# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:17:21 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3ccc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O
#
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
 EH0  EH0  '4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid'  ligand  61  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EH0
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
 EH0  C10  C   CR5    0   0.488  10.6827  -11.6233  31.1565
 EH0  C15  C   CR6    0   0.024  10.8338  -13.9476  30.1357
 EH0  C17  C   CR6    0   0.519   9.4816  -15.8926  30.4482
 EH0  C20  C   CR16   0  -0.481  11.1105  -14.3588  28.8358
 EH0  C22  C   CH2    0  -0.149   7.8566  -17.3332  28.1536
 EH0  C28  C   CR6    0   0.079  15.8388  -10.1941  29.5369
 EH0  C01  C   CR6    0   0.394   8.7191  -10.7957  32.4740
 EH0  C02  C   CR16   0  -0.518   7.3438  -10.6304  32.5901
 EH0  C03  C   CR6    0   0.448   6.4838  -11.0470  31.5815
 EH0  C04  C   CR6    0  -0.160   7.0240  -11.6379  30.4349
 EH0  C05  C   CR16   0  -0.232   8.3853  -11.8021  30.3162
 EH0  C06  C   CR6    0  -0.181   9.2569  -11.3902  31.3241
 EH0  CL9  CL  CL     0  -0.107   5.9668  -12.1473  29.1666
 EH0  C11  C   CR5    0  -0.129  11.3699  -12.6782  30.6320
 EH0  C12  C   CR5    0   0.094  12.7173  -12.2367  30.6803
 EH0  N13  N   N      0  -0.140  12.8121  -11.0510  31.2060
 EH0  O14  O   O      0  -0.327  11.5496  -10.6651  31.4991
 EH0  C16  C   CR16   0  -0.477  10.0174  -14.7262  30.9520
 EH0  C18  C   CR6    0   0.041   9.7215  -16.3286  29.1495
 EH0  C19  C   CR6    0   0.513  10.5478  -15.5281  28.3690
 EH0  O21  O   O2     0  -0.487   9.1951  -17.4689  28.6622
 EH0  C23  C   CH2    0  -0.456   7.4637  -18.6090  27.4444
 EH0  N25  N   NH1    0  -0.612  14.9009  -12.4889  29.6323
 EH0  O26  O   O      0  -0.454  13.9707  -14.1986  30.7753
 EH0  C27  C   CH2    0  -0.338  14.9041  -11.2189  28.9420
 EH0  C29  C   CR16   0  -0.276  16.1814  -10.1881  30.8842
 EH0  C30  C   CR16   0  -0.277  17.0210   -9.2074  31.3945
 EH0  C31  C   CR6    0  -0.108  17.5395   -8.2039  30.5813
 EH0  C32  C   CR16   0  -0.278  17.1928   -8.2158  29.2321
 EH0  C33  C   CR16   0  -0.287  16.3597   -9.1967  28.7169
 EH0  C34  C   C      0   0.391  18.4641   -7.1292  31.1470
 EH0  O35  O   O      0  -0.588  18.8997   -6.2898  30.3353
 EH0  O36  O   OC    -1  -0.588  18.7010   -7.1868  32.3692
 EH0  F37  F   F      0  -0.303   8.7033  -16.6497  31.2285
 EH0  C38  C   CH2    0  -0.585   6.0329  -18.5183  26.9358
 EH0  C39  C   C      0   0.412   5.5149  -19.7533  26.1674
 EH0  O40  O   OC    -1  -0.603   6.3567  -20.5853  25.7762
 EH0  F41  F   F      0  -0.300  10.7899  -15.9172  27.1145
 EH0  O42  O   O      0  -0.620   4.2812  -19.7966  25.9843
 EH0  H1   H   HCR6   0   0.283  11.7337  -13.7622  28.1816
 EH0  H2   H   HCH2   0   0.218   7.8102  -16.4838  27.4633
 EH0  H3   H   HCH2   0   0.220   7.1676  -17.1235  28.9786
 EH0  H4   H   HCR6   0   0.300   6.9321  -10.1748  33.4854
 EH0  H5   H   HCR6   0   0.292   8.7828  -12.2458  29.4130
 EH0  H6   H   HOH1   0   0.485   9.0896  -10.0497  34.1934
 EH0  H7   H   HOH1   0   0.487   4.8965  -10.4912  32.4785
 EH0  H8   H   HCR6   0   0.283   9.8020  -14.4295  31.9703
 EH0  H9   H   HCH2   0   0.220   7.5649  -19.4534  28.1318
 EH0  H10  H   HCH2   0   0.221   8.1498  -18.7893  26.6146
 EH0  H11  H   HNH1   0   0.406  15.7105  -13.0767  29.4855
 EH0  H12  H   HCH2   0   0.278  13.8898  -10.8227  28.9122
 EH0  H13  H   HCH2   0   0.276  15.1838  -11.4002  27.9022
 EH0  H14  H   HCR6   0   0.238  15.7969  -10.9533  31.5468
 EH0  H15  H   HCR6   0   0.238  17.2778   -9.2233  32.4456
 EH0  H16  H   HCR6   0   0.238  17.5867   -7.4514  28.5754
 EH0  H17  H   HCR6   0   0.241  16.1137   -9.1899  27.6605
 EH0  H19  H   HCH2   0   0.223   5.9364  -17.6506  26.2711
 EH0  H20  H   HCH2   0   0.215   5.3533  -18.3147  27.7693
 EH0  C24  C   C      0   0.501  13.9250  -13.0544  30.3551
 EH0  O07  O   OH1    0  -0.608   9.5646  -10.4198  33.4390
 EH0  O08  O   OH1    0  -0.599   5.1597  -10.9100  31.6494

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
 EH0  O42  C39  deloc     1.248  0.020  1.248
 EH0  C39  O40  deloc     1.247  0.020  1.247
 EH0  C39  C38  single    1.544  0.020  1.544
 EH0  C38  C23  single    1.521  0.020  1.521
 EH0  O35  C34  deloc     1.246  0.020  1.246
 EH0  C23  C22  single    1.512  0.020  1.512
 EH0  C32  C33  aromatic  1.386  0.020  1.386
 EH0  C32  C31  aromatic  1.393  0.020  1.393
 EH0  C34  C31  single    1.526  0.020  1.526
 EH0  C34  O36  deloc     1.246  0.020  1.246
 EH0  F41  C19  single    1.336  0.020  1.336
 EH0  C33  C28  aromatic  1.392  0.020  1.392
 EH0  C31  C30  aromatic  1.392  0.020  1.392
 EH0  C22  O21  single    1.438  0.020  1.438
 EH0  O21  C18  single    1.347  0.020  1.347
 EH0  C19  C18  aromatic  1.390  0.020  1.390
 EH0  C19  C20  aromatic  1.379  0.020  1.379
 EH0  C28  C27  single    1.509  0.020  1.509
 EH0  C28  C29  aromatic  1.390  0.020  1.390
 EH0  CL9  C04  single    1.728  0.020  1.728
 EH0  C30  C29  aromatic  1.388  0.020  1.388
 EH0  C18  C17  aromatic  1.391  0.020  1.391
 EH0  C20  C15  aromatic  1.391  0.020  1.391
 EH0  C27  N25  single    1.445  0.020  1.445
 EH0  C04  C05  aromatic  1.376  0.020  1.376
 EH0  C04  C03  aromatic  1.398  0.020  1.398
 EH0  C05  C06  aromatic  1.395  0.020  1.395
 EH0  C17  F37  single    1.337  0.020  1.337
 EH0  C17  C16  aromatic  1.379  0.020  1.379
 EH0  C15  C16  aromatic  1.392  0.020  1.392
 EH0  C15  C11  single    1.465  0.020  1.465
 EH0  N25  C24  single    1.340  0.020  1.340
 EH0  C11  C12  aromatic  1.419  0.020  1.419
 EH0  C11  C10  aromatic  1.364  0.020  1.364
 EH0  O08  C03  single    1.333  0.020  1.333
 EH0  C03  C02  aromatic  1.389  0.020  1.389
 EH0  C06  C10  single    1.454  0.020  1.454
 EH0  C06  C01  aromatic  1.402  0.020  1.402
 EH0  C24  C12  single    1.494  0.020  1.494
 EH0  C24  O26  double    1.220  0.020  1.220
 EH0  C12  N13  aromatic  1.300  0.020  1.300
 EH0  C10  O14  aromatic  1.337  0.020  1.337
 EH0  N13  O14  aromatic  1.352  0.020  1.352
 EH0  C02  C01  aromatic  1.390  0.020  1.390
 EH0  C01  O07  single    1.337  0.020  1.337
 EH0  C20  H1   single    0.930  0.020  1.080
 EH0  C22  H2   single    0.970  0.020  1.090
 EH0  C22  H3   single    0.970  0.020  1.090
 EH0  C02  H4   single    0.930  0.020  1.080
 EH0  C05  H5   single    0.930  0.020  1.080
 EH0  O07  H6   single    0.850  0.020  0.980
 EH0  O08  H7   single    0.850  0.020  0.980
 EH0  C16  H8   single    0.930  0.020  1.080
 EH0  C23  H9   single    0.970  0.020  1.090
 EH0  C23  H10  single    0.970  0.020  1.090
 EH0  N25  H11  single    0.860  0.020  1.020
 EH0  C27  H12  single    0.970  0.020  1.090
 EH0  C27  H13  single    0.970  0.020  1.090
 EH0  C29  H14  single    0.930  0.020  1.080
 EH0  C30  H15  single    0.930  0.020  1.080
 EH0  C32  H16  single    0.930  0.020  1.080
 EH0  C33  H17  single    0.930  0.020  1.080
 EH0  C38  H19  single    0.970  0.020  1.090
 EH0  C38  H20  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
 EH0  O14  C10  C11  109.04  3.000
 EH0  O14  C10  C06  119.43  3.000
 EH0  C11  C10  C06  131.47  3.000
 EH0  C16  C15  C11  120.04  3.000
 EH0  C11  C15  C20  120.00  3.000
 EH0  C16  C15  C20  119.94  3.000
 EH0  F37  C17  C18  117.90  3.000
 EH0  F37  C17  C16  119.47  3.000
 EH0  C18  C17  C16  122.63  3.000
 EH0  H1   C20  C19  119.84  3.000
 EH0  H1   C20  C15  121.08  3.000
 EH0  C19  C20  C15  119.06  3.000
 EH0  H3   C22  H2   107.43  3.000
 EH0  H3   C22  C23  110.58  3.000
 EH0  H2   C22  C23  110.35  3.000
 EH0  H3   C22  O21  109.70  3.000
 EH0  H2   C22  O21  109.60  3.000
 EH0  C23  C22  O21  109.16  3.000
 EH0  C33  C28  C29  118.39  3.000
 EH0  C29  C28  C27  122.52  3.000
 EH0  C33  C28  C27  119.08  3.000
 EH0  O07  C01  C06  117.95  3.000
 EH0  O07  C01  C02  122.14  3.000
 EH0  C06  C01  C02  119.91  3.000
 EH0  H4   C02  C03  119.33  3.000
 EH0  H4   C02  C01  119.60  3.000
 EH0  C03  C02  C01  121.07  3.000
 EH0  O08  C03  C04  117.97  3.000
 EH0  O08  C03  C02  123.16  3.000
 EH0  C04  C03  C02  118.87  3.000
 EH0  CL9  C04  C05  120.44  3.000
 EH0  C05  C04  C03  120.21  3.000
 EH0  CL9  C04  C03  119.34  3.000
 EH0  H5   C05  C06  119.65  3.000
 EH0  H5   C05  C04  118.97  3.000
 EH0  C06  C05  C04  121.37  3.000
 EH0  C05  C06  C01  118.57  3.000
 EH0  C01  C06  C10  122.59  3.000
 EH0  C05  C06  C10  118.82  3.000
 EH0  C12  C11  C15  128.97  3.000
 EH0  C12  C11  C10  102.99  3.000
 EH0  C15  C11  C10  128.04  3.000
 EH0  N13  C12  C11  111.51  3.000
 EH0  N13  C12  C24  121.87  3.000
 EH0  C11  C12  C24  126.15  3.000
 EH0  O14  N13  C12  106.25  3.000
 EH0  N13  O14  C10  110.20  3.000
 EH0  H8   C16  C17  119.89  3.000
 EH0  H8   C16  C15  120.99  3.000
 EH0  C17  C16  C15  119.12  3.000
 EH0  O21  C18  C19  121.10  3.000
 EH0  C19  C18  C17  116.51  3.000
 EH0  O21  C18  C17  122.39  3.000
 EH0  F41  C19  C18  117.86  3.000
 EH0  C18  C19  C20  122.73  3.000
 EH0  F41  C19  C20  119.41  3.000
 EH0  C18  O21  C22  114.31  3.000
 EH0  H10  C23  H9   106.99  3.000
 EH0  H10  C23  C38  110.29  3.000
 EH0  H9   C23  C38  110.08  3.000
 EH0  H10  C23  C22  109.43  3.000
 EH0  H9   C23  C22  109.43  3.000
 EH0  C38  C23  C22  110.55  3.000
 EH0  H11  N25  C27  116.08  3.000
 EH0  H11  N25  C24  114.59  3.000
 EH0  C27  N25  C24  129.07  3.000
 EH0  H13  C27  H12  105.83  3.000
 EH0  H13  C27  N25  108.03  3.000
 EH0  H12  C27  N25  109.30  3.000
 EH0  H13  C27  C28  109.24  3.000
 EH0  H12  C27  C28  109.91  3.000
 EH0  N25  C27  C28  114.19  3.000
 EH0  H14  C29  C30  119.28  3.000
 EH0  H14  C29  C28  120.17  3.000
 EH0  C30  C29  C28  120.55  3.000
 EH0  H15  C30  C31  119.32  3.000
 EH0  H15  C30  C29  119.35  3.000
 EH0  C31  C30  C29  121.33  3.000
 EH0  C34  C31  C32  121.04  3.000
 EH0  C34  C31  C30  121.12  3.000
 EH0  C32  C31  C30  117.84  3.000
 EH0  H16  C32  C33  119.54  3.000
 EH0  H16  C32  C31  119.42  3.000
 EH0  C33  C32  C31  121.03  3.000
 EH0  H17  C33  C32  119.59  3.000
 EH0  H17  C33  C28  119.55  3.000
 EH0  C32  C33  C28  120.85  3.000
 EH0  O36  C34  O35  127.11  3.000
 EH0  O36  C34  C31  116.49  3.000
 EH0  O35  C34  C31  116.40  3.000
 EH0  H20  C38  H19  105.05  3.000
 EH0  H20  C38  C39  108.63  3.000
 EH0  H19  C38  C39  107.55  3.000
 EH0  H20  C38  C23  109.90  3.000
 EH0  H19  C38  C23  109.41  3.000
 EH0  C39  C38  C23  115.74  3.000
 EH0  O42  C39  O40  126.75  3.000
 EH0  O40  C39  C38  117.61  3.000
 EH0  O42  C39  C38  115.62  3.000
 EH0  O26  C24  N25  123.68  3.000
 EH0  O26  C24  C12  117.95  3.000
 EH0  N25  C24  C12  118.37  3.000
 EH0  H6   O07  C01  111.14  3.000
 EH0  H7   O08  C03  111.05  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
 EH0  CONST_03  N13  C12  C11  C10    0.00   0.0  0
 EH0  CONST_04  C04  C05  C06  C10  180.00   0.0  0
 EH0  CONST_05  C02  C01  C06  C10  180.00   0.0  0
 EH0  CONST_06  C12  N13  O14  C10    0.00   0.0  0
 EH0  CONST_07  C18  C19  C20  C15    0.00   0.0  0
 EH0  CONST_08  C18  C17  C16  C15    0.00   0.0  0
 EH0  CONST_09  N13  C12  C11  C15  180.00   0.0  0
 EH0  CONST_10  C06  C10  C11  C15    0.00   0.0  0
 EH0  CONST_11  O14  C10  C11  C15  180.00   0.0  0
 EH0  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 EH0  CONST_13  C20  C15  C16  C17    0.00   0.0  0
 EH0  CONST_14  C11  C15  C16  C17  180.00   0.0  0
 EH0  CONST_16  C31  C32  C33  C28    0.00   0.0  0
 EH0  CONST_17  C31  C30  C29  C28    0.00   0.0  0
 EH0  CONST_18  C04  C05  C06  C01    0.00   0.0  0
 EH0  CONST_21  C04  C03  C02  C01    0.00   0.0  0
 EH0  CONST_22  C05  C04  C03  C02    0.00   0.0  0
 EH0  CONST_23  C05  C06  C01  C02    0.00   0.0  0
 EH0  CONST_24  C06  C05  C04  C03    0.00   0.0  0
 EH0  CONST_25  C06  C01  C02  C03    0.00   0.0  0
 EH0  CONST_28  C12  C11  C10  C06  180.00   0.0  0
 EH0  CONST_29  N13  O14  C10  C06  180.00   0.0  0
 EH0  CONST_30  C19  C20  C15  C11  180.00   0.0  0
 EH0  CONST_31  O14  N13  C12  C11    0.00   0.0  0
 EH0  CONST_32  N13  O14  C10  C11    0.00   0.0  0
 EH0  CONST_34  O14  C10  C11  C12    0.00   0.0  0
 EH0  CONST_35  C19  C18  C17  C16    0.00   0.0  0
 EH0  CONST_36  C19  C20  C15  C16    0.00   0.0  0
 EH0  CONST_37  C32  C33  C28  C29    0.00   0.0  0
 EH0  CONST_38  C32  C31  C30  C29    0.00   0.0  0
 EH0  CONST_39  C33  C32  C31  C30    0.00   0.0  0
 EH0  CONST_40  C33  C28  C29  C30    0.00   0.0  0
 EH0  CONST_41  C24  C12  C11  C10  180.00   0.0  0
 EH0  CONST_42  O07  C01  C06  C10    0.00   0.0  0
 EH0  CONST_43  F41  C19  C20  C15  180.00   0.0  0
 EH0  CONST_44  F37  C17  C16  C15  180.00   0.0  0
 EH0  CONST_45  C24  C12  C11  C15    0.00   0.0  0
 EH0  CONST_46  F41  C19  C18  C17  180.00   0.0  0
 EH0  CONST_47  O21  C18  C19  C20  180.00   0.0  0
 EH0  CONST_48  O14  N13  C12  C24  180.00   0.0  0
 EH0  CONST_49  O08  C03  C02  C01  180.00   0.0  0
 EH0  CONST_50  CL9  C04  C03  C02  180.00   0.0  0
 EH0  CONST_51  O07  C01  C02  C03  180.00   0.0  0
 EH0  CONST_52  O08  C03  C04  C05  180.00   0.0  0
 EH0  CONST_53  O07  C01  C06  C05  180.00   0.0  0
 EH0  CONST_54  CL9  C04  C05  C06  180.00   0.0  0
 EH0  CONST_55  O21  C18  C17  C16  180.00   0.0  0
 EH0  CONST_56  F37  C17  C18  C19  180.00   0.0  0
 EH0  CONST_57  C32  C33  C28  C27  180.00   0.0  0
 EH0  CONST_58  C30  C29  C28  C27  180.00   0.0  0
 EH0  CONST_59  C34  C31  C30  C29  180.00   0.0  0
 EH0  CONST_60  C34  C31  C32  C33  180.00   0.0  0
 EH0  CONST_61  H5   C05  C06  C10    0.00   0.0  0
 EH0  CONST_62  H8   C16  C15  C20  180.00   0.0  0
 EH0  CONST_63  H16  C32  C33  C28  180.00   0.0  0
 EH0  CONST_64  H15  C30  C29  C28  180.00   0.0  0
 EH0  CONST_65  H4   C02  C03  C04  180.00   0.0  0
 EH0  CONST_66  H1   C20  C15  C11    0.00   0.0  0
 EH0  CONST_67  H17  C33  C28  C29  180.00   0.0  0
 EH0  CONST_68  H14  C29  C30  C31  180.00   0.0  0
 EH0  CONST_69  C27  N25  C24  C12    0.00   0.0  0
 EH0  CONST_70  H11  N25  C24  C12  180.00   0.0  0
 EH0  CONST_71  C27  N25  C24  O26  180.00   0.0  0
 EH0  Var_01    C19  C18  O21  C22  -96.45  30.0  2
 EH0  Var_02    N25  C24  C12  C11  137.58  30.0  2
 EH0  Var_03    C33  C28  C27  N25  153.33  30.0  1
 EH0  Var_04    O35  C34  C31  C30  178.55  30.0  3
 EH0  Var_05    C28  C27  N25  C24  112.14  30.0  2
 EH0  Var_06    C23  C22  O21  C18  171.13  30.0  2
 EH0  Var_07    C39  C38  C23  C22  178.97  30.0  2
 EH0  Var_08    C38  C23  C22  O21  177.99  30.0  1
 EH0  Var_09    O42  C39  C38  C23  166.27  30.0  2

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
 EH0  plan-1  C10  0.020
 EH0  plan-1  C15  0.020
 EH0  plan-1  C06  0.020
 EH0  plan-1  C11  0.020
 EH0  plan-1  C12  0.020
 EH0  plan-1  N13  0.020
 EH0  plan-1  O14  0.020
 EH0  plan-1  C24  0.020
 EH0  plan-2  C10  0.020
 EH0  plan-2  C01  0.020
 EH0  plan-2  C02  0.020
 EH0  plan-2  C03  0.020
 EH0  plan-2  C04  0.020
 EH0  plan-2  C05  0.020
 EH0  plan-2  C06  0.020
 EH0  plan-2  CL9  0.020
 EH0  plan-2  H4   0.020
 EH0  plan-2  H5   0.020
 EH0  plan-2  O07  0.020
 EH0  plan-2  O08  0.020
 EH0  plan-3  C15  0.020
 EH0  plan-3  C17  0.020
 EH0  plan-3  C20  0.020
 EH0  plan-3  C11  0.020
 EH0  plan-3  C16  0.020
 EH0  plan-3  C18  0.020
 EH0  plan-3  C19  0.020
 EH0  plan-3  O21  0.020
 EH0  plan-3  F37  0.020
 EH0  plan-3  F41  0.020
 EH0  plan-3  H1   0.020
 EH0  plan-3  H8   0.020
 EH0  plan-4  C28  0.020
 EH0  plan-4  C27  0.020
 EH0  plan-4  C29  0.020
 EH0  plan-4  C30  0.020
 EH0  plan-4  C31  0.020
 EH0  plan-4  C32  0.020
 EH0  plan-4  C33  0.020
 EH0  plan-4  C34  0.020
 EH0  plan-4  H14  0.020
 EH0  plan-4  H15  0.020
 EH0  plan-4  H16  0.020
 EH0  plan-4  H17  0.020
 EH0  plan-5  C12  0.020
 EH0  plan-5  N25  0.020
 EH0  plan-5  O26  0.020
 EH0  plan-5  C27  0.020
 EH0  plan-5  H11  0.020
 EH0  plan-5  C24  0.020
 EH0  plan-6  C31  0.020
 EH0  plan-6  C34  0.020
 EH0  plan-6  O35  0.020
 EH0  plan-6  O36  0.020
 EH0  plan-7  C38  0.020
 EH0  plan-7  C39  0.020
 EH0  plan-7  O40  0.020
 EH0  plan-7  O42  0.020

