# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:31:47 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5
#
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
 0OF  0OF  (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione  ligand  60  38  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0OF
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
 0OF  C1   C  CH1   0  -0.565  -1.4747  -1.6743  -1.7936
 0OF  C2   C  C     0   0.519  -2.6708  -2.0624  -0.9265
 0OF  N3   N  NT    0  -0.542  -2.6631  -1.6134   0.3558
 0OF  C4   C  CR6   0   0.314  -1.6181  -0.8378   0.8906
 0OF  C5   C  CR6   0   0.321  -1.1121   0.2795   0.2302
 0OF  N6   N  NT    0  -0.639  -1.5776   0.6662  -1.0448
 0OF  C7   C  C     0   0.506  -1.6890  -0.1989  -2.1017
 0OF  O8   O  O     0  -0.449  -3.5954  -2.6969  -1.3948
 0OF  O9   O  O     0  -0.421  -2.0292   0.1735  -3.2027
 0OF  C10  C  CR16  0  -0.308  -0.0885   1.0260   0.8122
 0OF  C11  C  CR6   0  -0.194   0.4382   0.6619   2.0327
 0OF  C12  C  CR16  0  -0.273  -0.0526  -0.4629   2.6927
 0OF  C13  C  CR16  0  -0.269  -1.0634  -1.1996   2.1194
 0OF  C14  C  CR6   0   0.273  -1.8243   2.0564  -1.2617
 0OF  C15  C  CR16  0  -0.262  -2.8760   2.6581  -0.5853
 0OF  C16  C  CR16  0  -0.257  -3.1151   4.0144  -0.7535
 0OF  C17  C  CR16  0  -0.247  -2.3102   4.7627  -1.6022
 0OF  C18  C  CR16  0  -0.260  -1.2607   4.1534  -2.2778
 0OF  C19  C  CR16  0  -0.261  -1.0114   2.7995  -2.1071
 0OF  C20  C  CT    0   1.062   1.5318   1.4616   2.6679
 0OF  F21  F  F     0  -0.314   1.0765   2.1723   3.7105
 0OF  F22  F  F     0  -0.310   2.5075   0.6753   3.1406
 0OF  F23  F  F     0  -0.299   2.0962   2.3262   1.8219
 0OF  C24  C  CH2   0  -0.332  -3.8381  -1.8660   1.1963
 0OF  C25  C  CH3   0  -0.665  -4.8445  -0.7327   1.1103
 0OF  C26  C  CR6   0   0.166  -0.1254  -2.0750  -1.2368
 0OF  C27  C  CR16  0  -0.434  -0.0024  -3.3092  -0.6095
 0OF  C28  C  CR6   0   0.407   1.2172  -3.6965  -0.0654
 0OF  C29  C  CR16  0  -0.416   2.3168  -2.8480  -0.1469
 0OF  C30  C  CR6   0   0.137   2.2025  -1.6257  -0.7959
 0OF  C31  C  CR16  0  -0.383   0.9841  -1.2539  -1.3612
 0OF  O32  O  OH1   0  -0.631   1.3894  -4.8770   0.5562
 0OF  C33  C  CR6   0  -0.015   3.3476  -0.6999  -0.8486
 0OF  C34  C  CR16  0  -0.101   3.6318   0.0346  -1.9998
 0OF  N35  N  N     0  -0.399   4.6340   0.8958  -2.1005
 0OF  C36  C  CR16  0  -0.071   5.4152   1.0700  -1.0406
 0OF  C37  C  CR16  0  -0.313   5.2295   0.3917   0.1546
 0OF  C38  C  CR16  0  -0.186   4.1786  -0.5041   0.2513
 0OF  H1   H  HCH1  0   0.342  -1.6207  -2.1925  -2.7426
 0OF  H2   H  HCR6  0   0.288   0.2938   1.8844   0.2768
 0OF  H3   H  HCR6  0   0.282   0.3560  -0.7785   3.6431
 0OF  H4   H  HCR6  0   0.289  -1.4198  -2.0861   2.6256
 0OF  H5   H  HCR6  0   0.270  -3.5044   2.0676   0.0700
 0OF  H6   H  HCR6  0   0.266  -3.9347   4.4837  -0.2260
 0OF  H7   H  HCR6  0   0.265  -2.4991   5.8195  -1.7360
 0OF  H8   H  HCR6  0   0.267  -0.6290   4.7339  -2.9367
 0OF  H9   H  HCR6  0   0.267  -0.1848   2.3302  -2.6248
 0OF  H10  H  HCH2  0   0.265  -4.2832  -2.8080   0.8869
 0OF  H11  H  HCH2  0   0.265  -3.5063  -1.9986   2.2235
 0OF  H12  H  HCH3  0   0.246  -5.7006  -0.9510   1.7484
 0OF  H13  H  HCH3  0   0.234  -4.4106   0.2094   1.4485
 0OF  H14  H  HCH3  0   0.237  -5.2093  -0.6002   0.0919
 0OF  H15  H  HCR6  0   0.274  -0.8579  -3.9718  -0.5296
 0OF  H16  H  HCR6  0   0.265   3.2609  -3.1572   0.2850
 0OF  H17  H  HCR6  0   0.244   0.9057  -0.2866  -1.8424
 0OF  H18  H  HOH1  0   0.477   0.5654  -5.3766   0.5760
 0OF  H19  H  HCR6  0   0.262   3.0235  -0.0997  -2.8889
 0OF  H20  H  HCR6  0   0.266   6.2266   1.7812  -1.1458
 0OF  H21  H  HCR6  0   0.273   5.8890   0.5711   0.9923
 0OF  H22  H  HCR6  0   0.268   3.9965  -1.0366   1.1763

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
 0OF  O32  C28  single    1.345  0.020  1.345
 0OF  C28  C29  aromatic  1.391  0.020  1.391
 0OF  C28  C27  aromatic  1.390  0.020  1.390
 0OF  C29  C30  aromatic  1.389  0.020  1.389
 0OF  C34  N35  aromatic  1.325  0.020  1.325
 0OF  C34  C33  aromatic  1.395  0.020  1.395
 0OF  N35  C36  aromatic  1.328  0.020  1.328
 0OF  C27  C26  aromatic  1.390  0.020  1.390
 0OF  C30  C33  single    1.473  0.020  1.473
 0OF  C30  C31  aromatic  1.394  0.020  1.394
 0OF  C33  C38  aromatic  1.392  0.020  1.392
 0OF  C36  C37  aromatic  1.387  0.020  1.387
 0OF  C26  C31  aromatic  1.386  0.020  1.386
 0OF  C26  C1   single    1.514  0.020  1.514
 0OF  C38  C37  aromatic  1.384  0.020  1.384
 0OF  C1   C2   single    1.527  0.020  1.527
 0OF  C1   C7   single    1.522  0.020  1.522
 0OF  O8   C2   double    1.215  0.020  1.215
 0OF  C2   N3   single    1.359  0.020  1.359
 0OF  F23  C20  single    1.335  0.020  1.335
 0OF  C7   O9   double    1.211  0.020  1.211
 0OF  C7   N6   single    1.370  0.020  1.370
 0OF  N3   C4   single    1.407  0.020  1.407
 0OF  N3   C24  single    1.467  0.020  1.467
 0OF  C13  C4   aromatic  1.396  0.020  1.396
 0OF  C13  C12  aromatic  1.376  0.020  1.376
 0OF  C4   C5   aromatic  1.393  0.020  1.393
 0OF  C12  C11  aromatic  1.393  0.020  1.393
 0OF  C24  C25  single    1.518  0.020  1.518
 0OF  C5   N6   single    1.411  0.020  1.411
 0OF  C5   C10  aromatic  1.394  0.020  1.394
 0OF  C11  C10  aromatic  1.378  0.020  1.378
 0OF  C11  C20  single    1.496  0.020  1.496
 0OF  N6   C14  single    1.429  0.020  1.429
 0OF  C20  F21  single    1.341  0.020  1.341
 0OF  C20  F22  single    1.339  0.020  1.339
 0OF  C19  C14  aromatic  1.388  0.020  1.388
 0OF  C19  C18  aromatic  1.387  0.020  1.387
 0OF  C14  C15  aromatic  1.388  0.020  1.388
 0OF  C18  C17  aromatic  1.389  0.020  1.389
 0OF  C15  C16  aromatic  1.387  0.020  1.387
 0OF  C17  C16  aromatic  1.389  0.020  1.389
 0OF  C1   H1   single    0.970  0.020  1.090
 0OF  C10  H2   single    0.930  0.020  1.080
 0OF  C12  H3   single    0.930  0.020  1.080
 0OF  C13  H4   single    0.930  0.020  1.080
 0OF  C15  H5   single    0.930  0.020  1.080
 0OF  C16  H6   single    0.930  0.020  1.080
 0OF  C17  H7   single    0.930  0.020  1.080
 0OF  C18  H8   single    0.930  0.020  1.080
 0OF  C19  H9   single    0.930  0.020  1.080
 0OF  C24  H10  single    0.970  0.020  1.090
 0OF  C24  H11  single    0.970  0.020  1.090
 0OF  C25  H12  single    0.970  0.020  1.090
 0OF  C25  H13  single    0.970  0.020  1.090
 0OF  C25  H14  single    0.970  0.020  1.090
 0OF  C27  H15  single    0.930  0.020  1.080
 0OF  C29  H16  single    0.930  0.020  1.080
 0OF  C31  H17  single    0.930  0.020  1.080
 0OF  O32  H18  single    0.850  0.020  0.980
 0OF  C34  H19  single    0.930  0.020  1.080
 0OF  C36  H20  single    0.930  0.020  1.080
 0OF  C37  H21  single    0.930  0.020  1.080
 0OF  C38  H22  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
 0OF  H1   C1   C26  108.27  3.000
 0OF  H1   C1   C7   105.39  3.000
 0OF  C26  C1   C7   117.16  3.000
 0OF  H1   C1   C2   105.57  3.000
 0OF  C7   C1   C2   104.53  3.000
 0OF  C26  C1   C2   114.96  3.000
 0OF  O8   C2   N3   122.72  3.000
 0OF  N3   C2   C1   116.58  3.000
 0OF  O8   C2   C1   120.64  3.000
 0OF  C24  N3   C4   118.18  3.000
 0OF  C24  N3   C2   118.65  3.000
 0OF  C4   N3   C2   123.03  3.000
 0OF  C13  C4   C5   118.74  3.000
 0OF  C5   C4   N3   122.12  3.000
 0OF  C13  C4   N3   119.13  3.000
 0OF  C10  C5   N6   118.20  3.000
 0OF  C10  C5   C4   119.89  3.000
 0OF  N6   C5   C4   121.89  3.000
 0OF  C14  N6   C7   118.90  3.000
 0OF  C14  N6   C5   117.43  3.000
 0OF  C7   N6   C5   123.41  3.000
 0OF  O9   C7   N6   122.00  3.000
 0OF  N6   C7   C1   116.37  3.000
 0OF  O9   C7   C1   121.44  3.000
 0OF  H2   C10  C11  120.86  3.000
 0OF  H2   C10  C5   118.55  3.000
 0OF  C11  C10  C5   120.58  3.000
 0OF  C20  C11  C12  119.19  3.000
 0OF  C20  C11  C10  120.94  3.000
 0OF  C12  C11  C10  119.88  3.000
 0OF  H3   C12  C13  119.17  3.000
 0OF  H3   C12  C11  121.25  3.000
 0OF  C13  C12  C11  119.57  3.000
 0OF  H4   C13  C12  119.08  3.000
 0OF  H4   C13  C4   119.58  3.000
 0OF  C12  C13  C4   121.33  3.000
 0OF  C19  C14  C15  120.56  3.000
 0OF  C15  C14  N6   118.61  3.000
 0OF  C19  C14  N6   120.81  3.000
 0OF  H5   C15  C16  120.42  3.000
 0OF  H5   C15  C14  119.88  3.000
 0OF  C16  C15  C14  119.69  3.000
 0OF  H6   C16  C17  120.23  3.000
 0OF  H6   C16  C15  119.70  3.000
 0OF  C17  C16  C15  120.07  3.000
 0OF  H7   C17  C18  120.02  3.000
 0OF  H7   C17  C16  120.05  3.000
 0OF  C18  C17  C16  119.93  3.000
 0OF  H8   C18  C19  119.59  3.000
 0OF  H8   C18  C17  120.14  3.000
 0OF  C19  C18  C17  120.27  3.000
 0OF  H9   C19  C18  120.10  3.000
 0OF  H9   C19  C14  120.42  3.000
 0OF  C18  C19  C14  119.48  3.000
 0OF  F23  C20  F22  107.21  3.000
 0OF  F22  C20  F21  106.50  3.000
 0OF  F23  C20  F21  107.03  3.000
 0OF  F22  C20  C11  111.63  3.000
 0OF  F21  C20  C11  111.41  3.000
 0OF  F23  C20  C11  112.71  3.000
 0OF  H11  C24  H10  106.75  3.000
 0OF  H11  C24  C25  110.29  3.000
 0OF  H10  C24  C25  111.07  3.000
 0OF  H11  C24  N3   108.53  3.000
 0OF  H10  C24  N3   108.32  3.000
 0OF  C25  C24  N3   111.72  3.000
 0OF  H14  C25  H13  108.54  3.000
 0OF  H14  C25  H12  107.97  3.000
 0OF  H13  C25  H12  107.69  3.000
 0OF  H14  C25  C24  111.45  3.000
 0OF  H13  C25  C24  111.31  3.000
 0OF  H12  C25  C24  109.76  3.000
 0OF  C31  C26  C27  119.72  3.000
 0OF  C31  C26  C1   121.59  3.000
 0OF  C27  C26  C1   118.68  3.000
 0OF  H15  C27  C28  119.52  3.000
 0OF  H15  C27  C26  120.38  3.000
 0OF  C28  C27  C26  120.10  3.000
 0OF  O32  C28  C29  117.46  3.000
 0OF  C29  C28  C27  120.03  3.000
 0OF  O32  C28  C27  122.51  3.000
 0OF  H16  C29  C30  120.62  3.000
 0OF  H16  C29  C28  119.43  3.000
 0OF  C30  C29  C28  119.95  3.000
 0OF  C33  C30  C31  119.82  3.000
 0OF  C31  C30  C29  119.76  3.000
 0OF  C33  C30  C29  120.39  3.000
 0OF  H17  C31  C30  118.80  3.000
 0OF  H17  C31  C26  120.73  3.000
 0OF  C30  C31  C26  120.36  3.000
 0OF  H18  O32  C28  110.79  3.000
 0OF  C38  C33  C34  117.15  3.000
 0OF  C38  C33  C30  121.59  3.000
 0OF  C34  C33  C30  121.25  3.000
 0OF  H19  C34  N35  116.23  3.000
 0OF  H19  C34  C33  119.77  3.000
 0OF  N35  C34  C33  123.99  3.000
 0OF  C36  N35  C34  118.00  3.000
 0OF  H20  C36  C37  120.32  3.000
 0OF  H20  C36  N35  116.67  3.000
 0OF  C37  C36  N35  123.01  3.000
 0OF  H21  C37  C38  121.09  3.000
 0OF  H21  C37  C36  120.32  3.000
 0OF  C38  C37  C36  118.58  3.000
 0OF  H22  C38  C37  120.37  3.000
 0OF  H22  C38  C33  120.36  3.000
 0OF  C37  C38  C33  119.27  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
 0OF  CONST_01  C11  C12  C13  C4      0.00   0.0  0
 0OF  CONST_02  C12  C11  C10  C5      0.00   0.0  0
 0OF  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 0OF  CONST_04  C17  C18  C19  C14     0.00   0.0  0
 0OF  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 0OF  CONST_06  C18  C19  C14  C15     0.00   0.0  0
 0OF  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 0OF  CONST_08  C19  C14  C15  C16     0.00   0.0  0
 0OF  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 0OF  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 0OF  CONST_11  C29  C30  C31  C26     0.00   0.0  0
 0OF  CONST_12  C33  C30  C31  C26   180.00   0.0  0
 0OF  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 0OF  CONST_14  C30  C31  C26  C27     0.00   0.0  0
 0OF  CONST_15  C33  C30  C29  C28   180.00   0.0  0
 0OF  CONST_16  C31  C30  C29  C28     0.00   0.0  0
 0OF  CONST_17  C31  C26  C27  C28     0.00   0.0  0
 0OF  CONST_20  N35  C34  C33  C30   180.00   0.0  0
 0OF  CONST_21  C37  C38  C33  C30   180.00   0.0  0
 0OF  CONST_24  C36  N35  C34  C33     0.00   0.0  0
 0OF  CONST_25  C36  C37  C38  C33     0.00   0.0  0
 0OF  CONST_26  C37  C36  N35  C34     0.00   0.0  0
 0OF  CONST_27  C37  C38  C33  C34     0.00   0.0  0
 0OF  CONST_28  C38  C33  C34  N35     0.00   0.0  0
 0OF  CONST_29  C38  C37  C36  N35     0.00   0.0  0
 0OF  CONST_30  C28  C27  C26  C1    180.00   0.0  0
 0OF  CONST_31  C30  C31  C26  C1    180.00   0.0  0
 0OF  CONST_32  C18  C19  C14  N6    180.00   0.0  0
 0OF  CONST_33  C16  C15  C14  N6    180.00   0.0  0
 0OF  CONST_34  C20  C11  C10  C5    180.00   0.0  0
 0OF  CONST_35  C20  C11  C12  C13   180.00   0.0  0
 0OF  CONST_36  O32  C28  C27  C26   180.00   0.0  0
 0OF  CONST_37  O32  C28  C29  C30   180.00   0.0  0
 0OF  CONST_38  H15  C27  C26  C1      0.00   0.0  0
 0OF  CONST_39  H17  C31  C26  C1      0.00   0.0  0
 0OF  CONST_40  H3   C12  C13  C4    180.00   0.0  0
 0OF  CONST_41  H9   C19  C14  N6      0.00   0.0  0
 0OF  CONST_42  H5   C15  C14  N6      0.00   0.0  0
 0OF  CONST_43  H4   C13  C12  C11   180.00   0.0  0
 0OF  CONST_44  H2   C10  C11  C12   180.00   0.0  0
 0OF  CONST_45  H8   C18  C19  C14   180.00   0.0  0
 0OF  CONST_46  H6   C16  C15  C14   180.00   0.0  0
 0OF  CONST_47  H7   C17  C16  C15   180.00   0.0  0
 0OF  CONST_48  H16  C29  C28  C27   180.00   0.0  0
 0OF  CONST_49  H19  C34  C33  C30     0.00   0.0  0
 0OF  CONST_50  H22  C38  C33  C30     0.00   0.0  0
 0OF  CONST_51  H21  C37  C38  C33   180.00   0.0  0
 0OF  CONST_52  H20  C36  N35  C34   180.00   0.0  0
 0OF  Var_01    F23  C20  C11  C10   -13.54  30.0  2
 0OF  Var_02    H12  C25  C24  N3   -179.77  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
 0OF  chir_01  C1  C26  C2  C7  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
 0OF  plan-1  N6   0.020
 0OF  plan-1  C14  0.020
 0OF  plan-1  C15  0.020
 0OF  plan-1  C16  0.020
 0OF  plan-1  C17  0.020
 0OF  plan-1  C18  0.020
 0OF  plan-1  C19  0.020
 0OF  plan-1  H5   0.020
 0OF  plan-1  H6   0.020
 0OF  plan-1  H7   0.020
 0OF  plan-1  H8   0.020
 0OF  plan-1  H9   0.020
 0OF  plan-2  C1   0.020
 0OF  plan-2  C26  0.020
 0OF  plan-2  C27  0.020
 0OF  plan-2  C28  0.020
 0OF  plan-2  C29  0.020
 0OF  plan-2  C30  0.020
 0OF  plan-2  C31  0.020
 0OF  plan-2  O32  0.020
 0OF  plan-2  C33  0.020
 0OF  plan-2  H15  0.020
 0OF  plan-2  H16  0.020
 0OF  plan-2  H17  0.020
 0OF  plan-3  N3   0.020
 0OF  plan-3  C4   0.020
 0OF  plan-3  C5   0.020
 0OF  plan-3  N6   0.020
 0OF  plan-3  C10  0.020
 0OF  plan-3  C11  0.020
 0OF  plan-3  C12  0.020
 0OF  plan-3  C13  0.020
 0OF  plan-3  C20  0.020
 0OF  plan-3  H2   0.020
 0OF  plan-3  H3   0.020
 0OF  plan-3  H4   0.020
 0OF  plan-4  C30  0.020
 0OF  plan-4  C33  0.020
 0OF  plan-4  C34  0.020
 0OF  plan-4  N35  0.020
 0OF  plan-4  C36  0.020
 0OF  plan-4  C37  0.020
 0OF  plan-4  C38  0.020
 0OF  plan-4  H19  0.020
 0OF  plan-4  H20  0.020
 0OF  plan-4  H21  0.020
 0OF  plan-4  H22  0.020
 0OF  plan-5  C1   0.020
 0OF  plan-5  C2   0.020
 0OF  plan-5  N3   0.020
 0OF  plan-5  C4   0.020
 0OF  plan-5  O8   0.020
 0OF  plan-5  C24  0.020
 0OF  plan-6  C1   0.020
 0OF  plan-6  C5   0.020
 0OF  plan-6  N6   0.020
 0OF  plan-6  C7   0.020
 0OF  plan-6  O9   0.020
 0OF  plan-6  C14  0.020

