# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 04:09:23 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 6-chloro-N-[(3S)-1-[(1S)-1-dimethylamino-2,3-dihydro-1H-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
#
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
 C0Z  C0Z  6-chloro-N-[(3S)-1-[(1S)-1-dimethylamino-2,3-dihydro-1H-inden-5-yl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide  ligand  59  33  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0Z
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
 C0Z  O3    O   O     0  -0.438  -0.5587   0.7265   0.3086
 C0Z  C25   C   CR5   0   0.567  -0.1611   1.8535   0.1084
 C0Z  N2    N   NR5   0  -0.585   1.1250   2.2713  -0.0267
 C0Z  C8    C   CR6   0   0.363   2.2618   1.4471  -0.0941
 C0Z  C7    C   CR16  0  -0.388   2.3057   0.1974   0.5330
 C0Z  C9    C   CR16  0  -0.338   3.3855   1.9097  -0.7865
 C0Z  C10   C   CR16  0  -0.306   4.5423   1.1455  -0.8561
 C0Z  C11   C   CR56  0   0.068   4.5807  -0.0891  -0.2337
 C0Z  C6    C   CR56  0   0.108   3.4653  -0.5540   0.4490
 C0Z  C5    C   CH2   0  -0.495   3.7257  -1.9242   1.0109
 C0Z  C4    C   CH2   0  -0.483   5.2558  -2.0512   0.9433
 C0Z  C3    C   CR15  0  -0.106   5.7002  -1.0975  -0.1955
 C0Z  N1    N   NT    0  -0.407   7.0183  -0.5012  -0.1117
 C0Z  C2    C   CH3   0  -0.529   7.2575   0.2900   1.0755
 C0Z  C1    C   CH3   0  -0.522   8.0753  -1.4643  -0.3274
 C0Z  C14   C   CR15  0  -0.241  -1.0557   3.0808  -0.0493
 C0Z  C13   C   CH2   0  -0.461  -0.1161   4.2375   0.2521
 C0Z  C12   C   CH2   0  -0.299   1.2174   3.7122  -0.2597
 C0Z  N3    N   NC1   0  -0.723  -2.2348   3.0468   0.7808
 C0Z  S1    S   S     0   1.372  -3.7054   2.6173   0.1843
 C0Z  O1    O   OS    0  -0.652  -4.6278   2.7537   1.2982
 C0Z  O2    O   OS    0  -0.651  -3.9059   3.3834  -1.0346
 C0Z  C15   C   CR6   0  -0.177  -3.6253   0.9082  -0.2692
 C0Z  C24   C   CR16  0  -0.290  -3.8558  -0.0412   0.6867
 C0Z  C23   C   CR66  0   0.140  -3.7292  -1.4059   0.3582
 C0Z  C18   C   CR66  0   0.124  -3.3643  -1.7713  -0.9623
 C0Z  C17   C   CR16  0  -0.301  -3.1460  -0.7567  -1.9224
 C0Z  C16   C   CR16  0  -0.234  -3.2736   0.5609  -1.5887
 C0Z  C22   C   CR16  0  -0.310  -3.9556  -2.4215   1.3159
 C0Z  C21   C   CR16  0  -0.212  -3.8237  -3.7395   0.9841
 C0Z  C20   C   CR6   0  -0.038  -3.4589  -4.0857  -0.3331
 C0Z  CL1   CL  CL    0  -0.115  -3.2977  -5.7628  -0.7269
 C0Z  C19   C   CR16  0  -0.268  -3.2332  -3.1390  -1.2912
 C0Z  H14   H   HCR5  0   0.315  -1.3605   3.1313  -1.1001
 C0Z  H121  H   HCH2  0   0.274   2.0678   4.1287   0.2785
 C0Z  H122  H   HCH2  0   0.259   1.3484   3.9262  -1.3234
 C0Z  H7    H   HCR6  0   0.263   1.4611  -0.1772   1.0901
 C0Z  H9    H   HCR6  0   0.272   3.3659   2.8704  -1.2835
 C0Z  H10   H   HCR6  0   0.247   5.4050   1.5247  -1.3900
 C0Z  H3    H   HCR5  0   0.254   5.6816  -1.6592  -1.1393
 C0Z  H51C  H   HCH2  0   0.249   3.3329  -2.0572   2.0203
 C0Z  H52C  H   HCH2  0   0.248   3.2424  -2.6802   0.3845
 C0Z  H41C  H   HCH2  0   0.240   5.6867  -1.7227   1.8918
 C0Z  H42C  H   HCH2  0   0.239   5.5824  -3.0775   0.7776
 C0Z  H21C  H   HCH3  0   0.197   7.3136  -0.2950   2.0047
 C0Z  H22C  H   HCH3  0   0.234   8.2075   0.8166   0.9709
 C0Z  H23C  H   HCH3  0   0.236   6.4792   1.0423   1.2022
 C0Z  H11C  H   HCH3  0   0.230   7.9107  -2.0000  -1.2639
 C0Z  H12C  H   HCH3  0   0.232   9.0348  -0.9496  -0.4023
 C0Z  H13C  H   HCH3  0   0.197   8.1670  -2.2136   0.4737
 C0Z  H131  H   HCH2  0   0.275  -0.4143   5.1659  -0.2294
 C0Z  H132  H   HCH2  0   0.263  -0.0670   4.4054   1.3297
 C0Z  HA    H   HNC1  0   0.419  -2.0932   2.7486   1.7397
 C0Z  H24   H   HCR6  0   0.284  -4.1319   0.2316   1.6974
 C0Z  H16   H   HCR6  0   0.283  -3.1155   1.3248  -2.3370
 C0Z  H22   H   HCR6  0   0.275  -4.2350  -2.1451   2.3246
 C0Z  H17   H   HCR6  0   0.271  -2.8781  -1.0346  -2.9338
 C0Z  H19   H   HCR6  0   0.284  -2.9535  -3.4219  -2.2977
 C0Z  H21   H   HCR6  0   0.286  -3.9945  -4.5131   1.7199

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
 C0Z  O3   C25   double    1.212  0.020  1.212
 C0Z  C25  N2    single    1.359  0.020  1.359
 C0Z  C25  C14   single    1.527  0.020  1.527
 C0Z  N2   C8    single    1.406  0.020  1.406
 C0Z  N2   C12   single    1.463  0.020  1.463
 C0Z  C8   C7    aromatic  1.399  0.020  1.399
 C0Z  C8   C9    aromatic  1.399  0.020  1.399
 C0Z  C7   C6    aromatic  1.384  0.020  1.384
 C0Z  C9   C10   aromatic  1.388  0.020  1.388
 C0Z  C10  C11   aromatic  1.383  0.020  1.383
 C0Z  C11  C6    aromatic  1.388  0.020  1.388
 C0Z  C11  C3    single    1.507  0.020  1.507
 C0Z  C6   C5    single    1.504  0.020  1.504
 C0Z  C5   C4    single    1.537  0.020  1.537
 C0Z  C4   C3    single    1.550  0.020  1.550
 C0Z  C3   N1    single    1.449  0.020  1.449
 C0Z  N1   C2    single    1.447  0.020  1.447
 C0Z  N1   C1    single    1.446  0.020  1.446
 C0Z  C14  C13   single    1.520  0.020  1.520
 C0Z  C14  N3    single    1.442  0.020  1.442
 C0Z  C13  C12   single    1.522  0.020  1.522
 C0Z  N3   S1    single    1.644  0.020  1.644
 C0Z  S1   O1    double    1.453  0.020  1.453
 C0Z  S1   O2    double    1.454  0.020  1.454
 C0Z  S1   C15   single    1.770  0.020  1.770
 C0Z  C15  C24   aromatic  1.367  0.020  1.367
 C0Z  C15  C16   aromatic  1.409  0.020  1.409
 C0Z  C24  C23   aromatic  1.409  0.020  1.409
 C0Z  C23  C18   aromatic  1.418  0.020  1.418
 C0Z  C23  C22   aromatic  1.414  0.020  1.414
 C0Z  C18  C17   aromatic  1.414  0.020  1.414
 C0Z  C18  C19   aromatic  1.413  0.020  1.413
 C0Z  C17  C16   aromatic  1.365  0.020  1.365
 C0Z  C22  C21   aromatic  1.366  0.020  1.366
 C0Z  C21  C20   aromatic  1.410  0.020  1.410
 C0Z  C20  CL1   single    1.730  0.020  1.730
 C0Z  C20  C19   aromatic  1.366  0.020  1.366
 C0Z  C14  H14   single    0.970  0.020  1.090
 C0Z  C12  H121  single    0.970  0.020  1.090
 C0Z  C12  H122  single    0.970  0.020  1.090
 C0Z  C7   H7    single    0.930  0.020  1.080
 C0Z  C9   H9    single    0.930  0.020  1.080
 C0Z  C10  H10   single    0.930  0.020  1.080
 C0Z  C3   H3    single    0.970  0.020  1.090
 C0Z  C5   H51C  single    0.970  0.020  1.090
 C0Z  C5   H52C  single    0.970  0.020  1.090
 C0Z  C4   H41C  single    0.970  0.020  1.090
 C0Z  C4   H42C  single    0.970  0.020  1.090
 C0Z  C2   H21C  single    0.970  0.020  1.090
 C0Z  C2   H22C  single    0.970  0.020  1.090
 C0Z  C2   H23C  single    0.970  0.020  1.090
 C0Z  C1   H11C  single    0.970  0.020  1.090
 C0Z  C1   H12C  single    0.970  0.020  1.090
 C0Z  C1   H13C  single    0.970  0.020  1.090
 C0Z  C13  H131  single    0.970  0.020  1.090
 C0Z  C13  H132  single    0.970  0.020  1.090
 C0Z  N3   HA    single    0.890  0.020  1.040
 C0Z  C24  H24   single    0.930  0.020  1.080
 C0Z  C16  H16   single    0.930  0.020  1.080
 C0Z  C22  H22   single    0.930  0.020  1.080
 C0Z  C17  H17   single    0.930  0.020  1.080
 C0Z  C19  H19   single    0.930  0.020  1.080
 C0Z  C21  H21   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
 C0Z  C14   C25  N2    107.29  3.000
 C0Z  C14   C25  O3    124.91  3.000
 C0Z  N2    C25  O3    127.80  3.000
 C0Z  C12   N2   C8    121.26  3.000
 C0Z  C12   N2   C25   112.24  3.000
 C0Z  C8    N2   C25   126.15  3.000
 C0Z  C9    C8   C7    119.48  3.000
 C0Z  C9    C8   N2    118.66  3.000
 C0Z  C7    C8   N2    121.85  3.000
 C0Z  H7    C7   C6    119.91  3.000
 C0Z  H7    C7   C8    121.14  3.000
 C0Z  C6    C7   C8    118.95  3.000
 C0Z  H9    C9   C10   118.75  3.000
 C0Z  H9    C9   C8    120.44  3.000
 C0Z  C10   C9   C8    120.82  3.000
 C0Z  H10   C10  C11   120.81  3.000
 C0Z  H10   C10  C9    119.72  3.000
 C0Z  C11   C10  C9    119.47  3.000
 C0Z  C3    C11  C6    111.12  3.000
 C0Z  C3    C11  C10   128.99  3.000
 C0Z  C6    C11  C10   119.87  3.000
 C0Z  C5    C6   C11   110.48  3.000
 C0Z  C5    C6   C7    128.10  3.000
 C0Z  C11   C6   C7    121.41  3.000
 C0Z  H52C  C5   H51C  106.64  3.000
 C0Z  H52C  C5   C4    110.94  3.000
 C0Z  H51C  C5   C4    112.90  3.000
 C0Z  H52C  C5   C6    109.82  3.000
 C0Z  H51C  C5   C6    113.22  3.000
 C0Z  C4    C5   C6    103.37  3.000
 C0Z  H42C  C4   H41C  107.28  3.000
 C0Z  H42C  C4   C3    112.44  3.000
 C0Z  H41C  C4   C3    109.86  3.000
 C0Z  H42C  C4   C5    112.51  3.000
 C0Z  H41C  C4   C5    109.25  3.000
 C0Z  C3    C4   C5    105.48  3.000
 C0Z  H3    C3   N1    105.99  3.000
 C0Z  H3    C3   C4    108.16  3.000
 C0Z  N1    C3   C4    118.12  3.000
 C0Z  H3    C3   C11   107.92  3.000
 C0Z  N1    C3   C11   113.69  3.000
 C0Z  C4    C3   C11   102.54  3.000
 C0Z  C1    N1   C2    111.45  3.000
 C0Z  C1    N1   C3    112.47  3.000
 C0Z  C2    N1   C3    115.02  3.000
 C0Z  H23C  C2   H22C  107.44  3.000
 C0Z  H23C  C2   H21C  107.79  3.000
 C0Z  H22C  C2   H21C  107.06  3.000
 C0Z  H23C  C2   N1    110.79  3.000
 C0Z  H22C  C2   N1    109.23  3.000
 C0Z  H21C  C2   N1    114.27  3.000
 C0Z  H13C  C1   H12C  107.32  3.000
 C0Z  H13C  C1   H11C  107.63  3.000
 C0Z  H12C  C1   H11C  107.76  3.000
 C0Z  H13C  C1   N1    113.94  3.000
 C0Z  H12C  C1   N1    109.80  3.000
 C0Z  H11C  C1   N1    110.16  3.000
 C0Z  H14   C14  N3    109.01  3.000
 C0Z  H14   C14  C13   109.09  3.000
 C0Z  N3    C14  C13   114.14  3.000
 C0Z  H14   C14  C25   107.41  3.000
 C0Z  N3    C14  C25   113.62  3.000
 C0Z  C13   C14  C25   103.23  3.000
 C0Z  H132  C13  H131  108.54  3.000
 C0Z  H132  C13  C12   110.22  3.000
 C0Z  H131  C13  C12   112.71  3.000
 C0Z  H132  C13  C14   109.91  3.000
 C0Z  H131  C13  C14   113.09  3.000
 C0Z  C12   C13  C14   102.26  3.000
 C0Z  H122  C12  H121  108.21  3.000
 C0Z  H122  C12  C13   111.39  3.000
 C0Z  H121  C12  C13   112.71  3.000
 C0Z  H122  C12  N2    110.82  3.000
 C0Z  H121  C12  N2    110.33  3.000
 C0Z  C13   C12  N2    103.36  3.000
 C0Z  HA    N3   S1    113.02  3.000
 C0Z  HA    N3   C14   115.91  3.000
 C0Z  S1    N3   C14   121.91  3.000
 C0Z  C15   S1   O2    107.47  3.000
 C0Z  C15   S1   O1    108.41  3.000
 C0Z  O2    S1   O1    120.39  3.000
 C0Z  C15   S1   N3    107.74  3.000
 C0Z  O2    S1   N3    106.86  3.000
 C0Z  O1    S1   N3    105.38  3.000
 C0Z  C16   C15  C24   121.72  3.000
 C0Z  C16   C15  S1    119.29  3.000
 C0Z  C24   C15  S1    118.94  3.000
 C0Z  H24   C24  C23   118.97  3.000
 C0Z  H24   C24  C15   121.39  3.000
 C0Z  C23   C24  C15   119.64  3.000
 C0Z  C22   C23  C18   119.13  3.000
 C0Z  C22   C23  C24   121.55  3.000
 C0Z  C18   C23  C24   119.32  3.000
 C0Z  C19   C18  C17   121.48  3.000
 C0Z  C19   C18  C23   119.35  3.000
 C0Z  C17   C18  C23   119.16  3.000
 C0Z  H17   C17  C16   119.95  3.000
 C0Z  H17   C17  C18   119.24  3.000
 C0Z  C16   C17  C18   120.81  3.000
 C0Z  H16   C16  C17   119.95  3.000
 C0Z  H16   C16  C15   120.70  3.000
 C0Z  C17   C16  C15   119.35  3.000
 C0Z  H22   C22  C21   119.86  3.000
 C0Z  H22   C22  C23   119.27  3.000
 C0Z  C21   C22  C23   120.87  3.000
 C0Z  H21   C21  C20   120.07  3.000
 C0Z  H21   C21  C22   120.66  3.000
 C0Z  C20   C21  C22   119.27  3.000
 C0Z  C19   C20  CL1   119.79  3.000
 C0Z  C19   C20  C21   121.87  3.000
 C0Z  CL1   C20  C21   118.34  3.000
 C0Z  H19   C19  C20   120.93  3.000
 C0Z  H19   C19  C18   119.58  3.000
 C0Z  C20   C19  C18   119.50  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
 C0Z  CONST_01  C11   C6   C7   C8      0.00   0.0  0
 C0Z  CONST_02  C11   C10  C9   C8      0.00   0.0  0
 C0Z  CONST_03  C10   C9   C8   C7      0.00   0.0  0
 C0Z  CONST_04  C10   C11  C6   C7      0.00   0.0  0
 C0Z  CONST_05  C6    C7   C8   C9      0.00   0.0  0
 C0Z  CONST_06  C6    C11  C10  C9      0.00   0.0  0
 C0Z  CONST_07  C18   C23  C24  C15     0.00   0.0  0
 C0Z  CONST_08  C22   C23  C24  C15   180.00   0.0  0
 C0Z  CONST_09  C18   C17  C16  C15     0.00   0.0  0
 C0Z  CONST_10  C17   C16  C15  C24     0.00   0.0  0
 C0Z  CONST_11  C17   C18  C23  C24     0.00   0.0  0
 C0Z  CONST_12  C19   C18  C23  C24   180.00   0.0  0
 C0Z  CONST_13  C21   C22  C23  C24   180.00   0.0  0
 C0Z  CONST_14  C16   C15  C24  C23     0.00   0.0  0
 C0Z  CONST_15  C16   C17  C18  C23     0.00   0.0  0
 C0Z  CONST_16  C20   C19  C18  C23     0.00   0.0  0
 C0Z  CONST_17  C20   C21  C22  C23     0.00   0.0  0
 C0Z  CONST_18  C21   C22  C23  C18     0.00   0.0  0
 C0Z  CONST_19  C21   C20  C19  C18     0.00   0.0  0
 C0Z  CONST_20  C22   C23  C18  C17   180.00   0.0  0
 C0Z  CONST_21  C20   C19  C18  C17   180.00   0.0  0
 C0Z  CONST_22  C19   C18  C17  C16   180.00   0.0  0
 C0Z  CONST_23  C19   C18  C23  C22     0.00   0.0  0
 C0Z  CONST_24  C19   C20  C21  C22     0.00   0.0  0
 C0Z  CONST_25  C6    C7   C8   N2    180.00   0.0  0
 C0Z  CONST_26  C10   C9   C8   N2    180.00   0.0  0
 C0Z  CONST_27  C14   C25  N2   C8    180.00   0.0  0
 C0Z  CONST_28  C12   N2   C25  C14     0.00   0.0  0
 C0Z  CONST_29  C23   C24  C15  S1    180.00   0.0  0
 C0Z  CONST_30  C17   C16  C15  S1    180.00   0.0  0
 C0Z  CONST_31  CL1   C20  C19  C18   180.00   0.0  0
 C0Z  CONST_32  CL1   C20  C21  C22   180.00   0.0  0
 C0Z  CONST_33  C8    N2   C25  O3      0.00   0.0  0
 C0Z  CONST_34  C12   N2   C25  O3    180.00   0.0  0
 C0Z  CONST_35  H7    C7   C8   N2      0.00   0.0  0
 C0Z  CONST_36  H9    C9   C8   N2      0.00   0.0  0
 C0Z  CONST_37  H10   C10  C9   C8    180.00   0.0  0
 C0Z  CONST_38  H17   C17  C16  C15   180.00   0.0  0
 C0Z  CONST_39  H16   C16  C15  C24   180.00   0.0  0
 C0Z  CONST_40  H22   C22  C23  C24     0.00   0.0  0
 C0Z  CONST_41  H19   C19  C18  C23   180.00   0.0  0
 C0Z  CONST_42  H21   C21  C22  C23   180.00   0.0  0
 C0Z  CONST_43  H24   C24  C23  C18   180.00   0.0  0
 C0Z  Var_01    C7    C8   N2   C25   -28.87  30.0  2
 C0Z  Var_02    C13   C12  N2   C25    20.40  30.0  1
 C0Z  Var_03    C14   C13  C12  N2    -32.03  30.0  1
 C0Z  Var_04    C4    C5   C6   C7   -164.79  30.0  1
 C0Z  Var_05    C3    C4   C5   C6    -25.39  30.0  1
 C0Z  Var_06    C15   S1   N3   C14    66.47  30.0  3
 C0Z  Var_07    C24   C15  S1   N3     85.26  30.0  2
 C0Z  Var_08    H21C  C2   N1   C3     68.89  30.0  3
 C0Z  Var_09    H11C  C1   N1   C3     53.14  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
 C0Z  chir_01  C3   C11  C4   N1  positiv
 C0Z  chir_02  C14  C25  C13  N3  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
 C0Z  plan-1  N2   0.020
 C0Z  plan-1  C8   0.020
 C0Z  plan-1  C7   0.020
 C0Z  plan-1  C9   0.020
 C0Z  plan-1  C10  0.020
 C0Z  plan-1  C11  0.020
 C0Z  plan-1  C6   0.020
 C0Z  plan-1  C5   0.020
 C0Z  plan-1  C3   0.020
 C0Z  plan-1  H7   0.020
 C0Z  plan-1  H9   0.020
 C0Z  plan-1  H10  0.020
 C0Z  plan-2  S1   0.020
 C0Z  plan-2  C15  0.020
 C0Z  plan-2  C24  0.020
 C0Z  plan-2  C23  0.020
 C0Z  plan-2  C18  0.020
 C0Z  plan-2  C17  0.020
 C0Z  plan-2  C16  0.020
 C0Z  plan-2  C22  0.020
 C0Z  plan-2  C21  0.020
 C0Z  plan-2  C20  0.020
 C0Z  plan-2  CL1  0.020
 C0Z  plan-2  C19  0.020
 C0Z  plan-2  H24  0.020
 C0Z  plan-2  H16  0.020
 C0Z  plan-2  H22  0.020
 C0Z  plan-2  H17  0.020
 C0Z  plan-2  H19  0.020
 C0Z  plan-2  H21  0.020
 C0Z  plan-3  O3   0.020
 C0Z  plan-3  C25  0.020
 C0Z  plan-3  N2   0.020
 C0Z  plan-3  C8   0.020
 C0Z  plan-3  C14  0.020
 C0Z  plan-3  C12  0.020

