# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:36:44 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
#
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
 4F5  4F5  N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide  ligand  64  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4F5
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
 4F5  C10  C  CH3   0  -0.790   6.7550  -3.8432   1.2595
 4F5  C12  C  CR16  0  -0.327   2.9535  -2.0936  -0.4912
 4F5  C13  C  CR16  0  -0.225   1.7583  -1.4482  -0.7696
 4F5  C14  C  CH1   0  -0.299  -0.1240   1.3177  -0.5904
 4F5  C15  C  C     0   0.556  -0.4702   2.3004   0.5420
 4F5  C17  C  CT    0   0.095  -1.2781   4.6486   0.8993
 4F5  O01  O  O     0  -0.452  -1.3078  -1.8694   0.5696
 4F5  C02  C  C     0   0.536  -1.2853  -0.7382   0.1288
 4F5  C04  C  CR6   0   0.284   1.0886  -0.7242   0.2023
 4F5  C05  C  CR16  0  -0.243   1.6206  -0.6554   1.4811
 4F5  C06  C  CR16  0  -0.357   2.8081  -1.2989   1.7728
 4F5  C07  C  CR6   0   0.385   3.4936  -2.0242   0.7943
 4F5  N08  N  NH1   0  -0.730   4.6821  -2.6401   1.1894
 4F5  C09  C  C     0   0.502   5.5740  -3.3602   0.4555
 4F5  O11  O  O     0  -0.466   5.4430  -3.5916  -0.7324
 4F5  N16  N  NH1   0  -0.637  -1.0005   3.4452   0.1025
 4F5  C18  C  CH3   0  -0.681  -1.8606   5.6722  -0.0727
 4F5  C19  C  CH3   0  -0.643  -2.3030   4.3528   1.9940
 4F5  C20  C  CH3   0  -0.641   0.0148   5.1997   1.5019
 4F5  O21  O  O     0  -0.468  -0.2521   2.0212   1.7091
 4F5  C22  C  CR5   0   0.172   1.2002   1.6783  -1.2024
 4F5  C23  C  CR15  0  -0.499   2.2676   2.1776  -0.5171
 4F5  S24  S  S2    0   0.238   3.6208   2.3995  -1.5336
 4F5  C25  C  CR15  0  -0.464   2.7669   1.8247  -2.9030
 4F5  C26  C  CR15  0  -0.199   1.4925   1.4776  -2.5817
 4F5  C27  C  CH2   0  -0.460  -2.5928  -0.0105  -0.1879
 4F5  N28  N  NR5   0  -0.383  -3.7091  -0.8778   0.0342
 4F5  C29  C  CR56  0   0.398  -4.1675  -1.8772  -0.7555
 4F5  C30  C  CR16  0  -0.293  -3.8287  -2.3329  -2.0305
 4F5  C31  C  CR16  0  -0.262  -4.5665  -3.3942  -2.5051
 4F5  C32  C  CR16  0  -0.269  -5.6016  -3.9858  -1.7482
 4F5  C33  C  CR16  0  -0.289  -5.9271  -3.5292  -0.4914
 4F5  C34  C  CR56  0   0.124  -5.1859  -2.4516   0.0054
 4F5  N35  N  N     0  -0.319  -5.2572  -1.7775   1.1925
 4F5  N36  N  N     0  -0.057  -4.3700  -0.8618   1.1888
 4F5  H1   H  HCH3  0   0.269   6.4287  -4.4255   2.1221
 4F5  H2   H  HCH3  0   0.268   7.4022  -4.4602   0.6426
 4F5  H3   H  HCH3  0   0.272   7.3331  -2.9986   1.6377
 4F5  H4   H  HCR6  0   0.281   3.4463  -2.6457  -1.2733
 4F5  H5   H  HCR6  0   0.257   1.3483  -1.5110  -1.7692
 4F5  H6   H  HCH1  0   0.301  -0.8699   1.4183  -1.3836
 4F5  H7   H  HCR6  0   0.264   1.1113  -0.0890   2.2474
 4F5  H8   H  HCR6  0   0.270   3.2100  -1.2383   2.7773
 4F5  H9   H  HNH1  0   0.418   4.9135  -2.5196   2.1644
 4F5  H10  H  HNH1  0   0.405  -1.1063   3.5443  -0.8960
 4F5  H11  H  HCH3  0   0.239  -1.1623   5.8958  -0.8820
 4F5  H12  H  HCH3  0   0.241  -2.7940   5.3167  -0.5137
 4F5  H13  H  HCH3  0   0.244  -2.0718   6.6037   0.4517
 4F5  H14  H  HCH3  0   0.228  -2.5864   5.2827   2.4901
 4F5  H15  H  HCH3  0   0.229  -3.2068   3.9100   1.5723
 4F5  H16  H  HCH3  0   0.241  -1.9078   3.6772   2.7498
 4F5  H17  H  HCH3  0   0.229   0.7580   5.3806   0.7237
 4F5  H18  H  HCH3  0   0.230  -0.1842   6.1473   2.0042
 4F5  H19  H  HCH3  0   0.239   0.4439   4.5175   2.2341
 4F5  H20  H  HCR5  0   0.293   2.3375   2.4042   0.5359
 4F5  H21  H  HCR5  0   0.298   3.2443   1.7826  -3.8696
 4F5  H22  H  HCR5  0   0.270   0.7791   1.0913  -3.2969
 4F5  H23  H  HCH2  0   0.325  -2.7221   0.8653   0.4490
 4F5  H24  H  HCH2  0   0.317  -2.6192   0.3379  -1.2218
 4F5  H25  H  HCR6  0   0.282  -3.0372  -1.8860  -2.6173
 4F5  H26  H  HCR6  0   0.270  -4.3481  -3.7894  -3.4882
 4F5  H27  H  HCR6  0   0.266  -6.1473  -4.8175  -2.1732
 4F5  H28  H  HCR6  0   0.273  -6.7186  -3.9820   0.0902
 4F5  N03  N  NT    0  -0.560  -0.1357  -0.0657  -0.1190

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
 4F5  C19  C17  single    1.529  0.020  1.529
 4F5  O21  C15  double    1.220  0.020  1.220
 4F5  C18  C17  single    1.527  0.020  1.527
 4F5  C17  C20  single    1.529  0.020  1.529
 4F5  C17  N16  single    1.470  0.020  1.470
 4F5  C32  C31  aromatic  1.412  0.020  1.412
 4F5  C32  C33  aromatic  1.376  0.020  1.376
 4F5  C15  N16  single    1.336  0.020  1.336
 4F5  C15  C14  single    1.539  0.020  1.539
 4F5  C31  C30  aromatic  1.377  0.020  1.377
 4F5  C33  C34  aromatic  1.399  0.020  1.399
 4F5  C30  C29  aromatic  1.396  0.020  1.396
 4F5  C34  C29  aromatic  1.395  0.020  1.395
 4F5  C34  N35  aromatic  1.367  0.020  1.367
 4F5  O01  C02  double    1.214  0.020  1.214
 4F5  C14  C22  single    1.503  0.020  1.503
 4F5  C14  N03  single    1.461  0.020  1.461
 4F5  C29  N28  aromatic  1.354  0.020  1.354
 4F5  N35  N36  aromatic  1.275  0.020  1.275
 4F5  C22  C23  aromatic  1.363  0.020  1.363
 4F5  C22  C26  aromatic  1.424  0.020  1.424
 4F5  C02  N03  single    1.355  0.020  1.355
 4F5  C02  C27  single    1.530  0.020  1.530
 4F5  C23  S24  aromatic  1.707  0.020  1.707
 4F5  N03  C04  single    1.427  0.020  1.427
 4F5  N28  N36  aromatic  1.330  0.020  1.330
 4F5  N28  C27  single    1.431  0.020  1.431
 4F5  C26  C25  aromatic  1.359  0.020  1.359
 4F5  S24  C25  aromatic  1.713  0.020  1.713
 4F5  C13  C04  aromatic  1.385  0.020  1.385
 4F5  C13  C12  aromatic  1.387  0.020  1.387
 4F5  C04  C05  aromatic  1.387  0.020  1.387
 4F5  C12  C07  aromatic  1.396  0.020  1.396
 4F5  C05  C06  aromatic  1.382  0.020  1.382
 4F5  C07  C06  aromatic  1.398  0.020  1.398
 4F5  C07  N08  single    1.396  0.020  1.396
 4F5  O11  C09  double    1.217  0.020  1.217
 4F5  C09  N08  single    1.361  0.020  1.361
 4F5  C09  C10  single    1.508  0.020  1.508
 4F5  C10  H1   single    0.970  0.020  1.090
 4F5  C10  H2   single    0.970  0.020  1.090
 4F5  C10  H3   single    0.970  0.020  1.090
 4F5  C12  H4   single    0.930  0.020  1.080
 4F5  C13  H5   single    0.930  0.020  1.080
 4F5  C14  H6   single    0.970  0.020  1.090
 4F5  C05  H7   single    0.930  0.020  1.080
 4F5  C06  H8   single    0.930  0.020  1.080
 4F5  N08  H9   single    0.860  0.020  1.020
 4F5  N16  H10  single    0.860  0.020  1.020
 4F5  C18  H11  single    0.970  0.020  1.090
 4F5  C18  H12  single    0.970  0.020  1.090
 4F5  C18  H13  single    0.970  0.020  1.090
 4F5  C19  H14  single    0.970  0.020  1.090
 4F5  C19  H15  single    0.970  0.020  1.090
 4F5  C19  H16  single    0.970  0.020  1.090
 4F5  C20  H17  single    0.970  0.020  1.090
 4F5  C20  H18  single    0.970  0.020  1.090
 4F5  C20  H19  single    0.970  0.020  1.090
 4F5  C23  H20  single    0.930  0.020  1.080
 4F5  C25  H21  single    0.930  0.020  1.080
 4F5  C26  H22  single    0.930  0.020  1.080
 4F5  C27  H23  single    0.970  0.020  1.090
 4F5  C27  H24  single    0.970  0.020  1.090
 4F5  C30  H25  single    0.930  0.020  1.080
 4F5  C31  H26  single    0.930  0.020  1.080
 4F5  C32  H27  single    0.930  0.020  1.080
 4F5  C33  H28  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
 4F5  H3   C10  H2   108.71  3.000
 4F5  H3   C10  H1   107.31  3.000
 4F5  H2   C10  H1   108.91  3.000
 4F5  H3   C10  C09  110.59  3.000
 4F5  H2   C10  C09  110.23  3.000
 4F5  H1   C10  C09  111.00  3.000
 4F5  H4   C12  C07  121.15  3.000
 4F5  H4   C12  C13  119.16  3.000
 4F5  C07  C12  C13  119.69  3.000
 4F5  H5   C13  C04  119.70  3.000
 4F5  H5   C13  C12  119.02  3.000
 4F5  C04  C13  C12  121.29  3.000
 4F5  H6   C14  C22  106.47  3.000
 4F5  H6   C14  N03  108.40  3.000
 4F5  C22  C14  N03  111.44  3.000
 4F5  H6   C14  C15  108.76  3.000
 4F5  N03  C14  C15  111.43  3.000
 4F5  C22  C14  C15  110.16  3.000
 4F5  O21  C15  N16  125.58  3.000
 4F5  N16  C15  C14  113.24  3.000
 4F5  O21  C15  C14  121.18  3.000
 4F5  C20  C17  C19  110.76  3.000
 4F5  C20  C17  C18  109.38  3.000
 4F5  C19  C17  C18  109.25  3.000
 4F5  C20  C17  N16  110.43  3.000
 4F5  C18  C17  N16  106.01  3.000
 4F5  C19  C17  N16  110.88  3.000
 4F5  C27  C02  N03  116.83  3.000
 4F5  C27  C02  O01  120.17  3.000
 4F5  N03  C02  O01  123.00  3.000
 4F5  C05  C04  N03  120.93  3.000
 4F5  C05  C04  C13  119.18  3.000
 4F5  N03  C04  C13  119.89  3.000
 4F5  H7   C05  C06  119.97  3.000
 4F5  H7   C05  C04  119.94  3.000
 4F5  C06  C05  C04  120.09  3.000
 4F5  H8   C06  C07  119.73  3.000
 4F5  H8   C06  C05  119.24  3.000
 4F5  C07  C06  C05  121.02  3.000
 4F5  N08  C07  C06  116.65  3.000
 4F5  N08  C07  C12  124.62  3.000
 4F5  C06  C07  C12  118.73  3.000
 4F5  H9   N08  C09  115.71  3.000
 4F5  H9   N08  C07  114.58  3.000
 4F5  C09  N08  C07  129.71  3.000
 4F5  O11  C09  N08  123.79  3.000
 4F5  N08  C09  C10  113.28  3.000
 4F5  O11  C09  C10  122.93  3.000
 4F5  H10  N16  C17  115.87  3.000
 4F5  H10  N16  C15  116.83  3.000
 4F5  C17  N16  C15  126.75  3.000
 4F5  H13  C18  H12  107.88  3.000
 4F5  H13  C18  H11  107.79  3.000
 4F5  H12  C18  H11  108.30  3.000
 4F5  H13  C18  C17  109.92  3.000
 4F5  H12  C18  C17  111.40  3.000
 4F5  H11  C18  C17  111.41  3.000
 4F5  H16  C19  H15  108.50  3.000
 4F5  H16  C19  H14  107.91  3.000
 4F5  H15  C19  H14  107.84  3.000
 4F5  H16  C19  C17  111.97  3.000
 4F5  H15  C19  C17  110.93  3.000
 4F5  H14  C19  C17  109.56  3.000
 4F5  H19  C20  H18  107.85  3.000
 4F5  H19  C20  H17  108.36  3.000
 4F5  H18  C20  H17  107.98  3.000
 4F5  H19  C20  C17  111.86  3.000
 4F5  H18  C20  C17  109.90  3.000
 4F5  H17  C20  C17  110.77  3.000
 4F5  C26  C22  C23  112.20  3.000
 4F5  C26  C22  C14  122.79  3.000
 4F5  C23  C22  C14  124.97  3.000
 4F5  H20  C23  S24  120.15  3.000
 4F5  H20  C23  C22  128.18  3.000
 4F5  S24  C23  C22  111.65  3.000
 4F5  C25  S24  C23   92.14  3.000
 4F5  H21  C25  C26  128.07  3.000
 4F5  H21  C25  S24  120.58  3.000
 4F5  C26  C25  S24  111.34  3.000
 4F5  H22  C26  C25  123.59  3.000
 4F5  H22  C26  C22  123.74  3.000
 4F5  C25  C26  C22  112.67  3.000
 4F5  H24  C27  H23  107.10  3.000
 4F5  H24  C27  N28  108.77  3.000
 4F5  H23  C27  N28  107.67  3.000
 4F5  H24  C27  C02  111.64  3.000
 4F5  H23  C27  C02  111.25  3.000
 4F5  N28  C27  C02  110.26  3.000
 4F5  N36  N28  C29  110.30  3.000
 4F5  N36  N28  C27  120.99  3.000
 4F5  C29  N28  C27  128.39  3.000
 4F5  C34  C29  C30  122.75  3.000
 4F5  C34  C29  N28  103.47  3.000
 4F5  C30  C29  N28  133.77  3.000
 4F5  H25  C30  C31  121.57  3.000
 4F5  H25  C30  C29  122.56  3.000
 4F5  C31  C30  C29  115.88  3.000
 4F5  H26  C31  C32  118.82  3.000
 4F5  H26  C31  C30  119.11  3.000
 4F5  C32  C31  C30  122.07  3.000
 4F5  H27  C32  C33  119.64  3.000
 4F5  H27  C32  C31  118.77  3.000
 4F5  C33  C32  C31  121.59  3.000
 4F5  H28  C33  C34  121.28  3.000
 4F5  H28  C33  C32  121.69  3.000
 4F5  C34  C33  C32  117.03  3.000
 4F5  N35  C34  C33  131.34  3.000
 4F5  N35  C34  C29  107.98  3.000
 4F5  C33  C34  C29  120.68  3.000
 4F5  N36  N35  C34  108.38  3.000
 4F5  N35  N36  N28  109.85  3.000
 4F5  C04  N03  C02  117.25  3.000
 4F5  C04  N03  C14  120.17  3.000
 4F5  C02  N03  C14  122.39  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
 4F5  CONST_01  C05  C04  C13  C12     0.00   0.0  0
 4F5  CONST_02  C05  C06  C07  C12     0.00   0.0  0
 4F5  CONST_03  C06  C05  C04  C13     0.00   0.0  0
 4F5  CONST_04  C06  C07  C12  C13     0.00   0.0  0
 4F5  CONST_05  C07  C12  C13  C04     0.00   0.0  0
 4F5  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 4F5  CONST_07  C25  S24  C23  C22     0.00   0.0  0
 4F5  CONST_08  S24  C25  C26  C22     0.00   0.0  0
 4F5  CONST_09  C25  C26  C22  C23     0.00   0.0  0
 4F5  CONST_10  C26  C25  S24  C23     0.00   0.0  0
 4F5  CONST_11  C26  C22  C23  S24     0.00   0.0  0
 4F5  CONST_12  C31  C30  C29  N28   180.00   0.0  0
 4F5  CONST_13  C33  C34  C29  N28   180.00   0.0  0
 4F5  CONST_14  N35  C34  C29  N28     0.00   0.0  0
 4F5  CONST_15  C34  N35  N36  N28     0.00   0.0  0
 4F5  CONST_16  C32  C31  C30  C29     0.00   0.0  0
 4F5  CONST_17  C32  C33  C34  C29     0.00   0.0  0
 4F5  CONST_18  N36  N35  C34  C29     0.00   0.0  0
 4F5  CONST_19  N35  N36  N28  C29     0.00   0.0  0
 4F5  CONST_20  C33  C32  C31  C30     0.00   0.0  0
 4F5  CONST_21  C33  C34  C29  C30     0.00   0.0  0
 4F5  CONST_22  N35  C34  C29  C30   180.00   0.0  0
 4F5  CONST_23  N36  N28  C29  C30   180.00   0.0  0
 4F5  CONST_24  C34  C33  C32  C31     0.00   0.0  0
 4F5  CONST_25  C34  C29  C30  C31     0.00   0.0  0
 4F5  CONST_26  N35  C34  C33  C32   180.00   0.0  0
 4F5  CONST_27  N36  N35  C34  C33   180.00   0.0  0
 4F5  CONST_28  N36  N28  C29  C34     0.00   0.0  0
 4F5  CONST_29  N03  C04  C13  C12   180.00   0.0  0
 4F5  CONST_30  N08  C07  C12  C13   180.00   0.0  0
 4F5  CONST_31  S24  C23  C22  C14   180.00   0.0  0
 4F5  CONST_32  C25  C26  C22  C14   180.00   0.0  0
 4F5  CONST_33  C06  C05  C04  N03   180.00   0.0  0
 4F5  CONST_34  N08  C07  C06  C05   180.00   0.0  0
 4F5  CONST_35  C30  C29  N28  C27     0.00   0.0  0
 4F5  CONST_36  C34  C29  N28  C27   180.00   0.0  0
 4F5  CONST_37  N35  N36  N28  C27   180.00   0.0  0
 4F5  CONST_38  H8   C06  C07  C12   180.00   0.0  0
 4F5  CONST_39  H7   C05  C04  C13   180.00   0.0  0
 4F5  CONST_40  H4   C12  C13  C04   180.00   0.0  0
 4F5  CONST_41  H5   C13  C04  C05   180.00   0.0  0
 4F5  CONST_42  H21  C25  C26  C22   180.00   0.0  0
 4F5  CONST_43  H22  C26  C22  C23   180.00   0.0  0
 4F5  CONST_44  H20  C23  S24  C25   180.00   0.0  0
 4F5  CONST_45  H25  C30  C29  N28     0.00   0.0  0
 4F5  CONST_46  H26  C31  C30  C29   180.00   0.0  0
 4F5  CONST_47  H28  C33  C34  C29   180.00   0.0  0
 4F5  CONST_48  H27  C32  C31  C30   180.00   0.0  0
 4F5  CONST_49  C09  N08  C07  C12     0.00   0.0  0
 4F5  CONST_54  C09  N08  C07  C06   180.00   0.0  0
 4F5  CONST_55  H9   N08  C07  C12   180.00   0.0  0
 4F5  CONST_56  C07  N08  C09  C10   180.00   0.0  0
 4F5  CONST_57  C04  N03  C02  O01     0.00   0.0  0
 4F5  CONST_58  C27  C02  N03  C04   180.00   0.0  0
 4F5  CONST_59  O11  C09  N08  C07     0.00   0.0  0
 4F5  CONST_60  C17  N16  C15  C14   180.00   0.0  0
 4F5  CONST_61  O01  C02  N03  C14   180.00   0.0  0
 4F5  CONST_62  C27  C02  N03  C14     0.00   0.0  0
 4F5  CONST_63  O21  C15  N16  C17     0.00   0.0  0
 4F5  CONST_64  H10  N16  C15  C14     0.00   0.0  0
 4F5  Var_01    C29  N28  C27  C02   -77.75  30.0  1
 4F5  Var_02    N28  C27  C02  O01    -3.51  30.0  3
 4F5  Var_03    C19  C17  N16  C15   -62.26  30.0  3
 4F5  Var_04    H1   C10  C09  N08    55.84  30.0  3
 4F5  Var_05    H14  C19  C17  N16  -172.97  30.0  3
 4F5  Var_06    H11  C18  C17  N16   -59.40  30.0  3
 4F5  Var_07    H17  C20  C17  N16    54.94  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
 4F5  chir_01  C14  C15  C22  N03  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
 4F5  plan-1  C14  0.020
 4F5  plan-1  C22  0.020
 4F5  plan-1  C23  0.020
 4F5  plan-1  S24  0.020
 4F5  plan-1  C25  0.020
 4F5  plan-1  C26  0.020
 4F5  plan-1  H20  0.020
 4F5  plan-1  H21  0.020
 4F5  plan-1  H22  0.020
 4F5  plan-2  C12  0.020
 4F5  plan-2  C13  0.020
 4F5  plan-2  C04  0.020
 4F5  plan-2  C05  0.020
 4F5  plan-2  C06  0.020
 4F5  plan-2  C07  0.020
 4F5  plan-2  N08  0.020
 4F5  plan-2  H4   0.020
 4F5  plan-2  H5   0.020
 4F5  plan-2  H7   0.020
 4F5  plan-2  H8   0.020
 4F5  plan-2  N03  0.020
 4F5  plan-3  C27  0.020
 4F5  plan-3  N28  0.020
 4F5  plan-3  C29  0.020
 4F5  plan-3  C30  0.020
 4F5  plan-3  C31  0.020
 4F5  plan-3  C32  0.020
 4F5  plan-3  C33  0.020
 4F5  plan-3  C34  0.020
 4F5  plan-3  N35  0.020
 4F5  plan-3  N36  0.020
 4F5  plan-3  H25  0.020
 4F5  plan-3  H26  0.020
 4F5  plan-3  H27  0.020
 4F5  plan-3  H28  0.020
 4F5  plan-4  C14  0.020
 4F5  plan-4  C15  0.020
 4F5  plan-4  C17  0.020
 4F5  plan-4  N16  0.020
 4F5  plan-4  O21  0.020
 4F5  plan-4  H10  0.020
 4F5  plan-5  C14  0.020
 4F5  plan-5  O01  0.020
 4F5  plan-5  C02  0.020
 4F5  plan-5  C04  0.020
 4F5  plan-5  C27  0.020
 4F5  plan-5  N03  0.020
 4F5  plan-6  C10  0.020
 4F5  plan-6  C07  0.020
 4F5  plan-6  N08  0.020
 4F5  plan-6  C09  0.020
 4F5  plan-6  O11  0.020
 4F5  plan-6  H9   0.020

