# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:11:19 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1
#
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
 DJW  DJW  1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one  ligand  67  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DJW
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
 DJW  C4   C  CR16  0  -0.389  -2.2031   3.7077  -1.0977
 DJW  C5   C  CR16  0  -0.194  -2.6542   2.7336  -0.2227
 DJW  C6   C  CR56  0   0.323  -1.6924   1.9522   0.3941
 DJW  C17  C  CH2   0  -0.453  -6.0526  -2.5297   2.0627
 DJW  C20  C  CR5   0   0.604  -0.5879   0.3926   1.6257
 DJW  C22  C  CR5   0  -0.351   0.4842   1.2072   0.8940
 DJW  C26  C  CH2   0  -0.327   2.4085   1.0311   2.5529
 DJW  C1   C  CH3   0  -0.416   0.9576   4.9802  -2.3707
 DJW  C3   C  CR6   0   0.485  -0.8267   3.8513  -1.3097
 DJW  N7   N  NR5   0  -0.577  -1.8113   0.9233   1.3268
 DJW  C9   C  C     0   0.556  -3.5252  -0.6338   0.5976
 DJW  N10  N  NR5   0  -0.489  -4.7779  -1.1175   0.7327
 DJW  C11  C  CR15  0  -0.276  -5.3138  -2.0885  -0.2072
 DJW  C12  C  CT    0   1.012  -5.9835  -1.3828  -1.3729
 DJW  F13  F  F     0  -0.301  -5.1353  -0.6433  -2.0933
 DJW  F14  F  F     0  -0.310  -6.5386  -2.2715  -2.2088
 DJW  F15  F  F     0  -0.308  -6.9576  -0.5554  -0.9672
 DJW  C16  C  CH2   0  -0.496  -6.3195  -2.9259   0.6116
 DJW  C18  C  CH2   0  -0.304  -5.5827  -1.0879   1.9517
 DJW  O19  O  O     0  -0.462  -2.7998  -0.9050  -0.3402
 DJW  O21  O  O     0  -0.448  -0.4157  -0.5627   2.3537
 DJW  C23  C  CR56  0   0.238  -0.3594   2.1707   0.1126
 DJW  N24  N  N     0  -0.460   0.0815   3.0966  -0.7165
 DJW  C25  C  CH2   0  -0.412   1.4004   1.9533   1.8814
 DJW  N27  N  NT    0  -0.447   3.1778   0.2932   1.5643
 DJW  O29  O  O     0  -0.487   4.9360   1.7122   1.7210
 DJW  C30  C  CR6   0  -0.088   5.2124  -0.1226   0.2801
 DJW  C31  C  CR16  0  -0.283   5.8861   0.5367  -0.7748
 DJW  C32  C  CR16  0  -0.280   6.6984  -0.1364  -1.6546
 DJW  C33  C  CR56  0   0.420   6.8600  -1.5106  -1.4424
 DJW  N34  N  NR15  0  -0.543   7.5776  -2.4509  -2.0949
 DJW  N35  N  N     0  -0.224   7.4528  -3.6606  -1.5426
 DJW  C36  C  CR15  0  -0.122   6.6505  -3.5296  -0.5176
 DJW  C37  C  CR56  0  -0.076   6.2216  -2.1810  -0.3840
 DJW  C38  C  CR16  0  -0.330   5.3812  -1.4767   0.4839
 DJW  C39  C  CH2   0  -0.328   2.3436  -0.5417   0.7128
 DJW  C40  C  CH2   0  -0.406   1.3246   0.3125  -0.0332
 DJW  H1   H  HCR6  0   0.278  -2.9015   4.3532  -1.6120
 DJW  H2   H  HCR6  0   0.282  -3.7143   2.6081  -0.0437
 DJW  H3   H  HCH2  0   0.319  -2.9051  -0.2301   2.6308
 DJW  H4   H  HCH2  0   0.307  -3.7966   1.0872   1.8973
 DJW  H6   H  HCH2  0   0.250  -5.2556  -3.1401   2.4901
 DJW  H7   H  HCH2  0   0.269   3.0808   1.6108   3.1796
 DJW  H8   H  HCH2  0   0.260   1.9047   0.3089   3.1979
 DJW  H9   H  HCH3  0   0.245   1.0523   5.7883  -3.0914
 DJW  H10  H  HCH3  0   0.227   1.4745   5.2574  -1.4505
 DJW  H11  H  HCH3  0   0.228   1.4267   4.0817  -2.7741
 DJW  H12  H  HCR5  0   0.312  -4.5093  -2.7077  -0.6107
 DJW  H13  H  HCH2  0   0.277  -6.1766  -3.9891   0.4318
 DJW  H14  H  HCH2  0   0.263  -7.3509  -2.6894   0.3485
 DJW  H15  H  HCH2  0   0.257  -6.4218  -0.3971   1.8431
 DJW  H16  H  HCH2  0   0.277  -5.0016  -0.7722   2.8143
 DJW  H17  H  HCH2  0   0.259   1.9383   2.7222   1.3200
 DJW  H18  H  HCH2  0   0.261   0.8059   2.4687   2.6390
 DJW  H19  H  HCR6  0   0.264   5.7444   1.6022  -0.9015
 DJW  H20  H  HCR6  0   0.275   7.1925   0.3773  -2.4681
 DJW  H21  H  HNR5  0   0.419   8.1570  -2.3328  -2.9099
 DJW  H22  H  HCR5  0   0.271   6.3947  -4.3800   0.0957
 DJW  H23  H  HCR6  0   0.272   4.8854  -1.9856   1.3018
 DJW  H24  H  HCH2  0   0.280   2.9519  -1.0743  -0.0118
 DJW  H25  H  HCH2  0   0.260   1.8496  -1.2913   1.3314
 DJW  H26  H  HCH2  0   0.260   0.6746  -0.3298  -0.6318
 DJW  H27  H  HCH2  0   0.256   1.8561   0.9674  -0.7297
 DJW  C8   C  CH2   0  -0.482  -3.0501   0.3159   1.6971
 DJW  C28  C  C     0   0.520   4.4220   0.7120   1.2359
 DJW  O2   O  O2    0  -0.477  -0.4352   4.8053  -2.1625
 DJW  H5   H  HCH2  0   0.261  -6.9339  -2.6329   2.6935

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
 DJW  F14  C12  single    1.340  0.020  1.340
 DJW  F13  C12  single    1.336  0.020  1.336
 DJW  C12  F15  single    1.341  0.020  1.341
 DJW  C12  C11  single    1.518  0.020  1.518
 DJW  C11  C16  single    1.544  0.020  1.544
 DJW  C11  N10  single    1.454  0.020  1.454
 DJW  C16  C17  single    1.528  0.020  1.528
 DJW  O19  C9   double    1.216  0.020  1.216
 DJW  N35  C36  aromatic  1.308  0.020  1.308
 DJW  N35  N34  aromatic  1.336  0.020  1.336
 DJW  N10  C9   single    1.350  0.020  1.350
 DJW  N10  C18  single    1.461  0.020  1.461
 DJW  C36  C37  aromatic  1.421  0.020  1.421
 DJW  C17  C18  single    1.521  0.020  1.521
 DJW  C9   C8   single    1.528  0.020  1.528
 DJW  N34  C33  aromatic  1.351  0.020  1.351
 DJW  C37  C33  aromatic  1.406  0.020  1.406
 DJW  C37  C38  aromatic  1.398  0.020  1.398
 DJW  C25  C26  single    1.522  0.020  1.522
 DJW  C25  C22  single    1.540  0.020  1.540
 DJW  C33  C32  aromatic  1.400  0.020  1.400
 DJW  C4   C5   aromatic  1.385  0.020  1.385
 DJW  C4   C3   aromatic  1.400  0.020  1.400
 DJW  C5   C6   aromatic  1.384  0.020  1.384
 DJW  O2   C3   single    1.338  0.020  1.338
 DJW  O2   C1   single    1.419  0.020  1.419
 DJW  C8   N7   single    1.429  0.020  1.429
 DJW  C3   N24  aromatic  1.321  0.020  1.321
 DJW  C26  N27  single    1.454  0.020  1.454
 DJW  C6   N7   single    1.394  0.020  1.394
 DJW  C6   C23  aromatic  1.380  0.020  1.380
 DJW  C38  C30  aromatic  1.380  0.020  1.380
 DJW  N7   C20  single    1.367  0.020  1.367
 DJW  N24  C23  aromatic  1.319  0.020  1.319
 DJW  O21  C20  double    1.213  0.020  1.213
 DJW  C23  C22  single    1.500  0.020  1.500
 DJW  C20  C22  single    1.532  0.020  1.532
 DJW  C22  C40  single    1.538  0.020  1.538
 DJW  C32  C31  aromatic  1.374  0.020  1.374
 DJW  C30  C31  aromatic  1.415  0.020  1.415
 DJW  C30  C28  single    1.495  0.020  1.495
 DJW  N27  C28  single    1.353  0.020  1.353
 DJW  N27  C39  single    1.455  0.020  1.455
 DJW  C40  C39  single    1.525  0.020  1.525
 DJW  C28  O29  double    1.225  0.020  1.225
 DJW  C4   H1   single    0.930  0.020  1.080
 DJW  C5   H2   single    0.930  0.020  1.080
 DJW  C8   H3   single    0.970  0.020  1.090
 DJW  C8   H4   single    0.970  0.020  1.090
 DJW  C17  H5   single    0.970  0.020  1.090
 DJW  C17  H6   single    0.970  0.020  1.090
 DJW  C26  H7   single    0.970  0.020  1.090
 DJW  C26  H8   single    0.970  0.020  1.090
 DJW  C1   H9   single    0.970  0.020  1.090
 DJW  C1   H10  single    0.970  0.020  1.090
 DJW  C1   H11  single    0.970  0.020  1.090
 DJW  C11  H12  single    0.970  0.020  1.090
 DJW  C16  H13  single    0.970  0.020  1.090
 DJW  C16  H14  single    0.970  0.020  1.090
 DJW  C18  H15  single    0.970  0.020  1.090
 DJW  C18  H16  single    0.970  0.020  1.090
 DJW  C25  H17  single    0.970  0.020  1.090
 DJW  C25  H18  single    0.970  0.020  1.090
 DJW  C31  H19  single    0.930  0.020  1.080
 DJW  C32  H20  single    0.930  0.020  1.080
 DJW  N34  H21  single    0.860  0.020  1.020
 DJW  C36  H22  single    0.930  0.020  1.080
 DJW  C38  H23  single    0.930  0.020  1.080
 DJW  C39  H24  single    0.970  0.020  1.090
 DJW  C39  H25  single    0.970  0.020  1.090
 DJW  C40  H26  single    0.970  0.020  1.090
 DJW  C40  H27  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
 DJW  H1   C4   C3   120.12  3.000
 DJW  H1   C4   C5   120.67  3.000
 DJW  C3   C4   C5   119.21  3.000
 DJW  H2   C5   C6   122.78  3.000
 DJW  H2   C5   C4   120.33  3.000
 DJW  C6   C5   C4   116.89  3.000
 DJW  C23  C6   N7   109.63  3.000
 DJW  C23  C6   C5   119.40  3.000
 DJW  N7   C6   C5   130.96  3.000
 DJW  H6   C17  H5   108.14  3.000
 DJW  H6   C17  C18  109.47  3.000
 DJW  H5   C17  C18  112.47  3.000
 DJW  H6   C17  C16  110.77  3.000
 DJW  H5   C17  C16  112.61  3.000
 DJW  C18  C17  C16  103.33  3.000
 DJW  O21  C20  N7   124.34  3.000
 DJW  O21  C20  C22  127.28  3.000
 DJW  N7   C20  C22  108.39  3.000
 DJW  C40  C22  C25  110.07  3.000
 DJW  C40  C22  C23  111.52  3.000
 DJW  C25  C22  C23  110.94  3.000
 DJW  C40  C22  C20  111.15  3.000
 DJW  C23  C22  C20  101.35  3.000
 DJW  C25  C22  C20  111.57  3.000
 DJW  H8   C26  H7   107.33  3.000
 DJW  H8   C26  N27  108.07  3.000
 DJW  H7   C26  N27  109.61  3.000
 DJW  H8   C26  C25  110.84  3.000
 DJW  H7   C26  C25  109.93  3.000
 DJW  N27  C26  C25  110.97  3.000
 DJW  H11  C1   H10  108.50  3.000
 DJW  H11  C1   H9   109.25  3.000
 DJW  H10  C1   H9   109.20  3.000
 DJW  H11  C1   O2   112.01  3.000
 DJW  H10  C1   O2   111.87  3.000
 DJW  H9   C1   O2   105.93  3.000
 DJW  N24  C3   O2   119.48  3.000
 DJW  N24  C3   C4   123.31  3.000
 DJW  O2   C3   C4   117.21  3.000
 DJW  C20  N7   C8   123.68  3.000
 DJW  C20  N7   C6   110.89  3.000
 DJW  C8   N7   C6   124.15  3.000
 DJW  O19  C9   N10  123.42  3.000
 DJW  N10  C9   C8   116.05  3.000
 DJW  O19  C9   C8   120.52  3.000
 DJW  C18  N10  C11  110.48  3.000
 DJW  C18  N10  C9   125.98  3.000
 DJW  C11  N10  C9   121.12  3.000
 DJW  H12  C11  C16  111.60  3.000
 DJW  H12  C11  C12  107.74  3.000
 DJW  C16  C11  C12  111.83  3.000
 DJW  H12  C11  N10  110.24  3.000
 DJW  C16  C11  N10  105.05  3.000
 DJW  C12  C11  N10  110.40  3.000
 DJW  F15  C12  F14  107.27  3.000
 DJW  F15  C12  F13  106.42  3.000
 DJW  F14  C12  F13  107.08  3.000
 DJW  F15  C12  C11  112.02  3.000
 DJW  F13  C12  C11  113.03  3.000
 DJW  F14  C12  C11  110.69  3.000
 DJW  H14  C16  H13  107.24  3.000
 DJW  H14  C16  C11  111.76  3.000
 DJW  H13  C16  C11  110.91  3.000
 DJW  H14  C16  C17  109.76  3.000
 DJW  H13  C16  C17  112.80  3.000
 DJW  C11  C16  C17  104.44  3.000
 DJW  H16  C18  H15  107.81  3.000
 DJW  H16  C18  N10  111.94  3.000
 DJW  H15  C18  N10  110.67  3.000
 DJW  H16  C18  C17  112.50  3.000
 DJW  H15  C18  C17  111.69  3.000
 DJW  N10  C18  C17  102.24  3.000
 DJW  N24  C23  C22  126.18  3.000
 DJW  C22  C23  C6   109.59  3.000
 DJW  N24  C23  C6   124.23  3.000
 DJW  C23  N24  C3   116.96  3.000
 DJW  H18  C25  H17  106.98  3.000
 DJW  H18  C25  C26  109.89  3.000
 DJW  H17  C25  C26  109.07  3.000
 DJW  H18  C25  C22  110.46  3.000
 DJW  H17  C25  C22  107.71  3.000
 DJW  C26  C25  C22  112.54  3.000
 DJW  C39  N27  C28  124.23  3.000
 DJW  C39  N27  C26  112.69  3.000
 DJW  C28  N27  C26  119.63  3.000
 DJW  C38  C30  C31  120.61  3.000
 DJW  C31  C30  C28  117.93  3.000
 DJW  C38  C30  C28  121.21  3.000
 DJW  H19  C31  C32  119.00  3.000
 DJW  H19  C31  C30  118.93  3.000
 DJW  C32  C31  C30  122.06  3.000
 DJW  H20  C32  C33  121.84  3.000
 DJW  H20  C32  C31  121.28  3.000
 DJW  C33  C32  C31  116.89  3.000
 DJW  C37  C33  N34  105.84  3.000
 DJW  C37  C33  C32  121.99  3.000
 DJW  N34  C33  C32  132.18  3.000
 DJW  H21  N34  N35  119.65  3.000
 DJW  H21  N34  C33  127.96  3.000
 DJW  N35  N34  C33  112.40  3.000
 DJW  C36  N35  N34  106.89  3.000
 DJW  H22  C36  C37  128.51  3.000
 DJW  H22  C36  N35  120.77  3.000
 DJW  C37  C36  N35  110.72  3.000
 DJW  C38  C37  C36  135.85  3.000
 DJW  C38  C37  C33  119.99  3.000
 DJW  C36  C37  C33  104.16  3.000
 DJW  H23  C38  C37  120.46  3.000
 DJW  H23  C38  C30  121.09  3.000
 DJW  C37  C38  C30  118.44  3.000
 DJW  H25  C39  H24  107.17  3.000
 DJW  H25  C39  C40  111.10  3.000
 DJW  H24  C39  C40  108.83  3.000
 DJW  H25  C39  N27  108.79  3.000
 DJW  H24  C39  N27  110.53  3.000
 DJW  C40  C39  N27  110.36  3.000
 DJW  H27  C40  H26  107.00  3.000
 DJW  H27  C40  C39  108.80  3.000
 DJW  H26  C40  C39  109.65  3.000
 DJW  H27  C40  C22  107.52  3.000
 DJW  H26  C40  C22  110.31  3.000
 DJW  C39  C40  C22  113.33  3.000
 DJW  H4   C8   H3   106.70  3.000
 DJW  H4   C8   C9   111.00  3.000
 DJW  H3   C8   C9   110.24  3.000
 DJW  H4   C8   N7   109.88  3.000
 DJW  H3   C8   N7   108.62  3.000
 DJW  C9   C8   N7   110.32  3.000
 DJW  C30  C28  O29  119.16  3.000
 DJW  O29  C28  N27  122.85  3.000
 DJW  C30  C28  N27  117.94  3.000
 DJW  C3   O2   C1   117.94  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
 DJW  CONST_01  C23  C6   C5   C4      0.00   0.0  0
 DJW  CONST_02  C23  N24  C3   C4      0.00   0.0  0
 DJW  CONST_03  N24  C3   C4   C5      0.00   0.0  0
 DJW  CONST_04  N24  C23  C6   C5      0.00   0.0  0
 DJW  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 DJW  CONST_06  C3   N24  C23  C6      0.00   0.0  0
 DJW  CONST_07  C36  C37  C38  C30   180.00   0.0  0
 DJW  CONST_08  C33  C37  C38  C30     0.00   0.0  0
 DJW  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 DJW  CONST_10  N34  C33  C32  C31   180.00   0.0  0
 DJW  CONST_11  C37  C33  C32  C31     0.00   0.0  0
 DJW  CONST_12  C37  C38  C30  C31     0.00   0.0  0
 DJW  CONST_13  N35  N34  C33  C32   180.00   0.0  0
 DJW  CONST_14  C36  C37  C33  C32   180.00   0.0  0
 DJW  CONST_15  C38  C37  C33  C32     0.00   0.0  0
 DJW  CONST_16  C38  C30  C31  C32     0.00   0.0  0
 DJW  CONST_17  C36  N35  N34  C33     0.00   0.0  0
 DJW  CONST_18  N35  C36  C37  C33     0.00   0.0  0
 DJW  CONST_19  C37  C36  N35  N34     0.00   0.0  0
 DJW  CONST_20  C36  C37  C33  N34     0.00   0.0  0
 DJW  CONST_21  C38  C37  C33  N34   180.00   0.0  0
 DJW  CONST_22  C38  C37  C36  N35   180.00   0.0  0
 DJW  CONST_23  C37  C33  N34  N35     0.00   0.0  0
 DJW  CONST_24  C22  C20  N7   C6      0.00   0.0  0
 DJW  CONST_25  O2   C3   C4   C5    180.00   0.0  0
 DJW  CONST_26  C37  C38  C30  C28   180.00   0.0  0
 DJW  CONST_27  C32  C31  C30  C28   180.00   0.0  0
 DJW  CONST_28  C23  N24  C3   O2    180.00   0.0  0
 DJW  CONST_29  C30  C28  N27  C26   180.00   0.0  0
 DJW  CONST_31  O21  C20  N7   C6    180.00   0.0  0
 DJW  CONST_32  C22  C20  N7   C8    180.00   0.0  0
 DJW  CONST_33  H1   C4   C5   C6    180.00   0.0  0
 DJW  CONST_34  H2   C5   C4   C3    180.00   0.0  0
 DJW  CONST_35  H20  C32  C31  C30   180.00   0.0  0
 DJW  CONST_36  H23  C38  C30  C31   180.00   0.0  0
 DJW  CONST_37  H21  N34  C33  C32     0.00   0.0  0
 DJW  CONST_38  H22  C36  C37  C33   180.00   0.0  0
 DJW  CONST_39  H19  C31  C32  C33   180.00   0.0  0
 DJW  CONST_40  C11  N10  C9   C8    180.00   0.0  0
 DJW  CONST_42  O29  C28  N27  C26     0.00   0.0  0
 DJW  CONST_43  O19  C9   N10  C11     0.00   0.0  0
 DJW  CONST_44  O19  C9   N10  C18   180.00   0.0  0
 DJW  CONST_46  O21  C20  N7   C8      0.00   0.0  0
 DJW  Var_01    C25  C22  C23  C6   -117.11  30.0  1
 DJW  Var_02    C11  N10  C18  C17    32.25  30.0  1
 DJW  Var_03    C26  C25  C22  C20    75.82  30.0  3
 DJW  Var_04    C39  C40  C22  C20   -76.02  30.0  3
 DJW  Var_05    N27  C26  C25  C22    54.22  30.0  1
 DJW  Var_06    N27  C39  C40  C22   -53.59  30.0  1
 DJW  Var_07    C40  C39  N27  C26    59.46  30.0  1
 DJW  Var_08    C16  C17  C18  N10   -37.90  30.0  1
 DJW  Var_09    C18  C17  C16  C11    30.50  30.0  1
 DJW  Var_10    C39  N27  C26  C25   -60.20  30.0  1
 DJW  Var_11    C38  C30  C28  N27   -51.55  30.0  2
 DJW  Var_12    C9   C8   N7   C6     75.74  30.0  2
 DJW  Var_13    N24  C3   O2   C1     -1.25  30.0  2
 DJW  Var_14    N10  C9   C8   N7   -170.42  30.0  1
 DJW  Var_15    H9   C1   O2   C3    179.68  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
 DJW  chir_01  C11  C12  C16  N10  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
 DJW  plan-1  C9   0.020
 DJW  plan-1  N10  0.020
 DJW  plan-1  C11  0.020
 DJW  plan-1  C18  0.020
 DJW  plan-1  O19  0.020
 DJW  plan-1  C8   0.020
 DJW  plan-2  C30  0.020
 DJW  plan-2  C31  0.020
 DJW  plan-2  C32  0.020
 DJW  plan-2  C33  0.020
 DJW  plan-2  N34  0.020
 DJW  plan-2  N35  0.020
 DJW  plan-2  C36  0.020
 DJW  plan-2  C37  0.020
 DJW  plan-2  C38  0.020
 DJW  plan-2  H19  0.020
 DJW  plan-2  H20  0.020
 DJW  plan-2  H21  0.020
 DJW  plan-2  H22  0.020
 DJW  plan-2  H23  0.020
 DJW  plan-2  C28  0.020
 DJW  plan-3  C26  0.020
 DJW  plan-3  N27  0.020
 DJW  plan-3  O29  0.020
 DJW  plan-3  C30  0.020
 DJW  plan-3  C39  0.020
 DJW  plan-3  C28  0.020
 DJW  plan-4  C4   0.020
 DJW  plan-4  C5   0.020
 DJW  plan-4  C6   0.020
 DJW  plan-4  C20  0.020
 DJW  plan-4  C22  0.020
 DJW  plan-4  C3   0.020
 DJW  plan-4  N7   0.020
 DJW  plan-4  O21  0.020
 DJW  plan-4  C23  0.020
 DJW  plan-4  N24  0.020
 DJW  plan-4  H1   0.020
 DJW  plan-4  H2   0.020
 DJW  plan-4  C8   0.020
 DJW  plan-4  O2   0.020

