# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:23:32 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 5-{3-[(4-{3-[4-(propan-2-yl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5
#
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
 534  534  5-{3-[(4-{3-[4-(propan-2-yl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine  ligand  66  37  .  2022-07-23  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_534
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
 534  C26   C  CH3   0  -0.644   1.6746  -5.2954  -1.2245
 534  C25   C  CH1   0  -0.330   2.4080  -4.1872  -1.9790
 534  C27   C  CH3   0  -0.638   1.5664  -3.6620  -3.1427
 534  C12   C  CR6   0   0.169   2.8211  -3.0638  -1.0590
 534  C13   C  CR16  0  -0.322   4.1571  -2.6946  -0.9380
 534  C14   C  CR16  0  -0.258   4.5449  -1.6506  -0.1099
 534  C11   C  CR16  0  -0.287   1.8791  -2.3545  -0.3135
 534  C10   C  CR16  0  -0.258   2.2569  -1.3058   0.5065
 534  C5    C  CR6   0   0.001   3.5976  -0.9309   0.6121
 534  C3    C  CR6   0   0.153   4.0219   0.1631   1.5121
 534  N1    N  N     0  -0.363   5.0708  -0.0687   2.2805
 534  C2    C  CR16  0  -0.144   5.4138   0.8388   3.1899
 534  C1    C  CR16  0  -0.101   4.6631   1.9839   3.3596
 534  N2    N  N     0  -0.401   3.6449   2.2686   2.5557
 534  C4    C  CR6   0   0.438   3.3365   1.4035   1.6044
 534  N3    N  NT    0  -0.513   2.3123   1.7143   0.7337
 534  C9    C  CH2   0  -0.317   2.5839   1.7320  -0.6933
 534  C8    C  CH2   0  -0.311   1.3115   1.4613  -1.4675
 534  C6    C  CH2   0  -0.297   1.3613   2.7403   1.0997
 534  C7    C  CH2   0  -0.311   0.0537   2.4663   0.3783
 534  N4    N  N     0  -0.569   0.2831   2.4275  -1.0692
 534  S1    S  S     0   1.379  -1.0745   2.4422  -2.0240
 534  O1    O  OS    0  -0.647  -1.9688   3.4524  -1.4852
 534  O2    O  OS    0  -0.648  -0.6227   2.5430  -3.4009
 534  C15   C  CR6   0  -0.178  -1.8265   0.8501  -1.8084
 534  C20   C  CR16  0  -0.311  -2.7003   0.6563  -0.7480
 534  C16   C  CR16  0  -0.250  -1.4677  -0.1902  -2.6562
 534  C17   C  CR16  0  -0.228  -2.0072  -1.4461  -2.4243
 534  C18   C  CR16  0  -0.298  -2.8847  -1.6516  -1.3718
 534  C19   C  CR6   0   0.117  -3.2421  -0.6076  -0.5155
 534  C21   C  CR6   0  -0.080  -4.1663  -0.8306   0.6022
 534  C22   C  CR16  0  -0.036  -4.1968  -2.0228   1.3234
 534  N5    N  N     0  -0.447  -5.0152  -2.2449   2.3313
 534  C23   C  CR6   0   0.560  -5.8515  -1.2503   2.6580
 534  N7    N  NH2   0  -0.817  -6.6772  -1.4513   3.6929
 534  N6    N  N     0  -0.447  -5.9151  -0.0640   2.0383
 534  C24   C  CR16  0  -0.038  -5.0836   0.1257   1.0342
 534  H261  H  HCH3  0   0.218   0.7222  -4.9449  -0.8217
 534  H262  H  HCH3  0   0.232   1.4627  -6.1350  -1.8881
 534  H263  H  HCH3  0   0.232   2.2708  -5.6702  -0.3917
 534  H25   H  HCH1  0   0.242   3.3224  -4.6179  -2.3980
 534  H271  H  HCH3  0   0.213   0.6292  -3.2258  -2.7904
 534  H272  H  HCH3  0   0.232   2.0990  -2.8946  -3.7057
 534  H273  H  HCH3  0   0.231   1.3162  -4.4701  -3.8321
 534  H13   H  HCR6  0   0.249   4.9104  -3.2287  -1.5053
 534  H11   H  HCR6  0   0.237   0.8287  -2.6173  -0.3697
 534  H14   H  HCR6  0   0.249   5.5917  -1.3836  -0.0380
 534  H10   H  HCR6  0   0.256   1.5009  -0.7740   1.0684
 534  H2    H  HCR6  0   0.268   6.2763   0.6303   3.8104
 534  H1    H  HCR6  0   0.271   4.8924   2.6952   4.1441
 534  H91C  H  HCH2  0   0.252   2.9985   2.7055  -0.9880
 534  H92C  H  HCH2  0   0.281   3.3152   0.9721  -0.9602
 534  H61C  H  HCH2  0   0.270   1.1719   2.7078   2.1711
 534  H62C  H  HCH2  0   0.233   1.7237   3.7464   0.8528
 534  H81C  H  HCH2  0   0.282   1.5180   1.5645  -2.5309
 534  H82C  H  HCH2  0   0.245   0.9862   0.4318  -1.2733
 534  H71C  H  HCH2  0   0.242  -0.3563   1.5153   0.7411
 534  H72C  H  HCH2  0   0.281  -0.6540   3.2582   0.6129
 534  H20   H  HCR6  0   0.284  -2.9535   1.4789  -0.0916
 534  H16   H  HCR6  0   0.289  -0.7915  -0.0310  -3.4846
 534  H17   H  HCR6  0   0.273  -1.7564  -2.2678  -3.0814
 534  H18   H  HCR6  0   0.269  -3.3111  -2.6366  -1.2291
 534  H22   H  HCR6  0   0.269  -3.5114  -2.8290   1.0793
 534  H24   H  HCR6  0   0.270  -5.1584   1.0848   0.5296
 534  H71N  H  HNH2  0   0.403  -6.7277  -2.3524   4.1338
 534  H72N  H  HNH2  0   0.403  -7.3713  -0.7635   3.9254

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
 534  C26  C25   single    1.528  0.020  1.528
 534  C25  C27   single    1.529  0.020  1.529
 534  C25  C12   single    1.510  0.020  1.510
 534  C12  C13   aromatic  1.391  0.020  1.391
 534  C12  C11   aromatic  1.395  0.020  1.395
 534  C13  C14   aromatic  1.388  0.020  1.388
 534  C14  C5    aromatic  1.392  0.020  1.392
 534  C11  C10   aromatic  1.384  0.020  1.384
 534  C10  C5    aromatic  1.396  0.020  1.396
 534  C5   C3    single    1.479  0.020  1.479
 534  C3   N1    aromatic  1.321  0.020  1.321
 534  C3   C4    aromatic  1.420  0.020  1.420
 534  N1   C2    aromatic  1.330  0.020  1.330
 534  C2   C1    aromatic  1.380  0.020  1.380
 534  C1   N2    aromatic  1.328  0.020  1.328
 534  N2   C4    aromatic  1.322  0.020  1.322
 534  C4   N3    single    1.380  0.020  1.380
 534  N3   C9    single    1.453  0.020  1.453
 534  N3   C6    single    1.446  0.020  1.446
 534  C9   C8    single    1.514  0.020  1.514
 534  C8   N4    single    1.466  0.020  1.466
 534  C6   C7    single    1.518  0.020  1.518
 534  C7   N4    single    1.466  0.020  1.466
 534  N4   S1    single    1.660  0.020  1.660
 534  S1   O1    double    1.453  0.020  1.453
 534  S1   O2    double    1.453  0.020  1.453
 534  S1   C15   single    1.774  0.020  1.774
 534  C15  C20   aromatic  1.388  0.020  1.388
 534  C15  C16   aromatic  1.389  0.020  1.389
 534  C20  C19   aromatic  1.395  0.020  1.395
 534  C16  C17   aromatic  1.386  0.020  1.386
 534  C17  C18   aromatic  1.386  0.020  1.386
 534  C18  C19   aromatic  1.397  0.020  1.397
 534  C19  C21   single    1.467  0.020  1.467
 534  C21  C22   aromatic  1.394  0.020  1.394
 534  C21  C24   aromatic  1.394  0.020  1.394
 534  C22  N5    aromatic  1.317  0.020  1.317
 534  N5   C23   aromatic  1.340  0.020  1.340
 534  C23  N7    single    1.339  0.020  1.339
 534  C23  N6    aromatic  1.340  0.020  1.340
 534  N6   C24   aromatic  1.317  0.020  1.317
 534  C26  H261  single    0.970  0.020  1.090
 534  C26  H262  single    0.970  0.020  1.090
 534  C26  H263  single    0.970  0.020  1.090
 534  C25  H25   single    0.970  0.020  1.090
 534  C27  H271  single    0.970  0.020  1.090
 534  C27  H272  single    0.970  0.020  1.090
 534  C27  H273  single    0.970  0.020  1.090
 534  C13  H13   single    0.930  0.020  1.080
 534  C11  H11   single    0.930  0.020  1.080
 534  C14  H14   single    0.930  0.020  1.080
 534  C10  H10   single    0.930  0.020  1.080
 534  C2   H2    single    0.930  0.020  1.080
 534  C1   H1    single    0.930  0.020  1.080
 534  C9   H91C  single    0.970  0.020  1.090
 534  C9   H92C  single    0.970  0.020  1.090
 534  C6   H61C  single    0.970  0.020  1.090
 534  C6   H62C  single    0.970  0.020  1.090
 534  C8   H81C  single    0.970  0.020  1.090
 534  C8   H82C  single    0.970  0.020  1.090
 534  C7   H71C  single    0.970  0.020  1.090
 534  C7   H72C  single    0.970  0.020  1.090
 534  C20  H20   single    0.930  0.020  1.080
 534  C16  H16   single    0.930  0.020  1.080
 534  C17  H17   single    0.930  0.020  1.080
 534  C18  H18   single    0.930  0.020  1.080
 534  C22  H22   single    0.930  0.020  1.080
 534  C24  H24   single    0.930  0.020  1.080
 534  N7   H71N  single    0.860  0.020  1.020
 534  N7   H72N  single    0.860  0.020  1.020

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
 534  H263  C26  H262  107.83  3.000
 534  H263  C26  H261  107.79  3.000
 534  H262  C26  H261  107.58  3.000
 534  H263  C26  C25   111.34  3.000
 534  H262  C26  C25   110.55  3.000
 534  H261  C26  C25   111.59  3.000
 534  H25   C25  C12   107.31  3.000
 534  H25   C25  C27   107.68  3.000
 534  C12   C25  C27   111.03  3.000
 534  H25   C25  C26   107.74  3.000
 534  C12   C25  C26   111.72  3.000
 534  C27   C25  C26   111.14  3.000
 534  H273  C27  H272  107.88  3.000
 534  H273  C27  H271  107.63  3.000
 534  H272  C27  H271  107.73  3.000
 534  H273  C27  C25   110.65  3.000
 534  H272  C27  C25   111.45  3.000
 534  H271  C27  C25   111.34  3.000
 534  C11   C12  C13   117.84  3.000
 534  C11   C12  C25   121.28  3.000
 534  C13   C12  C25   120.88  3.000
 534  H13   C13  C14   119.26  3.000
 534  H13   C13  C12   119.41  3.000
 534  C14   C13  C12   121.32  3.000
 534  H14   C14  C5    119.75  3.000
 534  H14   C14  C13   119.69  3.000
 534  C5    C14  C13   120.56  3.000
 534  H11   C11  C10   118.61  3.000
 534  H11   C11  C12   120.22  3.000
 534  C10   C11  C12   121.17  3.000
 534  H10   C10  C5    119.99  3.000
 534  H10   C10  C11   119.31  3.000
 534  C5    C10  C11   120.70  3.000
 534  C3    C5   C10   121.35  3.000
 534  C3    C5   C14   120.20  3.000
 534  C10   C5   C14   118.39  3.000
 534  C4    C3   N1    119.92  3.000
 534  C4    C3   C5    123.18  3.000
 534  N1    C3   C5    116.88  3.000
 534  C2    N1   C3    118.88  3.000
 534  H2    C2   C1    121.51  3.000
 534  H2    C2   N1    117.78  3.000
 534  C1    C2   N1    120.68  3.000
 534  H1    C1   N2    117.37  3.000
 534  H1    C1   C2    121.25  3.000
 534  N2    C1   C2    121.37  3.000
 534  C4    N2   C1    118.30  3.000
 534  N3    C4   N2    118.67  3.000
 534  N3    C4   C3    120.93  3.000
 534  N2    C4   C3    120.37  3.000
 534  C6    N3   C9    111.28  3.000
 534  C6    N3   C4    119.23  3.000
 534  C9    N3   C4    118.94  3.000
 534  H92C  C9   H91C  107.43  3.000
 534  H92C  C9   C8    108.34  3.000
 534  H91C  C9   C8    109.79  3.000
 534  H92C  C9   N3    110.98  3.000
 534  H91C  C9   N3    110.18  3.000
 534  C8    C9   N3    110.06  3.000
 534  H82C  C8   H81C  108.56  3.000
 534  H82C  C8   N4    111.25  3.000
 534  H81C  C8   N4    109.64  3.000
 534  H82C  C8   C9    109.06  3.000
 534  H81C  C8   C9    108.86  3.000
 534  N4    C8   C9    109.44  3.000
 534  H62C  C6   H61C  107.83  3.000
 534  H62C  C6   C7    110.05  3.000
 534  H61C  C6   C7    108.21  3.000
 534  H62C  C6   N3    112.10  3.000
 534  H61C  C6   N3    110.02  3.000
 534  C7    C6   N3    108.55  3.000
 534  H72C  C7   H71C  108.45  3.000
 534  H72C  C7   N4    109.52  3.000
 534  H71C  C7   N4    111.22  3.000
 534  H72C  C7   C6    109.05  3.000
 534  H71C  C7   C6    108.73  3.000
 534  N4    C7   C6    109.83  3.000
 534  S1    N4   C7    116.09  3.000
 534  S1    N4   C8    115.04  3.000
 534  C7    N4   C8    113.29  3.000
 534  C15   S1   O2    108.02  3.000
 534  C15   S1   O1    108.55  3.000
 534  O2    S1   O1    119.65  3.000
 534  C15   S1   N4    105.60  3.000
 534  O2    S1   N4    106.95  3.000
 534  O1    S1   N4    107.24  3.000
 534  C16   C15  C20   121.63  3.000
 534  C16   C15  S1    119.24  3.000
 534  C20   C15  S1    119.02  3.000
 534  H20   C20  C19   119.78  3.000
 534  H20   C20  C15   120.31  3.000
 534  C19   C20  C15   119.91  3.000
 534  H16   C16  C17   120.33  3.000
 534  H16   C16  C15   121.26  3.000
 534  C17   C16  C15   118.41  3.000
 534  H17   C17  C18   119.71  3.000
 534  H17   C17  C16   119.76  3.000
 534  C18   C17  C16   120.52  3.000
 534  H18   C18  C19   119.89  3.000
 534  H18   C18  C17   118.98  3.000
 534  C19   C18  C17   121.12  3.000
 534  C21   C19  C18   120.96  3.000
 534  C21   C19  C20   120.63  3.000
 534  C18   C19  C20   118.41  3.000
 534  C24   C21  C22   114.34  3.000
 534  C24   C21  C19   123.11  3.000
 534  C22   C21  C19   122.55  3.000
 534  H22   C22  N5    116.04  3.000
 534  H22   C22  C21   120.32  3.000
 534  N5    C22  C21   123.63  3.000
 534  C23   N5   C22   116.69  3.000
 534  N6    C23  N7    117.45  3.000
 534  N6    C23  N5    125.03  3.000
 534  N7    C23  N5    117.51  3.000
 534  H72N  N7   H71N  118.55  3.000
 534  H72N  N7   C23   120.15  3.000
 534  H71N  N7   C23   120.32  3.000
 534  C24   N6   C23   116.75  3.000
 534  H24   C24  N6    115.96  3.000
 534  H24   C24  C21   120.48  3.000
 534  N6    C24  C21   123.55  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
 534  CONST_01  C5    C14  C13  C12     0.00   0.0  0
 534  CONST_02  C5    C10  C11  C12     0.00   0.0  0
 534  CONST_03  C10   C11  C12  C13     0.00   0.0  0
 534  CONST_04  C10   C5   C14  C13     0.00   0.0  0
 534  CONST_05  C3    C5   C14  C13   180.00   0.0  0
 534  CONST_06  C11   C12  C13  C14     0.00   0.0  0
 534  CONST_07  C11   C10  C5   C14     0.00   0.0  0
 534  CONST_10  C3    C5   C10  C11   180.00   0.0  0
 534  CONST_13  C2    N1   C3   C5    180.00   0.0  0
 534  CONST_14  N2    C4   C3   C5    180.00   0.0  0
 534  CONST_15  C1    C2   N1   C3      0.00   0.0  0
 534  CONST_16  C1    N2   C4   C3      0.00   0.0  0
 534  CONST_17  N2    C4   C3   N1      0.00   0.0  0
 534  CONST_18  N2    C1   C2   N1      0.00   0.0  0
 534  CONST_19  C4    C3   N1   C2      0.00   0.0  0
 534  CONST_20  C4    N2   C1   C2      0.00   0.0  0
 534  CONST_21  C18   C19  C20  C15     0.00   0.0  0
 534  CONST_22  C21   C19  C20  C15   180.00   0.0  0
 534  CONST_23  C18   C17  C16  C15     0.00   0.0  0
 534  CONST_24  C17   C16  C15  C20     0.00   0.0  0
 534  CONST_25  C17   C18  C19  C20     0.00   0.0  0
 534  CONST_28  C19   C20  C15  C16     0.00   0.0  0
 534  CONST_29  C19   C18  C17  C16     0.00   0.0  0
 534  CONST_30  C21   C19  C18  C17   180.00   0.0  0
 534  CONST_33  N5    C22  C21  C19   180.00   0.0  0
 534  CONST_34  N6    C24  C21  C19   180.00   0.0  0
 534  CONST_35  C23   N5   C22  C21     0.00   0.0  0
 534  CONST_36  C23   N6   C24  C21     0.00   0.0  0
 534  CONST_37  N6    C24  C21  C22     0.00   0.0  0
 534  CONST_38  N6    C23  N5   C22     0.00   0.0  0
 534  CONST_39  C24   C21  C22  N5      0.00   0.0  0
 534  CONST_40  C24   N6   C23  N5      0.00   0.0  0
 534  CONST_41  N3    C4   C3   C5      0.00   0.0  0
 534  CONST_42  N3    C4   C3   N1    180.00   0.0  0
 534  CONST_43  N3    C4   N2   C1    180.00   0.0  0
 534  CONST_44  C14   C13  C12  C25   180.00   0.0  0
 534  CONST_45  C10   C11  C12  C25   180.00   0.0  0
 534  CONST_46  C19   C20  C15  S1    180.00   0.0  0
 534  CONST_47  C17   C16  C15  S1    180.00   0.0  0
 534  CONST_48  N7    C23  N5   C22   180.00   0.0  0
 534  CONST_49  C24   N6   C23  N7    180.00   0.0  0
 534  CONST_50  H14   C14  C13  C12   180.00   0.0  0
 534  CONST_51  H10   C10  C11  C12   180.00   0.0  0
 534  CONST_52  H11   C11  C12  C13   180.00   0.0  0
 534  CONST_53  H13   C13  C12  C11   180.00   0.0  0
 534  CONST_54  H2    C2   N1   C3    180.00   0.0  0
 534  CONST_55  H1    C1   C2   N1    180.00   0.0  0
 534  CONST_56  H17   C17  C16  C15   180.00   0.0  0
 534  CONST_57  H16   C16  C15  C20   180.00   0.0  0
 534  CONST_58  H18   C18  C19  C20   180.00   0.0  0
 534  CONST_59  H20   C20  C15  C16   180.00   0.0  0
 534  CONST_60  H22   C22  C21  C19     0.00   0.0  0
 534  CONST_61  H24   C24  C21  C19     0.00   0.0  0
 534  CONST_62  H71N  N7   C23  N5      0.00   0.0  0
 534  CONST_63  H72N  N7   C23  N5    180.00   0.0  0
 534  Var_01    C9    N3   C4   C3    -58.51  30.0  2
 534  Var_02    C8    C9   N3   C4    154.25  30.0  1
 534  Var_03    C7    C6   N3   C4   -153.93  30.0  1
 534  Var_04    N4    C8   C9   N3     55.31  30.0  1
 534  Var_05    N4    C7   C6   N3    -57.48  30.0  1
 534  Var_06    C7    N4   C8   C9    -53.95  30.0  1
 534  Var_07    C6    C7   N4   C8     55.44  30.0  1
 534  Var_08    C15   S1   N4   C8     64.56  30.0  3
 534  Var_09    C20   C15  S1   N4     86.17  30.0  2
 534  Var_10    C13   C12  C25  C26   121.82  30.0  2
 534  Var_11    H261  C26  C25  C12    65.28  30.0  3
 534  Var_12    H271  C27  C25  C12   -63.38  30.0  3

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
 534  plan-1  C25   0.020
 534  plan-1  C12   0.020
 534  plan-1  C13   0.020
 534  plan-1  C14   0.020
 534  plan-1  C11   0.020
 534  plan-1  C10   0.020
 534  plan-1  C5    0.020
 534  plan-1  C3    0.020
 534  plan-1  H13   0.020
 534  plan-1  H11   0.020
 534  plan-1  H14   0.020
 534  plan-1  H10   0.020
 534  plan-2  C5    0.020
 534  plan-2  C3    0.020
 534  plan-2  N1    0.020
 534  plan-2  C2    0.020
 534  plan-2  C1    0.020
 534  plan-2  N2    0.020
 534  plan-2  C4    0.020
 534  plan-2  N3    0.020
 534  plan-2  H2    0.020
 534  plan-2  H1    0.020
 534  plan-3  S1    0.020
 534  plan-3  C15   0.020
 534  plan-3  C20   0.020
 534  plan-3  C16   0.020
 534  plan-3  C17   0.020
 534  plan-3  C18   0.020
 534  plan-3  C19   0.020
 534  plan-3  C21   0.020
 534  plan-3  H20   0.020
 534  plan-3  H16   0.020
 534  plan-3  H17   0.020
 534  plan-3  H18   0.020
 534  plan-4  C19   0.020
 534  plan-4  C21   0.020
 534  plan-4  C22   0.020
 534  plan-4  N5    0.020
 534  plan-4  C23   0.020
 534  plan-4  N7    0.020
 534  plan-4  N6    0.020
 534  plan-4  C24   0.020
 534  plan-4  H22   0.020
 534  plan-4  H24   0.020
 534  plan-5  C23   0.020
 534  plan-5  N7    0.020
 534  plan-5  H71N  0.020
 534  plan-5  H72N  0.020

