# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:28:50 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N
#
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
 72F  72F  N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide  ligand  70  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_72F
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
 72F  C7   C  CR5   0  -0.192   -2.6080   0.9637   0.2921
 72F  C10  C  CR6   0  -0.114    0.3741  -1.7572   0.2344
 72F  C6   C  CR56  0  -0.012   -2.5238   2.3723   0.0620
 72F  C4   C  CR16  0   0.036   -3.1356   4.9450  -0.2101
 72F  C5   C  CR16  0  -0.116   -1.5447   3.3095  -0.2271
 72F  C1   C  CH2   0  -0.133   -6.8284   2.2324  -0.6318
 72F  N1   N  N     0  -0.429   -4.1579   4.1519   0.0621
 72F  O1   O  O     0  -0.456    4.0715   0.3161  -0.2216
 72F  N2   N  N     0  -0.411   -1.8578   4.5907  -0.3622
 72F  C3   C  CR56  0   0.507   -3.8258   2.8793   0.1907
 72F  C11  C  CR16  0  -0.387    1.7024  -1.3308   0.1351
 72F  C13  C  C     0   0.533    4.6746  -0.7419  -0.1813
 72F  C12  C  CR6   0   0.376    2.7314  -2.2658   0.1148
 72F  N3   N  NH1   0  -0.764    4.0907  -1.9475   0.0135
 72F  C8   C  CSP   0   0.127   -1.5583   0.0265   0.2768
 72F  N5   N  NS    0  -0.254   -3.5858  -1.5546  -2.3530
 72F  C30  C  CSP   0   0.182   -4.2999  -1.4517  -1.4582
 72F  C27  C  CH1   0  -0.501   -5.2129  -1.3207  -0.3306
 72F  C28  C  C     0   0.587   -5.6786  -2.7242   0.0858
 72F  O2   O  O     0  -0.460   -4.8653  -3.5648   0.4265
 72F  N4   N  NH1   0  -0.616   -6.9958  -2.9112   0.0609
 72F  C29  C  CH3   0  -0.516   -7.6033  -4.1596   0.4659
 72F  C25  C  CR5   0   0.360   -3.9347   0.6898   0.5471
 72F  N    N  NR5   0  -0.576   -4.6699   1.8515   0.4806
 72F  O    O  O2    0  -0.481   -8.1920   2.3354  -0.3350
 72F  C    C  CH3   0  -0.398   -8.9801   2.5489  -1.4803
 72F  C23  C  CR6   0   0.045    0.0429  -3.1185   0.3156
 72F  C24  C  CH3   0  -0.751   -1.3829  -3.5635   0.4063
 72F  C22  C  CR16  0  -0.287    1.0925  -4.0291   0.3018
 72F  C21  C  CR16  0  -0.343    2.4106  -3.6217   0.2030
 72F  C14  C  CR6   0  -0.018    6.1624  -0.7828  -0.3373
 72F  C20  C  CR16  0  -0.284    6.8357  -1.8674  -0.8950
 72F  C19  C  CR16  0  -0.225    8.2127  -1.8322  -1.0431
 72F  C18  C  CR16  0  -0.277    8.9330  -0.7205  -0.6344
 72F  C16  C  CR6   0  -0.174    8.2622   0.3671  -0.0888
 72F  C15  C  CR16  0  -0.295    6.8819   0.3409   0.0514
 72F  C17  C  CT    0   1.057    9.0149   1.5686   0.3939
 72F  F    F  F     0  -0.313    9.1232   1.5755   1.7309
 72F  F1   F  F     0  -0.302   10.2560   1.6242  -0.0961
 72F  F2   F  F     0  -0.309    8.4040   2.7104   0.0544
 72F  H1   H  HCR6  0   0.262   -3.3590   5.9993  -0.3229
 72F  H2   H  HCR6  0   0.271   -0.5034   3.0312  -0.3497
 72F  H3   H  HCH2  0   0.223   -6.4556   3.1427  -1.1197
 72F  H4   H  HCH2  0   0.206   -6.6325   1.3982  -1.3215
 72F  H5   H  HCH2  0   0.287   -6.2549   2.8609   1.3505
 72F  H6   H  HCH2  0   0.278   -6.4814   1.1296   1.1917
 72F  H7   H  HCR6  0   0.281    1.9046  -0.2742   0.0783
 72F  H8   H  HNH1  0   0.424    4.7084  -2.7362   0.1270
 72F  H9   H  HCH1  0   0.340   -6.0582  -0.7191  -0.6734
 72F  H10  H  HNH1  0   0.416   -7.5995  -2.1629  -0.2372
 72F  H11  H  HCH3  0   0.248   -7.2209  -4.9936  -0.1216
 72F  H12  H  HCH3  0   0.247   -7.4241  -4.3665   1.5209
 72F  H13  H  HCH3  0   0.259   -8.6741  -4.0855   0.3047
 72F  H14  H  HCH2  0   0.315   -5.2365  -0.5694   1.6840
 72F  H15  H  HCH2  0   0.313   -3.7097  -1.2851   1.2134
 72F  H16  H  HCH3  0   0.237  -10.0206   2.6064  -1.1645
 72F  H17  H  HCH3  0   0.209   -8.7188   3.4840  -1.9889
 72F  H18  H  HCH3  0   0.209   -8.8797   1.7305  -2.2019
 72F  H19  H  HCH3  0   0.253   -1.9555  -3.2497  -0.4673
 72F  H20  H  HCH3  0   0.249   -1.4532  -4.6479   0.4805
 72F  H21  H  HCH3  0   0.246   -1.8836  -3.1354   1.2765
 72F  H22  H  HCR6  0   0.259    0.8775  -5.0885   0.3651
 72F  H23  H  HCR6  0   0.276    3.1980  -4.3660   0.1897
 72F  H24  H  HCR6  0   0.272    6.2982  -2.7386  -1.2473
 72F  H25  H  HCR6  0   0.280    8.7276  -2.6735  -1.4855
 72F  H26  H  HCR6  0   0.282   10.0076  -0.7133  -0.7536
 72F  H27  H  HCR6  0   0.281    6.3531   1.1875   0.4697
 72F  C2   C  CH2   0  -0.373   -6.0951   2.0127   0.6843
 72F  C26  C  CH2   0  -0.549   -4.5162  -0.6391   0.8666
 72F  C9   C  CSP   0   0.084   -0.6604  -0.7823   0.2565

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
 72F  C    O    single    1.407  0.020  1.407
 72F  O    C1   single    1.399  0.020  1.399
 72F  C1   C2   single    1.523  0.020  1.523
 72F  C29  N4   single    1.446  0.020  1.446
 72F  N4   C28  single    1.331  0.020  1.331
 72F  C2   N    single    1.449  0.020  1.449
 72F  F    C17  single    1.341  0.020  1.341
 72F  F2   C17  single    1.339  0.020  1.339
 72F  N1   C4   aromatic  1.322  0.020  1.322
 72F  N1   C3   aromatic  1.322  0.020  1.322
 72F  N    C3   aromatic  1.361  0.020  1.361
 72F  N    C25  aromatic  1.376  0.020  1.376
 72F  C28  C27  single    1.536  0.020  1.536
 72F  C28  O2   double    1.218  0.020  1.218
 72F  C17  C16  single    1.498  0.020  1.498
 72F  C17  F1   single    1.336  0.020  1.336
 72F  C4   N2   aromatic  1.335  0.020  1.335
 72F  C3   C6   aromatic  1.403  0.020  1.403
 72F  C18  C16  aromatic  1.389  0.020  1.389
 72F  C18  C19  aromatic  1.386  0.020  1.386
 72F  C27  C26  single    1.544  0.020  1.544
 72F  C27  C30  single    1.457  0.020  1.457
 72F  C16  C15  aromatic  1.388  0.020  1.388
 72F  C25  C26  single    1.485  0.020  1.485
 72F  C25  C7   aromatic  1.378  0.020  1.378
 72F  C19  C20  aromatic  1.385  0.020  1.385
 72F  N2   C5   aromatic  1.326  0.020  1.326
 72F  C6   C5   aromatic  1.386  0.020  1.386
 72F  C6   C7   aromatic  1.430  0.020  1.430
 72F  C15  C14  aromatic  1.390  0.020  1.390
 72F  C7   C8   single    1.407  0.020  1.407
 72F  C20  C14  aromatic  1.393  0.020  1.393
 72F  C14  C13  single    1.496  0.020  1.496
 72F  C30  N5   triple    1.149  0.020  1.149
 72F  N3   C13  single    1.354  0.020  1.354
 72F  N3   C12  single    1.400  0.020  1.400
 72F  C8   C9   triple    1.209  0.020  1.209
 72F  C13  O1   double    1.218  0.020  1.218
 72F  C11  C12  aromatic  1.390  0.020  1.390
 72F  C11  C10  aromatic  1.399  0.020  1.399
 72F  C9   C10  single    1.422  0.020  1.422
 72F  C12  C21  aromatic  1.396  0.020  1.396
 72F  C10  C23  aromatic  1.403  0.020  1.403
 72F  C21  C22  aromatic  1.383  0.020  1.383
 72F  C23  C22  aromatic  1.390  0.020  1.390
 72F  C23  C24  single    1.496  0.020  1.496
 72F  C4   H1   single    0.930  0.020  1.080
 72F  C5   H2   single    0.930  0.020  1.080
 72F  C1   H3   single    0.970  0.020  1.090
 72F  C1   H4   single    0.970  0.020  1.090
 72F  C2   H5   single    0.970  0.020  1.090
 72F  C2   H6   single    0.970  0.020  1.090
 72F  C11  H7   single    0.930  0.020  1.080
 72F  N3   H8   single    0.860  0.020  1.020
 72F  C27  H9   single    0.970  0.020  1.090
 72F  N4   H10  single    0.860  0.020  1.020
 72F  C29  H11  single    0.970  0.020  1.090
 72F  C29  H12  single    0.970  0.020  1.090
 72F  C29  H13  single    0.970  0.020  1.090
 72F  C26  H14  single    0.970  0.020  1.090
 72F  C26  H15  single    0.970  0.020  1.090
 72F  C    H16  single    0.970  0.020  1.090
 72F  C    H17  single    0.970  0.020  1.090
 72F  C    H18  single    0.970  0.020  1.090
 72F  C24  H19  single    0.970  0.020  1.090
 72F  C24  H20  single    0.970  0.020  1.090
 72F  C24  H21  single    0.970  0.020  1.090
 72F  C22  H22  single    0.930  0.020  1.080
 72F  C21  H23  single    0.930  0.020  1.080
 72F  C20  H24  single    0.930  0.020  1.080
 72F  C19  H25  single    0.930  0.020  1.080
 72F  C18  H26  single    0.930  0.020  1.080
 72F  C15  H27  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
 72F  C25  C7   C8   125.99  3.000
 72F  C8   C7   C6   127.62  3.000
 72F  C25  C7   C6   106.39  3.000
 72F  C23  C10  C11  121.60  3.000
 72F  C23  C10  C9   119.51  3.000
 72F  C11  C10  C9   118.89  3.000
 72F  C3   C6   C5   115.49  3.000
 72F  C5   C6   C7   137.86  3.000
 72F  C3   C6   C7   106.65  3.000
 72F  H1   C4   N2   116.35  3.000
 72F  H1   C4   N1   116.46  3.000
 72F  N2   C4   N1   127.19  3.000
 72F  H2   C5   N2   117.58  3.000
 72F  H2   C5   C6   121.89  3.000
 72F  N2   C5   C6   120.53  3.000
 72F  H4   C1   H3   106.83  3.000
 72F  H4   C1   O    111.25  3.000
 72F  H3   C1   O    111.35  3.000
 72F  H4   C1   C2   110.29  3.000
 72F  H3   C1   C2   109.89  3.000
 72F  O    C1   C2   107.25  3.000
 72F  C3   N1   C4   113.79  3.000
 72F  C5   N2   C4   118.10  3.000
 72F  N    C3   N1   126.30  3.000
 72F  N    C3   C6   108.79  3.000
 72F  N1   C3   C6   124.90  3.000
 72F  H7   C11  C12  121.32  3.000
 72F  H7   C11  C10  118.75  3.000
 72F  C12  C11  C10  119.93  3.000
 72F  C14  C13  N3   114.80  3.000
 72F  N3   C13  O1   124.38  3.000
 72F  C14  C13  O1   120.83  3.000
 72F  C21  C12  N3   116.65  3.000
 72F  C21  C12  C11  118.82  3.000
 72F  N3   C12  C11  124.53  3.000
 72F  H8   N3   C12  114.14  3.000
 72F  H8   N3   C13  116.66  3.000
 72F  C12  N3   C13  129.18  3.000
 72F  C9   C8   C7   180.00  3.000
 72F  C27  C30  N5   180.00  3.000
 72F  H9   C27  C26  110.45  3.000
 72F  H9   C27  C28  110.70  3.000
 72F  C26  C27  C28  109.27  3.000
 72F  H9   C27  C30  106.95  3.000
 72F  C26  C27  C30  110.92  3.000
 72F  C28  C27  C30  108.52  3.000
 72F  N4   C28  O2   124.68  3.000
 72F  O2   C28  C27  120.26  3.000
 72F  N4   C28  C27  115.05  3.000
 72F  H10  N4   C29  118.21  3.000
 72F  H10  N4   C28  119.65  3.000
 72F  C29  N4   C28  122.13  3.000
 72F  H13  C29  H12  108.60  3.000
 72F  H13  C29  H11  108.57  3.000
 72F  H12  C29  H11  108.60  3.000
 72F  H13  C29  N4   108.29  3.000
 72F  H12  C29  N4   111.46  3.000
 72F  H11  C29  N4   111.25  3.000
 72F  N    C25  C26  123.81  3.000
 72F  C26  C25  C7   126.46  3.000
 72F  N    C25  C7   109.73  3.000
 72F  C25  N    C3   108.44  3.000
 72F  C25  N    C2   127.78  3.000
 72F  C3   N    C2   123.78  3.000
 72F  C    O    C1   112.61  3.000
 72F  H18  C    H17  108.05  3.000
 72F  H18  C    H16  108.54  3.000
 72F  H17  C    H16  108.50  3.000
 72F  H18  C    O    111.81  3.000
 72F  H17  C    O    111.95  3.000
 72F  H16  C    O    107.89  3.000
 72F  C22  C23  C24  121.70  3.000
 72F  C24  C23  C10  121.12  3.000
 72F  C22  C23  C10  117.18  3.000
 72F  H21  C24  H20  107.86  3.000
 72F  H21  C24  H19  106.56  3.000
 72F  H20  C24  H19  107.89  3.000
 72F  H21  C24  C23  111.64  3.000
 72F  H20  C24  C23  111.20  3.000
 72F  H19  C24  C23  111.48  3.000
 72F  H22  C22  C21  118.79  3.000
 72F  H22  C22  C23  119.37  3.000
 72F  C21  C22  C23  121.84  3.000
 72F  H23  C21  C22  119.41  3.000
 72F  H23  C21  C12  119.95  3.000
 72F  C22  C21  C12  120.63  3.000
 72F  C15  C14  C20  119.42  3.000
 72F  C20  C14  C13  122.93  3.000
 72F  C15  C14  C13  117.61  3.000
 72F  H24  C20  C19  118.63  3.000
 72F  H24  C20  C14  121.12  3.000
 72F  C19  C20  C14  120.23  3.000
 72F  H25  C19  C18  119.82  3.000
 72F  H25  C19  C20  119.83  3.000
 72F  C18  C19  C20  120.35  3.000
 72F  H26  C18  C16  121.19  3.000
 72F  H26  C18  C19  119.29  3.000
 72F  C16  C18  C19  119.52  3.000
 72F  C17  C16  C15  118.84  3.000
 72F  C15  C16  C18  120.34  3.000
 72F  C17  C16  C18  120.79  3.000
 72F  H27  C15  C16  120.68  3.000
 72F  H27  C15  C14  119.18  3.000
 72F  C16  C15  C14  120.13  3.000
 72F  F2   C17  F1   107.19  3.000
 72F  F1   C17  F    106.88  3.000
 72F  F2   C17  F    106.57  3.000
 72F  F1   C17  C16  112.47  3.000
 72F  F2   C17  C16  111.91  3.000
 72F  F    C17  C16  111.46  3.000
 72F  H6   C2   H5   107.10  3.000
 72F  H6   C2   N    108.91  3.000
 72F  H5   C2   N    108.46  3.000
 72F  H6   C2   C1   110.42  3.000
 72F  H5   C2   C1   110.20  3.000
 72F  N    C2   C1   111.62  3.000
 72F  H15  C26  H14  106.73  3.000
 72F  H15  C26  C25  108.00  3.000
 72F  H14  C26  C25  111.24  3.000
 72F  H15  C26  C27  108.60  3.000
 72F  H14  C26  C27  108.12  3.000
 72F  C25  C26  C27  113.88  3.000
 72F  C8   C9   C10  180.00  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
 72F  CONST_01  C3   N    C25  C7      0.00   0.0  0
 72F  CONST_02  N1   C3   C6   C7    180.00   0.0  0
 72F  CONST_03  N    C3   C6   C7      0.00   0.0  0
 72F  CONST_04  N2   C5   C6   C7    180.00   0.0  0
 72F  CONST_05  C21  C12  C11  C10     0.00   0.0  0
 72F  CONST_06  C21  C22  C23  C10     0.00   0.0  0
 72F  CONST_07  C4   N1   C3   C6      0.00   0.0  0
 72F  CONST_08  C25  N    C3   C6      0.00   0.0  0
 72F  CONST_09  C4   N2   C5   C6      0.00   0.0  0
 72F  CONST_10  N    C25  C7   C6      0.00   0.0  0
 72F  CONST_11  N    C3   N1   C4    180.00   0.0  0
 72F  CONST_12  N1   C4   N2   C5      0.00   0.0  0
 72F  CONST_13  N1   C3   C6   C5      0.00   0.0  0
 72F  CONST_14  N    C3   C6   C5    180.00   0.0  0
 72F  CONST_15  C25  C7   C6   C5    180.00   0.0  0
 72F  CONST_16  C25  N    C3   N1    180.00   0.0  0
 72F  CONST_17  C3   N1   C4   N2      0.00   0.0  0
 72F  CONST_18  C3   C6   C5   N2      0.00   0.0  0
 72F  CONST_19  C25  C7   C6   C3      0.00   0.0  0
 72F  CONST_20  C22  C21  C12  C11     0.00   0.0  0
 72F  CONST_21  C22  C23  C10  C11     0.00   0.0  0
 72F  CONST_22  C23  C10  C11  C12     0.00   0.0  0
 72F  CONST_23  C23  C22  C21  C12     0.00   0.0  0
 72F  CONST_24  C18  C16  C15  C14     0.00   0.0  0
 72F  CONST_25  C18  C19  C20  C14     0.00   0.0  0
 72F  CONST_26  C16  C18  C19  C20     0.00   0.0  0
 72F  CONST_27  C16  C15  C14  C20     0.00   0.0  0
 72F  CONST_28  C15  C16  C18  C19     0.00   0.0  0
 72F  CONST_29  C15  C14  C20  C19     0.00   0.0  0
 72F  CONST_30  C2   N    C25  C7    180.00   0.0  0
 72F  CONST_31  N3   C12  C11  C10   180.00   0.0  0
 72F  CONST_32  C2   N    C3   C6    180.00   0.0  0
 72F  CONST_33  C26  C25  C7   C6    180.00   0.0  0
 72F  CONST_34  C8   C7   C6   C5      0.00   0.0  0
 72F  CONST_35  C12  C11  C10  C9    180.00   0.0  0
 72F  CONST_36  C22  C23  C10  C9    180.00   0.0  0
 72F  CONST_37  C2   N    C3   N1      0.00   0.0  0
 72F  CONST_38  C26  C25  N    C3    180.00   0.0  0
 72F  CONST_39  C8   C7   C6   C3    180.00   0.0  0
 72F  CONST_40  C24  C23  C10  C11   180.00   0.0  0
 72F  CONST_41  C16  C15  C14  C13   180.00   0.0  0
 72F  CONST_42  C19  C20  C14  C13   180.00   0.0  0
 72F  CONST_43  C22  C21  C12  N3    180.00   0.0  0
 72F  CONST_44  N    C25  C7   C8    180.00   0.0  0
 72F  CONST_45  C21  C22  C23  C24   180.00   0.0  0
 72F  CONST_46  C17  C16  C15  C14   180.00   0.0  0
 72F  CONST_47  C17  C16  C18  C19   180.00   0.0  0
 72F  CONST_48  H2   C5   C6   C7      0.00   0.0  0
 72F  CONST_49  H22  C22  C23  C10   180.00   0.0  0
 72F  CONST_50  H1   C4   N2   C5    180.00   0.0  0
 72F  CONST_51  H23  C21  C12  C11   180.00   0.0  0
 72F  CONST_52  H7   C11  C10  C23   180.00   0.0  0
 72F  CONST_53  H25  C19  C20  C14   180.00   0.0  0
 72F  CONST_54  H26  C18  C19  C20   180.00   0.0  0
 72F  CONST_55  H27  C15  C14  C20   180.00   0.0  0
 72F  CONST_56  H24  C20  C19  C18   180.00   0.0  0
 72F  CONST_57  C14  C13  N3   C12   180.00   0.0  0
 72F  CONST_58  C13  N3   C12  C11     0.00   0.0  0
 72F  CONST_59  C21  C12  N3   C13   180.00   0.0  0
 72F  CONST_60  H8   N3   C12  C11   180.00   0.0  0
 72F  CONST_61  C12  N3   C13  O1      0.00   0.0  0
 72F  CONST_62  C29  N4   C28  C27   180.00   0.0  0
 72F  CONST_63  C29  N4   C28  O2      0.00   0.0  0
 72F  CONST_64  H10  N4   C28  C27     0.00   0.0  0
 72F  Var_01    C27  C26  C25  C7   -100.81  30.0  2
 72F  Var_02    C3   N    C2   C1     75.06  30.0  2
 72F  Var_03    C15  C14  C13  O1     27.66  30.0  2
 72F  Var_04    F    C17  C16  C18  -102.21  30.0  2
 72F  Var_05    H19  C24  C23  C10    60.62  30.0  2
 72F  Var_06    O    C1   C2   N     178.25  30.0  2
 72F  Var_07    H16  C    O    C1    179.41  30.0  3
 72F  Var_08    H11  C29  N4   C28   -57.63  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
 72F  chir_01  C27  C28  C26  C30  negativ

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
 72F  plan-1  C10  0.020
 72F  plan-1  C11  0.020
 72F  plan-1  C12  0.020
 72F  plan-1  N3   0.020
 72F  plan-1  C8   0.020
 72F  plan-1  C23  0.020
 72F  plan-1  C24  0.020
 72F  plan-1  C22  0.020
 72F  plan-1  C21  0.020
 72F  plan-1  H7   0.020
 72F  plan-1  H22  0.020
 72F  plan-1  H23  0.020
 72F  plan-1  C9   0.020
 72F  plan-2  C13  0.020
 72F  plan-2  C14  0.020
 72F  plan-2  C20  0.020
 72F  plan-2  C19  0.020
 72F  plan-2  C18  0.020
 72F  plan-2  C16  0.020
 72F  plan-2  C15  0.020
 72F  plan-2  C17  0.020
 72F  plan-2  H24  0.020
 72F  plan-2  H25  0.020
 72F  plan-2  H26  0.020
 72F  plan-2  H27  0.020
 72F  plan-3  C7   0.020
 72F  plan-3  C6   0.020
 72F  plan-3  C4   0.020
 72F  plan-3  C5   0.020
 72F  plan-3  N1   0.020
 72F  plan-3  N2   0.020
 72F  plan-3  C3   0.020
 72F  plan-3  C8   0.020
 72F  plan-3  C25  0.020
 72F  plan-3  N    0.020
 72F  plan-3  H1   0.020
 72F  plan-3  H2   0.020
 72F  plan-3  C2   0.020
 72F  plan-3  C26  0.020
 72F  plan-3  C9   0.020
 72F  plan-4  O1   0.020
 72F  plan-4  C13  0.020
 72F  plan-4  C12  0.020
 72F  plan-4  N3   0.020
 72F  plan-4  C14  0.020
 72F  plan-4  H8   0.020
 72F  plan-5  C27  0.020
 72F  plan-5  C28  0.020
 72F  plan-5  O2   0.020
 72F  plan-5  N4   0.020
 72F  plan-5  C29  0.020
 72F  plan-5  H10  0.020

