -0.077   -7.8529   0.7564  -0.9864
 M61  C32   C  CH2   0  -0.440   -8.1895   1.8547   0.0185
 M61  C33   C  CH2   0  -0.321   -9.6961   2.1169   0.0126
 M61  N34   N  NH1   0  -0.573  -10.5025   0.9301   0.2382
 M61  C35   C  CH2   0  -0.321  -10.1623  -0.1353  -0.6879
 M61  C36   C  CH2   0  -0.457   -8.6748  -0.4957  -0.7059
 M61  H1    H  HCR6  0   0.267   -4.2904  -2.1549   1.3191
 M61  H4    H  HCR6  0   0.272   -1.7745   0.5312  -0.8574
 M61  H5    H  H     0   0.275   -0.3816  -3.4287   2.6813
 M61  H6    H  H     0   0.274    1.7882  -2.8061   3.1328
 M61  H10   H  HCR6  0   0.273    3.3943  -1.3277   3.6290
 M61  H11   H  HCR6  0   0.279    4.7303   0.6748   3.1993
 M61  H13   H  HCR6  0   0.266    2.1933   1.6346  -0.1010
 M61  H15   H  HCH3  0   0.253    5.3598   2.6992  -2.6214
 M61  H15A  H  HCH3  0   0.268    4.1231   1.4269  -2.5132
 M61  H15B  H  HCH3  0   0.244    3.9760   2.8664  -1.5341
 M61  H17   H  HCH2  0   0.268    6.2922   0.2219  -2.2858
 M61  H17A  H  HCH2  0   0.273    7.0918   0.2004  -0.7370
 M61  HN20  H  HNC1  0   0.421    3.7558   3.2548   0.9241
 M61  H21   H  HCH1  0   0.217    5.0849  -0.9502   0.2623
 M61  H22   H  HCH2  0   0.204    6.5208  -2.2791  -2.0871
 M61  H22A  H  HCH2  0   0.242    7.0192  -2.2827  -0.3865
 M61  H24   H  HCH2  0   0.208    4.4451  -3.5417  -2.6149
 M61  H24A  H  HCH2  0   0.239    3.6504  -4.3457  -1.2512
 M61  H25   H  HCH2  0   0.239    2.5126  -2.1986  -1.9484
 M61  H25A  H  HCH2  0   0.201    3.0298  -2.2022  -0.2557
 M61  H27   H  HCR5  0   0.299   -6.1623  -0.6756   0.7440
 M61  H30   H  HCR5  0   0.264   -3.6131   0.9552  -2.3175
 M61  H31   H  HCH1  0   0.266   -8.0879   1.1112  -1.9932
 M61  H32   H  HCH2  0   0.230   -7.8738   1.5436   1.0199
 M61  H32A  H  HCH2  0   0.245   -7.6457   2.7700  -0.2278
 M61  H33   H  HCH2  0   0.245   -9.9455   2.8656   0.7661
 M61  H33A  H  HCH2  0   0.223   -9.9803   2.5415  -0.9565
 M61  HN34  H  HNH1  0   0.342  -10.3615   0.6053   1.1879
 M61  H35   H  HCH2  0   0.246  -10.7525  -1.0199  -0.4438
 M61  H35A  H  HCH2  0   0.224  -10.4654   0.1775  -1.6928
 M61  H36   H  HCH2  0   0.251   -8.4798  -1.2568  -1.4651
 M61  H36A  H  HCH2  0   0.229   -8.4011  -0.9209   0.2650

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
 M61  C    C1    aromatic  1.402  0.020  1.402
 M61  C    C4    aromatic  1.384  0.020  1.384
 M61  C    C14   single    1.454  0.020  1.454
 M61  N    C1    aromatic  1.312  0.020  1.312
 M61  N    C2    aromatic  1.343  0.020  1.343
 M61  O    C9    double    1.216  0.020  1.216
 M61  S    N16   single    1.630  0.020  1.630
 M61  S    O18   double    1.449  0.020  1.449
 M61  S    O19   double    1.451  0.020  1.451
 M61  S    N20   single    1.670  0.020  1.670
 M61  C2   C3    aromatic  1.402  0.020  1.402
 M61  C2   C5    single    1.447  0.020  1.447
 M61  C3   C4    aromatic  1.395  0.020  1.395
 M61  C3   C9    single    1.484  0.020  1.484
 M61  C5   C6    double    1.341  0.020  1.341
 M61  C6   C7    single    1.448  0.020  1.448
 M61  C7   C8    aromatic  1.405  0.020  1.405
 M61  C7   C10   aromatic  1.403  0.020  1.403
 M61  C8   C9    single    1.484  0.020  1.484
 M61  C8   C13   aromatic  1.396  0.020  1.396
 M61  C10  C11   aromatic  1.377  0.020  1.377
 M61  C11  C12   aromatic  1.393  0.020  1.393
 M61  C12  C13   aromatic  1.382  0.020  1.382
 M61  C12  N20   single    1.415  0.020  1.415
 M61  C14  C27   aromatic  1.384  0.020  1.384
 M61  C14  C30   aromatic  1.410  0.020  1.410
 M61  C15  N16   single    1.454  0.020  1.454
 M61  N16  C17   single    1.456  0.020  1.456
 M61  C17  C21   single    1.516  0.020  1.516
 M61  C21  C22   single    1.523  0.020  1.523
 M61  C21  O26   single    1.412  0.020  1.412
 M61  C22  O23   single    1.410  0.020  1.410
 M61  O23  C24   single    1.413  0.020  1.413
 M61  C24  C25   single    1.514  0.020  1.514
 M61  C25  O26   single    1.411  0.020  1.411
 M61  C27  N28   aromatic  1.341  0.020  1.341
 M61  N28  N29   aromatic  1.331  0.020  1.331
 M61  N28  C31   single    1.456  0.020  1.456
 M61  N29  C30   aromatic  1.317  0.020  1.317
 M61  C31  C32   single    1.526  0.020  1.526
 M61  C31  C36   single    1.524  0.020  1.524
 M61  C32  C33   single    1.529  0.020  1.529
 M61  C33  N34   single    1.453  0.020  1.453
 M61  N34  C35   single    1.452  0.020  1.452
 M61  C35  C36   single    1.531  0.020  1.531
 M61  C1   H1    single    0.930  0.020  1.080
 M61  C4   H4    single    0.930  0.020  1.080
 M61  C5   H5    single    0.930  0.020  1.080
 M61  C6   H6    single    0.930  0.020  1.080
 M61  C10  H10   single    0.930  0.020  1.080
 M61  C11  H11   single    0.930  0.020  1.080
 M61  C13  H13   single    0.930  0.020  1.080
 M61  C15  H15   single    0.970  0.020  1.090
 M61  C15  H15A  single    0.970  0.020  1.090
 M61  C15  H15B  single    0.970  0.020  1.090
 M61  C17  H17   single    0.970  0.020  1.090
 M61  C17  H17A  single    0.970  0.020  1.090
 M61  N20  HN20  single    0.890  0.020  1.040
 M61  C21  H21   single    0.970  0.020  1.090
 M61  C22  H22   single    0.970  0.020  1.090
 M61  C22  H22A  single    0.970  0.020  1.090
 M61  C24  H24   single    0.970  0.020  1.090
 M61  C24  H24A  single    0.970  0.020  1.090
 M61  C25  H25   single    0.970  0.020  1.090
 M61  C25  H25A  single    0.970  0.020  1.090
 M61  C27  H27   single    0.930  0.020  1.080
 M61  C30  H30   single    0.930  0.020  1.080
 M61  C31  H31   single    0.970  0.020  1.090
 M61  C32  H32   single    0.970  0.020  1.090
 M61  C32  H32A  single    0.970  0.020  1.090
 M61  C33  H33   single    0.970  0.020  1.090
 M61  C33  H33A  single    0.970  0.020  1.090
 M61  N34  HN34  single    0.890  0.020  1.040
 M61  C35  H35   single    0.970  0.020  1.090
 M61  C35  H35A  single    0.970  0.020  1.090
 M61  C36  H36   single    0.970  0.020  1.090
 M61  C36  H36A  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
 M61  C14   C    C4    121.98  3.000
 M61  C14   C    C1    122.01  3.000
 M61  C4    C    C1    115.99  3.000
 M61  C2    N    C1    120.17  3.000
 M61  N20   S    O19   103.98  3.000
 M61  N20   S    O18   107.15  3.000
 M61  O19   S    O18   120.41  3.000
 M61  N20   S    N16   106.42  3.000
 M61  O19   S    N16   110.82  3.000
 M61  O18   S    N16   107.18  3.000
 M61  H1    C1   N     115.99  3.000
 M61  H1    C1   C     120.08  3.000
 M61  N     C1   C     123.93  3.000
 M61  C5    C2   C3    125.78  3.000
 M61  C5    C2   N     113.48  3.000
 M61  C3    C2   N     120.70  3.000
 M61  C9    C3   C4    115.56  3.000
 M61  C9    C3   C2    126.25  3.000
 M61  C4    C3   C2    118.09  3.000
 M61  H4    C4   C3    119.09  3.000
 M61  H4    C4   C     119.85  3.000
 M61  C3    C4   C     121.04  3.000
 M61  H5    C5   C6    116.93  3.000
 M61  H5    C5   C2    113.56  3.000
 M61  C6    C5   C2    129.36  3.000
 M61  H6    C6   C7    114.14  3.000
 M61  H6    C6   C5    115.71  3.000
 M61  C7    C6   C5    130.04  3.000
 M61  C10   C7   C8    117.97  3.000
 M61  C10   C7   C6    116.04  3.000
 M61  C8    C7   C6    125.97  3.000
 M61  C13   C8   C9    114.91  3.000
 M61  C13   C8   C7    119.42  3.000
 M61  C9    C8   C7    125.56  3.000
 M61  C8    C9   C3    122.02  3.000
 M61  C8    C9   O     119.21  3.000
 M61  C3    C9   O     118.43  3.000
 M61  H10   C10  C11   119.04  3.000
 M61  H10   C10  C7    118.78  3.000
 M61  C11   C10  C7    122.16  3.000
 M61  H11   C11  C12   120.48  3.000
 M61  H11   C11  C10   120.13  3.000
 M61  C12   C11  C10   119.38  3.000
 M61  N20   C12  C13   120.54  3.000
 M61  N20   C12  C11   119.99  3.000
 M61  C13   C12  C11   119.47  3.000
 M61  H13   C13  C12   119.26  3.000
 M61  H13   C13  C8    119.28  3.000
 M61  C12   C13  C8    121.45  3.000
 M61  C30   C14  C27   103.60  3.000
 M61  C30   C14  C     128.12  3.000
 M61  C27   C14  C     128.28  3.000
 M61  H15B  C15  H15A  106.90  3.000
 M61  H15B  C15  H15   108.38  3.000
 M61  H15A  C15  H15   109.48  3.000
 M61  H15B  C15  N16   111.16  3.000
 M61  H15A  C15  N16   108.63  3.000
 M61  H15   C15  N16   112.15  3.000
 M61  C17   N16  C15   119.00  3.000
 M61  C17   N16  S     121.22  3.000
 M61  C15   N16  S     117.92  3.000
 M61  H17A  C17  H17   106.08  3.000
 M61  H17A  C17  C21   109.31  3.000
 M61  H17   C17  C21   109.96  3.000
 M61  H17A  C17  N16   110.79  3.000
 M61  H17   C17  N16   107.22  3.000
 M61  C21   C17  N16   113.23  3.000
 M61  HN20  N20  C12   114.59  3.000
 M61  HN20  N20  S     111.83  3.000
 M61  C12   N20  S     117.91  3.000
 M61  H21   C21  O26   109.73  3.000
 M61  H21   C21  C22   108.56  3.000
 M61  O26   C21  C22   110.32  3.000
 M61  H21   C21  C17   109.02  3.000
 M61  O26   C21  C17   108.43  3.000
 M61  C22   C21  C17   110.76  3.000
 M61  H22A  C22  H22   107.85  3.000
 M61  H22A  C22  O23   107.29  3.000
 M61  H22   C22  O23   110.63  3.000
 M61  H22A  C22  C21   110.12  3.000
 M61  H22   C22  C21   109.71  3.000
 M61  O23   C22  C21   111.16  3.000
 M61  C24   O23  C22   111.16  3.000
 M61  H24A  C24  H24   107.91  3.000
 M61  H24A  C24  C25   110.27  3.000
 M61  H24   C24  C25   109.91  3.000
 M61  H24A  C24  O23   107.56  3.000
 M61  H24   C24  O23   110.47  3.000
 M61  C25   C24  O23   110.66  3.000
 M61  H25A  C25  H25   107.90  3.000
 M61  H25A  C25  O26   110.49  3.000
 M61  H25   C25  O26   107.59  3.000
 M61  H25A  C25  C24   109.81  3.000
 M61  H25   C25  C24   110.29  3.000
 M61  O26   C25  C24   110.70  3.000
 M61  C25   O26  C21   111.70  3.000
 M61  H27   C27  N28   122.00  3.000
 M61  H27   C27  C14   130.98  3.000
 M61  N28   C27  C14   107.01  3.000
 M61  C31   N28  N29   119.87  3.000
 M61  C31   N28  C27   127.61  3.000
 M61  N29   N28  C27   112.33  3.000
 M61  C30   N29  N28   105.64  3.000
 M61  H30   C30  N29   120.18  3.000
 M61  H30   C30  C14   128.40  3.000
 M61  N29   C30  C14   111.41  3.000
 M61  H31   C31  C36   108.68  3.000
 M61  H31   C31  C32   108.99  3.000
 M61  C36   C31  C32   110.56  3.000
 M61  H31   C31  N28   104.82  3.000
 M61  C36   C31  N28   112.12  3.000
 M61  C32   C31  N28   111.43  3.000
 M61  H32A  C32  H32   107.50  3.000
 M61  H32A  C32  C33   110.23  3.000
 M61  H32   C32  C33   109.65  3.000
 M61  H32A  C32  C31   110.16  3.000
 M61  H32   C32  C31   109.51  3.000
 M61  C33   C32  C31   109.76  3.000
 M61  H33A  C33  H33   106.59  3.000
 M61  H33A  C33  N34   108.06  3.000
 M61  H33   C33  N34   109.06  3.000
 M61  H33A  C33  C32   108.99  3.000
 M61  H33   C33  C32   109.89  3.000
 M61  N34   C33  C32   113.97  3.000
 M61  HN34  N34  C35   109.26  3.000
 M61  HN34  N34  C33   109.27  3.000
 M61  C35   N34  C33   111.74  3.000
 M61  H35A  C35  H35   106.69  3.000
 M61  H35A  C35  C36   108.99  3.000
 M61  H35   C35  C36   109.72  3.000
 M61  H35A  C35  N34   108.10  3.000
 M61  H35   C35  N34   108.99  3.000
 M61  C36   C35  N34   114.08  3.000
 M61  H36A  C36  H36   107.53  3.000
 M61  H36A  C36  C35   108.90  3.000
 M61  H36   C36  C35   110.23  3.000
 M61  H36A  C36  C31   110.33  3.000
 M61  H36   C36  C31   110.38  3.000
 M61  C35   C36  C31   109.44  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
 M61  CONST_01  C2   N    C1   C       0.00   0.0  0
 M61  CONST_02  C2   C3   C4   C       0.00   0.0  0
 M61  CONST_03  N28  C27  C14  C     180.00   0.0  0
 M61  CONST_04  N29  C30  C14  C     180.00   0.0  0
 M61  CONST_05  C4   C    C1   N       0.00   0.0  0
 M61  CONST_06  C14  C    C1   N     180.00   0.0  0
 M61  CONST_07  C4   C3   C2   N       0.00   0.0  0
 M61  CONST_08  C3   C4   C    C1      0.00   0.0  0
 M61  CONST_11  C3   C2   N    C1      0.00   0.0  0
 M61  CONST_12  C14  C    C4   C3    180.00   0.0  0
 M61  CONST_15  C12  C13  C8   C7      0.00   0.0  0
 M61  CONST_16  C12  C11  C10  C7      0.00   0.0  0
 M61  CONST_17  C11  C10  C7   C8      0.00   0.0  0
 M61  CONST_18  C11  C12  C13  C8      0.00   0.0  0
 M61  CONST_19  C13  C8   C7   C10     0.00   0.0  0
 M61  CONST_20  C13  C12  C11  C10     0.00   0.0  0
 M61  CONST_21  N29  N28  C27  C14     0.00   0.0  0
 M61  CONST_22  N28  N29  C30  C14     0.00   0.0  0
 M61  CONST_23  N29  C30  C14  C27     0.00   0.0  0
 M61  CONST_24  C30  N29  N28  C27     0.00   0.0  0
 M61  CONST_25  C30  C14  C27  N28     0.00   0.0  0
 M61  CONST_26  C31  N28  C27  C14   180.00   0.0  0
 M61  CONST_27  C31  N28  N29  C30   180.00   0.0  0
 M61  CONST_28  N20  C12  C13  C8    180.00   0.0  0
 M61  CONST_29  N20  C12  C11  C10   180.00   0.0  0
 M61  CONST_30  H27  C27  C14  C       0.00   0.0  0
 M61  CONST_31  H30  C30  C14  C       0.00   0.0  0
 M61  CONST_32  H4   C4   C    C1    180.00   0.0  0
 M61  CONST_33  H1   C1   N    C2    180.00   0.0  0
 M61  CONST_34  H10  C10  C7   C6      0.00   0.0  0
 M61  CONST_35  H13  C13  C8   C7    180.00   0.0  0
 M61  CONST_36  H11  C11  C10  C7    180.00   0.0  0
 M61  Var_01    C6   C5   C2   N    -162.38  30.0  1
 M61  Var_02    C8   C9   C3   C2    -40.21  30.0  1
 M61  Var_03    C7   C6   C5   C2     -0.05  30.0  1
 M61  Var_04    C7   C8   C9   C3     39.55  30.0  1
 M61  Var_05    C8   C7   C6   C5    -20.10  30.0  1
 M61  Var_06    C24  C25  O26  C21   -56.65  30.0  1
 M61  Var_07    C25  C24  O23  C22   -56.54  30.0  1
 M61  Var_08    O26  C25  C24  O23    56.38  30.0  1
 M61  Var_09    N34  C33  C32  C31    54.39  30.0  1
 M61  Var_10    N34  C35  C36  C31   -54.91  30.0  1
 M61  Var_11    C35  N34  C33  C32   -53.51  30.0  1
 M61  Var_12    C36  C35  N34  C33    53.86  30.0  1
 M61  Var_13    H22  C22  O23  C24   -65.90  30.0  1
 M61  Var_14    C21  C17  N16  S      96.61  30.0  3
 M61  Var_15    N16  S    N20  C12    53.14  30.0  2
 M61  Var_16    H15  C15  N16  S      87.81  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
 M61  chir_01  C21  C17  C22  O26  positiv
 M61  chir_02  C31  N28  C32  C36  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
 M61  plan-1  C     0.020
 M61  plan-1  C14   0.020
 M61  plan-1  C27   0.020
 M61  plan-1  N28   0.020
 M61  plan-1  N29   0.020
 M61  plan-1  C30   0.020
 M61  plan-1  C31   0.020
 M61  plan-1  H27   0.020
 M61  plan-1  H30   0.020
 M61  plan-2  C     0.020
 M61  plan-2  N     0.020
 M61  plan-2  C1    0.020
 M61  plan-2  C2    0.020
 M61  plan-2  C3    0.020
 M61  plan-2  C4    0.020
 M61  plan-2  C5    0.020
 M61  plan-2  C9    0.020
 M61  plan-2  C14   0.020
 M61  plan-2  H1    0.020
 M61  plan-2  H4    0.020
 M61  plan-3  C6    0.020
 M61  plan-3  C7    0.020
 M61  plan-3  C8    0.020
 M61  plan-3  C9    0.020
 M61  plan-3  C10   0.020
 M61  plan-3  C11   0.020
 M61  plan-3  C12   0.020
 M61  plan-3  C13   0.020
 M61  plan-3  N20   0.020
 M61  plan-3  H10   0.020
 M61  plan-3  H11   0.020
 M61  plan-3  H13   0.020
 M61  plan-4  S     0.020
 M61  plan-4  C12   0.020
 M61  plan-4  N20   0.020
 M61  plan-4  HN20  0.020
 M61  plan-5  O     0.020
 M61  plan-5  C3    0.020
 M61  plan-5  C8    0.020
 M61  plan-5  C9    0.020

