# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:07:29 2021
#   Inital geometry file: a 161 line input string
#   Ligand name: ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=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
 SJG  SJG  'ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate'  ligand  67  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_SJG
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
 SJG  C4   C  C     0   0.727  109.6777  39.5866  29.8420
 SJG  C14  C  CR16  0  -0.311  109.2283  43.9740  30.9883
 SJG  C11  C  CR66  0   0.058  107.5595  43.3944  28.8280
 SJG  C7   C  CR6   0   0.273  108.7727  41.3148  28.4166
 SJG  C8   C  CR16  0  -0.294  107.9782  41.0723  27.3287
 SJG  C9   C  CR16  0  -0.261  106.9674  41.9814  26.9657
 SJG  C10  C  CR16  0  -0.317  106.7464  43.1089  27.7060
 SJG  C12  C  CR66  0   0.075  108.6037  42.5002  29.1828
 SJG  C13  C  CR16  0  -0.307  109.4406  42.8306  30.2714
 SJG  C2   C  CH2   0  -0.174  110.7089  37.7869  30.9733
 SJG  O3   O  O2    0  -0.477  110.6832  38.7168  29.8816
 SJG  O5   O  O     0  -0.498  108.7921  39.6559  30.6651
 SJG  N6   N  NH1   0  -0.760  109.7898  40.3969  28.7580
 SJG  C15  C  CR6   0   0.030  108.1772  44.8668  30.6817
 SJG  C16  C  CR6   0   0.289  107.3774  44.5571  29.6137
 SJG  O17  O  O2    0  -0.515  106.3043  45.3664  29.3181
 SJG  C18  C  CR6   0   0.484  106.4904  46.4537  28.5423
 SJG  C19  C  CR6   0  -0.090  105.4037  47.3262  28.3760
 SJG  C20  C  CR16  0  -0.160  105.6468  48.4632  27.6170
 SJG  C21  C  CR16  0  -0.339  106.8917  48.6730  27.0417
 SJG  C22  C  CR16  0  -0.053  107.8727  47.7270  27.2669
 SJG  N23  N  N     0  -0.429  107.6742  46.6430  28.0110
 SJG  C24  C  CR6   0   0.290  104.0705  47.1232  28.9807
 SJG  C25  C  CR16  0  -0.397  103.4536  45.8802  29.0807
 SJG  C26  C  CR16  0  -0.024  102.1798  45.8785  29.6288
 SJG  N27  N  N     0  -0.461  101.5616  46.9670  30.0471
 SJG  C28  C  CR6   0   0.589  102.2381  48.1168  29.9026
 SJG  N29  N  N     0  -0.480  103.4616  48.2312  29.3844
 SJG  N30  N  NH1   0  -0.670  101.6139  49.2408  30.3038
 SJG  C31  C  CH1   0  -0.064  102.2375  50.5451  30.3561
 SJG  C33  C  CH2   0  -0.454  101.1688  51.6310  30.4005
 SJG  C34  C  CH2   0  -0.447  101.8098  53.0094  30.5263
 SJG  C35  C  CH2   0  -0.314  102.7794  53.0530  31.7042
 SJG  N36  N  NH1   0  -0.578  103.7808  51.9987  31.6804
 SJG  C37  C  CH2   0  -0.309  103.1834  50.6824  31.5573
 SJG  C38  C  CH3   0  -0.730  107.9713  46.1100  31.4926
 SJG  H2   H  HCR6  0   0.270  108.1199  40.1682  26.7503
 SJG  H3   H  HCR6  0   0.265  106.3509  41.7710  26.1021
 SJG  H4   H  HCR6  0   0.254  105.9495  43.7828  27.4224
 SJG  H5   H  HCR6  0   0.254  110.2681  42.1870  30.5345
 SJG  H6   H  HCH3  0   0.240  111.9741  36.2030  31.6273
 SJG  H7   H  HCH3  0   0.236  111.9006  36.3547  29.8737
 SJG  H8   H  HCH3  0   0.236  112.8495  37.5054  30.8281
 SJG  H9   H  HCH2  0   0.234  110.7448  38.3286  31.9205
 SJG  H10  H  HCH2  0   0.234  109.8004  37.1815  30.9659
 SJG  H11  H  HNH1  0   0.410  110.4556  40.1461  28.0421
 SJG  H12  H  HCR6  0   0.276  104.8495  49.1800  27.4732
 SJG  H13  H  HCR6  0   0.273  107.0927  49.5456  26.4372
 SJG  H14  H  HCR6  0   0.274  108.8619  47.8399  26.8391
 SJG  H15  H  HCR6  0   0.265  103.9092  44.9638  28.7427
 SJG  H16  H  HCR6  0   0.270  101.6355  44.9455  29.7321
 SJG  H17  H  HNH1  0   0.386  100.7416  49.1099  30.7919
 SJG  H32  H  HCH1  0   0.237  102.8288  50.6715  29.4440
 SJG  H18  H  HCH2  0   0.220  100.5111  51.4591  31.2613
 SJG  H19  H  HCH2  0   0.244  100.5411  51.5758  29.5077
 SJG  H20  H  HCH2  0   0.218  102.3464  53.2522  29.6033
 SJG  H21  H  HCH2  0   0.232  101.0375  53.7729  30.6480
 SJG  H22  H  HCH2  0   0.236  103.2891  54.0180  31.7429
 SJG  H23  H  HCH2  0   0.214  102.2138  52.9605  32.6384
 SJG  H24  H  HNH1  0   0.340  104.4106  52.1526  30.9014
 SJG  H26  H  HCH2  0   0.212  102.6213  50.4672  32.4737
 SJG  H27  H  HCH2  0   0.241  103.9771  49.9361  31.4871
 SJG  H28  H  HCH3  0   0.251  106.9251  46.2592  31.7584
 SJG  H29  H  HCH3  0   0.254  108.5485  46.0651  32.4148
 SJG  H30  H  HCH3  0   0.253  108.2994  46.9976  30.9477
 SJG  H1   H  HCR6  0   0.259  109.8812  44.2107  31.8194
 SJG  C1   C  CH3   0  -0.690  111.9316  36.9181  30.8063

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
 SJG  C9   C8   aromatic  1.407  0.020  1.407
 SJG  C9   C10  aromatic  1.367  0.020  1.367
 SJG  C8   C7   aromatic  1.369  0.020  1.369
 SJG  C10  C11  aromatic  1.415  0.020  1.415
 SJG  C22  C21  aromatic  1.381  0.020  1.381
 SJG  C22  N23  aromatic  1.330  0.020  1.330
 SJG  C7   N6   single    1.412  0.020  1.412
 SJG  C7   C12  aromatic  1.422  0.020  1.422
 SJG  C21  C20  aromatic  1.387  0.020  1.387
 SJG  N23  C18  aromatic  1.311  0.020  1.311
 SJG  N6   C4   single    1.358  0.020  1.358
 SJG  C11  C12  aromatic  1.420  0.020  1.420
 SJG  C11  C16  aromatic  1.415  0.020  1.415
 SJG  C20  C19  aromatic  1.389  0.020  1.389
 SJG  C18  C19  aromatic  1.403  0.020  1.403
 SJG  C18  O17  single    1.349  0.020  1.349
 SJG  C12  C13  aromatic  1.412  0.020  1.412
 SJG  C19  C24  single    1.478  0.020  1.478
 SJG  O17  C16  single    1.376  0.020  1.376
 SJG  C16  C15  aromatic  1.370  0.020  1.370
 SJG  C24  C25  aromatic  1.391  0.020  1.391
 SJG  C24  N29  aromatic  1.327  0.020  1.327
 SJG  C4   O3   single    1.330  0.020  1.330
 SJG  C4   O5   double    1.211  0.020  1.211
 SJG  O3   C2   single    1.434  0.020  1.434
 SJG  C25  C26  aromatic  1.387  0.020  1.387
 SJG  N29  C28  aromatic  1.334  0.020  1.334
 SJG  C34  C33  single    1.525  0.020  1.525
 SJG  C34  C35  single    1.526  0.020  1.526
 SJG  C13  C14  aromatic  1.366  0.020  1.366
 SJG  C33  C31  single    1.524  0.020  1.524
 SJG  C26  N27  aromatic  1.320  0.020  1.320
 SJG  C28  N27  aromatic  1.342  0.020  1.342
 SJG  C28  N30  single    1.347  0.020  1.347
 SJG  C31  N30  single    1.447  0.020  1.447
 SJG  C31  C37  single    1.535  0.020  1.535
 SJG  C15  C14  aromatic  1.413  0.020  1.413
 SJG  C15  C38  single    1.499  0.020  1.499
 SJG  C1   C2   single    1.509  0.020  1.509
 SJG  C35  N36  single    1.454  0.020  1.454
 SJG  N36  C37  single    1.451  0.020  1.451
 SJG  C14  H1   single    0.930  0.020  1.080
 SJG  C8   H2   single    0.930  0.020  1.080
 SJG  C9   H3   single    0.930  0.020  1.080
 SJG  C10  H4   single    0.930  0.020  1.080
 SJG  C13  H5   single    0.930  0.020  1.080
 SJG  C1   H6   single    0.970  0.020  1.090
 SJG  C1   H7   single    0.970  0.020  1.090
 SJG  C1   H8   single    0.970  0.020  1.090
 SJG  C2   H9   single    0.970  0.020  1.090
 SJG  C2   H10  single    0.970  0.020  1.090
 SJG  N6   H11  single    0.860  0.020  1.020
 SJG  C20  H12  single    0.930  0.020  1.080
 SJG  C21  H13  single    0.930  0.020  1.080
 SJG  C22  H14  single    0.930  0.020  1.080
 SJG  C25  H15  single    0.930  0.020  1.080
 SJG  C26  H16  single    0.930  0.020  1.080
 SJG  N30  H17  single    0.860  0.020  1.020
 SJG  C31  H32  single    0.970  0.020  1.090
 SJG  C33  H18  single    0.970  0.020  1.090
 SJG  C33  H19  single    0.970  0.020  1.090
 SJG  C34  H20  single    0.970  0.020  1.090
 SJG  C34  H21  single    0.970  0.020  1.090
 SJG  C35  H22  single    0.970  0.020  1.090
 SJG  C35  H23  single    0.970  0.020  1.090
 SJG  N36  H24  single    0.890  0.020  1.040
 SJG  C37  H26  single    0.970  0.020  1.090
 SJG  C37  H27  single    0.970  0.020  1.090
 SJG  C38  H28  single    0.970  0.020  1.090
 SJG  C38  H29  single    0.970  0.020  1.090
 SJG  C38  H30  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
 SJG  N6   C4   O5   124.66  3.000
 SJG  O5   C4   O3   124.75  3.000
 SJG  N6   C4   O3   110.58  3.000
 SJG  H1   C14  C15  118.49  3.000
 SJG  H1   C14  C13  119.47  3.000
 SJG  C15  C14  C13  122.05  3.000
 SJG  C16  C11  C12  118.25  3.000
 SJG  C16  C11  C10  122.16  3.000
 SJG  C12  C11  C10  119.59  3.000
 SJG  N6   C7   C12  119.83  3.000
 SJG  C12  C7   C8   120.47  3.000
 SJG  N6   C7   C8   119.68  3.000
 SJG  H2   C8   C9   119.71  3.000
 SJG  H2   C8   C7   119.78  3.000
 SJG  C9   C8   C7   120.50  3.000
 SJG  H3   C9   C10  120.04  3.000
 SJG  H3   C9   C8   119.33  3.000
 SJG  C10  C9   C8   120.62  3.000
 SJG  H4   C10  C9   119.42  3.000
 SJG  H4   C10  C11  120.37  3.000
 SJG  C9   C10  C11  120.21  3.000
 SJG  C13  C12  C7   122.69  3.000
 SJG  C13  C12  C11  118.76  3.000
 SJG  C7   C12  C11  118.55  3.000
 SJG  H5   C13  C12  120.14  3.000
 SJG  H5   C13  C14  119.31  3.000
 SJG  C12  C13  C14  120.54  3.000
 SJG  H10  C2   H9   107.96  3.000
 SJG  H10  C2   O3   109.84  3.000
 SJG  H9   C2   O3   109.83  3.000
 SJG  H10  C2   C1   110.74  3.000
 SJG  H9   C2   C1   110.80  3.000
 SJG  O3   C2   C1   107.67  3.000
 SJG  C2   O3   C4   117.40  3.000
 SJG  H11  N6   C7   117.73  3.000
 SJG  H11  N6   C4   118.19  3.000
 SJG  C7   N6   C4   121.43  3.000
 SJG  C38  C15  C16  121.96  3.000
 SJG  C38  C15  C14  120.60  3.000
 SJG  C16  C15  C14  117.44  3.000
 SJG  O17  C16  C15  119.33  3.000
 SJG  C15  C16  C11  122.93  3.000
 SJG  O17  C16  C11  117.66  3.000
 SJG  C18  O17  C16  119.34  3.000
 SJG  N23  C18  C19  124.14  3.000
 SJG  C19  C18  O17  117.55  3.000
 SJG  N23  C18  O17  118.30  3.000
 SJG  C24  C19  C20  119.61  3.000
 SJG  C24  C19  C18  124.37  3.000
 SJG  C20  C19  C18  115.99  3.000
 SJG  H12  C20  C21  120.40  3.000
 SJG  H12  C20  C19  119.09  3.000
 SJG  C21  C20  C19  120.50  3.000
 SJG  H13  C21  C22  120.81  3.000
 SJG  H13  C21  C20  121.40  3.000
 SJG  C22  C21  C20  117.79  3.000
 SJG  H14  C22  N23  116.24  3.000
 SJG  H14  C22  C21  120.84  3.000
 SJG  N23  C22  C21  122.92  3.000
 SJG  C22  N23  C18  118.63  3.000
 SJG  N29  C24  C25  121.37  3.000
 SJG  N29  C24  C19  115.06  3.000
 SJG  C25  C24  C19  123.51  3.000
 SJG  H15  C25  C26  120.74  3.000
 SJG  H15  C25  C24  123.35  3.000
 SJG  C26  C25  C24  115.90  3.000
 SJG  H16  C26  N27  116.36  3.000
 SJG  H16  C26  C25  119.96  3.000
 SJG  N27  C26  C25  123.67  3.000
 SJG  C28  N27  C26  115.88  3.000
 SJG  N30  C28  N29  118.00  3.000
 SJG  N30  C28  N27  116.71  3.000
 SJG  N29  C28  N27  125.29  3.000
 SJG  C28  N29  C24  117.87  3.000
 SJG  H17  N30  C31  118.20  3.000
 SJG  H17  N30  C28  115.91  3.000
 SJG  C31  N30  C28  124.29  3.000
 SJG  H32  C31  C37  107.99  3.000
 SJG  H32  C31  C33  108.71  3.000
 SJG  C37  C31  C33  110.21  3.000
 SJG  H32  C31  N30  107.88  3.000
 SJG  C37  C31  N30  112.00  3.000
 SJG  C33  C31  N30  109.95  3.000
 SJG  H19  C33  H18  106.79  3.000
 SJG  H19  C33  C34  110.76  3.000
 SJG  H18  C33  C34  109.20  3.000
 SJG  H19  C33  C31  110.06  3.000
 SJG  H18  C33  C31  109.37  3.000
 SJG  C34  C33  C31  110.59  3.000
 SJG  H21  C34  H20  106.58  3.000
 SJG  H21  C34  C35  110.06  3.000
 SJG  H20  C34  C35  109.44  3.000
 SJG  H21  C34  C33  110.10  3.000
 SJG  H20  C34  C33  109.68  3.000
 SJG  C35  C34  C33  110.88  3.000
 SJG  H23  C35  H22  106.58  3.000
 SJG  H23  C35  N36  107.94  3.000
 SJG  H22  C35  N36  108.65  3.000
 SJG  H23  C35  C34  109.12  3.000
 SJG  H22  C35  C34  110.43  3.000
 SJG  N36  C35  C34  113.84  3.000
 SJG  H24  N36  C37  109.18  3.000
 SJG  H24  N36  C35  109.29  3.000
 SJG  C37  N36  C35  112.06  3.000
 SJG  H27  C37  H26  107.00  3.000
 SJG  H27  C37  N36  109.04  3.000
 SJG  H26  C37  N36  108.56  3.000
 SJG  H27  C37  C31  109.66  3.000
 SJG  H26  C37  C31  108.69  3.000
 SJG  N36  C37  C31  113.66  3.000
 SJG  H30  C38  H29  107.27  3.000
 SJG  H30  C38  H28  107.39  3.000
 SJG  H29  C38  H28  107.94  3.000
 SJG  H30  C38  C15  111.29  3.000
 SJG  H29  C38  C15  110.57  3.000
 SJG  H28  C38  C15  112.18  3.000
 SJG  H8   C1   H7   108.63  3.000
 SJG  H8   C1   H6   107.80  3.000
 SJG  H7   C1   H6   107.86  3.000
 SJG  H8   C1   C2   111.70  3.000
 SJG  H7   C1   C2   111.67  3.000
 SJG  H6   C1   C2   109.03  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
 SJG  CONST_01  C7   C12  C13  C14   180.00   0.0  0
 SJG  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 SJG  CONST_03  C11  C16  C15  C14     0.00   0.0  0
 SJG  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 SJG  CONST_05  C8   C7   C12  C11     0.00   0.0  0
 SJG  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 SJG  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 SJG  CONST_08  C16  C11  C12  C7    180.00   0.0  0
 SJG  CONST_09  C13  C12  C7   C8    180.00   0.0  0
 SJG  CONST_10  C12  C7   C8   C9      0.00   0.0  0
 SJG  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 SJG  CONST_12  C16  C11  C10  C9    180.00   0.0  0
 SJG  CONST_13  C13  C12  C11  C10   180.00   0.0  0
 SJG  CONST_14  C15  C16  C11  C10   180.00   0.0  0
 SJG  CONST_15  C15  C16  C11  C12     0.00   0.0  0
 SJG  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 SJG  CONST_17  C16  C11  C12  C13     0.00   0.0  0
 SJG  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 SJG  CONST_19  C21  C22  N23  C18     0.00   0.0  0
 SJG  CONST_20  C21  C20  C19  C18     0.00   0.0  0
 SJG  CONST_23  C22  C21  C20  C19     0.00   0.0  0
 SJG  CONST_24  C22  N23  C18  C19     0.00   0.0  0
 SJG  CONST_25  C26  C25  C24  C19   180.00   0.0  0
 SJG  CONST_26  C28  N29  C24  C19   180.00   0.0  0
 SJG  CONST_27  N23  C22  C21  C20     0.00   0.0  0
 SJG  CONST_28  N23  C18  C19  C20     0.00   0.0  0
 SJG  CONST_31  C24  C19  C20  C21   180.00   0.0  0
 SJG  CONST_32  C24  C19  C18  N23   180.00   0.0  0
 SJG  CONST_33  N27  C26  C25  C24     0.00   0.0  0
 SJG  CONST_34  N27  C28  N29  C24     0.00   0.0  0
 SJG  CONST_35  C28  N29  C24  C25     0.00   0.0  0
 SJG  CONST_36  C28  N27  C26  C25     0.00   0.0  0
 SJG  CONST_37  N29  C24  C25  C26     0.00   0.0  0
 SJG  CONST_38  N29  C28  N27  C26     0.00   0.0  0
 SJG  CONST_39  O17  C16  C15  C14   180.00   0.0  0
 SJG  CONST_40  N6   C7   C12  C11   180.00   0.0  0
 SJG  CONST_41  C38  C15  C16  C11   180.00   0.0  0
 SJG  CONST_42  N6   C7   C8   C9    180.00   0.0  0
 SJG  CONST_43  O17  C16  C11  C10     0.00   0.0  0
 SJG  CONST_44  O17  C16  C11  C12   180.00   0.0  0
 SJG  CONST_45  N6   C7   C12  C13     0.00   0.0  0
 SJG  CONST_46  C38  C15  C14  C13   180.00   0.0  0
 SJG  CONST_47  C22  N23  C18  O17   180.00   0.0  0
 SJG  CONST_48  C20  C19  C18  O17   180.00   0.0  0
 SJG  CONST_49  C24  C19  C18  O17     0.00   0.0  0
 SJG  CONST_50  N30  C28  N29  C24   180.00   0.0  0
 SJG  CONST_51  N30  C28  N27  C26   180.00   0.0  0
 SJG  CONST_52  C31  N30  C28  N27   180.00   0.0  0
 SJG  CONST_53  C31  N30  C28  N29     0.00   0.0  0
 SJG  CONST_54  H3   C9   C10  C11   180.00   0.0  0
 SJG  CONST_55  H5   C13  C12  C11   180.00   0.0  0
 SJG  CONST_56  H4   C10  C9   C8    180.00   0.0  0
 SJG  CONST_57  H2   C8   C9   C10   180.00   0.0  0
 SJG  CONST_58  H1   C14  C13  C12   180.00   0.0  0
 SJG  CONST_59  H14  C22  N23  C18   180.00   0.0  0
 SJG  CONST_60  H12  C20  C19  C18   180.00   0.0  0
 SJG  CONST_61  H13  C21  C20  C19   180.00   0.0  0
 SJG  CONST_62  H15  C25  C24  C19     0.00   0.0  0
 SJG  CONST_63  H16  C26  C25  C24   180.00   0.0  0
 SJG  CONST_67  H17  N30  C28  N27     0.00   0.0  0
 SJG  CONST_68  O3   C4   N6   C7    180.00   0.0  0
 SJG  CONST_69  O5   C4   N6   C7      0.00   0.0  0
 SJG  Var_01    C35  C34  C33  C31   -52.87  30.0  1
 SJG  Var_02    C35  N36  C37  C31    54.13  30.0  1
 SJG  Var_03    N36  C35  C34  C33    53.26  30.0  1
 SJG  Var_04    C37  N36  C35  C34   -53.45  30.0  1
 SJG  Var_05    N23  C18  O17  C16     5.20  30.0  2
 SJG  Var_06    H28  C38  C15  C14  -134.21  30.0  2
 SJG  Var_07    C1   C2   O3   C4   -179.75  30.0  3
 SJG  Var_08    N6   C4   O3   C2    179.95  30.0  1
 SJG  Var_09    H6   C1   C2   O3    179.88  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
 SJG  chir_01  C31  C33  N30  C37  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
 SJG  plan-1  O17  0.020
 SJG  plan-1  C18  0.020
 SJG  plan-1  C19  0.020
 SJG  plan-1  C20  0.020
 SJG  plan-1  C21  0.020
 SJG  plan-1  C22  0.020
 SJG  plan-1  N23  0.020
 SJG  plan-1  C24  0.020
 SJG  plan-1  H12  0.020
 SJG  plan-1  H13  0.020
 SJG  plan-1  H14  0.020
 SJG  plan-2  C19  0.020
 SJG  plan-2  C24  0.020
 SJG  plan-2  C25  0.020
 SJG  plan-2  C26  0.020
 SJG  plan-2  N27  0.020
 SJG  plan-2  C28  0.020
 SJG  plan-2  N29  0.020
 SJG  plan-2  N30  0.020
 SJG  plan-2  H15  0.020
 SJG  plan-2  H16  0.020
 SJG  plan-3  C14  0.020
 SJG  plan-3  C11  0.020
 SJG  plan-3  C7   0.020
 SJG  plan-3  C8   0.020
 SJG  plan-3  C9   0.020
 SJG  plan-3  C10  0.020
 SJG  plan-3  C12  0.020
 SJG  plan-3  C13  0.020
 SJG  plan-3  N6   0.020
 SJG  plan-3  C15  0.020
 SJG  plan-3  C16  0.020
 SJG  plan-3  O17  0.020
 SJG  plan-3  C38  0.020
 SJG  plan-3  H2   0.020
 SJG  plan-3  H3   0.020
 SJG  plan-3  H4   0.020
 SJG  plan-3  H5   0.020
 SJG  plan-3  H1   0.020
 SJG  plan-4  C4   0.020
 SJG  plan-4  C7   0.020
 SJG  plan-4  N6   0.020
 SJG  plan-4  H11  0.020
 SJG  plan-5  C28  0.020
 SJG  plan-5  N30  0.020
 SJG  plan-5  C31  0.020
 SJG  plan-5  H17  0.020
 SJG  plan-6  C4   0.020
 SJG  plan-6  O3   0.020
 SJG  plan-6  O5   0.020
 SJG  plan-6  N6   0.020

