# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 07:54:07 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(NC(=O)C2(COC2)c3ccc(cc3)c4ccc(nc4)C5CC5)cc1
#
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
 6ZI  6ZI  "3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide"
  ligand  50  29  .  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_6ZI
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
 6ZI  C2   C  C     0   0.570  61.4426  53.3488  17.8684
 6ZI  C4   C  CR6   0   0.367  59.2622  52.1601  17.8836
 6ZI  C5   C  CR16  0  -0.328  58.0208  52.1706  17.2445
 6ZI  C6   C  CR16  0  -0.397  56.9564  51.4356  17.7353
 6ZI  C7   C  CR6   0   0.513  57.1390  50.6863  18.8809
 6ZI  C11  C  C     0  -0.406  62.2817  54.2713  16.9905
 6ZI  C12  C  C     0  -0.106  61.5656  55.4418  16.2791
 6ZI  C15  C  CR6   0   0.158  63.1806  53.4076  16.1404
 6ZI  C16  C  CR16  0  -0.287  64.3969  52.9491  16.6382
 6ZI  C17  C  CR16  0  -0.292  65.2292  52.1589  15.8626
 6ZI  C18  C  CR6   0   0.074  64.8715  51.7981  14.5629
 6ZI  C19  C  CR16  0  -0.292  63.6388  52.2358  14.0788
 6ZI  C21  C  CR6   0  -0.000  65.7750  50.9975  13.7195
 6ZI  C23  C  CR16  0  -0.323  66.2054  49.3261  12.0494
 6ZI  C24  C  CR6   0   0.303  67.5692  49.5901  12.1691
 6ZI  C27  C  CH1   0  -0.358  68.5538  48.8528  11.3500
 6ZI  O1   O  O     0  -0.446  61.8482  52.9932  18.9579
 6ZI  N3   N  NH1   0  -0.735  60.2741  52.9475  17.3158
 6ZI  F8   F  F     0  -0.316  56.1050  49.9852  19.3746
 6ZI  C9   C  CR16  0  -0.401  58.3565  50.6456  19.5272
 6ZI  C10  C  CR16  0  -0.291  59.4244  51.3804  19.0287
 6ZI  O13  O  O     0  -0.491  62.2561  56.4045  17.0683
 6ZI  C14  C  C     0  -0.099  62.9697  55.3966  17.7844
 6ZI  C20  C  CR16  0  -0.296  62.8060  53.0236  14.8569
 6ZI  C22  C  CR16  0  -0.197  65.3084  50.0329  12.8278
 6ZI  N25  N  N     0  -0.436  68.0206  50.5117  13.0172
 6ZI  C26  C  CR16  0  -0.120  67.1564  51.1858  13.7577
 6ZI  C28  C  CH2   0  -0.464  69.7895  49.5529  10.8469
 6ZI  C29  C  CH2   0  -0.465  69.9114  48.5239  11.9138
 6ZI  H1   H  HCR6  0   0.281  57.8783  52.7686  16.3522
 6ZI  H2   H  HCR6  0   0.283  55.9982  51.4554  17.2332
 6ZI  H3   H  H     0   0.223  60.4811  55.4966  16.4151
 6ZI  H4   H  H     0   0.230  61.7881  55.5363  15.2133
 6ZI  H5   H  HCR6  0   0.261  64.7097  53.2100  17.6419
 6ZI  H6   H  HCR6  0   0.256  66.1639  51.8118  16.2851
 6ZI  H7   H  HCR6  0   0.257  63.3318  51.9861  13.0707
 6ZI  H8   H  HCR6  0   0.265  65.8555  48.5705  11.3582
 6ZI  H9   H  HCH1  0   0.264  68.1184  48.1143  10.6871
 6ZI  H10  H  HNH1  0   0.423  60.0434  53.3329  16.4122
 6ZI  H11  H  HCR6  0   0.281  58.4836  50.0454  20.4188
 6ZI  H12  H  HCR6  0   0.288  60.3698  51.3352  19.5430
 6ZI  H13  H  H     0   0.224  64.0504  55.4687  17.6389
 6ZI  H14  H  H     0   0.230  62.7566  55.4103  18.8555
 6ZI  H15  H  HCR6  0   0.261  61.8619  53.3531  14.4387
 6ZI  H16  H  HCR6  0   0.265  64.2487  49.8217  12.7517
 6ZI  H17  H  HCR6  0   0.257  67.5817  51.9402  14.4125
 6ZI  H18  H  HCH2  0   0.257  70.1253  49.3088   9.8476
 6ZI  H19  H  HCH2  0   0.251  69.9150  50.5908  11.1273
 6ZI  H20  H  HCH2  0   0.251  70.1191  48.8601  12.9214
 6ZI  H21  H  HCH2  0   0.257  70.3334  47.5602  11.6601

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
 6ZI  C27  C29  single    1.506  0.020  1.506
 6ZI  C27  C28  single    1.507  0.020  1.507
 6ZI  C27  C24  single    1.478  0.020  1.478
 6ZI  C29  C28  single    1.487  0.020  1.487
 6ZI  C23  C24  aromatic  1.394  0.020  1.394
 6ZI  C23  C22  aromatic  1.382  0.020  1.382
 6ZI  C24  N25  aromatic  1.331  0.020  1.331
 6ZI  C22  C21  aromatic  1.394  0.020  1.394
 6ZI  N25  C26  aromatic  1.323  0.020  1.323
 6ZI  C21  C26  aromatic  1.395  0.020  1.395
 6ZI  C21  C18  single    1.473  0.020  1.473
 6ZI  C19  C18  aromatic  1.395  0.020  1.395
 6ZI  C19  C20  aromatic  1.385  0.020  1.385
 6ZI  C18  C17  aromatic  1.395  0.020  1.395
 6ZI  C20  C15  aromatic  1.391  0.020  1.391
 6ZI  C17  C16  aromatic  1.385  0.020  1.385
 6ZI  C15  C16  aromatic  1.392  0.020  1.392
 6ZI  C15  C11  single    1.509  0.020  1.509
 6ZI  C12  O13  single    1.424  0.020  1.424
 6ZI  C12  C11  single    1.546  0.020  1.546
 6ZI  O13  C14  single    1.428  0.020  1.428
 6ZI  C11  C14  single    1.539  0.020  1.539
 6ZI  C11  C2   single    1.525  0.020  1.525
 6ZI  N3   C2   single    1.353  0.020  1.353
 6ZI  N3   C4   single    1.402  0.020  1.402
 6ZI  C5   C4   aromatic  1.396  0.020  1.396
 6ZI  C5   C6   aromatic  1.383  0.020  1.383
 6ZI  C2   O1   double    1.216  0.020  1.216
 6ZI  C4   C10  aromatic  1.395  0.020  1.395
 6ZI  C6   C7   aromatic  1.381  0.020  1.381
 6ZI  C7   F8   single    1.343  0.020  1.343
 6ZI  C7   C9   aromatic  1.379  0.020  1.379
 6ZI  C10  C9   aromatic  1.389  0.020  1.389
 6ZI  C5   H1   single    0.930  0.020  1.080
 6ZI  C6   H2   single    0.930  0.020  1.080
 6ZI  C12  H3   single    0.970  0.020  1.090
 6ZI  C12  H4   single    0.970  0.020  1.090
 6ZI  C16  H5   single    0.930  0.020  1.080
 6ZI  C17  H6   single    0.930  0.020  1.080
 6ZI  C19  H7   single    0.930  0.020  1.080
 6ZI  C23  H8   single    0.930  0.020  1.080
 6ZI  C27  H9   single    0.970  0.020  1.090
 6ZI  N3   H10  single    0.860  0.020  1.020
 6ZI  C9   H11  single    0.930  0.020  1.080
 6ZI  C10  H12  single    0.930  0.020  1.080
 6ZI  C14  H13  single    0.970  0.020  1.090
 6ZI  C14  H14  single    0.970  0.020  1.090
 6ZI  C20  H15  single    0.930  0.020  1.080
 6ZI  C22  H16  single    0.930  0.020  1.080
 6ZI  C26  H17  single    0.930  0.020  1.080
 6ZI  C28  H18  single    0.970  0.020  1.090
 6ZI  C28  H19  single    0.970  0.020  1.090
 6ZI  C29  H20  single    0.970  0.020  1.090
 6ZI  C29  H21  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
 6ZI  N3   C2   O1   124.55  3.000
 6ZI  O1   C2   C11  120.62  3.000
 6ZI  N3   C2   C11  114.79  3.000
 6ZI  C10  C4   N3   124.22  3.000
 6ZI  C10  C4   C5   118.91  3.000
 6ZI  N3   C4   C5   116.87  3.000
 6ZI  H1   C5   C6   118.96  3.000
 6ZI  H1   C5   C4   119.87  3.000
 6ZI  C6   C5   C4   121.17  3.000
 6ZI  H2   C6   C7   120.80  3.000
 6ZI  H2   C6   C5   120.46  3.000
 6ZI  C7   C6   C5   118.74  3.000
 6ZI  C9   C7   F8   119.47  3.000
 6ZI  C9   C7   C6   121.43  3.000
 6ZI  F8   C7   C6   119.10  3.000
 6ZI  C14  C11  C15  116.28  3.000
 6ZI  C14  C11  C12   83.74  3.000
 6ZI  C15  C11  C12  116.76  3.000
 6ZI  C14  C11  C2   113.03  3.000
 6ZI  C12  C11  C2   117.91  3.000
 6ZI  C15  C11  C2   107.81  3.000
 6ZI  H4   C12  H3   108.58  3.000
 6ZI  H4   C12  O13  112.55  3.000
 6ZI  H3   C12  O13  112.21  3.000
 6ZI  H4   C12  C11  114.84  3.000
 6ZI  H3   C12  C11  116.10  3.000
 6ZI  O13  C12  C11   91.85  3.000
 6ZI  C20  C15  C16  118.32  3.000
 6ZI  C16  C15  C11  120.51  3.000
 6ZI  C20  C15  C11  121.16  3.000
 6ZI  H5   C16  C17  118.86  3.000
 6ZI  H5   C16  C15  120.29  3.000
 6ZI  C17  C16  C15  120.84  3.000
 6ZI  H6   C17  C18  120.11  3.000
 6ZI  H6   C17  C16  118.89  3.000
 6ZI  C18  C17  C16  121.00  3.000
 6ZI  C21  C18  C19  120.93  3.000
 6ZI  C19  C18  C17  117.95  3.000
 6ZI  C21  C18  C17  121.12  3.000
 6ZI  H7   C19  C20  118.92  3.000
 6ZI  H7   C19  C18  120.08  3.000
 6ZI  C20  C19  C18  120.98  3.000
 6ZI  C26  C21  C22  116.26  3.000
 6ZI  C26  C21  C18  121.23  3.000
 6ZI  C22  C21  C18  122.49  3.000
 6ZI  H8   C23  C22  120.46  3.000
 6ZI  H8   C23  C24  120.22  3.000
 6ZI  C22  C23  C24  119.32  3.000
 6ZI  N25  C24  C27  118.20  3.000
 6ZI  N25  C24  C23  121.16  3.000
 6ZI  C27  C24  C23  120.64  3.000
 6ZI  H9   C27  C29  116.25  3.000
 6ZI  H9   C27  C28  116.22  3.000
 6ZI  C29  C27  C28   59.15  3.000
 6ZI  H9   C27  C24  114.29  3.000
 6ZI  C28  C27  C24  119.98  3.000
 6ZI  C29  C27  C24  120.13  3.000
 6ZI  H10  N3   C4   114.33  3.000
 6ZI  H10  N3   C2   116.73  3.000
 6ZI  C4   N3   C2   128.62  3.000
 6ZI  H11  C9   C10  119.92  3.000
 6ZI  H11  C9   C7   120.41  3.000
 6ZI  C10  C9   C7   119.67  3.000
 6ZI  H12  C10  C9   118.77  3.000
 6ZI  H12  C10  C4   121.17  3.000
 6ZI  C9   C10  C4   120.07  3.000
 6ZI  C14  O13  C12   92.47  3.000
 6ZI  H14  C14  H13  108.83  3.000
 6ZI  H14  C14  O13  112.68  3.000
 6ZI  H13  C14  O13  112.39  3.000
 6ZI  H14  C14  C11  115.32  3.000
 6ZI  H13  C14  C11  114.93  3.000
 6ZI  O13  C14  C11   91.94  3.000
 6ZI  H15  C20  C19  118.67  3.000
 6ZI  H15  C20  C15  120.44  3.000
 6ZI  C19  C20  C15  120.88  3.000
 6ZI  H16  C22  C23  119.71  3.000
 6ZI  H16  C22  C21  120.49  3.000
 6ZI  C23  C22  C21  119.80  3.000
 6ZI  C26  N25  C24  119.20  3.000
 6ZI  H17  C26  N25  115.84  3.000
 6ZI  H17  C26  C21  119.89  3.000
 6ZI  N25  C26  C21  124.26  3.000
 6ZI  H19  C28  H18  114.81  3.000
 6ZI  H19  C28  C29  117.91  3.000
 6ZI  H18  C28  C29  118.75  3.000
 6ZI  H19  C28  C27  117.01  3.000
 6ZI  H18  C28  C27  117.25  3.000
 6ZI  C29  C28  C27   60.41  3.000
 6ZI  H21  C29  H20  114.84  3.000
 6ZI  H21  C29  C28  118.68  3.000
 6ZI  H20  C29  C28  117.95  3.000
 6ZI  H21  C29  C27  117.26  3.000
 6ZI  H20  C29  C27  116.97  3.000
 6ZI  C28  C29  C27   60.43  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
 6ZI  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 6ZI  CONST_02  C7   C9   C10  C4      0.00   0.0  0
 6ZI  CONST_03  C9   C10  C4   C5      0.00   0.0  0
 6ZI  CONST_04  C9   C7   C6   C5      0.00   0.0  0
 6ZI  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 6ZI  CONST_06  C10  C9   C7   C6      0.00   0.0  0
 6ZI  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 6ZI  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 6ZI  CONST_09  C21  C18  C17  C16   180.00   0.0  0
 6ZI  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 6ZI  CONST_11  C19  C20  C15  C16     0.00   0.0  0
 6ZI  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 6ZI  CONST_15  C20  C15  C16  C17     0.00   0.0  0
 6ZI  CONST_16  C23  C22  C21  C18   180.00   0.0  0
 6ZI  CONST_17  N25  C26  C21  C18   180.00   0.0  0
 6ZI  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 6ZI  CONST_21  C24  N25  C26  C21     0.00   0.0  0
 6ZI  CONST_22  C20  C19  C18  C21   180.00   0.0  0
 6ZI  CONST_23  C26  N25  C24  C23     0.00   0.0  0
 6ZI  CONST_24  C26  C21  C22  C23     0.00   0.0  0
 6ZI  CONST_25  N25  C24  C23  C22     0.00   0.0  0
 6ZI  CONST_26  N25  C26  C21  C22     0.00   0.0  0
 6ZI  CONST_27  C19  C20  C15  C11   180.00   0.0  0
 6ZI  CONST_28  C17  C16  C15  C11   180.00   0.0  0
 6ZI  CONST_29  C22  C23  C24  C27   180.00   0.0  0
 6ZI  CONST_30  C26  N25  C24  C27   180.00   0.0  0
 6ZI  CONST_31  F8   C7   C6   C5    180.00   0.0  0
 6ZI  CONST_32  N3   C4   C5   C6    180.00   0.0  0
 6ZI  CONST_33  C9   C10  C4   N3    180.00   0.0  0
 6ZI  CONST_34  C10  C9   C7   F8    180.00   0.0  0
 6ZI  CONST_35  H2   C6   C5   C4    180.00   0.0  0
 6ZI  CONST_36  H11  C9   C10  C4    180.00   0.0  0
 6ZI  CONST_37  H12  C10  C4   C5    180.00   0.0  0
 6ZI  CONST_38  H11  C9   C7   C6    180.00   0.0  0
 6ZI  CONST_39  H1   C5   C6   C7    180.00   0.0  0
 6ZI  CONST_40  H12  C10  C9   C7    180.00   0.0  0
 6ZI  CONST_41  H15  C20  C15  C11     0.00   0.0  0
 6ZI  CONST_42  H5   C16  C15  C11     0.00   0.0  0
 6ZI  CONST_43  H7   C19  C20  C15   180.00   0.0  0
 6ZI  CONST_44  H6   C17  C16  C15   180.00   0.0  0
 6ZI  CONST_45  H15  C20  C15  C16   180.00   0.0  0
 6ZI  CONST_46  H7   C19  C18  C17   180.00   0.0  0
 6ZI  CONST_47  H16  C22  C21  C18     0.00   0.0  0
 6ZI  CONST_48  H17  C26  C21  C18     0.00   0.0  0
 6ZI  CONST_49  H15  C20  C19  C18   180.00   0.0  0
 6ZI  CONST_50  H5   C16  C17  C18   180.00   0.0  0
 6ZI  CONST_51  H6   C17  C18  C19   180.00   0.0  0
 6ZI  CONST_52  H8   C23  C22  C21   180.00   0.0  0
 6ZI  CONST_53  H7   C19  C18  C21     0.00   0.0  0
 6ZI  CONST_54  H6   C17  C18  C21     0.00   0.0  0
 6ZI  CONST_55  H16  C22  C23  C24   180.00   0.0  0
 6ZI  CONST_56  H17  C26  N25  C24   180.00   0.0  0
 6ZI  CONST_57  H8   C23  C24  C27     0.00   0.0  0
 6ZI  CONST_58  H2   C6   C7   C9    180.00   0.0  0
 6ZI  CONST_59  H1   C5   C4   C10   180.00   0.0  0
 6ZI  CONST_60  H5   C16  C15  C20   180.00   0.0  0
 6ZI  CONST_61  H17  C26  C21  C22   180.00   0.0  0
 6ZI  CONST_62  H8   C23  C24  N25   180.00   0.0  0
 6ZI  CONST_63  H16  C22  C21  C26   180.00   0.0  0
 6ZI  CONST_64  C11  C2   N3   C4    180.00   0.0  0
 6ZI  CONST_67  H10  N3   C4   C5      0.00   0.0  0
 6ZI  CONST_68  H10  N3   C4   C10   180.00   0.0  0
 6ZI  CONST_69  O1   C2   N3   C4      0.00   0.0  0
 6ZI  CONST_70  H10  N3   C2   C11     0.00   0.0  0
 6ZI  CONST_71  H10  N3   C2   O1    180.00   0.0  0
 6ZI  Var_01    C14  O13  C12  C11     0.02  30.0  1
 6ZI  Var_02    C29  C27  C24  C23  -145.95  30.0  2
 6ZI  Var_03    C28  C27  C24  C23   144.52  30.0  2
 6ZI  Var_04    C28  C29  C27  C24  -109.04  30.0  1
 6ZI  Var_05    C29  C27  C24  N25    34.25  30.0  2
 6ZI  Var_06    C28  C27  C24  N25   -35.29  30.0  2
 6ZI  Var_07    H13  C14  O13  C12   118.03  30.0  1
 6ZI  Var_08    H14  C14  O13  C12  -118.57  30.0  1
 6ZI  Var_09    H9   C27  C24  C23    -0.57  30.0  2
 6ZI  Var_10    H20  C29  C27  C24    -0.63  30.0  1
 6ZI  Var_11    H21  C29  C27  C24   141.79  30.0  1
 6ZI  Var_12    H18  C28  C27  C24  -141.46  30.0  1
 6ZI  Var_13    H19  C28  C27  C24     0.95  30.0  1
 6ZI  Var_14    H18  C28  C29  C27  -106.81  30.0  1
 6ZI  Var_15    H19  C28  C29  C27   106.87  30.0  1
 6ZI  Var_16    H20  C29  C28  C27  -106.82  30.0  1
 6ZI  Var_17    H21  C29  C28  C27   106.86  30.0  1
 6ZI  Var_18    H3   C12  O13  C14   119.26  30.0  1
 6ZI  Var_19    H4   C12  O13  C14  -117.92  30.0  1
 6ZI  Var_20    H9   C27  C24  N25   179.63  30.0  2
 6ZI  Var_21    H9   C27  C29  C28   106.22  30.0  1

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
 6ZI  chir_01  C11  C12  C14  C15  positiv
 6ZI  chir_02  C27  C29  C28  C24  both

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
 6ZI  plan-1  C4   0.020
 6ZI  plan-1  C5   0.020
 6ZI  plan-1  C6   0.020
 6ZI  plan-1  C7   0.020
 6ZI  plan-1  N3   0.020
 6ZI  plan-1  F8   0.020
 6ZI  plan-1  C9   0.020
 6ZI  plan-1  C10  0.020
 6ZI  plan-1  H1   0.020
 6ZI  plan-1  H2   0.020
 6ZI  plan-1  H11  0.020
 6ZI  plan-1  H12  0.020
 6ZI  plan-2  C11  0.020
 6ZI  plan-2  C15  0.020
 6ZI  plan-2  C16  0.020
 6ZI  plan-2  C17  0.020
 6ZI  plan-2  C18  0.020
 6ZI  plan-2  C19  0.020
 6ZI  plan-2  C21  0.020
 6ZI  plan-2  C20  0.020
 6ZI  plan-2  H5   0.020
 6ZI  plan-2  H6   0.020
 6ZI  plan-2  H7   0.020
 6ZI  plan-2  H15  0.020
 6ZI  plan-3  C18  0.020
 6ZI  plan-3  C21  0.020
 6ZI  plan-3  C23  0.020
 6ZI  plan-3  C24  0.020
 6ZI  plan-3  C27  0.020
 6ZI  plan-3  C22  0.020
 6ZI  plan-3  N25  0.020
 6ZI  plan-3  C26  0.020
 6ZI  plan-3  H8   0.020
 6ZI  plan-3  H16  0.020
 6ZI  plan-3  H17  0.020
 6ZI  plan-4  C2   0.020
 6ZI  plan-4  C4   0.020
 6ZI  plan-4  C11  0.020
 6ZI  plan-4  O1   0.020
 6ZI  plan-4  N3   0.020
 6ZI  plan-4  H10  0.020

