# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:28:37 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)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
 4CX  4CX  N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide  ligand  64  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CX
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
 4CX  N1   N  NH1   0  -0.755   -1.2768   1.8763  -0.1980
 4CX  C4   C  CR16  0  -0.219   -6.6942   0.3185   1.2509
 4CX  C5   C  CR16  0  -0.284   -5.5141   1.0409   1.1918
 4CX  C6   C  CR6   0   0.165   -4.9497   1.3870  -0.0324
 4CX  C7   C  CH2   0  -0.707   -3.6607   2.1463  -0.0881
 4CX  C8   C  C     0   0.564   -2.4583   1.2147  -0.0781
 4CX  C10  C  CR16  0  -0.292    0.3376   0.0102  -0.1538
 4CX  C13  C  CR6   0  -0.001    4.1020   0.0135  -0.3314
 4CX  C15  C  CR16  0  -0.304    5.9879  -0.8088  -1.5993
 4CX  C20  C  CH3   0  -0.653    7.1880  -3.9900  -1.2375
 4CX  C21  C  CR6   0  -0.017    6.0770  -0.8102   0.7784
 4CX  C22  C  CR16  0  -0.260    4.7954  -0.2622   0.8364
 4CX  C24  C  CR6   0  -0.242    2.3804   1.8873  -0.3377
 4CX  C26  C  CT    0   1.066    3.4663   2.9191  -0.4327
 4CX  C28  C  CR16  0  -0.217   -6.7694   0.2751  -1.1662
 4CX  C18  C  CH1   0  -0.235    8.0703  -3.2362  -0.2498
 4CX  C19  C  CH3   0  -0.656    9.5046  -3.7513  -0.3013
 4CX  C16  C  CR6   0   0.182    6.7018  -1.0973  -0.4422
 4CX  C23  C  CSP   0   0.012    6.7594  -1.0711   2.0054
 4CX  N2   N  NS    0  -0.248    7.3043  -1.2808   2.9993
 4CX  C14  C  CR16  0  -0.237    4.7142  -0.2654  -1.5503
 4CX  C12  C  CR6   0   0.089    2.7100   0.5295  -0.2819
 4CX  C25  C  CR16  0  -0.397    1.0579   2.2941  -0.3044
 4CX  F2   F  F     0  -0.311    4.1852   2.7840  -1.5556
 4CX  F3   F  F     0  -0.300    2.9899   4.1673  -0.4307
 4CX  F1   F  F     0  -0.310    4.3263   2.8331   0.5904
 4CX  C11  C  CR16  0  -0.273    1.6669  -0.3810  -0.1877
 4CX  C9   C  CR6   0   0.410    0.0194   1.3648  -0.2155
 4CX  O3   O  O     0  -0.446   -2.5605   0.0102   0.0302
 4CX  C27  C  CR16  0  -0.285   -5.5885   0.9981  -1.2057
 4CX  C3   C  CR6   0  -0.192   -7.3100  -0.0623   0.0665
 4CX  S    S  S     0   1.208   -8.8003  -1.0186   0.1289
 4CX  O1   O  OS    0  -0.672   -9.4767  -0.7483   1.3976
 4CX  O2   O  OS    0  -0.672   -9.5431  -0.8016  -1.1126
 4CX  C2   C  CH2   0  -0.589   -8.2138  -2.7113   0.1493
 4CX  C1   C  CH3   0  -0.672   -9.3762  -3.6868   0.1897
 4CX  H1   H  HNH1  0   0.427   -1.3402   2.8806  -0.2800
 4CX  H2   H  HCR6  0   0.284   -7.1231   0.0628   2.2104
 4CX  H3   H  HCR6  0   0.268   -5.0325   1.3422   2.1134
 4CX  H4   H  HCH2  0   0.309   -3.6188   2.7696  -0.9855
 4CX  H5   H  HCH2  0   0.313   -3.5770   2.8290   0.7623
 4CX  H6   H  HCR6  0   0.294   -0.4289  -0.7425  -0.0845
 4CX  H7   H  HCR6  0   0.266    6.4391  -1.0188  -2.5608
 4CX  H8   H  HCH2  0   0.255    8.7349  -1.2339   0.2011
 4CX  H9   H  HCH2  0   0.256    8.4811  -1.5347  -1.5055
 4CX  H10  H  HCH3  0   0.231    6.1371  -3.7135  -1.1469
 4CX  H11  H  HCH3  0   0.216    7.4962  -3.7939  -2.2676
 4CX  H12  H  HCH3  0   0.232    7.2576  -5.0659  -1.0707
 4CX  H13  H  HCR6  0   0.277    4.3449  -0.0566   1.7985
 4CX  H14  H  HCR6  0   0.284   -7.2561  -0.0146  -2.0878
 4CX  H15  H  HCH1  0   0.230    7.6825  -3.4131   0.7594
 4CX  H16  H  HCH3  0   0.228   10.1422  -3.2367   0.4197
 4CX  H17  H  HCH3  0   0.231    9.5471  -4.8183  -0.0784
 4CX  H18  H  HCH3  0   0.217    9.9351  -3.6022  -1.2943
 4CX  H19  H  HCR6  0   0.267    4.1873  -0.0653  -2.4743
 4CX  H20  H  HCR6  0   0.287    0.8097   3.3467  -0.3454
 4CX  H21  H  HCR6  0   0.267    1.8951  -1.4381  -0.1437
 4CX  H22  H  HCR6  0   0.268   -5.1642   1.2651  -2.1653
 4CX  H23  H  HCH2  0   0.299   -7.6025  -2.8409  -0.7445
 4CX  H24  H  HCH2  0   0.299   -7.5673  -2.8082   1.0223
 4CX  H25  H  HCH3  0   0.267   -8.9807  -4.7011   0.1989
 4CX  H26  H  HCH3  0   0.250   -9.9812  -3.5580   1.0854
 4CX  H27  H  HCH3  0   0.250  -10.0160  -3.5872  -0.6852
 4CX  C17  C  CH2   0  -0.522    8.0638  -1.7208  -0.5125

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
 4CX  N2   C23  triple    1.153  0.020  1.153
 4CX  F2   C26  single    1.340  0.020  1.340
 4CX  C23  C21  single    1.428  0.020  1.428
 4CX  F1   C26  single    1.339  0.020  1.339
 4CX  O2   S    double    1.463  0.020  1.463
 4CX  C26  F3   single    1.336  0.020  1.336
 4CX  C26  C24  single    1.501  0.020  1.501
 4CX  C1   C2   single    1.518  0.020  1.518
 4CX  C21  C22  aromatic  1.395  0.020  1.395
 4CX  C21  C16  aromatic  1.401  0.020  1.401
 4CX  C17  C16  single    1.500  0.020  1.500
 4CX  C17  C18  single    1.538  0.020  1.538
 4CX  C22  C13  aromatic  1.386  0.020  1.386
 4CX  C2   S    single    1.792  0.020  1.792
 4CX  C16  C15  aromatic  1.390  0.020  1.390
 4CX  S    O1   double    1.463  0.020  1.463
 4CX  S    C3   single    1.772  0.020  1.772
 4CX  C20  C18  single    1.524  0.020  1.524
 4CX  C24  C25  aromatic  1.384  0.020  1.384
 4CX  C24  C12  aromatic  1.398  0.020  1.398
 4CX  C13  C12  single    1.485  0.020  1.485
 4CX  C13  C14  aromatic  1.392  0.020  1.392
 4CX  C18  C19  single    1.525  0.020  1.525
 4CX  C15  C14  aromatic  1.386  0.020  1.386
 4CX  C28  C3   aromatic  1.388  0.020  1.388
 4CX  C28  C27  aromatic  1.385  0.020  1.385
 4CX  C25  C9   aromatic  1.396  0.020  1.396
 4CX  C12  C11  aromatic  1.388  0.020  1.388
 4CX  C3   C4   aromatic  1.388  0.020  1.388
 4CX  C27  C6   aromatic  1.391  0.020  1.391
 4CX  C9   N1   single    1.394  0.020  1.394
 4CX  C9   C10  aromatic  1.393  0.020  1.393
 4CX  C11  C10  aromatic  1.386  0.020  1.386
 4CX  C4   C5   aromatic  1.385  0.020  1.385
 4CX  N1   C8   single    1.359  0.020  1.359
 4CX  C6   C5   aromatic  1.392  0.020  1.392
 4CX  C6   C7   single    1.497  0.020  1.497
 4CX  C8   O3   double    1.214  0.020  1.214
 4CX  C8   C7   single    1.521  0.020  1.521
 4CX  N1   H1   single    0.860  0.020  1.020
 4CX  C4   H2   single    0.930  0.020  1.080
 4CX  C5   H3   single    0.930  0.020  1.080
 4CX  C7   H4   single    0.970  0.020  1.090
 4CX  C7   H5   single    0.970  0.020  1.090
 4CX  C10  H6   single    0.930  0.020  1.080
 4CX  C15  H7   single    0.930  0.020  1.080
 4CX  C17  H8   single    0.970  0.020  1.090
 4CX  C17  H9   single    0.970  0.020  1.090
 4CX  C20  H10  single    0.970  0.020  1.090
 4CX  C20  H11  single    0.970  0.020  1.090
 4CX  C20  H12  single    0.970  0.020  1.090
 4CX  C22  H13  single    0.930  0.020  1.080
 4CX  C28  H14  single    0.930  0.020  1.080
 4CX  C18  H15  single    0.970  0.020  1.090
 4CX  C19  H16  single    0.970  0.020  1.090
 4CX  C19  H17  single    0.970  0.020  1.090
 4CX  C19  H18  single    0.970  0.020  1.090
 4CX  C14  H19  single    0.930  0.020  1.080
 4CX  C25  H20  single    0.930  0.020  1.080
 4CX  C11  H21  single    0.930  0.020  1.080
 4CX  C27  H22  single    0.930  0.020  1.080
 4CX  C2   H23  single    0.970  0.020  1.090
 4CX  C2   H24  single    0.970  0.020  1.090
 4CX  C1   H25  single    0.970  0.020  1.090
 4CX  C1   H26  single    0.970  0.020  1.090
 4CX  C1   H27  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
 4CX  H1   N1   C9   114.99  3.000
 4CX  H1   N1   C8   115.89  3.000
 4CX  C9   N1   C8   129.11  3.000
 4CX  H2   C4   C3   121.07  3.000
 4CX  H2   C4   C5   119.94  3.000
 4CX  C3   C4   C5   118.99  3.000
 4CX  H3   C5   C6   119.94  3.000
 4CX  H3   C5   C4   119.20  3.000
 4CX  C6   C5   C4   120.85  3.000
 4CX  C27  C6   C7   120.38  3.000
 4CX  C7   C6   C5   120.54  3.000
 4CX  C27  C6   C5   119.08  3.000
 4CX  H5   C7   H4   106.22  3.000
 4CX  H5   C7   C8   108.47  3.000
 4CX  H4   C7   C8   108.92  3.000
 4CX  H5   C7   C6   110.70  3.000
 4CX  H4   C7   C6   110.65  3.000
 4CX  C8   C7   C6   111.70  3.000
 4CX  O3   C8   C7   122.81  3.000
 4CX  C7   C8   N1   112.85  3.000
 4CX  O3   C8   N1   124.34  3.000
 4CX  H6   C10  C9   121.34  3.000
 4CX  H6   C10  C11  119.15  3.000
 4CX  C9   C10  C11  119.51  3.000
 4CX  C12  C13  C14  120.72  3.000
 4CX  C14  C13  C22  118.55  3.000
 4CX  C12  C13  C22  120.66  3.000
 4CX  H7   C15  C14  119.38  3.000
 4CX  H7   C15  C16  119.02  3.000
 4CX  C14  C15  C16  121.61  3.000
 4CX  H12  C20  H11  107.64  3.000
 4CX  H12  C20  H10  107.39  3.000
 4CX  H11  C20  H10  107.74  3.000
 4CX  H12  C20  C18  110.59  3.000
 4CX  H11  C20  C18  111.03  3.000
 4CX  H10  C20  C18  112.25  3.000
 4CX  C23  C21  C16  119.88  3.000
 4CX  C16  C21  C22  121.76  3.000
 4CX  C23  C21  C22  118.36  3.000
 4CX  H13  C22  C21  119.61  3.000
 4CX  H13  C22  C13  120.20  3.000
 4CX  C21  C22  C13  120.18  3.000
 4CX  C25  C24  C12  120.64  3.000
 4CX  C12  C24  C26  119.97  3.000
 4CX  C25  C24  C26  119.39  3.000
 4CX  F1   C26  F3   106.73  3.000
 4CX  F3   C26  F2   106.66  3.000
 4CX  F1   C26  F2   106.80  3.000
 4CX  F3   C26  C24  112.60  3.000
 4CX  F1   C26  C24  111.84  3.000
 4CX  F2   C26  C24  111.83  3.000
 4CX  H14  C28  C3   121.09  3.000
 4CX  H14  C28  C27  119.94  3.000
 4CX  C3   C28  C27  118.97  3.000
 4CX  H15  C18  C19  108.03  3.000
 4CX  H15  C18  C20  108.19  3.000
 4CX  C19  C18  C20  110.83  3.000
 4CX  H15  C18  C17  108.36  3.000
 4CX  C19  C18  C17  109.33  3.000
 4CX  C20  C18  C17  111.98  3.000
 4CX  H18  C19  H17  107.69  3.000
 4CX  H18  C19  H16  107.82  3.000
 4CX  H17  C19  H16  107.67  3.000
 4CX  H18  C19  C18  110.81  3.000
 4CX  H17  C19  C18  111.11  3.000
 4CX  H16  C19  C18  111.59  3.000
 4CX  C21  C16  C17  122.08  3.000
 4CX  C17  C16  C15  120.92  3.000
 4CX  C21  C16  C15  116.99  3.000
 4CX  N2   C23  C21  180.00  3.000
 4CX  H19  C14  C15  119.33  3.000
 4CX  H19  C14  C13  119.75  3.000
 4CX  C15  C14  C13  120.91  3.000
 4CX  C11  C12  C24  117.56  3.000
 4CX  C11  C12  C13  118.60  3.000
 4CX  C24  C12  C13  123.84  3.000
 4CX  H20  C25  C9   118.63  3.000
 4CX  H20  C25  C24  120.27  3.000
 4CX  C9   C25  C24  121.10  3.000
 4CX  H21  C11  C12  119.02  3.000
 4CX  H21  C11  C10  118.48  3.000
 4CX  C12  C11  C10  122.50  3.000
 4CX  C25  C9   C10  118.69  3.000
 4CX  C10  C9   N1   124.68  3.000
 4CX  C25  C9   N1   116.63  3.000
 4CX  H22  C27  C28  119.21  3.000
 4CX  H22  C27  C6   119.91  3.000
 4CX  C28  C27  C6   120.88  3.000
 4CX  S    C3   C28  119.35  3.000
 4CX  C28  C3   C4   121.23  3.000
 4CX  S    C3   C4   119.41  3.000
 4CX  C2   S    O2   108.43  3.000
 4CX  C2   S    O1   108.43  3.000
 4CX  O2   S    O1   118.28  3.000
 4CX  O1   S    C3   108.64  3.000
 4CX  C2   S    C3   103.59  3.000
 4CX  O2   S    C3   108.48  3.000
 4CX  H24  C2   H23  108.26  3.000
 4CX  H24  C2   C1   112.06  3.000
 4CX  H23  C2   C1   112.00  3.000
 4CX  H24  C2   S    106.68  3.000
 4CX  H23  C2   S    106.65  3.000
 4CX  C1   C2   S    110.90  3.000
 4CX  H27  C1   H26  108.89  3.000
 4CX  H27  C1   H25  107.80  3.000
 4CX  H26  C1   H25  107.76  3.000
 4CX  H27  C1   C2   111.72  3.000
 4CX  H26  C1   C2   111.80  3.000
 4CX  H25  C1   C2   108.71  3.000
 4CX  H9   C17  H8   106.41  3.000
 4CX  H9   C17  C16  108.57  3.000
 4CX  H8   C17  C16  109.97  3.000
 4CX  H9   C17  C18  108.74  3.000
 4CX  H8   C17  C18  108.94  3.000
 4CX  C16  C17  C18  113.93  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
 4CX  CONST_01  C27  C28  C3   C4      0.00   0.0  0
 4CX  CONST_02  C27  C6   C5   C4      0.00   0.0  0
 4CX  CONST_03  C28  C3   C4   C5      0.00   0.0  0
 4CX  CONST_04  C28  C27  C6   C5      0.00   0.0  0
 4CX  CONST_05  C3   C28  C27  C6      0.00   0.0  0
 4CX  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 4CX  CONST_07  C24  C25  C9   C10     0.00   0.0  0
 4CX  CONST_08  C24  C12  C11  C10     0.00   0.0  0
 4CX  CONST_09  C13  C12  C11  C10   180.00   0.0  0
 4CX  CONST_10  C16  C21  C22  C13     0.00   0.0  0
 4CX  CONST_11  C25  C24  C12  C13   180.00   0.0  0
 4CX  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 4CX  CONST_13  C22  C21  C16  C15     0.00   0.0  0
 4CX  CONST_14  C22  C13  C14  C15     0.00   0.0  0
 4CX  CONST_15  C12  C13  C14  C15   180.00   0.0  0
 4CX  CONST_16  C12  C13  C22  C21   180.00   0.0  0
 4CX  CONST_17  C14  C13  C22  C21     0.00   0.0  0
 4CX  CONST_18  C14  C15  C16  C21     0.00   0.0  0
 4CX  CONST_23  C9   C25  C24  C12     0.00   0.0  0
 4CX  CONST_24  C9   C10  C11  C12     0.00   0.0  0
 4CX  CONST_25  C11  C12  C24  C25     0.00   0.0  0
 4CX  CONST_26  C11  C10  C9   C25     0.00   0.0  0
 4CX  CONST_27  C24  C25  C9   N1    180.00   0.0  0
 4CX  CONST_28  C11  C10  C9   N1    180.00   0.0  0
 4CX  CONST_29  C7   C6   C5   C4    180.00   0.0  0
 4CX  CONST_30  S    C3   C4   C5    180.00   0.0  0
 4CX  CONST_31  C28  C27  C6   C7    180.00   0.0  0
 4CX  CONST_32  C23  C21  C22  C13   180.00   0.0  0
 4CX  CONST_33  C26  C24  C12  C13     0.00   0.0  0
 4CX  CONST_34  C23  C21  C16  C15   180.00   0.0  0
 4CX  CONST_35  C22  C21  C16  C17   180.00   0.0  0
 4CX  CONST_36  C14  C15  C16  C17   180.00   0.0  0
 4CX  CONST_37  C9   C25  C24  C26   180.00   0.0  0
 4CX  CONST_38  C11  C12  C24  C26   180.00   0.0  0
 4CX  CONST_39  S    C3   C28  C27   180.00   0.0  0
 4CX  CONST_40  H14  C28  C3   C4    180.00   0.0  0
 4CX  CONST_41  H22  C27  C6   C5    180.00   0.0  0
 4CX  CONST_42  H2   C4   C5   C6    180.00   0.0  0
 4CX  CONST_43  H20  C25  C9   C10   180.00   0.0  0
 4CX  CONST_44  H21  C11  C12  C13     0.00   0.0  0
 4CX  CONST_45  H7   C15  C14  C13   180.00   0.0  0
 4CX  CONST_46  H19  C14  C13  C22   180.00   0.0  0
 4CX  CONST_47  H13  C22  C21  C16   180.00   0.0  0
 4CX  CONST_48  H6   C10  C11  C12   180.00   0.0  0
 4CX  CONST_49  H3   C5   C6   C27   180.00   0.0  0
 4CX  CONST_50  C25  C9   N1   C8    180.00   0.0  0
 4CX  CONST_51  C10  C9   N1   C8      0.00   0.0  0
 4CX  CONST_52  H1   N1   C9   C10   180.00   0.0  0
 4CX  CONST_53  C9   N1   C8   C7    180.00   0.0  0
 4CX  CONST_54  O3   C8   N1   C9      0.00   0.0  0
 4CX  Var_01    O2   S    C3   C4    155.69  30.0  2
 4CX  Var_02    C8   C7   C6   C5     88.18  30.0  2
 4CX  Var_03    C18  C17  C16  C15  -100.33  30.0  2
 4CX  Var_04    F2   C26  C24  C12    62.07  30.0  3
 4CX  Var_05    C6   C7   C8   N1    176.80  30.0  3
 4CX  Var_06    C16  C17  C18  C20    58.60  30.0  1
 4CX  Var_07    C1   C2   S    C3   -179.46  30.0  2
 4CX  Var_08    H10  C20  C18  C17   -63.61  30.0  3
 4CX  Var_09    H16  C19  C18  C17    57.53  30.0  3
 4CX  Var_10    H25  C1   C2   S     179.88  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
 4CX  plan-1  C13  0.020
 4CX  plan-1  C15  0.020
 4CX  plan-1  C21  0.020
 4CX  plan-1  C22  0.020
 4CX  plan-1  C16  0.020
 4CX  plan-1  C23  0.020
 4CX  plan-1  N2   0.020
 4CX  plan-1  C14  0.020
 4CX  plan-1  C12  0.020
 4CX  plan-1  H7   0.020
 4CX  plan-1  H13  0.020
 4CX  plan-1  H19  0.020
 4CX  plan-1  C17  0.020
 4CX  plan-2  N1   0.020
 4CX  plan-2  C10  0.020
 4CX  plan-2  C13  0.020
 4CX  plan-2  C24  0.020
 4CX  plan-2  C26  0.020
 4CX  plan-2  C12  0.020
 4CX  plan-2  C25  0.020
 4CX  plan-2  C11  0.020
 4CX  plan-2  C9   0.020
 4CX  plan-2  H6   0.020
 4CX  plan-2  H20  0.020
 4CX  plan-2  H21  0.020
 4CX  plan-3  C4   0.020
 4CX  plan-3  C5   0.020
 4CX  plan-3  C6   0.020
 4CX  plan-3  C7   0.020
 4CX  plan-3  C28  0.020
 4CX  plan-3  C27  0.020
 4CX  plan-3  C3   0.020
 4CX  plan-3  S    0.020
 4CX  plan-3  H2   0.020
 4CX  plan-3  H3   0.020
 4CX  plan-3  H14  0.020
 4CX  plan-3  H22  0.020
 4CX  plan-4  N1   0.020
 4CX  plan-4  C7   0.020
 4CX  plan-4  C8   0.020
 4CX  plan-4  C9   0.020
 4CX  plan-4  O3   0.020
 4CX  plan-4  H1   0.020

