# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 00:33:09 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1
#
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
 YR7  YR7  "2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide"
  ligand  71  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YR7
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
 YR7  C02  C  CH1   0   0.092  -14.0582  -15.0358  10.1712
 YR7  C03  C  CH2   0  -0.477  -12.8766  -15.7333  10.8368
 YR7  C04  C  CH2   0  -0.466  -11.9280  -16.3279   9.8020
 YR7  C05  C  CH2   0  -0.471  -14.7941  -16.0091   9.2648
 YR7  C06  C  CH2   0  -0.452  -13.8535  -16.5977   8.2189
 YR7  C07  C  CH1   0  -0.032  -12.6632  -17.2941   8.8775
 YR7  C09  C  CR6   0   0.563  -11.8613  -18.9865   7.2695
 YR7  C10  C  CR6   0  -0.291  -10.8786  -19.4555   6.3401
 YR7  C11  C  C     0   0.570   -9.7049  -18.6505   5.9523
 YR7  N12  N  NH1   0  -0.657   -9.0586  -19.0300   4.8336
 YR7  C13  C  CH1   0  -0.072   -7.8558  -18.4003   4.3228
 YR7  C14  C  CH2   0  -0.471   -6.8464  -19.4564   3.8483
 YR7  C15  C  CH2   0  -0.314   -7.0253  -19.7537   2.3644
 YR7  C18  C  CH2   0  -0.498   -5.4632  -19.5768  -0.3227
 YR7  C19  C  CH2   0  -0.017   -4.1518  -19.5891  -1.0681
 YR7  C21  C  CH2   0  -0.287   -6.9997  -17.3224   2.2184
 YR7  C22  C  CH2   0  -0.469   -8.1809  -17.4396   3.1655
 YR7  C24  C  CR16  0  -0.053  -11.0991  -20.7441   5.8745
 YR7  C26  C  CR6   0   0.595  -13.0646  -20.9042   6.9544
 YR7  C28  C  CH2   0  -0.282  -15.3512  -21.1172   7.8611
 YR7  C29  C  CH2   0  -0.436  -16.2554  -20.3042   6.9385
 YR7  C30  C  CH2   0  -0.431  -17.5496  -19.8508   7.6072
 YR7  C31  C  CH3   0  -0.676  -17.3487  -18.8119   8.7032
 YR7  F20  F  F     0  -0.386   -3.1287  -20.0936  -0.2599
 YR7  N08  N  NH1   0  -0.686  -11.7275  -17.8218   7.9053
 YR7  N16  N  NT    0  -0.417   -6.7791  -18.5821   1.5191
 YR7  N25  N  N     0  -0.490  -12.1495  -21.4882   6.1583
 YR7  N27  N  NH1   0  -0.644  -14.1719  -21.6236   7.1984
 YR7  N32  N  N     0  -0.525  -12.9501  -19.7116   7.5254
 YR7  O01  O  OH1   0  -0.673  -14.9795  -14.5282  11.1145
 YR7  O23  O  O     0  -0.519   -9.3359  -17.6766   6.6156
 YR7  H1   H  HCH1  0   0.184  -13.6619  -14.2199   9.5452
 YR7  H2   H  HCH2  0   0.236  -12.3333  -15.0291  11.4742
 YR7  H3   H  HCH2  0   0.220  -13.2560  -16.5277  11.4884
 YR7  H4   H  HCH2  0   0.246  -11.1030  -16.8414  10.3009
 YR7  H5   H  HCH2  0   0.225  -11.4871  -15.5226   9.2032
 YR7  H6   H  HCH2  0   0.236  -15.6323  -15.5090   8.7734
 YR7  H7   H  HCH2  0   0.221  -15.2159  -16.8146   9.8762
 YR7  H8   H  HCH2  0   0.248  -14.3911  -17.3038   7.5826
 YR7  H9   H  HCH2  0   0.217  -13.4794  -15.8010   7.5673
 YR7  H10  H  HCH1  0   0.232  -13.0421  -18.1282   9.4767
 YR7  H11  H  HNH1  0   0.399   -9.4899  -19.7119   4.2300
 YR7  H12  H  HCH1  0   0.258   -7.4171  -17.8375   5.1458
 YR7  H13  H  HCH2  0   0.247   -6.9478  -20.3694   4.4388
 YR7  H14  H  HCH2  0   0.244   -5.8314  -19.0897   4.0222
 YR7  H15  H  HCH2  0   0.224   -8.0372  -20.1379   2.1878
 YR7  H16  H  HCH2  0   0.241   -6.3508  -20.5603   2.0727
 YR7  H17  H  HCH2  0   0.200   -4.6678  -18.8212   1.5508
 YR7  H18  H  HCH2  0   0.228   -5.3005  -17.6000   0.4613
 YR7  H19  H  HCH2  0   0.232   -6.2404  -19.2898  -1.0361
 YR7  H20  H  HCH2  0   0.237   -5.7018  -20.5945  -0.0022
 YR7  H21  H  HCH2  0   0.215   -4.2148  -20.2212  -1.9553
 YR7  H22  H  HCH2  0   0.201   -3.8625  -18.5826  -1.3797
 YR7  H23  H  HCH2  0   0.193   -6.1133  -16.9996   2.7907
 YR7  H24  H  HCH2  0   0.235   -7.1847  -16.5378   1.4798
 YR7  H25  H  HCH2  0   0.249   -8.4578  -16.4581   3.5532
 YR7  H26  H  HCH2  0   0.232   -9.0459  -17.8124   2.6088
 YR7  H27  H  HCR6  0   0.255  -10.3618  -21.2250   5.2383
 YR7  H28  H  HCH2  0   0.243  -15.9015  -21.9773   8.2474
 YR7  H29  H  HCH2  0   0.240  -15.0405  -20.5269   8.7228
 YR7  H30  H  HCH2  0   0.223  -15.7051  -19.4321   6.5718
 YR7  H31  H  HCH2  0   0.225  -16.4962  -20.9139   6.0630
 YR7  H32  H  HCH2  0   0.226  -18.2097  -19.4356   6.8418
 YR7  H33  H  HCH2  0   0.214  -18.0733  -20.7219   8.0134
 YR7  H34  H  HCH3  0   0.229  -18.3040  -18.4847   9.1152
 YR7  H35  H  HCH3  0   0.220  -16.7530  -19.1943   9.5334
 YR7  H36  H  HCH3  0   0.228  -16.8385  -17.9288   8.3140
 YR7  H37  H  HNH1  0   0.410  -10.8738  -17.3148   7.7085
 YR7  H39  H  HNH1  0   0.389  -14.2561  -22.4808   6.6765
 YR7  H40  H  HOH1  0   0.443  -14.5191  -13.8950  11.6747
 YR7  C17  C  CH2   0  -0.269   -5.4914  -18.6044   0.8512

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
 YR7  C19  C18  single    1.508  0.020  1.508
 YR7  C19  F20  single    1.398  0.020  1.398
 YR7  C18  C17  single    1.525  0.020  1.525
 YR7  C17  N16  single    1.451  0.020  1.451
 YR7  N16  C15  single    1.465  0.020  1.465
 YR7  N16  C21  single    1.458  0.020  1.458
 YR7  C15  C14  single    1.524  0.020  1.524
 YR7  C21  C22  single    1.519  0.020  1.519
 YR7  C22  C13  single    1.539  0.020  1.539
 YR7  C14  C13  single    1.536  0.020  1.536
 YR7  C13  N12  single    1.451  0.020  1.451
 YR7  N12  C11  single    1.347  0.020  1.347
 YR7  C24  N25  aromatic  1.318  0.020  1.318
 YR7  C24  C10  aromatic  1.388  0.020  1.388
 YR7  C11  C10  single    1.475  0.020  1.475
 YR7  C11  O23  double    1.235  0.020  1.235
 YR7  N25  C26  aromatic  1.346  0.020  1.346
 YR7  C10  C09  aromatic  1.432  0.020  1.432
 YR7  C26  N32  aromatic  1.327  0.020  1.327
 YR7  C26  N27  single    1.343  0.020  1.343
 YR7  C09  N32  aromatic  1.333  0.020  1.333
 YR7  C09  N08  single    1.334  0.020  1.334
 YR7  C06  C05  single    1.525  0.020  1.525
 YR7  C06  C07  single    1.528  0.020  1.528
 YR7  N27  C28  single    1.444  0.020  1.444
 YR7  N08  C07  single    1.449  0.020  1.449
 YR7  C29  C28  single    1.526  0.020  1.526
 YR7  C29  C30  single    1.526  0.020  1.526
 YR7  C05  C02  single    1.520  0.020  1.520
 YR7  C07  C04  single    1.526  0.020  1.526
 YR7  C30  C31  single    1.523  0.020  1.523
 YR7  C02  O01  single    1.413  0.020  1.413
 YR7  C02  C03  single    1.525  0.020  1.525
 YR7  C04  C03  single    1.525  0.020  1.525
 YR7  C02  H1   single    0.970  0.020  1.090
 YR7  C03  H2   single    0.970  0.020  1.090
 YR7  C03  H3   single    0.970  0.020  1.090
 YR7  C04  H4   single    0.970  0.020  1.090
 YR7  C04  H5   single    0.970  0.020  1.090
 YR7  C05  H6   single    0.970  0.020  1.090
 YR7  C05  H7   single    0.970  0.020  1.090
 YR7  C06  H8   single    0.970  0.020  1.090
 YR7  C06  H9   single    0.970  0.020  1.090
 YR7  C07  H10  single    0.970  0.020  1.090
 YR7  N12  H11  single    0.860  0.020  1.020
 YR7  C13  H12  single    0.970  0.020  1.090
 YR7  C14  H13  single    0.970  0.020  1.090
 YR7  C14  H14  single    0.970  0.020  1.090
 YR7  C15  H15  single    0.970  0.020  1.090
 YR7  C15  H16  single    0.970  0.020  1.090
 YR7  C17  H17  single    0.970  0.020  1.090
 YR7  C17  H18  single    0.970  0.020  1.090
 YR7  C18  H19  single    0.970  0.020  1.090
 YR7  C18  H20  single    0.970  0.020  1.090
 YR7  C19  H21  single    0.970  0.020  1.090
 YR7  C19  H22  single    0.970  0.020  1.090
 YR7  C21  H23  single    0.970  0.020  1.090
 YR7  C21  H24  single    0.970  0.020  1.090
 YR7  C22  H25  single    0.970  0.020  1.090
 YR7  C22  H26  single    0.970  0.020  1.090
 YR7  C24  H27  single    0.930  0.020  1.080
 YR7  C28  H28  single    0.970  0.020  1.090
 YR7  C28  H29  single    0.970  0.020  1.090
 YR7  C29  H30  single    0.970  0.020  1.090
 YR7  C29  H31  single    0.970  0.020  1.090
 YR7  C30  H32  single    0.970  0.020  1.090
 YR7  C30  H33  single    0.970  0.020  1.090
 YR7  C31  H34  single    0.970  0.020  1.090
 YR7  C31  H35  single    0.970  0.020  1.090
 YR7  C31  H36  single    0.970  0.020  1.090
 YR7  N08  H37  single    0.860  0.020  1.020
 YR7  N27  H39  single    0.860  0.020  1.020
 YR7  O01  H40  single    0.850  0.020  0.980

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
 YR7  H1   C02  O01  110.35  3.000
 YR7  H1   C02  C05  108.02  3.000
 YR7  O01  C02  C05  108.21  3.000
 YR7  H1   C02  C03  107.93  3.000
 YR7  O01  C02  C03  112.22  3.000
 YR7  C05  C02  C03  110.03  3.000
 YR7  H3   C03  H2   106.99  3.000
 YR7  H3   C03  C04  109.66  3.000
 YR7  H2   C03  C04  109.72  3.000
 YR7  H3   C03  C02  108.84  3.000
 YR7  H2   C03  C02  110.16  3.000
 YR7  C04  C03  C02  111.36  3.000
 YR7  H5   C04  H4   106.92  3.000
 YR7  H5   C04  C07  109.15  3.000
 YR7  H4   C04  C07  110.06  3.000
 YR7  H5   C04  C03  109.54  3.000
 YR7  H4   C04  C03  110.08  3.000
 YR7  C07  C04  C03  111.00  3.000
 YR7  H7   C05  H6   106.98  3.000
 YR7  H7   C05  C06  109.66  3.000
 YR7  H6   C05  C06  109.96  3.000
 YR7  H7   C05  C02  108.93  3.000
 YR7  H6   C05  C02  110.27  3.000
 YR7  C06  C05  C02  110.95  3.000
 YR7  H9   C06  H8   106.97  3.000
 YR7  H9   C06  C07  108.78  3.000
 YR7  H8   C06  C07  109.87  3.000
 YR7  H9   C06  C05  109.76  3.000
 YR7  H8   C06  C05  110.22  3.000
 YR7  C07  C06  C05  111.15  3.000
 YR7  H10  C07  N08  108.26  3.000
 YR7  H10  C07  C06  108.28  3.000
 YR7  N08  C07  C06  112.32  3.000
 YR7  H10  C07  C04  108.51  3.000
 YR7  N08  C07  C04  109.02  3.000
 YR7  C06  C07  C04  110.35  3.000
 YR7  N32  C09  N08  117.74  3.000
 YR7  N08  C09  C10  121.79  3.000
 YR7  N32  C09  C10  120.47  3.000
 YR7  C24  C10  C11  123.02  3.000
 YR7  C11  C10  C09  122.55  3.000
 YR7  C24  C10  C09  114.39  3.000
 YR7  O23  C11  N12  121.67  3.000
 YR7  O23  C11  C10  121.81  3.000
 YR7  N12  C11  C10  116.52  3.000
 YR7  H11  N12  C13  115.96  3.000
 YR7  H11  N12  C11  118.88  3.000
 YR7  C13  N12  C11  124.63  3.000
 YR7  H12  C13  C22  109.31  3.000
 YR7  H12  C13  C14  108.90  3.000
 YR7  C22  C13  C14  109.62  3.000
 YR7  H12  C13  N12  106.99  3.000
 YR7  C14  C13  N12  110.81  3.000
 YR7  C22  C13  N12  111.14  3.000
 YR7  H14  C14  H13  106.31  3.000
 YR7  H14  C14  C15  109.23  3.000
 YR7  H13  C14  C15  110.64  3.000
 YR7  H14  C14  C13  109.30  3.000
 YR7  H13  C14  C13  110.28  3.000
 YR7  C15  C14  C13  110.96  3.000
 YR7  H16  C15  H15  105.56  3.000
 YR7  H16  C15  N16  109.44  3.000
 YR7  H15  C15  N16  110.01  3.000
 YR7  H16  C15  C14  109.38  3.000
 YR7  H15  C15  C14  109.48  3.000
 YR7  N16  C15  C14  112.70  3.000
 YR7  H20  C18  H19  106.28  3.000
 YR7  H20  C18  C19  109.08  3.000
 YR7  H19  C18  C19  107.32  3.000
 YR7  H20  C18  C17  111.35  3.000
 YR7  H19  C18  C17  108.78  3.000
 YR7  C19  C18  C17  113.69  3.000
 YR7  H22  C19  H21  108.48  3.000
 YR7  H22  C19  F20  107.67  3.000
 YR7  H21  C19  F20  107.65  3.000
 YR7  H22  C19  C18  111.32  3.000
 YR7  H21  C19  C18  110.87  3.000
 YR7  F20  C19  C18  110.70  3.000
 YR7  H24  C21  H23  106.05  3.000
 YR7  H24  C21  N16  108.77  3.000
 YR7  H23  C21  N16  112.34  3.000
 YR7  H24  C21  C22  110.18  3.000
 YR7  H23  C21  C22  108.90  3.000
 YR7  N16  C21  C22  110.50  3.000
 YR7  H26  C22  H25  106.66  3.000
 YR7  H26  C22  C21  108.90  3.000
 YR7  H25  C22  C21  110.47  3.000
 YR7  H26  C22  C13  109.69  3.000
 YR7  H25  C22  C13  110.37  3.000
 YR7  C21  C22  C13  110.66  3.000
 YR7  H27  C24  N25  114.66  3.000
 YR7  H27  C24  C10  119.98  3.000
 YR7  N25  C24  C10  125.35  3.000
 YR7  N32  C26  N27  118.32  3.000
 YR7  N27  C26  N25  115.82  3.000
 YR7  N32  C26  N25  125.85  3.000
 YR7  H29  C28  H28  106.90  3.000
 YR7  H29  C28  N27  108.66  3.000
 YR7  H28  C28  N27  107.32  3.000
 YR7  H29  C28  C29  111.00  3.000
 YR7  H28  C28  C29  109.57  3.000
 YR7  N27  C28  C29  113.14  3.000
 YR7  H31  C29  H30  106.66  3.000
 YR7  H31  C29  C30  109.25  3.000
 YR7  H30  C29  C30  109.67  3.000
 YR7  H31  C29  C28  108.50  3.000
 YR7  H30  C29  C28  109.22  3.000
 YR7  C30  C29  C28  113.32  3.000
 YR7  H33  C30  H32  105.86  3.000
 YR7  H33  C30  C31  109.80  3.000
 YR7  H32  C30  C31  108.94  3.000
 YR7  H33  C30  C29  109.40  3.000
 YR7  H32  C30  C29  108.56  3.000
 YR7  C31  C30  C29  113.96  3.000
 YR7  H36  C31  H35  107.44  3.000
 YR7  H36  C31  H34  107.54  3.000
 YR7  H35  C31  H34  107.22  3.000
 YR7  H36  C31  C30  110.90  3.000
 YR7  H35  C31  C30  112.36  3.000
 YR7  H34  C31  C30  111.16  3.000
 YR7  H37  N08  C09  115.43  3.000
 YR7  H37  N08  C07  119.52  3.000
 YR7  C09  N08  C07  124.97  3.000
 YR7  C21  N16  C17  111.62  3.000
 YR7  C21  N16  C15  112.88  3.000
 YR7  C17  N16  C15  113.73  3.000
 YR7  C26  N25  C24  115.10  3.000
 YR7  H39  N27  C28  117.90  3.000
 YR7  H39  N27  C26  115.52  3.000
 YR7  C28  N27  C26  124.67  3.000
 YR7  C26  N32  C09  118.47  3.000
 YR7  H40  O01  C02  108.24  3.000
 YR7  H18  C17  H17  106.04  3.000
 YR7  H18  C17  N16  107.75  3.000
 YR7  H17  C17  N16  111.96  3.000
 YR7  H18  C17  C18  107.93  3.000
 YR7  H17  C17  C18  110.46  3.000
 YR7  N16  C17  C18  112.38  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
 YR7  CONST_01  N25  C24  C10  C09     0.00   0.0  0
 YR7  CONST_02  N25  C26  N32  C09     0.00   0.0  0
 YR7  CONST_03  C26  N25  C24  C10     0.00   0.0  0
 YR7  CONST_04  C26  N32  C09  C10     0.00   0.0  0
 YR7  CONST_05  N32  C26  N25  C24     0.00   0.0  0
 YR7  CONST_06  N32  C09  C10  C24     0.00   0.0  0
 YR7  CONST_07  N27  C26  N32  C09   180.00   0.0  0
 YR7  CONST_08  N25  C24  C10  C11   180.00   0.0  0
 YR7  CONST_09  N32  C09  C10  C11   180.00   0.0  0
 YR7  CONST_10  N27  C26  N25  C24   180.00   0.0  0
 YR7  CONST_11  N08  C09  C10  C24   180.00   0.0  0
 YR7  CONST_12  N08  C09  N32  C26   180.00   0.0  0
 YR7  CONST_13  C10  C09  N08  C07   180.00   0.0  0
 YR7  CONST_14  N32  C09  N08  C07     0.00   0.0  0
 YR7  CONST_15  H27  C24  C10  C09   180.00   0.0  0
 YR7  CONST_16  H27  C24  N25  C26   180.00   0.0  0
 YR7  CONST_17  C13  N12  C11  C10   180.00   0.0  0
 YR7  CONST_18  N25  C26  N27  C28   180.00   0.0  0
 YR7  CONST_19  N32  C26  N27  C28     0.00   0.0  0
 YR7  CONST_20  H37  N08  C09  C10     0.00   0.0  0
 YR7  CONST_21  H39  N27  C26  N25     0.00   0.0  0
 YR7  CONST_22  H39  N27  C26  N32   180.00   0.0  0
 YR7  CONST_23  H37  N08  C09  N32   180.00   0.0  0
 YR7  CONST_24  O23  C11  N12  C13     0.00   0.0  0
 YR7  CONST_25  H11  N12  C11  C10     0.00   0.0  0
 YR7  CONST_26  H11  N12  C11  O23   180.00   0.0  0
 YR7  Var_01    C07  C06  C05  C02    57.25  30.0  1
 YR7  Var_02    C07  C04  C03  C02   -56.59  30.0  1
 YR7  Var_03    N16  C21  C22  C13    67.57  30.0  1
 YR7  Var_04    N16  C15  C14  C13    62.40  30.0  1
 YR7  Var_05    C21  N16  C15  C14   -25.36  30.0  1
 YR7  Var_06    C22  C21  N16  C15   -37.10  30.0  1
 YR7  Var_07    C17  N16  C15  C14   103.12  30.0  1
 YR7  Var_08    C22  C21  N16  C17  -166.68  30.0  1
 YR7  Var_09    H8   C06  C05  C02   179.31  30.0  1
 YR7  Var_10    H9   C06  C05  C02   -63.13  30.0  1
 YR7  Var_11    H4   C04  C03  C02  -178.70  30.0  1
 YR7  Var_12    H5   C04  C03  C02    64.01  30.0  1
 YR7  Var_13    H6   C05  C06  C07   179.51  30.0  1
 YR7  Var_14    H7   C05  C06  C07   -63.13  30.0  1
 YR7  Var_15    H2   C03  C04  C07  -178.82  30.0  1
 YR7  Var_16    H3   C03  C04  C07    63.93  30.0  1
 YR7  Var_17    H23  C21  C22  C13   -56.28  30.0  1
 YR7  Var_18    H24  C21  C22  C13  -172.20  30.0  1
 YR7  Var_19    H15  C15  C14  C13   -60.39  30.0  1
 YR7  Var_20    H16  C15  C14  C13  -175.61  30.0  1
 YR7  Var_21    H23  C21  N16  C15    84.74  30.0  1
 YR7  Var_22    H24  C21  N16  C15  -158.17  30.0  1
 YR7  Var_23    H15  C15  N16  C21    97.13  30.0  1
 YR7  Var_24    H16  C15  N16  C21  -147.32  30.0  1
 YR7  Var_25    H13  C14  C15  N16  -174.84  30.0  1
 YR7  Var_26    H14  C14  C15  N16   -58.15  30.0  1
 YR7  Var_27    H25  C22  C21  N16  -169.89  30.0  1
 YR7  Var_28    H26  C22  C21  N16   -53.07  30.0  1
 YR7  Var_29    N12  C11  C10  C09  -162.91  30.0  2
 YR7  Var_30    O23  C11  C10  C09    16.85  30.0  2
 YR7  Var_31    C24  C10  C11  N12    19.45  30.0  2
 YR7  Var_32    C18  C17  N16  C15    75.23  30.0  2
 YR7  Var_33    C21  N16  C17  C18  -155.65  30.0  3
 YR7  Var_34    O23  C11  C10  C24  -160.79  30.0  2
 YR7  Var_35    H17  C17  N16  C15   -49.77  30.0  2
 YR7  Var_36    H18  C17  N16  C15  -166.00  30.0  2
 YR7  Var_37    H15  C15  N16  C17  -134.38  30.0  1
 YR7  Var_38    H16  C15  N16  C17   -18.83  30.0  1
 YR7  Var_39    H23  C21  N16  C17   -44.83  30.0  1
 YR7  Var_40    H24  C21  N16  C17    72.25  30.0  1
 YR7  Var_41    H17  C17  N16  C21    79.35  30.0  2
 YR7  Var_42    H18  C17  N16  C21   -36.88  30.0  2
 YR7  Var_43    N16  C17  C18  C19   178.03  30.0  3
 YR7  Var_44    C29  C28  N27  C26    80.09  30.0  3
 YR7  Var_45    H28  C28  N27  C26  -158.93  30.0  3
 YR7  Var_46    H29  C28  N27  C26   -43.67  30.0  3
 YR7  Var_47    H19  C18  C17  N16    58.52  30.0  2
 YR7  Var_48    H20  C18  C17  N16   -58.27  30.0  2
 YR7  Var_49    F20  C19  C18  C17    66.37  30.0  3
 YR7  Var_50    C31  C30  C29  C28    68.28  30.0  3
 YR7  Var_51    N27  C28  C29  C30   175.92  30.0  3
 YR7  Var_52    H21  C19  C18  C17  -174.23  30.0  3
 YR7  Var_53    H22  C19  C18  C17   -53.36  30.0  3
 YR7  Var_54    H17  C17  C18  C19   -56.15  30.0  3
 YR7  Var_55    H18  C17  C18  C19    59.37  30.0  3
 YR7  Var_56    H32  C30  C29  C28  -170.13  30.0  3
 YR7  Var_57    H33  C30  C29  C28   -55.05  30.0  3
 YR7  Var_58    H39  N27  C28  C29   -83.41  30.0  2
 YR7  Var_59    H34  C31  C30  C29   177.20  30.0  3
 YR7  Var_60    H35  C31  C30  C29   -62.65  30.0  3
 YR7  Var_61    H36  C31  C30  C29    57.61  30.0  3
 YR7  Var_62    H28  C28  C29  C30    56.22  30.0  3
 YR7  Var_63    H29  C28  C29  C30   -61.62  30.0  3
 YR7  Var_64    H30  C29  C30  C31   -54.04  30.0  2
 YR7  Var_65    H31  C29  C30  C31  -170.61  30.0  2
 YR7  Var_66    H19  C18  C19  F20  -173.30  30.0  3
 YR7  Var_67    H20  C18  C19  F20   -58.55  30.0  3
 YR7  Var_68    H30  C29  C28  N27   -61.51  30.0  2
 YR7  Var_69    H31  C29  C28  N27    54.39  30.0  2

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
 YR7  chir_01  C02  C05  O01  C03  negativ
 YR7  chir_02  C07  N08  C04  C06  negativ
 YR7  chir_03  C13  N12  C14  C22  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
 YR7  plan-1  C09  0.020
 YR7  plan-1  C10  0.020
 YR7  plan-1  C11  0.020
 YR7  plan-1  C24  0.020
 YR7  plan-1  C26  0.020
 YR7  plan-1  N08  0.020
 YR7  plan-1  N25  0.020
 YR7  plan-1  N27  0.020
 YR7  plan-1  N32  0.020
 YR7  plan-1  H27  0.020
 YR7  plan-2  C07  0.020
 YR7  plan-2  C09  0.020
 YR7  plan-2  N08  0.020
 YR7  plan-2  H37  0.020
 YR7  plan-3  C26  0.020
 YR7  plan-3  C28  0.020
 YR7  plan-3  N27  0.020
 YR7  plan-3  H39  0.020
 YR7  plan-4  C10  0.020
 YR7  plan-4  C11  0.020
 YR7  plan-4  N12  0.020
 YR7  plan-4  C13  0.020
 YR7  plan-4  O23  0.020
 YR7  plan-4  H11  0.020

