# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:34:12 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(c1)c2n(CCC(O)=O)c3ccc(cc3c2c4c(C)[nH]nc4C)C5CC5
#
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
 L96  L96  '3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid'  ligand  64  34  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L96
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
 L96  O1   O  O      0  -0.607   1.6217   4.8601   0.6973
 L96  C24  C  C      0   0.419   1.0800   4.3138   1.6786
 L96  O2   O  OC    -1  -0.624   1.1160   4.7043   2.8623
 L96  C23  C  CH2    0  -0.591   0.2747   3.0293   1.4157
 L96  C22  C  CH2    0  -0.318   0.3344   2.5377  -0.0228
 L96  N2   N  NR5    0  -0.575  -0.4276   1.3145  -0.2150
 L96  C12  C  CR5    0   0.303   0.0003   0.0424   0.0897
 L96  C5   C  CR5    0  -0.039  -1.0693  -0.8237   0.1176
 L96  C2   C  CR5    0  -0.237  -1.0226  -2.2577   0.3705
 L96  C1   C  CR5    0   0.364  -0.2649  -3.2125  -0.2845
 L96  C    C  CH3    0  -0.747   0.6977  -3.0990  -1.4097
 L96  N1   N  NR15   0  -0.490  -0.5324  -4.3758   0.3325
 L96  N    N  N      0  -0.302  -1.3996  -4.2602   1.3376
 L96  C3   C  CR5    0   0.209  -1.7092  -2.9770   1.3785
 L96  C4   C  CH3    0  -0.752  -2.6434  -2.4345   2.4041
 L96  C6   C  CR5    0   0.106  -2.2286  -0.0384  -0.1745
 L96  C7   C  C1     0  -0.496  -3.5863  -0.3414  -0.3192
 L96  C8   C  C      0   0.214  -4.4948   0.6667  -0.5947
 L96  C25  C  CH1    0  -0.365  -5.9359   0.3322  -0.7330
 L96  C26  C  CH2    0  -0.479  -6.8304   1.0718  -1.6899
 L96  C27  C  CH2    0  -0.479  -7.0090   1.2536  -0.2188
 L96  C9   C  C1     0  -0.376  -4.0300   1.9915  -0.7324
 L96  C10  C  C1     0  -0.303  -2.6930   2.3169  -0.6173
 L96  C11  C  CR5    0   0.319  -1.7911   1.2872  -0.3525
 L96  C13  C  CR6    0   0.032   1.4111  -0.2883   0.3201
 L96  C14  C  CR16   0  -0.301   1.7825  -0.9441   1.4944
 L96  C15  C  CR16   0  -0.232   3.1055  -1.3011   1.6830
 L96  C16  C  CR16   0  -0.387   4.0740  -1.0189   0.7266
 L96  C17  C  CR6    0   0.415   3.7078  -0.3642  -0.4483
 L96  C18  C  CR16   0  -0.403   2.3728  -0.0080  -0.6431
 L96  O    O  O2     0  -0.487   4.5523  -0.0269  -1.4416
 L96  C19  C  CH1    0  -0.002   5.9068  -0.4875  -1.4342
 L96  C20  C  CH3    0  -0.679   5.9850  -1.9569  -1.8131
 L96  C21  C  CH3    0  -0.664   6.6600   0.3918  -2.4124
 L96  H2   H  HCH2   0   0.234   0.6318   2.2405   2.0860
 L96  H3   H  HCH2   0   0.237  -0.7678   3.2061   1.7019
 L96  H4   H  HCH2   0   0.251  -0.0586   3.2885  -0.7080
 L96  H5   H  HCH2   0   0.258   1.3641   2.3599  -0.3239
 L96  H6   H  HCH3   0   0.256   1.6948  -2.8339  -1.0519
 L96  H7   H  HCH3   0   0.255   0.7752  -4.0339  -1.9648
 L96  H8   H  HCH3   0   0.251   0.3859  -2.3182  -2.1021
 L96  H9   H  HNR5   0   0.408  -0.1465  -5.2789   0.1093
 L96  H10  H  HCH3   0   0.241  -3.6293  -2.2208   1.9884
 L96  H11  H  HCH3   0   0.245  -2.7746  -3.1411   3.2225
 L96  H12  H  HCH3   0   0.239  -2.2655  -1.4984   2.8171
 L96  H13  H  H      0   0.229  -3.9302  -1.3649  -0.2145
 L96  H14  H  HCH1   0   0.255  -6.1474  -0.7264  -0.6263
 L96  H15  H  HCH2   0   0.249  -6.3989   1.8870  -2.2584
 L96  H16  H  HCH2   0   0.257  -7.5708   0.4974  -2.2318
 L96  H17  H  HCH2   0   0.256  -7.8721   0.8046   0.2558
 L96  H18  H  HCH2   0   0.249  -6.6977   2.1922   0.2242
 L96  H19  H  H      0   0.242  -4.7363   2.7881  -0.9353
 L96  H20  H  H      0   0.258  -2.3698   3.3435  -0.7354
 L96  H21  H  HCR6   0   0.244   1.0388  -1.1670   2.2471
 L96  H22  H  HCR6   0   0.259   3.4022  -1.8072   2.5925
 L96  H23  H  HCR6   0   0.277   5.0954  -1.3147   0.9205
 L96  H24  H  HCR6   0   0.260   2.0875   0.4679  -1.5740
 L96  H25  H  HCH1   0   0.229   6.3376  -0.3382  -0.4383
 L96  H26  H  HCH3   0   0.238   7.0225  -2.2906  -1.7784
 L96  H27  H  HCH3   0   0.241   5.4142  -2.5936  -1.1369
 L96  H28  H  HCH3   0   0.232   5.6135  -2.1161  -2.8265
 L96  H29  H  HCH3   0   0.240   6.6084   1.4419  -2.1240
 L96  H30  H  HCH3   0   0.234   7.7103   0.1023  -2.4325
 L96  H31  H  HCH3   0   0.229   6.2643   0.2899  -3.4244

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
 L96  C16  C15  aromatic  1.390  0.020  1.390
 L96  C16  C17  aromatic  1.394  0.020  1.394
 L96  C15  C14  aromatic  1.383  0.020  1.383
 L96  O    C17  single    1.347  0.020  1.347
 L96  O    C19  single    1.431  0.020  1.431
 L96  C17  C18  aromatic  1.395  0.020  1.395
 L96  C21  C19  single    1.516  0.020  1.516
 L96  O1   C24  deloc     1.247  0.020  1.247
 L96  C20  C19  single    1.520  0.020  1.520
 L96  C14  C13  aromatic  1.395  0.020  1.395
 L96  C18  C13  aromatic  1.390  0.020  1.390
 L96  C24  O2   deloc     1.247  0.020  1.247
 L96  C24  C23  single    1.539  0.020  1.539
 L96  C13  C12  single    1.467  0.020  1.467
 L96  C23  C22  single    1.521  0.020  1.521
 L96  C22  N2   single    1.454  0.020  1.454
 L96  C12  N2   aromatic  1.376  0.020  1.376
 L96  C12  C5   aromatic  1.377  0.020  1.377
 L96  N2   C11  aromatic  1.371  0.020  1.371
 L96  C    C1   single    1.485  0.020  1.485
 L96  N1   C1   aromatic  1.344  0.020  1.344
 L96  N1   N    aromatic  1.333  0.020  1.333
 L96  C1   C2   aromatic  1.384  0.020  1.384
 L96  N    C3   aromatic  1.321  0.020  1.321
 L96  C2   C3   aromatic  1.416  0.020  1.416
 L96  C2   C5   single    1.457  0.020  1.457
 L96  C3   C4   single    1.490  0.020  1.490
 L96  C5   C6   aromatic  1.430  0.020  1.430
 L96  C11  C6   aromatic  1.407  0.020  1.407
 L96  C11  C10  aromatic  1.394  0.020  1.394
 L96  C6   C7   aromatic  1.399  0.020  1.399
 L96  C10  C9   aromatic  1.381  0.020  1.381
 L96  C7   C8   aromatic  1.385  0.020  1.385
 L96  C9   C8   aromatic  1.411  0.020  1.411
 L96  C8   C25  single    1.486  0.020  1.486
 L96  C25  C26  single    1.504  0.020  1.504
 L96  C25  C27  single    1.505  0.020  1.505
 L96  C26  C27  single    1.493  0.020  1.493
 L96  C23  H2   single    0.970  0.020  1.090
 L96  C23  H3   single    0.970  0.020  1.090
 L96  C22  H4   single    0.970  0.020  1.090
 L96  C22  H5   single    0.970  0.020  1.090
 L96  C    H6   single    0.970  0.020  1.090
 L96  C    H7   single    0.970  0.020  1.090
 L96  C    H8   single    0.970  0.020  1.090
 L96  N1   H9   single    0.860  0.020  1.020
 L96  C4   H10  single    0.970  0.020  1.090
 L96  C4   H11  single    0.970  0.020  1.090
 L96  C4   H12  single    0.970  0.020  1.090
 L96  C7   H13  single    0.930  0.020  1.080
 L96  C25  H14  single    0.970  0.020  1.090
 L96  C26  H15  single    0.970  0.020  1.090
 L96  C26  H16  single    0.970  0.020  1.090
 L96  C27  H17  single    0.970  0.020  1.090
 L96  C27  H18  single    0.970  0.020  1.090
 L96  C9   H19  single    0.930  0.020  1.080
 L96  C10  H20  single    0.930  0.020  1.080
 L96  C14  H21  single    0.930  0.020  1.080
 L96  C15  H22  single    0.930  0.020  1.080
 L96  C16  H23  single    0.930  0.020  1.080
 L96  C18  H24  single    0.930  0.020  1.080
 L96  C19  H25  single    0.970  0.020  1.090
 L96  C20  H26  single    0.970  0.020  1.090
 L96  C20  H27  single    0.970  0.020  1.090
 L96  C20  H28  single    0.970  0.020  1.090
 L96  C21  H29  single    0.970  0.020  1.090
 L96  C21  H30  single    0.970  0.020  1.090
 L96  C21  H31  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
 L96  C23  C24  O2   116.02  3.000
 L96  C23  C24  O1   117.30  3.000
 L96  O2   C24  O1   126.68  3.000
 L96  H3   C23  H2   105.47  3.000
 L96  H3   C23  C22  109.67  3.000
 L96  H2   C23  C22  109.47  3.000
 L96  H3   C23  C24  108.58  3.000
 L96  H2   C23  C24  109.03  3.000
 L96  C22  C23  C24  114.25  3.000
 L96  H5   C22  H4   106.26  3.000
 L96  H5   C22  N2   108.79  3.000
 L96  H4   C22  N2   107.91  3.000
 L96  H5   C22  C23  110.60  3.000
 L96  H4   C22  C23  110.96  3.000
 L96  N2   C22  C23  112.10  3.000
 L96  C11  N2   C12  108.24  3.000
 L96  C11  N2   C22  123.46  3.000
 L96  C12  N2   C22  125.84  3.000
 L96  C13  C12  C5   127.02  3.000
 L96  C5   C12  N2   110.15  3.000
 L96  C13  C12  N2   122.82  3.000
 L96  C6   C5   C2   127.00  3.000
 L96  C6   C5   C12  106.27  3.000
 L96  C2   C5   C12  126.72  3.000
 L96  C3   C2   C1   104.60  3.000
 L96  C3   C2   C5   127.45  3.000
 L96  C1   C2   C5   127.92  3.000
 L96  N1   C1   C    122.90  3.000
 L96  N1   C1   C2   105.72  3.000
 L96  C    C1   C2   131.37  3.000
 L96  H8   C    H7   108.15  3.000
 L96  H8   C    H6   107.20  3.000
 L96  H7   C    H6   108.07  3.000
 L96  H8   C    C1   110.54  3.000
 L96  H7   C    C1   111.49  3.000
 L96  H6   C    C1   111.23  3.000
 L96  H9   N1   N    119.63  3.000
 L96  H9   N1   C1   126.74  3.000
 L96  N    N1   C1   113.63  3.000
 L96  C3   N    N1   105.08  3.000
 L96  C4   C3   N    121.48  3.000
 L96  C4   C3   C2   127.53  3.000
 L96  N    C3   C2   110.97  3.000
 L96  H12  C4   H11  108.30  3.000
 L96  H12  C4   H10  106.81  3.000
 L96  H11  C4   H10  107.73  3.000
 L96  H12  C4   C3   110.85  3.000
 L96  H11  C4   C3   110.89  3.000
 L96  H10  C4   C3   112.07  3.000
 L96  C11  C6   C7   119.53  3.000
 L96  C7   C6   C5   133.55  3.000
 L96  C11  C6   C5   106.92  3.000
 L96  H13  C7   C8   119.88  3.000
 L96  H13  C7   C6   120.14  3.000
 L96  C8   C7   C6   119.98  3.000
 L96  C9   C8   C25  121.46  3.000
 L96  C25  C8   C7   119.40  3.000
 L96  C9   C8   C7   119.14  3.000
 L96  H14  C25  C27  115.14  3.000
 L96  H14  C25  C26  115.24  3.000
 L96  C27  C25  C26   59.49  3.000
 L96  H14  C25  C8   113.55  3.000
 L96  C27  C25  C8   121.46  3.000
 L96  C26  C25  C8   121.69  3.000
 L96  H16  C26  H15  114.14  3.000
 L96  H16  C26  C27  118.42  3.000
 L96  H15  C26  C27  118.23  3.000
 L96  H16  C26  C25  117.67  3.000
 L96  H15  C26  C25  117.83  3.000
 L96  C27  C26  C25   60.28  3.000
 L96  H18  C27  H17  114.14  3.000
 L96  H18  C27  C26  118.30  3.000
 L96  H17  C27  C26  118.48  3.000
 L96  H18  C27  C25  117.72  3.000
 L96  H17  C27  C25  117.67  3.000
 L96  C26  C27  C25   60.23  3.000
 L96  H19  C9   C10  118.26  3.000
 L96  H19  C9   C8   119.59  3.000
 L96  C10  C9   C8   122.15  3.000
 L96  H20  C10  C11  121.86  3.000
 L96  H20  C10  C9   120.23  3.000
 L96  C11  C10  C9   117.92  3.000
 L96  C10  C11  C6   121.24  3.000
 L96  C10  C11  N2   130.38  3.000
 L96  C6   C11  N2   108.38  3.000
 L96  C18  C13  C14  119.60  3.000
 L96  C18  C13  C12  120.74  3.000
 L96  C14  C13  C12  119.60  3.000
 L96  H21  C14  C15  120.64  3.000
 L96  H21  C14  C13  119.98  3.000
 L96  C15  C14  C13  119.39  3.000
 L96  H22  C15  C16  118.82  3.000
 L96  H22  C15  C14  119.84  3.000
 L96  C16  C15  C14  121.34  3.000
 L96  H23  C16  C17  121.86  3.000
 L96  H23  C16  C15  118.65  3.000
 L96  C17  C16  C15  119.49  3.000
 L96  O    C17  C18  115.66  3.000
 L96  C18  C17  C16  119.27  3.000
 L96  O    C17  C16  125.07  3.000
 L96  H24  C18  C17  118.94  3.000
 L96  H24  C18  C13  120.12  3.000
 L96  C17  C18  C13  120.92  3.000
 L96  C19  O    C17  120.61  3.000
 L96  H25  C19  C21  108.20  3.000
 L96  H25  C19  C20  109.77  3.000
 L96  C21  C19  C20  111.99  3.000
 L96  H25  C19  O    109.46  3.000
 L96  C20  C19  O    111.02  3.000
 L96  C21  C19  O    106.28  3.000
 L96  H28  C20  H27  108.22  3.000
 L96  H28  C20  H26  107.99  3.000
 L96  H27  C20  H26  107.44  3.000
 L96  H28  C20  C19  110.80  3.000
 L96  H27  C20  C19  112.53  3.000
 L96  H26  C20  C19  109.69  3.000
 L96  H31  C21  H30  107.92  3.000
 L96  H31  C21  H29  108.55  3.000
 L96  H30  C21  H29  107.84  3.000
 L96  H31  C21  C19  111.35  3.000
 L96  H30  C21  C19  109.67  3.000
 L96  H29  C21  C19  111.38  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
 L96  CONST_03  C2   C5   C12  N2    180.00   0.0  0
 L96  CONST_04  C6   C5   C12  N2      0.00   0.0  0
 L96  CONST_05  C5   C6   C11  N2      0.00   0.0  0
 L96  CONST_06  C7   C6   C11  N2    180.00   0.0  0
 L96  CONST_07  C9   C10  C11  N2    180.00   0.0  0
 L96  CONST_08  C15  C14  C13  C12   180.00   0.0  0
 L96  CONST_09  C17  C18  C13  C12   180.00   0.0  0
 L96  CONST_10  C6   C11  N2   C12     0.00   0.0  0
 L96  CONST_11  C10  C11  N2   C12   180.00   0.0  0
 L96  CONST_14  C11  C6   C5   C12     0.00   0.0  0
 L96  CONST_15  C7   C6   C5   C12   180.00   0.0  0
 L96  CONST_18  C11  N2   C12  C5      0.00   0.0  0
 L96  CONST_19  N1   C1   C2   C5    180.00   0.0  0
 L96  CONST_20  N    C3   C2   C5    180.00   0.0  0
 L96  CONST_21  C10  C11  C6   C5    180.00   0.0  0
 L96  CONST_22  C8   C7   C6   C5    180.00   0.0  0
 L96  CONST_23  N    N1   C1   C2      0.00   0.0  0
 L96  CONST_24  N1   N    C3   C2      0.00   0.0  0
 L96  CONST_25  C13  C12  C5   C2      0.00   0.0  0
 L96  CONST_26  C11  C6   C5   C2    180.00   0.0  0
 L96  CONST_27  C7   C6   C5   C2      0.00   0.0  0
 L96  CONST_28  C3   N    N1   C1      0.00   0.0  0
 L96  CONST_29  N    C3   C2   C1      0.00   0.0  0
 L96  CONST_31  C3   C2   C1   N1      0.00   0.0  0
 L96  CONST_33  C13  C12  C5   C6    180.00   0.0  0
 L96  CONST_34  C9   C10  C11  C6      0.00   0.0  0
 L96  CONST_35  C9   C8   C7   C6      0.00   0.0  0
 L96  CONST_36  C10  C11  C6   C7      0.00   0.0  0
 L96  CONST_37  C10  C9   C8   C7      0.00   0.0  0
 L96  CONST_38  C11  C6   C7   C8      0.00   0.0  0
 L96  CONST_39  C11  C10  C9   C8      0.00   0.0  0
 L96  CONST_40  C13  C12  N2   C11   180.00   0.0  0
 L96  CONST_41  C16  C15  C14  C13     0.00   0.0  0
 L96  CONST_42  C16  C17  C18  C13     0.00   0.0  0
 L96  CONST_43  C17  C16  C15  C14     0.00   0.0  0
 L96  CONST_44  C17  C18  C13  C14     0.00   0.0  0
 L96  CONST_45  C18  C17  C16  C15     0.00   0.0  0
 L96  CONST_46  C18  C13  C14  C15     0.00   0.0  0
 L96  CONST_47  C25  C8   C7   C6    180.00   0.0  0
 L96  CONST_48  C10  C9   C8   C25   180.00   0.0  0
 L96  CONST_51  C6   C11  N2   C22   180.00   0.0  0
 L96  CONST_52  C10  C11  N2   C22     0.00   0.0  0
 L96  CONST_53  C    C1   C2   C5      0.00   0.0  0
 L96  CONST_54  C4   C3   C2   C5      0.00   0.0  0
 L96  CONST_55  C4   C3   C2   C1    180.00   0.0  0
 L96  CONST_56  N    N1   C1   C     180.00   0.0  0
 L96  CONST_57  C3   C2   C1   C     180.00   0.0  0
 L96  CONST_58  C4   C3   N    N1    180.00   0.0  0
 L96  CONST_59  O    C17  C18  C13   180.00   0.0  0
 L96  CONST_60  O    C17  C16  C15   180.00   0.0  0
 L96  CONST_61  H20  C10  C11  N2      0.00   0.0  0
 L96  CONST_62  H21  C14  C13  C12     0.00   0.0  0
 L96  CONST_63  H24  C18  C13  C12     0.00   0.0  0
 L96  CONST_64  H13  C7   C6   C5      0.00   0.0  0
 L96  CONST_65  H9   N1   C1   C2    180.00   0.0  0
 L96  CONST_66  H19  C9   C8   C7    180.00   0.0  0
 L96  CONST_67  H22  C15  C14  C13   180.00   0.0  0
 L96  CONST_68  H23  C16  C15  C14   180.00   0.0  0
 L96  Var_01    C26  C25  C8   C7   -146.30  30.0  2
 L96  Var_02    C27  C26  C25  C8   -110.38  30.0  1
 L96  Var_03    C12  N2   C22  C23   -80.90  30.0  2
 L96  Var_04    H6   C    C1   C2     84.92  30.0  2
 L96  Var_05    H10  C4   C3   C2     77.30  30.0  2
 L96  Var_06    N2   C22  C23  C24   179.28  30.0  3
 L96  Var_07    C21  C19  O    C17  -163.04  30.0  3
 L96  Var_08    C22  C23  C24  O1      4.22  30.0  3
 L96  Var_09    H29  C21  C19  O      59.35  30.0  3
 L96  Var_10    H26  C20  C19  O    -178.71  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
 L96  chir_01  C25  C8  C26  C27  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
 L96  plan-1  C5   0.020
 L96  plan-1  C2   0.020
 L96  plan-1  C1   0.020
 L96  plan-1  C    0.020
 L96  plan-1  N1   0.020
 L96  plan-1  N    0.020
 L96  plan-1  C3   0.020
 L96  plan-1  C4   0.020
 L96  plan-1  H9   0.020
 L96  plan-2  C12  0.020
 L96  plan-2  C13  0.020
 L96  plan-2  C14  0.020
 L96  plan-2  C15  0.020
 L96  plan-2  C16  0.020
 L96  plan-2  C17  0.020
 L96  plan-2  C18  0.020
 L96  plan-2  O    0.020
 L96  plan-2  H21  0.020
 L96  plan-2  H22  0.020
 L96  plan-2  H23  0.020
 L96  plan-2  H24  0.020
 L96  plan-3  C22  0.020
 L96  plan-3  N2   0.020
 L96  plan-3  C12  0.020
 L96  plan-3  C5   0.020
 L96  plan-3  C2   0.020
 L96  plan-3  C6   0.020
 L96  plan-3  C7   0.020
 L96  plan-3  C8   0.020
 L96  plan-3  C25  0.020
 L96  plan-3  C9   0.020
 L96  plan-3  C10  0.020
 L96  plan-3  C11  0.020
 L96  plan-3  C13  0.020
 L96  plan-3  H13  0.020
 L96  plan-3  H19  0.020
 L96  plan-3  H20  0.020
 L96  plan-4  O1   0.020
 L96  plan-4  C24  0.020
 L96  plan-4  O2   0.020
 L96  plan-4  C23  0.020

