# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 19:04:45 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{S})-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
#
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
 HW3  HW3  "(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid"  ligand  58  34  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HW3
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
 HW3  C1   C  C      0   0.402  14.7553   4.1790   -2.4031
 HW3  C10  C  CR16   0  -0.364  10.2447   1.0286   -5.1277
 HW3  C11  C  CR16   0  -0.300  11.1936   1.3435   -4.1656
 HW3  C12  C  C      0   0.564   9.2031   4.5856   -6.1326
 HW3  C13  C  CH2    0  -0.388   7.9951   5.5469   -8.0160
 HW3  C14  C  C      0   0.135   9.0565   6.3192   -8.7627
 HW3  C15  C  C1     0  -0.303   9.6494   5.7760   -9.8985
 HW3  C16  C  C1     0  -0.295  10.6311   6.4699  -10.5898
 HW3  C17  C  C      0   0.145  11.0442   7.7149  -10.1438
 HW3  C18  C  C      0   0.523  10.4568   8.2452   -9.0044
 HW3  C19  C  C1     0  -0.458   9.4721   7.5687   -8.3157
 HW3  C2   C  CH1    0  -0.317  13.7971   3.6420   -3.4883
 HW3  C3   C  CH2    0  -0.408  14.5053   2.6315   -4.3895
 HW3  C30  C  CH3    0  -0.435   8.3399   0.4377   -7.0877
 HW3  C36  C  CR6    0   0.356  11.7019   9.4982  -11.5231
 HW3  C37  C  CR16   0  -0.322  10.4072   9.7687  -11.9466
 HW3  C38  C  CR16   0  -0.399  10.1544  10.9003  -12.7116
 HW3  C39  C  CR6    0   0.510  11.1985  11.7380  -13.0427
 HW3  C4   C  CH3    0  -0.663  15.7259   3.1972   -5.1039
 HW3  C40  C  CR16   0  -0.398  12.4933  11.4792  -12.6332
 HW3  C41  C  CR16   0  -0.311  12.7433  10.3523  -11.8667
 HW3  C5   C  CH2    0  -0.506  12.5478   3.0247   -2.8382
 HW3  C6   C  CR6    0   0.141  11.4886   2.6604   -3.8407
 HW3  C7   C  CR16   0  -0.326  10.7883   3.6524   -4.5151
 HW3  C8   C  CR6    0  -0.134   9.8380   3.3829   -5.4962
 HW3  C9   C  CR6    0   0.372   9.5650   2.0364   -5.8049
 HW3  F42  F  F      0  -0.303  10.8637   9.4465   -8.5750
 HW3  F43  F  F      0  -0.317  10.9504  12.8342  -13.7801
 HW3  N35  N  NH1    0  -0.654   8.5380   4.4225   -7.2876
 HW3  O1   O  O      0  -0.484   9.3211   5.6905   -5.6154
 HW3  O33  O  O      0  -0.613  15.1672   3.3439   -1.5699
 HW3  O34  O  OC    -1  -0.607  15.0441   5.3924   -2.4428
 HW3  O35  O  O2     0  -0.501  12.0369   8.3934  -10.7901
 HW3  O37  O  O2     0  -0.493   8.6369   1.7796   -6.7479
 HW3  H1   H  HCR6   0   0.282  10.0484  -0.0130   -5.3408
 HW3  H2   H  HCR6   0   0.254  11.7122   0.5354   -3.6629
 HW3  H3   H  HCH2   0   0.265   7.4575   6.2082   -7.3366
 HW3  H4   H  HCH2   0   0.275   7.2666   5.1480   -8.7215
 HW3  H5   H  H      0   0.263   9.3348   4.8047  -10.2605
 HW3  H6   H  H      0   0.279  11.0823   6.0496  -11.4797
 HW3  H7   H  H      0   0.278   9.0353   8.0152   -7.4314
 HW3  H8   H  HCH1   0   0.195  13.4744   4.4867   -4.1085
 HW3  H9   H  HCH2   0   0.214  13.8021   2.2559   -5.1386
 HW3  H10  H  HCH2   0   0.201  14.7999   1.7632   -3.7921
 HW3  H11  H  HCH3   0   0.264   7.5787   0.4824   -7.8621
 HW3  H12  H  HCH3   0   0.234   9.2148  -0.0854   -7.4803
 HW3  H13  H  HCH3   0   0.235   7.9447  -0.1173   -6.2341
 HW3  H14  H  HCR6   0   0.289   9.5847   9.1106  -11.6990
 HW3  H15  H  HCR6   0   0.284   9.1481  11.1176  -13.0448
 HW3  H16  H  HCH3   0   0.221  16.1530   2.4665   -5.7921
 HW3  H17  H  HCH3   0   0.211  15.4667   4.0846   -5.6846
 HW3  H18  H  HCH3   0   0.217  16.5121   3.4806   -4.4027
 HW3  H19  H  HCR6   0   0.283  13.2999  12.1490  -12.9012
 HW3  H20  H  HCR6   0   0.280  13.7505  10.1371  -11.5339
 HW3  H21  H  HCH2   0   0.236  12.1295   3.7359   -2.1191
 HW3  H22  H  HCH2   0   0.229  12.8397   2.1399   -2.2680
 HW3  H23  H  HCR6   0   0.248  10.9909   4.6889   -4.2765
 HW3  H24  H  HNH1   0   0.414   8.4664   3.5053   -7.6959

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
 HW3  F43  C39  single    1.344  0.020  1.344
 HW3  C40  C39  aromatic  1.382  0.020  1.382
 HW3  C40  C41  aromatic  1.386  0.020  1.386
 HW3  C39  C38  aromatic  1.379  0.020  1.379
 HW3  C41  C36  aromatic  1.390  0.020  1.390
 HW3  C38  C37  aromatic  1.389  0.020  1.389
 HW3  C36  C37  aromatic  1.389  0.020  1.389
 HW3  C36  O35  single    1.368  0.020  1.368
 HW3  O35  C17  single    1.365  0.020  1.365
 HW3  C16  C17  aromatic  1.385  0.020  1.385
 HW3  C16  C15  aromatic  1.387  0.020  1.387
 HW3  C17  C18  aromatic  1.387  0.020  1.387
 HW3  C15  C14  aromatic  1.392  0.020  1.392
 HW3  C18  F42  single    1.339  0.020  1.339
 HW3  C18  C19  aromatic  1.379  0.020  1.379
 HW3  C14  C19  aromatic  1.391  0.020  1.391
 HW3  C14  C13  single    1.510  0.020  1.510
 HW3  C30  O37  single    1.416  0.020  1.416
 HW3  C13  N35  single    1.446  0.020  1.446
 HW3  N35  C12  single    1.343  0.020  1.343
 HW3  O37  C9   single    1.348  0.020  1.348
 HW3  C9   C10  aromatic  1.392  0.020  1.392
 HW3  C9   C8   aromatic  1.408  0.020  1.408
 HW3  C12  C8   single    1.502  0.020  1.502
 HW3  C12  O1   double    1.226  0.020  1.226
 HW3  C10  C11  aromatic  1.387  0.020  1.387
 HW3  C8   C7   aromatic  1.392  0.020  1.392
 HW3  C4   C3   single    1.523  0.020  1.523
 HW3  C11  C6   aromatic  1.388  0.020  1.388
 HW3  C7   C6   aromatic  1.389  0.020  1.389
 HW3  C3   C2   single    1.528  0.020  1.528
 HW3  C6   C5   single    1.503  0.020  1.503
 HW3  C2   C5   single    1.538  0.020  1.538
 HW3  C2   C1   single    1.544  0.020  1.544
 HW3  C1   O33  deloc     1.250  0.020  1.250
 HW3  C1   O34  deloc     1.248  0.020  1.248
 HW3  C10  H1   single    0.930  0.020  1.080
 HW3  C11  H2   single    0.930  0.020  1.080
 HW3  C13  H3   single    0.970  0.020  1.090
 HW3  C13  H4   single    0.970  0.020  1.090
 HW3  C15  H5   single    0.930  0.020  1.080
 HW3  C16  H6   single    0.930  0.020  1.080
 HW3  C19  H7   single    0.930  0.020  1.080
 HW3  C2   H8   single    0.970  0.020  1.090
 HW3  C3   H9   single    0.970  0.020  1.090
 HW3  C3   H10  single    0.970  0.020  1.090
 HW3  C30  H11  single    0.970  0.020  1.090
 HW3  C30  H12  single    0.970  0.020  1.090
 HW3  C30  H13  single    0.970  0.020  1.090
 HW3  C37  H14  single    0.930  0.020  1.080
 HW3  C38  H15  single    0.930  0.020  1.080
 HW3  C4   H16  single    0.970  0.020  1.090
 HW3  C4   H17  single    0.970  0.020  1.090
 HW3  C4   H18  single    0.970  0.020  1.090
 HW3  C40  H19  single    0.930  0.020  1.080
 HW3  C41  H20  single    0.930  0.020  1.080
 HW3  C5   H21  single    0.970  0.020  1.090
 HW3  C5   H22  single    0.970  0.020  1.090
 HW3  C7   H23  single    0.930  0.020  1.080
 HW3  N35  H24  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
 HW3  O34  C1   O33  126.50  3.000
 HW3  O34  C1   C2   117.35  3.000
 HW3  O33  C1   C2   116.15  3.000
 HW3  H1   C10  C9   120.87  3.000
 HW3  H1   C10  C11  118.66  3.000
 HW3  C9   C10  C11  120.47  3.000
 HW3  H2   C11  C6   119.81  3.000
 HW3  H2   C11  C10  118.66  3.000
 HW3  C6   C11  C10  121.53  3.000
 HW3  O1   C12  N35  121.34  3.000
 HW3  O1   C12  C8   120.16  3.000
 HW3  N35  C12  C8   118.47  3.000
 HW3  H4   C13  H3   107.21  3.000
 HW3  H4   C13  N35  107.01  3.000
 HW3  H3   C13  N35  110.07  3.000
 HW3  H4   C13  C14  109.69  3.000
 HW3  H3   C13  C14  110.16  3.000
 HW3  N35  C13  C14  112.52  3.000
 HW3  C19  C14  C15  119.06  3.000
 HW3  C19  C14  C13  120.70  3.000
 HW3  C15  C14  C13  120.23  3.000
 HW3  H5   C15  C16  119.19  3.000
 HW3  H5   C15  C14  119.93  3.000
 HW3  C16  C15  C14  120.87  3.000
 HW3  H6   C16  C17  119.29  3.000
 HW3  H6   C16  C15  120.70  3.000
 HW3  C17  C16  C15  120.02  3.000
 HW3  O35  C17  C18  120.45  3.000
 HW3  C18  C17  C16  118.79  3.000
 HW3  O35  C17  C16  120.74  3.000
 HW3  F42  C18  C19  119.80  3.000
 HW3  C19  C18  C17  121.67  3.000
 HW3  F42  C18  C17  118.53  3.000
 HW3  H7   C19  C18  119.58  3.000
 HW3  H7   C19  C14  120.84  3.000
 HW3  C18  C19  C14  119.58  3.000
 HW3  H8   C2   C5   108.02  3.000
 HW3  H8   C2   C3   108.20  3.000
 HW3  C5   C2   C3   111.13  3.000
 HW3  H8   C2   C1   108.19  3.000
 HW3  C5   C2   C1   110.28  3.000
 HW3  C3   C2   C1   110.91  3.000
 HW3  H10  C3   H9   105.92  3.000
 HW3  H10  C3   C4   109.57  3.000
 HW3  H9   C3   C4   108.75  3.000
 HW3  H10  C3   C2   109.12  3.000
 HW3  H9   C3   C2   109.45  3.000
 HW3  C4   C3   C2   113.73  3.000
 HW3  H13  C30  H12  109.11  3.000
 HW3  H13  C30  H11  108.93  3.000
 HW3  H12  C30  H11  108.94  3.000
 HW3  H13  C30  O37  111.71  3.000
 HW3  H12  C30  O37  111.85  3.000
 HW3  H11  C30  O37  106.20  3.000
 HW3  O35  C36  C41  116.44  3.000
 HW3  O35  C36  C37  123.32  3.000
 HW3  C41  C36  C37  120.22  3.000
 HW3  H14  C37  C38  118.89  3.000
 HW3  H14  C37  C36  121.35  3.000
 HW3  C38  C37  C36  119.75  3.000
 HW3  H15  C38  C39  120.54  3.000
 HW3  H15  C38  C37  120.16  3.000
 HW3  C39  C38  C37  119.30  3.000
 HW3  F43  C39  C40  119.21  3.000
 HW3  C40  C39  C38  121.62  3.000
 HW3  F43  C39  C38  119.17  3.000
 HW3  H18  C4   H17  107.57  3.000
 HW3  H18  C4   H16  107.30  3.000
 HW3  H17  C4   H16  107.56  3.000
 HW3  H18  C4   C3   111.87  3.000
 HW3  H17  C4   C3   111.17  3.000
 HW3  H16  C4   C3   111.16  3.000
 HW3  H19  C40  C41  120.39  3.000
 HW3  H19  C40  C39  120.59  3.000
 HW3  C41  C40  C39  119.02  3.000
 HW3  H20  C41  C40  119.98  3.000
 HW3  H20  C41  C36  119.94  3.000
 HW3  C40  C41  C36  120.09  3.000
 HW3  H22  C5   H21  106.59  3.000
 HW3  H22  C5   C6   109.88  3.000
 HW3  H21  C5   C6   109.04  3.000
 HW3  H22  C5   C2   109.20  3.000
 HW3  H21  C5   C2   109.12  3.000
 HW3  C6   C5   C2   112.82  3.000
 HW3  C7   C6   C5   120.40  3.000
 HW3  C5   C6   C11  122.39  3.000
 HW3  C7   C6   C11  117.18  3.000
 HW3  H23  C7   C8   117.93  3.000
 HW3  H23  C7   C6   118.83  3.000
 HW3  C8   C7   C6   123.24  3.000
 HW3  C9   C8   C7   118.16  3.000
 HW3  C7   C8   C12  115.61  3.000
 HW3  C9   C8   C12  126.23  3.000
 HW3  O37  C9   C8   117.97  3.000
 HW3  C8   C9   C10  119.42  3.000
 HW3  O37  C9   C10  122.61  3.000
 HW3  H24  N35  C13  118.53  3.000
 HW3  H24  N35  C12  119.66  3.000
 HW3  C13  N35  C12  121.67  3.000
 HW3  C36  O35  C17  118.50  3.000
 HW3  C9   O37  C30  119.54  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
 HW3  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 HW3  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 HW3  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 HW3  CONST_04  C8   C7   C6   C11     0.00   0.0  0
 HW3  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 HW3  CONST_06  C17  C18  C19  C14     0.00   0.0  0
 HW3  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 HW3  CONST_08  C18  C19  C14  C15     0.00   0.0  0
 HW3  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 HW3  CONST_10  C19  C14  C15  C16     0.00   0.0  0
 HW3  CONST_11  C39  C40  C41  C36     0.00   0.0  0
 HW3  CONST_12  C39  C38  C37  C36     0.00   0.0  0
 HW3  CONST_13  C40  C39  C38  C37     0.00   0.0  0
 HW3  CONST_14  C40  C41  C36  C37     0.00   0.0  0
 HW3  CONST_15  C41  C40  C39  C38     0.00   0.0  0
 HW3  CONST_16  C41  C36  C37  C38     0.00   0.0  0
 HW3  CONST_17  C9   C10  C11  C6      0.00   0.0  0
 HW3  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 HW3  CONST_19  C12  C8   C9   C10   180.00   0.0  0
 HW3  CONST_20  C5   C6   C11  C10   180.00   0.0  0
 HW3  CONST_21  O37  C9   C10  C11   180.00   0.0  0
 HW3  CONST_22  C6   C7   C8   C12   180.00   0.0  0
 HW3  CONST_23  C16  C15  C14  C13   180.00   0.0  0
 HW3  CONST_24  C18  C19  C14  C13   180.00   0.0  0
 HW3  CONST_25  F42  C18  C19  C14   180.00   0.0  0
 HW3  CONST_26  O35  C17  C16  C15   180.00   0.0  0
 HW3  CONST_27  F42  C18  C17  C16   180.00   0.0  0
 HW3  CONST_28  O35  C17  C18  C19   180.00   0.0  0
 HW3  CONST_29  F43  C39  C38  C37   180.00   0.0  0
 HW3  CONST_30  O35  C36  C37  C38   180.00   0.0  0
 HW3  CONST_31  O35  C36  C41  C40   180.00   0.0  0
 HW3  CONST_32  F43  C39  C40  C41   180.00   0.0  0
 HW3  CONST_33  C8   C7   C6   C5    180.00   0.0  0
 HW3  CONST_34  O37  C9   C8   C7    180.00   0.0  0
 HW3  CONST_35  H23  C7   C6   C11   180.00   0.0  0
 HW3  CONST_36  H6   C16  C15  C14   180.00   0.0  0
 HW3  CONST_37  H7   C19  C14  C15   180.00   0.0  0
 HW3  CONST_38  H5   C15  C16  C17   180.00   0.0  0
 HW3  CONST_39  H7   C19  C18  C17   180.00   0.0  0
 HW3  CONST_40  H6   C16  C17  C18   180.00   0.0  0
 HW3  CONST_41  H5   C15  C14  C19   180.00   0.0  0
 HW3  CONST_42  H19  C40  C41  C36   180.00   0.0  0
 HW3  CONST_43  H15  C38  C37  C36   180.00   0.0  0
 HW3  CONST_44  H20  C41  C36  C37   180.00   0.0  0
 HW3  CONST_45  H19  C40  C39  C38   180.00   0.0  0
 HW3  CONST_46  H20  C41  C40  C39   180.00   0.0  0
 HW3  CONST_47  H14  C37  C38  C39   180.00   0.0  0
 HW3  CONST_48  H15  C38  C39  C40   180.00   0.0  0
 HW3  CONST_49  H14  C37  C36  C41   180.00   0.0  0
 HW3  CONST_50  H1   C10  C11  C6    180.00   0.0  0
 HW3  CONST_51  H2   C11  C6   C7    180.00   0.0  0
 HW3  CONST_52  H1   C10  C9   C8    180.00   0.0  0
 HW3  CONST_53  H2   C11  C10  C9    180.00   0.0  0
 HW3  CONST_54  H23  C7   C8   C9    180.00   0.0  0
 HW3  CONST_55  C8   C12  N35  C13   180.00   0.0  0
 HW3  CONST_56  H24  N35  C12  C8      0.00   0.0  0
 HW3  CONST_57  O1   C12  N35  C13     0.00   0.0  0
 HW3  CONST_58  H24  N35  C12  O1    180.00   0.0  0
 HW3  Var_01    C36  O35  C17  C16   108.25  30.0  1
 HW3  Var_02    C41  C36  O35  C17   163.58  30.0  2
 HW3  Var_03    C37  C36  O35  C17   -17.92  30.0  2
 HW3  Var_04    C36  O35  C17  C18   -73.58  30.0  1
 HW3  Var_05    C30  O37  C9   C10    -0.78  30.0  1
 HW3  Var_06    C2   C5   C6   C11   108.49  30.0  2
 HW3  Var_07    N35  C13  C14  C15    72.11  30.0  2
 HW3  Var_08    N35  C13  C14  C19  -106.77  30.0  2
 HW3  Var_09    C7   C6   C5   C2    -69.49  30.0  2
 HW3  Var_10    C8   C9   O37  C30   179.77  30.0  2
 HW3  Var_11    N35  C12  C8   C7    163.93  30.0  2
 HW3  Var_12    O1   C12  C8   C7    -14.50  30.0  2
 HW3  Var_13    N35  C12  C8   C9    -15.74  30.0  2
 HW3  Var_14    O1   C12  C8   C9    165.83  30.0  2
 HW3  Var_15    H21  C5   C6   C11  -130.11  30.0  2
 HW3  Var_16    H22  C5   C6   C11   -13.62  30.0  2
 HW3  Var_17    H3   C13  C14  C15  -164.67  30.0  2
 HW3  Var_18    H4   C13  C14  C15   -46.88  30.0  2
 HW3  Var_19    H3   C13  C14  C19    16.45  30.0  2
 HW3  Var_20    H4   C13  C14  C19   134.24  30.0  2
 HW3  Var_21    H21  C5   C6   C7     51.91  30.0  2
 HW3  Var_22    H22  C5   C6   C7    168.40  30.0  2
 HW3  Var_23    C14  C13  N35  C12    76.32  30.0  1
 HW3  Var_24    H24  N35  C13  C14   -99.39  30.0  3
 HW3  Var_25    H11  C30  O37  C9   -179.66  30.0  3
 HW3  Var_26    H12  C30  O37  C9    -60.93  30.0  3
 HW3  Var_27    H13  C30  O37  C9     61.70  30.0  3
 HW3  Var_28    H3   C13  N35  C12   -46.95  30.0  1
 HW3  Var_29    H4   C13  N35  C12  -163.13  30.0  1
 HW3  Var_30    H16  C4   C3   C2   -175.64  30.0  3
 HW3  Var_31    H17  C4   C3   C2    -55.85  30.0  3
 HW3  Var_32    H18  C4   C3   C2     64.42  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
 HW3  chir_01  C2  C3  C5  C1  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
 HW3  plan-1  C13  0.020
 HW3  plan-1  C14  0.020
 HW3  plan-1  C15  0.020
 HW3  plan-1  C16  0.020
 HW3  plan-1  C17  0.020
 HW3  plan-1  C18  0.020
 HW3  plan-1  C19  0.020
 HW3  plan-1  F42  0.020
 HW3  plan-1  O35  0.020
 HW3  plan-1  H5   0.020
 HW3  plan-1  H6   0.020
 HW3  plan-1  H7   0.020
 HW3  plan-2  C36  0.020
 HW3  plan-2  C37  0.020
 HW3  plan-2  C38  0.020
 HW3  plan-2  C39  0.020
 HW3  plan-2  C40  0.020
 HW3  plan-2  C41  0.020
 HW3  plan-2  F43  0.020
 HW3  plan-2  O35  0.020
 HW3  plan-2  H14  0.020
 HW3  plan-2  H15  0.020
 HW3  plan-2  H19  0.020
 HW3  plan-2  H20  0.020
 HW3  plan-3  C10  0.020
 HW3  plan-3  C11  0.020
 HW3  plan-3  C12  0.020
 HW3  plan-3  C5   0.020
 HW3  plan-3  C6   0.020
 HW3  plan-3  C7   0.020
 HW3  plan-3  C8   0.020
 HW3  plan-3  C9   0.020
 HW3  plan-3  O37  0.020
 HW3  plan-3  H1   0.020
 HW3  plan-3  H2   0.020
 HW3  plan-3  H23  0.020
 HW3  plan-4  C12  0.020
 HW3  plan-4  C13  0.020
 HW3  plan-4  C8   0.020
 HW3  plan-4  N35  0.020
 HW3  plan-4  O1   0.020
 HW3  plan-4  H24  0.020
 HW3  plan-5  C1   0.020
 HW3  plan-5  C2   0.020
 HW3  plan-5  O33  0.020
 HW3  plan-5  O34  0.020

