# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 17:42:12 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
#
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
 SJM  SJM  ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide  ligand  65  37  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SJM
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
 SJM  C4   C  C     0   0.335  108.7735  -15.6291  51.8469
 SJM  C14  C  CR16  0  -0.311  108.1358  -19.8157  50.0942
 SJM  C11  C  CR66  0   0.059  106.7099  -19.5700  52.4822
 SJM  C7   C  CR6   0   0.283  107.9797  -17.5703  53.0650
 SJM  C8   C  CR16  0  -0.289  107.3006  -17.4857  54.2497
 SJM  C9   C  CR16  0  -0.263  106.3177  -18.4382  54.5765
 SJM  C10  C  CR16  0  -0.313  106.0157  -19.4504  53.7091
 SJM  C12  C  CR66  0   0.082  107.7191  -18.6277  52.1528
 SJM  C13  C  CR16  0  -0.309  108.4320  -18.7877  50.9441
 SJM  C3   C  CSP   0  -0.013  109.8685  -14.6863  51.7546
 SJM  C1   C  CH3   0  -0.817  111.8251  -12.9116  51.5097
 SJM  C15  C  CR6   0   0.031  107.1206  -20.7550  50.3816
 SJM  C16  C  CR6   0   0.291  106.4417  -20.6107  51.5626
 SJM  C18  C  CR6   0   0.482  105.6819  -22.6494  52.4491
 SJM  C19  C  CR6   0  -0.089  104.6401  -23.5833  52.5571
 SJM  C2   C  CSP   0   0.101  110.7551  -13.8808  51.6362
 SJM  C20  C  CR16  0  -0.159  104.9722  -24.7987  53.1424
 SJM  C21  C  CR16  0  -0.339  106.2581  -25.0285  53.6082
 SJM  C22  C  CR16  0  -0.053  107.1903  -24.0212  53.4497
 SJM  C24  C  CR6   0   0.292  103.2666  -23.3664  52.0563
 SJM  C25  C  CR16  0  -0.399  102.6055  -22.1436  52.1173
 SJM  C26  C  CR16  0  -0.024  101.3049  -22.1336  51.6354
 SJM  C28  C  CR6   0   0.590  101.4156  -24.3307  51.1380
 SJM  C31  C  CH1   0  -0.059  101.4361  -26.7217  50.5071
 SJM  C33  C  CH2   0  -0.456  100.3747  -27.8133  50.4356
 SJM  C34  C  CH2   0  -0.447  101.0217  -29.1753  50.2078
 SJM  C35  C  CH2   0  -0.313  101.9471  -29.1398  48.9947
 SJM  C37  C  CH2   0  -0.309  102.3392  -26.7770  49.2671
 SJM  C38  C  CH3   0  -0.731  106.8202  -21.8749  49.4322
 SJM  N23  N  N     0  -0.428  106.9052  -22.8578  52.8733
 SJM  N27  N  N     0  -0.462  100.6983  -23.1960  51.1412
 SJM  N29  N  N     0  -0.482  102.6697  -24.4500  51.5747
 SJM  N30  N  NH1   0  -0.672  100.8032  -25.4311  50.6638
 SJM  N36  N  NH1   0  -0.579  102.9407  -28.0787  49.0435
 SJM  N6   N  NH1   0  -0.740  108.9696  -16.6057  52.7609
 SJM  O17  O  O2    0  -0.516  105.4082  -21.4730  51.8482
 SJM  O5   O  O     0  -0.442  107.7783  -15.5382  51.1510
 SJM  H1   H  HCR6  0   0.260  108.6922  -19.9205  49.1709
 SJM  H2   H  HCR6  0   0.271  107.5150  -16.6763  54.9357
 SJM  H3   H  HCR6  0   0.267  105.7909  -18.3556  55.5175
 SJM  H4   H  HCR6  0   0.256  105.2437  -20.1618  53.9690
 SJM  H5   H  HCR6  0   0.252  109.2289  -18.1019  50.6919
 SJM  H6   H  HCH3  0   0.280  112.5941  -13.0794  52.2629
 SJM  H7   H  HCH3  0   0.282  112.2903  -12.9788  50.5262
 SJM  H8   H  HCH3  0   0.281  111.4410  -11.8987  51.6298
 SJM  H9   H  HCR6  0   0.276  104.2116  -25.5623  53.2337
 SJM  H10  H  HCR6  0   0.273  106.5287  -25.9628  54.0785
 SJM  H11  H  HCR6  0   0.274  108.2096  -24.1483  53.7949
 SJM  H12  H  HCR6  0   0.265  103.0478  -21.2499  52.5254
 SJM  H13  H  HCR6  0   0.270  100.7280  -21.2149  51.6534
 SJM  H32  H  HCH1  0   0.236  102.0631  -26.8985  51.3867
 SJM  H14  H  HCH2  0   0.220   99.6869  -27.5984  49.6086
 SJM  H15  H  HCH2  0   0.244   99.7773  -27.8151  51.3506
 SJM  H16  H  HCH2  0   0.232  100.2518  -29.9384  50.0692
 SJM  H17  H  HCH2  0   0.218  101.5934  -29.4658  51.0952
 SJM  H18  H  HCH2  0   0.214  101.3455  -28.9975  48.0899
 SJM  H19  H  HCH2  0   0.236  102.4621  -30.0958  48.8804
 SJM  H20  H  HCH2  0   0.241  103.1301  -26.0298  49.3561
 SJM  H21  H  HCH2  0   0.211  101.7447  -26.5111  48.3852
 SJM  H22  H  HCH3  0   0.253  107.1995  -22.8267  49.8102
 SJM  H23  H  HCH3  0   0.252  105.7496  -21.9958  49.2679
 SJM  H24  H  HCH3  0   0.256  107.2893  -21.6977  48.4658
 SJM  H25  H  HNH1  0   0.387   99.8877  -25.2922  50.2659
 SJM  H26  H  HNH1  0   0.340  103.6020  -28.2733  49.7867
 SJM  H28  H  HNH1  0   0.420  109.7760  -16.5426  53.3644

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
 SJM  C35  N36  single    1.454  0.020  1.454
 SJM  C35  C34  single    1.526  0.020  1.526
 SJM  N36  C37  single    1.451  0.020  1.451
 SJM  C37  C31  single    1.535  0.020  1.535
 SJM  C38  C15  single    1.499  0.020  1.499
 SJM  C34  C33  single    1.525  0.020  1.525
 SJM  C33  C31  single    1.524  0.020  1.524
 SJM  N30  C31  single    1.446  0.020  1.446
 SJM  N30  C28  single    1.346  0.020  1.346
 SJM  C14  C15  aromatic  1.413  0.020  1.413
 SJM  C14  C13  aromatic  1.366  0.020  1.366
 SJM  N27  C28  aromatic  1.342  0.020  1.342
 SJM  N27  C26  aromatic  1.319  0.020  1.319
 SJM  C15  C16  aromatic  1.370  0.020  1.370
 SJM  C28  N29  aromatic  1.333  0.020  1.333
 SJM  O5   C4   double    1.218  0.020  1.218
 SJM  C26  C25  aromatic  1.387  0.020  1.387
 SJM  C1   C2   single    1.449  0.020  1.449
 SJM  N29  C24  aromatic  1.328  0.020  1.328
 SJM  C13  C12  aromatic  1.412  0.020  1.412
 SJM  C2   C3   triple    1.204  0.020  1.204
 SJM  C25  C24  aromatic  1.391  0.020  1.391
 SJM  C3   C4   single    1.448  0.020  1.448
 SJM  C24  C19  single    1.478  0.020  1.478
 SJM  C4   N6   single    1.352  0.020  1.352
 SJM  C16  O17  single    1.376  0.020  1.376
 SJM  C16  C11  aromatic  1.414  0.020  1.414
 SJM  C19  C20  aromatic  1.389  0.020  1.389
 SJM  C19  C18  aromatic  1.403  0.020  1.403
 SJM  C20  C21  aromatic  1.387  0.020  1.387
 SJM  O17  C18  single    1.349  0.020  1.349
 SJM  C18  N23  aromatic  1.311  0.020  1.311
 SJM  C12  C11  aromatic  1.419  0.020  1.419
 SJM  C12  C7   aromatic  1.421  0.020  1.421
 SJM  C21  C22  aromatic  1.382  0.020  1.382
 SJM  C11  C10  aromatic  1.415  0.020  1.415
 SJM  N23  C22  aromatic  1.329  0.020  1.329
 SJM  N6   C7   single    1.415  0.020  1.415
 SJM  C7   C8   aromatic  1.368  0.020  1.368
 SJM  C10  C9   aromatic  1.367  0.020  1.367
 SJM  C8   C9   aromatic  1.407  0.020  1.407
 SJM  C14  H1   single    0.930  0.020  1.080
 SJM  C8   H2   single    0.930  0.020  1.080
 SJM  C9   H3   single    0.930  0.020  1.080
 SJM  C10  H4   single    0.930  0.020  1.080
 SJM  C13  H5   single    0.930  0.020  1.080
 SJM  C1   H6   single    0.970  0.020  1.090
 SJM  C1   H7   single    0.970  0.020  1.090
 SJM  C1   H8   single    0.970  0.020  1.090
 SJM  C20  H9   single    0.930  0.020  1.080
 SJM  C21  H10  single    0.930  0.020  1.080
 SJM  C22  H11  single    0.930  0.020  1.080
 SJM  C25  H12  single    0.930  0.020  1.080
 SJM  C26  H13  single    0.930  0.020  1.080
 SJM  C31  H32  single    0.970  0.020  1.090
 SJM  C33  H14  single    0.970  0.020  1.090
 SJM  C33  H15  single    0.970  0.020  1.090
 SJM  C34  H16  single    0.970  0.020  1.090
 SJM  C34  H17  single    0.970  0.020  1.090
 SJM  C35  H18  single    0.970  0.020  1.090
 SJM  C35  H19  single    0.970  0.020  1.090
 SJM  C37  H20  single    0.970  0.020  1.090
 SJM  C37  H21  single    0.970  0.020  1.090
 SJM  C38  H22  single    0.970  0.020  1.090
 SJM  C38  H23  single    0.970  0.020  1.090
 SJM  C38  H24  single    0.970  0.020  1.090
 SJM  N30  H25  single    0.860  0.020  1.020
 SJM  N36  H26  single    0.890  0.020  1.040
 SJM  N6   H28  single    0.860  0.020  1.020

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
 SJM  O5   C4   N6   123.97  3.000
 SJM  N6   C4   C3   113.82  3.000
 SJM  O5   C4   C3   122.21  3.000
 SJM  H1   C14  C15  118.58  3.000
 SJM  H1   C14  C13  119.45  3.000
 SJM  C15  C14  C13  121.97  3.000
 SJM  C16  C11  C12  118.19  3.000
 SJM  C12  C11  C10  119.60  3.000
 SJM  C16  C11  C10  122.21  3.000
 SJM  N6   C7   C12  119.85  3.000
 SJM  N6   C7   C8   119.41  3.000
 SJM  C12  C7   C8   120.73  3.000
 SJM  H2   C8   C9   119.83  3.000
 SJM  H2   C8   C7   119.78  3.000
 SJM  C9   C8   C7   120.39  3.000
 SJM  H3   C9   C10  120.07  3.000
 SJM  H3   C9   C8   119.38  3.000
 SJM  C10  C9   C8   120.55  3.000
 SJM  H4   C10  C9   119.50  3.000
 SJM  H4   C10  C11  120.20  3.000
 SJM  C9   C10  C11  120.30  3.000
 SJM  C13  C12  C7   122.76  3.000
 SJM  C7   C12  C11  118.39  3.000
 SJM  C13  C12  C11  118.84  3.000
 SJM  H5   C13  C12  119.99  3.000
 SJM  H5   C13  C14  119.47  3.000
 SJM  C12  C13  C14  120.53  3.000
 SJM  C2   C3   C4   180.00  3.000
 SJM  H8   C1   H7   107.88  3.000
 SJM  H8   C1   H6   108.40  3.000
 SJM  H7   C1   H6   108.25  3.000
 SJM  H8   C1   C2   110.59  3.000
 SJM  H7   C1   C2   110.65  3.000
 SJM  H6   C1   C2   110.97  3.000
 SJM  C38  C15  C16  121.71  3.000
 SJM  C16  C15  C14  117.49  3.000
 SJM  C38  C15  C14  120.80  3.000
 SJM  O17  C16  C15  119.02  3.000
 SJM  O17  C16  C11  117.94  3.000
 SJM  C15  C16  C11  122.96  3.000
 SJM  O17  C18  N23  118.16  3.000
 SJM  N23  C18  C19  124.19  3.000
 SJM  O17  C18  C19  117.64  3.000
 SJM  C24  C19  C20  119.56  3.000
 SJM  C20  C19  C18  115.92  3.000
 SJM  C24  C19  C18  124.49  3.000
 SJM  C1   C2   C3   180.00  3.000
 SJM  H9   C20  C21  120.44  3.000
 SJM  H9   C20  C19  119.02  3.000
 SJM  C21  C20  C19  120.54  3.000
 SJM  H10  C21  C22  120.76  3.000
 SJM  H10  C21  C20  121.45  3.000
 SJM  C22  C21  C20  117.79  3.000
 SJM  H11  C22  N23  116.26  3.000
 SJM  H11  C22  C21  120.84  3.000
 SJM  N23  C22  C21  122.90  3.000
 SJM  N29  C24  C25  121.30  3.000
 SJM  C25  C24  C19  123.76  3.000
 SJM  N29  C24  C19  114.90  3.000
 SJM  H12  C25  C26  120.69  3.000
 SJM  H12  C25  C24  123.40  3.000
 SJM  C26  C25  C24  115.89  3.000
 SJM  H13  C26  N27  116.33  3.000
 SJM  H13  C26  C25  119.94  3.000
 SJM  N27  C26  C25  123.74  3.000
 SJM  N30  C28  N29  118.05  3.000
 SJM  N29  C28  N27  125.28  3.000
 SJM  N30  C28  N27  116.67  3.000
 SJM  H32  C31  N30  107.93  3.000
 SJM  H32  C31  C37  107.84  3.000
 SJM  N30  C31  C37  112.16  3.000
 SJM  H32  C31  C33  108.71  3.000
 SJM  N30  C31  C33  109.85  3.000
 SJM  C37  C31  C33  110.24  3.000
 SJM  H15  C33  H14  106.79  3.000
 SJM  H15  C33  C34  110.83  3.000
 SJM  H14  C33  C34  109.16  3.000
 SJM  H15  C33  C31  110.04  3.000
 SJM  H14  C33  C31  109.37  3.000
 SJM  C34  C33  C31  110.56  3.000
 SJM  H17  C34  H16  106.58  3.000
 SJM  H17  C34  C35  109.50  3.000
 SJM  H16  C34  C35  110.04  3.000
 SJM  H17  C34  C33  109.72  3.000
 SJM  H16  C34  C33  110.10  3.000
 SJM  C35  C34  C33  110.81  3.000
 SJM  H19  C35  H18  106.63  3.000
 SJM  H19  C35  N36  108.67  3.000
 SJM  H18  C35  N36  107.93  3.000
 SJM  H19  C35  C34  110.42  3.000
 SJM  H18  C35  C34  109.05  3.000
 SJM  N36  C35  C34  113.86  3.000
 SJM  H21  C37  H20  107.00  3.000
 SJM  H21  C37  N36  108.57  3.000
 SJM  H20  C37  N36  109.04  3.000
 SJM  H21  C37  C31  108.79  3.000
 SJM  H20  C37  C31  109.62  3.000
 SJM  N36  C37  C31  113.62  3.000
 SJM  H24  C38  H23  107.91  3.000
 SJM  H24  C38  H22  107.43  3.000
 SJM  H23  C38  H22  107.25  3.000
 SJM  H24  C38  C15  110.76  3.000
 SJM  H23  C38  C15  112.04  3.000
 SJM  H22  C38  C15  111.25  3.000
 SJM  C22  N23  C18  118.65  3.000
 SJM  C28  N27  C26  115.84  3.000
 SJM  C28  N29  C24  117.95  3.000
 SJM  H25  N30  C31  118.54  3.000
 SJM  H25  N30  C28  116.10  3.000
 SJM  C31  N30  C28  124.67  3.000
 SJM  H26  N36  C37  109.24  3.000
 SJM  H26  N36  C35  109.28  3.000
 SJM  C37  N36  C35  112.11  3.000
 SJM  H28  N6   C7   118.23  3.000
 SJM  H28  N6   C4   118.36  3.000
 SJM  C7   N6   C4   122.42  3.000
 SJM  C18  O17  C16  119.11  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
 SJM  CONST_01  C11  C16  C15  C14     0.00   0.0  0
 SJM  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 SJM  CONST_03  C7   C12  C13  C14   180.00   0.0  0
 SJM  CONST_04  C8   C7   C12  C11     0.00   0.0  0
 SJM  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 SJM  CONST_06  C16  C11  C12  C7    180.00   0.0  0
 SJM  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 SJM  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 SJM  CONST_09  C13  C12  C7   C8    180.00   0.0  0
 SJM  CONST_10  C16  C11  C10  C9    180.00   0.0  0
 SJM  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 SJM  CONST_12  C12  C7   C8   C9      0.00   0.0  0
 SJM  CONST_13  C15  C16  C11  C10   180.00   0.0  0
 SJM  CONST_14  C13  C12  C11  C10   180.00   0.0  0
 SJM  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 SJM  CONST_16  C15  C16  C11  C12     0.00   0.0  0
 SJM  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 SJM  CONST_18  C16  C11  C12  C13     0.00   0.0  0
 SJM  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 SJM  CONST_22  C21  C22  N23  C18     0.00   0.0  0
 SJM  CONST_23  C28  N29  C24  C19   180.00   0.0  0
 SJM  CONST_24  C26  C25  C24  C19   180.00   0.0  0
 SJM  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 SJM  CONST_26  C22  N23  C18  C19     0.00   0.0  0
 SJM  CONST_29  N23  C18  C19  C20     0.00   0.0  0
 SJM  CONST_30  N23  C22  C21  C20     0.00   0.0  0
 SJM  CONST_31  C24  C19  C20  C21   180.00   0.0  0
 SJM  CONST_32  N27  C28  N29  C24     0.00   0.0  0
 SJM  CONST_33  N27  C26  C25  C24     0.00   0.0  0
 SJM  CONST_34  N23  C18  C19  C24   180.00   0.0  0
 SJM  CONST_35  C28  N27  C26  C25     0.00   0.0  0
 SJM  CONST_36  C28  N29  C24  C25     0.00   0.0  0
 SJM  CONST_37  N29  C28  N27  C26     0.00   0.0  0
 SJM  CONST_38  N29  C24  C25  C26     0.00   0.0  0
 SJM  CONST_39  O17  C16  C15  C14   180.00   0.0  0
 SJM  CONST_40  C38  C15  C16  C11   180.00   0.0  0
 SJM  CONST_41  N6   C7   C12  C11   180.00   0.0  0
 SJM  CONST_42  N6   C7   C8   C9    180.00   0.0  0
 SJM  CONST_43  O17  C16  C11  C10     0.00   0.0  0
 SJM  CONST_44  O17  C16  C11  C12   180.00   0.0  0
 SJM  CONST_45  C38  C15  C14  C13   180.00   0.0  0
 SJM  CONST_46  N6   C7   C12  C13     0.00   0.0  0
 SJM  CONST_47  O17  C18  C19  C20   180.00   0.0  0
 SJM  CONST_48  O17  C18  N23  C22   180.00   0.0  0
 SJM  CONST_49  N30  C28  N29  C24   180.00   0.0  0
 SJM  CONST_50  O17  C18  C19  C24     0.00   0.0  0
 SJM  CONST_51  N30  C28  N27  C26   180.00   0.0  0
 SJM  CONST_52  N27  C28  N30  C31   180.00   0.0  0
 SJM  CONST_53  N29  C28  N30  C31     0.00   0.0  0
 SJM  CONST_54  H5   C13  C12  C11   180.00   0.0  0
 SJM  CONST_55  H3   C9   C10  C11   180.00   0.0  0
 SJM  CONST_56  H4   C10  C9   C8    180.00   0.0  0
 SJM  CONST_57  H2   C8   C9   C10   180.00   0.0  0
 SJM  CONST_58  H1   C14  C13  C12   180.00   0.0  0
 SJM  CONST_59  H9   C20  C19  C18   180.00   0.0  0
 SJM  CONST_60  H11  C22  N23  C18   180.00   0.0  0
 SJM  CONST_61  H12  C25  C24  C19     0.00   0.0  0
 SJM  CONST_62  H10  C21  C20  C19   180.00   0.0  0
 SJM  CONST_63  H13  C26  C25  C24   180.00   0.0  0
 SJM  CONST_67  H25  N30  C28  N27     0.00   0.0  0
 SJM  CONST_68  O5   C4   N6   C7      0.00   0.0  0
 SJM  CONST_69  C3   C4   N6   C7    180.00   0.0  0
 SJM  Var_01    C35  N36  C37  C31    53.97  30.0  1
 SJM  Var_02    C35  C34  C33  C31   -53.03  30.0  1
 SJM  Var_03    N36  C35  C34  C33    53.33  30.0  1
 SJM  Var_04    C37  N36  C35  C34   -53.40  30.0  1
 SJM  Var_05    C19  C18  O17  C16  -171.26  30.0  2
 SJM  Var_06    H22  C38  C15  C14   105.56  30.0  2
 SJM  Var_07    O5   C4   C3   C2     -6.87  30.0  3
 SJM  Var_08    H6   C1   C2   C3     31.82  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
 SJM  chir_01  C31  C37  C33  N30  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
 SJM  plan-1  C18  0.020
 SJM  plan-1  C19  0.020
 SJM  plan-1  C20  0.020
 SJM  plan-1  C21  0.020
 SJM  plan-1  C22  0.020
 SJM  plan-1  C24  0.020
 SJM  plan-1  N23  0.020
 SJM  plan-1  O17  0.020
 SJM  plan-1  H9   0.020
 SJM  plan-1  H10  0.020
 SJM  plan-1  H11  0.020
 SJM  plan-2  C19  0.020
 SJM  plan-2  C24  0.020
 SJM  plan-2  C25  0.020
 SJM  plan-2  C26  0.020
 SJM  plan-2  C28  0.020
 SJM  plan-2  N27  0.020
 SJM  plan-2  N29  0.020
 SJM  plan-2  N30  0.020
 SJM  plan-2  H12  0.020
 SJM  plan-2  H13  0.020
 SJM  plan-3  C14  0.020
 SJM  plan-3  C11  0.020
 SJM  plan-3  C7   0.020
 SJM  plan-3  C8   0.020
 SJM  plan-3  C9   0.020
 SJM  plan-3  C10  0.020
 SJM  plan-3  C12  0.020
 SJM  plan-3  C13  0.020
 SJM  plan-3  C15  0.020
 SJM  plan-3  C16  0.020
 SJM  plan-3  C38  0.020
 SJM  plan-3  N6   0.020
 SJM  plan-3  O17  0.020
 SJM  plan-3  H1   0.020
 SJM  plan-3  H2   0.020
 SJM  plan-3  H3   0.020
 SJM  plan-3  H4   0.020
 SJM  plan-3  H5   0.020
 SJM  plan-4  C28  0.020
 SJM  plan-4  C31  0.020
 SJM  plan-4  N30  0.020
 SJM  plan-4  H25  0.020
 SJM  plan-5  C4   0.020
 SJM  plan-5  C7   0.020
 SJM  plan-5  C3   0.020
 SJM  plan-5  N6   0.020
 SJM  plan-5  O5   0.020
 SJM  plan-5  H28  0.020

