# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 21:53:01 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
#
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
 690  690  5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide  ligand  68  40  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_690
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
 690  O27  O  OS    0  -0.655  -1.1127  -3.1452   2.5279
 690  S24  S  S     0   1.345  -2.3647  -2.6533   1.9766
 690  O26  O  OS    0  -0.661  -3.4218  -3.5995   1.6489
 690  C25  C  CH3   0  -0.786  -3.0507  -1.4665   3.1093
 690  N11  N  N     0  -0.717  -1.9810  -1.7710   0.6366
 690  C10  C  CR6   0   0.283  -0.6182  -1.5682   0.2954
 690  C9   C  CR16  0  -0.357   0.0447  -0.4707   0.8205
 690  C8   C  CR56  0   0.339   1.3595  -0.3009   0.4368
 690  O7   O  O     0  -0.458   2.1921   0.6869   0.8331
 690  C28  C  CR6   0   0.141   0.0115  -2.4729  -0.5900
 690  C31  C  CH1   0  -0.308  -0.7549  -3.6516  -1.0748
 690  C32  C  CH2   0  -0.458  -0.7237  -4.9366  -0.2957
 690  C33  C  CH2   0  -0.496  -0.0833  -4.8622  -1.6451
 690  C29  C  CR16  0  -0.481   1.3268  -2.2524  -0.9656
 690  C30  C  CR56  0   0.157   2.0131  -1.1562  -0.4423
 690  C5   C  CR5   0  -0.175   3.3517  -0.6403  -0.5494
 690  C3   C  C     0   0.425   4.4174  -1.2762  -1.3570
 690  N2   N  NH1   0  -0.621   5.6395  -1.3034  -0.8127
 690  C1   C  CH3   0  -0.518   6.7760  -1.8753  -1.4954
 690  O4   O  O     0  -0.485   4.1610  -1.7697  -2.4482
 690  C6   C  CR5   0   0.432   3.3881   0.4775   0.2299
 690  C34  C  CR6   0  -0.050   4.4180   1.4704   0.5105
 690  C35  C  CR16  0  -0.274   5.2893   1.8985  -0.4926
 690  C36  C  CR16  0  -0.394   6.2653   2.8436  -0.2274
 690  C40  C  CR16  0  -0.264   4.5303   2.0246   1.7878
 690  C39  C  CR16  0  -0.399   5.5010   2.9722   2.0649
 690  C37  C  CR6   0   0.533   6.3548   3.3625   1.0505
 690  F38  F  F     0  -0.307   7.2951   4.2786   1.3126
 690  C12  C  CH2   0  -0.320  -3.0339  -1.2451  -0.2272
 690  C13  C  CH2   0  -0.455  -3.1249   0.2745  -0.1855
 690  C14  C  CR15  0   0.023  -4.1877   0.8116  -1.1305
 690  O15  O  O     0  -0.485  -5.4805   0.3447  -0.7476
 690  B16  B  B     0   0.502  -6.3265   1.3913  -0.4766
 690  O17  O  OH1   0  -0.610  -7.6067   1.2386  -0.0788
 690  C18  C  CR56  0  -0.099  -5.5546   2.7153  -0.7145
 690  C19  C  CR16  0  -0.347  -5.8557   4.0701  -0.6203
 690  C20  C  CR16  0  -0.236  -4.8771   5.0037  -0.9299
 690  C21  C  CR16  0  -0.263  -3.6073   4.5871  -1.3300
 690  C22  C  CR16  0  -0.292  -3.2957   3.2370  -1.4259
 690  C23  C  CR56  0   0.007  -4.2825   2.3137  -1.1130
 690  H1   H  HCH3  0   0.287  -2.3132  -0.6916   3.3037
 690  H2   H  HCH3  0   0.286  -3.9535  -1.0307   2.6864
 690  H3   H  HCH3  0   0.307  -3.2979  -1.9865   4.0334
 690  H4   H  HCR6  0   0.279  -0.4488   0.2116   1.5002
 690  H5   H  HCH1  0   0.273  -1.7174  -3.4142  -1.5149
 690  H6   H  HCH2  0   0.250  -0.0715  -4.9728   0.5666
 690  H7   H  HCH2  0   0.252  -1.6513  -5.4816  -0.1823
 690  H8   H  HCH2  0   0.256  -0.5717  -5.3544  -2.4759
 690  H9   H  HCH2  0   0.250   0.9977  -4.8940  -1.6924
 690  H10  H  HCR6  0   0.249   1.8182  -2.9205  -1.6592
 690  H11  H  HNH1  0   0.409   5.7693  -0.9717   0.1284
 690  H12  H  HCH3  0   0.242   6.9761  -1.3637  -2.4369
 690  H13  H  HCH3  0   0.254   7.6471  -1.7677  -0.8560
 690  H14  H  HCH3  0   0.241   6.6312  -2.9358  -1.7044
 690  H15  H  HCR6  0   0.276   5.1957   1.5165  -1.4998
 690  H16  H  HCR6  0   0.290   6.9351   3.1798  -1.0072
 690  H17  H  HCR6  0   0.275   3.8672   1.7104   2.5826
 690  H18  H  HCR6  0   0.289   5.5920   3.3973   3.0556
 690  H19  H  HCH2  0   0.263  -2.8463  -1.5744  -1.2531
 690  H20  H  HCH2  0   0.271  -3.9827  -1.6938   0.0670
 690  H21  H  HCH2  0   0.251  -3.3294   0.6221   0.8319
 690  H22  H  HCH2  0   0.254  -2.1656   0.7046  -0.4841
 690  H23  H  HCR5  0   0.265  -3.9794   0.4506  -2.1451
 690  H24  H  HOH1  0   0.493  -7.8904   0.3225   0.0104
 690  H25  H  HCR6  0   0.256  -6.8399   4.3993  -0.3100
 690  H26  H  HCR6  0   0.257  -5.0948   6.0617  -0.8629
 690  H27  H  HCR6  0   0.262  -2.8548   5.3275  -1.5703
 690  H28  H  HCR6  0   0.254  -2.3076   2.9245  -1.7413

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
 690  C1   N2   single    1.444  0.020  1.444
 690  N2   C3   single    1.338  0.020  1.338
 690  O4   C3   double    1.225  0.020  1.225
 690  C3   C5   single    1.481  0.020  1.481
 690  C33  C32  single    1.495  0.020  1.495
 690  C33  C31  single    1.497  0.020  1.497
 690  O17  B16  single    1.349  0.020  1.349
 690  C32  C31  single    1.503  0.020  1.503
 690  C5   C30  aromatic  1.439  0.020  1.439
 690  C5   C6   aromatic  1.363  0.020  1.363
 690  C35  C36  aromatic  1.384  0.020  1.384
 690  C35  C34  aromatic  1.396  0.020  1.396
 690  C36  C37  aromatic  1.382  0.020  1.382
 690  C29  C30  aromatic  1.395  0.020  1.395
 690  C29  C28  aromatic  1.386  0.020  1.386
 690  C30  C8   aromatic  1.390  0.020  1.390
 690  C31  C28  single    1.487  0.020  1.487
 690  C34  C6   single    1.458  0.020  1.458
 690  C34  C40  aromatic  1.397  0.020  1.397
 690  B16  O15  single    1.373  0.020  1.373
 690  B16  C18  single    1.551  0.020  1.551
 690  C37  F38  single    1.339  0.020  1.339
 690  C37  C39  aromatic  1.382  0.020  1.382
 690  C6   O7   aromatic  1.356  0.020  1.356
 690  C28  C10  aromatic  1.414  0.020  1.414
 690  O15  C14  single    1.427  0.020  1.427
 690  C40  C39  aromatic  1.385  0.020  1.385
 690  C8   O7   aromatic  1.351  0.020  1.351
 690  C8   C9   aromatic  1.380  0.020  1.380
 690  C18  C19  aromatic  1.391  0.020  1.391
 690  C18  C23  aromatic  1.392  0.020  1.392
 690  C10  C9   aromatic  1.385  0.020  1.385
 690  C10  N11  single    1.419  0.020  1.419
 690  C19  C20  aromatic  1.387  0.020  1.387
 690  C14  C23  single    1.505  0.020  1.505
 690  C14  C13  single    1.520  0.020  1.520
 690  C12  C13  single    1.523  0.020  1.523
 690  C12  N11  single    1.460  0.020  1.460
 690  C23  C22  aromatic  1.387  0.020  1.387
 690  N11  S24  single    1.650  0.020  1.650
 690  C20  C21  aromatic  1.395  0.020  1.395
 690  O26  S24  double    1.456  0.020  1.456
 690  C22  C21  aromatic  1.389  0.020  1.389
 690  S24  C25  single    1.778  0.020  1.778
 690  S24  O27  double    1.454  0.020  1.454
 690  C25  H1   single    0.970  0.020  1.090
 690  C25  H2   single    0.970  0.020  1.090
 690  C25  H3   single    0.970  0.020  1.090
 690  C9   H4   single    0.930  0.020  1.080
 690  C31  H5   single    0.970  0.020  1.090
 690  C32  H6   single    0.970  0.020  1.090
 690  C32  H7   single    0.970  0.020  1.090
 690  C33  H8   single    0.970  0.020  1.090
 690  C33  H9   single    0.970  0.020  1.090
 690  C29  H10  single    0.930  0.020  1.080
 690  N2   H11  single    0.860  0.020  1.020
 690  C1   H12  single    0.970  0.020  1.090
 690  C1   H13  single    0.970  0.020  1.090
 690  C1   H14  single    0.970  0.020  1.090
 690  C35  H15  single    0.930  0.020  1.080
 690  C36  H16  single    0.930  0.020  1.080
 690  C40  H17  single    0.930  0.020  1.080
 690  C39  H18  single    0.930  0.020  1.080
 690  C12  H19  single    0.970  0.020  1.090
 690  C12  H20  single    0.970  0.020  1.090
 690  C13  H21  single    0.970  0.020  1.090
 690  C13  H22  single    0.970  0.020  1.090
 690  C14  H23  single    0.970  0.020  1.090
 690  O17  H24  single    0.850  0.020  0.980
 690  C19  H25  single    0.930  0.020  1.080
 690  C20  H26  single    0.930  0.020  1.080
 690  C21  H27  single    0.930  0.020  1.080
 690  C22  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
 690  N11  S24  C25  104.49  3.000
 690  C25  S24  O26  107.27  3.000
 690  N11  S24  O26  109.49  3.000
 690  C25  S24  O27  108.45  3.000
 690  O26  S24  O27  119.39  3.000
 690  N11  S24  O27  106.78  3.000
 690  H3   C25  H2   109.44  3.000
 690  H3   C25  H1   110.03  3.000
 690  H2   C25  H1   110.30  3.000
 690  H3   C25  S24  108.02  3.000
 690  H2   C25  S24  109.87  3.000
 690  H1   C25  S24  109.14  3.000
 690  C12  N11  C10  119.91  3.000
 690  C12  N11  S24  120.37  3.000
 690  C10  N11  S24  119.67  3.000
 690  C28  C10  C9   122.08  3.000
 690  C9   C10  N11  118.78  3.000
 690  C28  C10  N11  119.12  3.000
 690  H4   C9   C8   122.11  3.000
 690  H4   C9   C10  121.28  3.000
 690  C8   C9   C10  116.61  3.000
 690  C30  C8   O7   110.22  3.000
 690  O7   C8   C9   126.54  3.000
 690  C30  C8   C9   123.24  3.000
 690  C6   O7   C8   107.46  3.000
 690  C29  C28  C31  121.80  3.000
 690  C31  C28  C10  118.80  3.000
 690  C29  C28  C10  119.39  3.000
 690  H5   C31  C33  114.86  3.000
 690  H5   C31  C32  114.58  3.000
 690  C33  C31  C32   59.79  3.000
 690  H5   C31  C28  114.59  3.000
 690  C32  C31  C28  119.86  3.000
 690  C33  C31  C28  122.26  3.000
 690  H7   C32  H6   114.61  3.000
 690  H7   C32  C33  119.13  3.000
 690  H6   C32  C33  117.57  3.000
 690  H7   C32  C31  117.85  3.000
 690  H6   C32  C31  117.02  3.000
 690  C33  C32  C31   59.91  3.000
 690  H9   C33  H8   113.81  3.000
 690  H9   C33  C32  117.75  3.000
 690  H8   C33  C32  118.48  3.000
 690  H9   C33  C31  119.23  3.000
 690  H8   C33  C31  117.24  3.000
 690  C32  C33  C31   60.30  3.000
 690  H10  C29  C30  120.17  3.000
 690  H10  C29  C28  120.47  3.000
 690  C30  C29  C28  119.36  3.000
 690  C5   C30  C29  135.36  3.000
 690  C29  C30  C8   119.30  3.000
 690  C5   C30  C8   105.31  3.000
 690  C6   C5   C3   130.15  3.000
 690  C6   C5   C30  106.04  3.000
 690  C3   C5   C30  123.80  3.000
 690  O4   C3   N2   123.05  3.000
 690  O4   C3   C5   120.55  3.000
 690  N2   C3   C5   116.38  3.000
 690  H11  N2   C1   118.11  3.000
 690  H11  N2   C3   119.44  3.000
 690  C1   N2   C3   122.32  3.000
 690  H14  C1   H13  108.41  3.000
 690  H14  C1   H12  108.38  3.000
 690  H13  C1   H12  108.35  3.000
 690  H14  C1   N2   111.79  3.000
 690  H13  C1   N2   108.28  3.000
 690  H12  C1   N2   111.53  3.000
 690  C34  C6   C5   133.42  3.000
 690  C34  C6   O7   115.62  3.000
 690  C5   C6   O7   110.95  3.000
 690  C40  C34  C35  119.03  3.000
 690  C40  C34  C6   120.20  3.000
 690  C35  C34  C6   120.76  3.000
 690  H15  C35  C36  118.73  3.000
 690  H15  C35  C34  120.46  3.000
 690  C36  C35  C34  120.79  3.000
 690  H16  C36  C37  120.65  3.000
 690  H16  C36  C35  120.72  3.000
 690  C37  C36  C35  118.63  3.000
 690  H17  C40  C39  118.78  3.000
 690  H17  C40  C34  120.48  3.000
 690  C39  C40  C34  120.73  3.000
 690  H18  C39  C37  120.60  3.000
 690  H18  C39  C40  120.75  3.000
 690  C37  C39  C40  118.65  3.000
 690  F38  C37  C39  118.91  3.000
 690  C39  C37  C36  122.18  3.000
 690  F38  C37  C36  118.91  3.000
 690  H20  C12  H19  106.17  3.000
 690  H20  C12  C13  110.57  3.000
 690  H19  C12  C13  109.66  3.000
 690  H20  C12  N11  108.65  3.000
 690  H19  C12  N11  108.84  3.000
 690  C13  C12  N11  112.73  3.000
 690  H22  C13  H21  107.04  3.000
 690  H22  C13  C14  107.74  3.000
 690  H21  C13  C14  109.57  3.000
 690  H22  C13  C12  109.43  3.000
 690  H21  C13  C12  110.71  3.000
 690  C14  C13  C12  112.16  3.000
 690  H23  C14  C23  110.56  3.000
 690  H23  C14  O15  108.22  3.000
 690  C23  C14  O15  105.45  3.000
 690  H23  C14  C13  109.02  3.000
 690  C23  C14  C13  112.91  3.000
 690  O15  C14  C13  110.55  3.000
 690  B16  O15  C14  111.21  3.000
 690  C18  B16  O17  127.88  3.000
 690  C18  B16  O15  108.29  3.000
 690  O17  B16  O15  123.82  3.000
 690  H24  O17  B16  114.48  3.000
 690  C23  C18  C19  119.87  3.000
 690  C23  C18  B16  104.62  3.000
 690  C19  C18  B16  135.51  3.000
 690  H25  C19  C20  120.02  3.000
 690  H25  C19  C18  120.80  3.000
 690  C20  C19  C18  119.18  3.000
 690  H26  C20  C21  119.53  3.000
 690  H26  C20  C19  120.14  3.000
 690  C21  C20  C19  120.34  3.000
 690  H27  C21  C22  119.57  3.000
 690  H27  C21  C20  119.48  3.000
 690  C22  C21  C20  120.95  3.000
 690  H28  C22  C23  121.51  3.000
 690  H28  C22  C21  120.34  3.000
 690  C23  C22  C21  118.15  3.000
 690  C22  C23  C18  121.51  3.000
 690  C22  C23  C14  128.08  3.000
 690  C18  C23  C14  110.40  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
 690  CONST_01  C30  C29  C28  C10     0.00   0.0  0
 690  CONST_02  C30  C8   C9   C10     0.00   0.0  0
 690  CONST_03  O7   C8   C9   C10   180.00   0.0  0
 690  CONST_04  C5   C30  C8   C9    180.00   0.0  0
 690  CONST_05  C29  C30  C8   C9      0.00   0.0  0
 690  CONST_06  C6   O7   C8   C9    180.00   0.0  0
 690  CONST_07  C29  C28  C10  C9      0.00   0.0  0
 690  CONST_08  C6   C5   C30  C8      0.00   0.0  0
 690  CONST_09  C28  C29  C30  C8      0.00   0.0  0
 690  CONST_10  C5   C6   O7   C8      0.00   0.0  0
 690  CONST_11  C34  C6   O7   C8    180.00   0.0  0
 690  CONST_12  C28  C10  C9   C8      0.00   0.0  0
 690  CONST_13  C30  C5   C6   O7      0.00   0.0  0
 690  CONST_16  C5   C30  C8   O7      0.00   0.0  0
 690  CONST_17  C29  C30  C8   O7    180.00   0.0  0
 690  CONST_18  C5   C30  C29  C28   180.00   0.0  0
 690  CONST_19  C6   C5   C30  C29   180.00   0.0  0
 690  CONST_20  C34  C6   C5   C30   180.00   0.0  0
 690  CONST_21  C6   O7   C8   C30     0.00   0.0  0
 690  CONST_24  C36  C35  C34  C6    180.00   0.0  0
 690  CONST_25  C39  C40  C34  C6    180.00   0.0  0
 690  CONST_26  C37  C36  C35  C34     0.00   0.0  0
 690  CONST_27  C37  C39  C40  C34     0.00   0.0  0
 690  CONST_28  C39  C37  C36  C35     0.00   0.0  0
 690  CONST_29  C39  C40  C34  C35     0.00   0.0  0
 690  CONST_30  C40  C34  C35  C36     0.00   0.0  0
 690  CONST_31  C40  C39  C37  C36     0.00   0.0  0
 690  CONST_32  C21  C20  C19  C18     0.00   0.0  0
 690  CONST_33  C21  C22  C23  C18     0.00   0.0  0
 690  CONST_34  C22  C23  C18  C19     0.00   0.0  0
 690  CONST_35  C22  C21  C20  C19     0.00   0.0  0
 690  CONST_36  C23  C18  C19  C20     0.00   0.0  0
 690  CONST_37  C23  C22  C21  C20     0.00   0.0  0
 690  CONST_38  C31  C28  C10  C9    180.00   0.0  0
 690  CONST_39  C30  C29  C28  C31   180.00   0.0  0
 690  CONST_40  C29  C28  C10  N11   180.00   0.0  0
 690  CONST_41  C31  C28  C10  N11     0.00   0.0  0
 690  CONST_42  C8   C9   C10  N11   180.00   0.0  0
 690  CONST_43  C3   C5   C30  C8    180.00   0.0  0
 690  CONST_44  C3   C5   C6   O7    180.00   0.0  0
 690  CONST_45  C3   C5   C30  C29     0.00   0.0  0
 690  CONST_46  C34  C6   C5   C3      0.00   0.0  0
 690  CONST_47  F38  C37  C36  C35   180.00   0.0  0
 690  CONST_48  F38  C37  C39  C40   180.00   0.0  0
 690  CONST_49  H10  C29  C28  C10   180.00   0.0  0
 690  CONST_50  H4   C9   C8   O7      0.00   0.0  0
 690  CONST_51  H15  C35  C34  C6      0.00   0.0  0
 690  CONST_52  H17  C40  C34  C6      0.00   0.0  0
 690  CONST_53  H16  C36  C35  C34   180.00   0.0  0
 690  CONST_54  H18  C39  C40  C34   180.00   0.0  0
 690  CONST_55  H28  C22  C23  C14     0.00   0.0  0
 690  CONST_56  H25  C19  C18  B16     0.00   0.0  0
 690  CONST_57  H26  C20  C19  C18   180.00   0.0  0
 690  CONST_58  H27  C21  C20  C19   180.00   0.0  0
 690  CONST_63  C1   N2   C3   C5    180.00   0.0  0
 690  CONST_64  H11  N2   C3   C5      0.00   0.0  0
 690  CONST_65  O4   C3   N2   C1      0.00   0.0  0
 690  Var_01    C33  C31  C28  C10  -160.50  30.0  1
 690  Var_02    C32  C33  C31  C28   108.29  30.0  1
 690  Var_03    C18  B16  O15  C14     0.93  30.0  1
 690  Var_04    C19  C18  B16  O15   179.65  30.0  1
 690  Var_05    N2   C3   C5   C30  -139.38  30.0  3
 690  Var_06    C10  N11  S24  O27    -3.59  30.0  2
 690  Var_07    C14  C13  C12  N11   177.73  30.0  3
 690  Var_08    C13  C12  N11  C10   -70.16  30.0  2
 690  Var_09    H1   C25  S24  O27    54.95  30.0  3
 690  Var_10    H12  C1   N2   C3     60.31  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
 690  chir_02  C14  O15  C23  C13  negativ
 690  chir_03  C31  C33  C32  C28  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
 690  plan-1  C6   0.020
 690  plan-1  C34  0.020
 690  plan-1  C35  0.020
 690  plan-1  C36  0.020
 690  plan-1  C40  0.020
 690  plan-1  C39  0.020
 690  plan-1  C37  0.020
 690  plan-1  F38  0.020
 690  plan-1  H15  0.020
 690  plan-1  H16  0.020
 690  plan-1  H17  0.020
 690  plan-1  H18  0.020
 690  plan-2  C14  0.020
 690  plan-2  B16  0.020
 690  plan-2  C18  0.020
 690  plan-2  C19  0.020
 690  plan-2  C20  0.020
 690  plan-2  C21  0.020
 690  plan-2  C22  0.020
 690  plan-2  C23  0.020
 690  plan-2  H25  0.020
 690  plan-2  H26  0.020
 690  plan-2  H27  0.020
 690  plan-2  H28  0.020
 690  plan-3  N11  0.020
 690  plan-3  C10  0.020
 690  plan-3  C9   0.020
 690  plan-3  C8   0.020
 690  plan-3  O7   0.020
 690  plan-3  C28  0.020
 690  plan-3  C31  0.020
 690  plan-3  C29  0.020
 690  plan-3  C30  0.020
 690  plan-3  C5   0.020
 690  plan-3  C3   0.020
 690  plan-3  C6   0.020
 690  plan-3  C34  0.020
 690  plan-3  H4   0.020
 690  plan-3  H10  0.020
 690  plan-4  C5   0.020
 690  plan-4  C3   0.020
 690  plan-4  N2   0.020
 690  plan-4  C1   0.020
 690  plan-4  O4   0.020
 690  plan-4  H11  0.020
 690  plan-5  S24  0.020
 690  plan-5  N11  0.020
 690  plan-5  C10  0.020
 690  plan-5  C12  0.020

