# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 00:13:58 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
#
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
 LU1  LU1  4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide  ligand  61  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LU1
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
 LU1  O14   O  O     0  -0.534  -3.0642  -3.1666  -1.5348
 LU1  C6    C  C     0   0.621  -2.7019  -2.3725  -0.6550
 LU1  C2    C  CR6   0  -0.145  -3.2099  -0.9760  -0.6575
 LU1  C3    C  CR6   0   0.240  -4.3316  -0.6972  -1.4446
 LU1  O20   O  OH1   0  -0.643  -4.9493  -1.6019  -2.2110
 LU1  C9    C  CR6   0   0.328  -4.8713   0.6005  -1.4437
 LU1  O21   O  OH1   0  -0.632  -5.9615   0.8914  -2.1783
 LU1  C10   C  CR16  0  -0.406  -4.2700   1.5957  -0.7020
 LU1  C4    C  CR16  0  -0.399  -2.6078   0.0546   0.0707
 LU1  C7    C  CR6   0   0.101  -3.1226   1.3397   0.0576
 LU1  C13   C  CR6   0   0.076  -2.4746   2.4227   0.8234
 LU1  C17   C  CR16  0  -0.291  -3.2373   3.3732   1.5033
 LU1  C24   C  CR16  0  -0.399  -2.6383   4.3887   2.2332
 LU1  C18   C  CR16  0  -0.319  -1.0835   2.5183   0.8888
 LU1  C25   C  CR16  0  -0.414  -0.4685   3.5241   1.6193
 LU1  C23   C  CR6   0   0.519  -1.2589   4.4441   2.2800
 LU1  F26   F  F     0  -0.315  -0.6698   5.4242   2.9843
 LU1  N16   N  NH1   0  -0.647  -1.8703  -2.7271   0.3269
 LU1  C27   C  CH2   0  -0.357  -1.2043  -4.0136   0.4316
 LU1  C19   C  C1    0  -0.238   0.2674  -3.8399   0.2131
 LU1  C15   C  C1    0  -0.246   1.1719  -4.0024   1.1718
 LU1  C12   C  CR15  0   0.021   2.6370  -3.7463   1.0550
 LU1  C11   C  CH2   0  -0.549   3.1456  -2.7112   2.0623
 LU1  C8    C  CR15  0  -0.013   4.3385  -2.1152   1.3302
 LU1  O22   O  OH1   0  -0.664   5.4593  -2.9619   1.3466
 LU1  C1    C  CR15  0   0.165   3.8238  -2.1178  -0.1114
 LU1  O5    O  O     0  -0.491   2.9784  -3.2145  -0.2292
 LU1  N28   N  NR5   0  -0.536   3.0963  -0.8892  -0.4199
 LU1  C29   C  CR56  0   0.492   3.6548   0.2539  -0.9094
 LU1  C30   C  CR56  0   0.083   2.6046   1.1675  -1.0255
 LU1  N31   N  N     0  -0.460   1.4308   0.5904  -0.6149
 LU1  C32   C  CR15  0   0.140   1.7656  -0.6165  -0.2647
 LU1  N33   N  N     0  -0.424   4.9180   0.4843  -1.2221
 LU1  C36   C  CR16  0   0.034   5.1070   1.7110  -1.6813
 LU1  N35   N  N     0  -0.434   4.1935   2.6697  -1.8394
 LU1  C34   C  CR6   0   0.234   2.9246   2.4292  -1.5181
 LU1  C37   C  CH3   0  -0.736   1.9081   3.5057  -1.6849
 LU1  HO20  H  HOH1  0   0.484  -4.3889  -2.4172  -2.1895
 LU1  HO21  H  HOH1  0   0.476  -6.2355   0.1212  -2.6913
 LU1  H10   H  HCR6  0   0.270  -4.6845   2.5960  -0.7445
 LU1  H4    H  HCR6  0   0.244  -1.7220  -0.1395   0.6614
 LU1  H17   H  HCR6  0   0.265  -4.3183   3.3159   1.4825
 LU1  H24   H  HCR6  0   0.281  -3.2368   5.1180   2.7631
 LU1  H18   H  HCR6  0   0.301  -0.4600   1.8184   0.3436
 LU1  H25   H  HCR6  0   0.274   0.6107   3.5950   1.6647
 LU1  HN16  H  HNH1  0   0.417  -1.6919  -2.0763   1.0739
 LU1  H27   H  HCH2  0   0.270  -1.4052  -4.4332   1.4184
 LU1  H27A  H  HCH2  0   0.272  -1.6362  -4.6864  -0.3070
 LU1  H19   H  H     0   0.265   0.5618  -3.5191  -0.7811
 LU1  H15   H  H     0   0.268   0.8556  -4.3371   2.1567
 LU1  H12   H  HCR5  0   0.262   3.1778  -4.6899   1.1946
 LU1  H11   H  HCH2  0   0.261   2.3914  -1.9438   2.2531
 LU1  H11A  H  HCH2  0   0.289   3.4107  -3.1541   3.0224
 LU1  H8    H  HCR5  0   0.264   4.5824  -1.1031   1.6713
 LU1  HO22  H  HOH1  0   0.461   5.7199  -3.1060   2.2620
 LU1  H1    H  HCR5  0   0.287   4.6404  -2.1812  -0.8347
 LU1  H32   H  HCR5  0   0.285   1.0734  -1.3570   0.1057
 LU1  H36   H  HCR6  0   0.261   6.1214   1.9691  -1.9621
 LU1  H37   H  HCH3  0   0.261   1.5820   3.8756  -0.7107
 LU1  H37A  H  HCH3  0   0.261   2.3164   4.3414  -2.2482
 LU1  H37B  H  HCH3  0   0.260   1.0198   3.1311  -2.1935

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
 LU1  O14  C6    double    1.239  0.020  1.239
 LU1  C2   C6    single    1.486  0.020  1.486
 LU1  C6   N16   single    1.335  0.020  1.335
 LU1  C4   C2    aromatic  1.398  0.020  1.398
 LU1  C2   C3    aromatic  1.398  0.020  1.398
 LU1  C9   C3    aromatic  1.405  0.020  1.405
 LU1  C3   O20   single    1.337  0.020  1.337
 LU1  O20  HO20  single    0.850  0.020  0.980
 LU1  C10  C9    aromatic  1.379  0.020  1.379
 LU1  C9   O21   single    1.346  0.020  1.346
 LU1  O21  HO21  single    0.850  0.020  0.980
 LU1  C7   C10   aromatic  1.400  0.020  1.400
 LU1  C10  H10   single    0.930  0.020  1.080
 LU1  C7   C4    aromatic  1.384  0.020  1.384
 LU1  C4   H4    single    0.930  0.020  1.080
 LU1  C13  C7    single    1.476  0.020  1.476
 LU1  C18  C13   aromatic  1.396  0.020  1.396
 LU1  C13  C17   aromatic  1.395  0.020  1.395
 LU1  C24  C17   aromatic  1.387  0.020  1.387
 LU1  C17  H17   single    0.930  0.020  1.080
 LU1  C23  C24   aromatic  1.381  0.020  1.381
 LU1  C24  H24   single    0.930  0.020  1.080
 LU1  C25  C18   aromatic  1.387  0.020  1.387
 LU1  C18  H18   single    0.930  0.020  1.080
 LU1  C25  C23   aromatic  1.381  0.020  1.381
 LU1  C25  H25   single    0.930  0.020  1.080
 LU1  F26  C23   single    1.343  0.020  1.343
 LU1  N16  C27   single    1.452  0.020  1.452
 LU1  N16  HN16  single    0.860  0.020  1.020
 LU1  C19  C27   single    1.498  0.020  1.498
 LU1  C27  H27   single    0.970  0.020  1.090
 LU1  C27  H27A  single    0.970  0.020  1.090
 LU1  C15  C19   double    1.328  0.020  1.328
 LU1  C19  H19   single    0.930  0.020  1.080
 LU1  C12  C15   single    1.492  0.020  1.492
 LU1  C15  H15   single    0.930  0.020  1.080
 LU1  C11  C12   single    1.531  0.020  1.531
 LU1  C12  O5    single    1.431  0.020  1.431
 LU1  C12  H12   single    0.970  0.020  1.090
 LU1  C11  C8    single    1.521  0.020  1.521
 LU1  C11  H11   single    0.970  0.020  1.090
 LU1  C11  H11A  single    0.970  0.020  1.090
 LU1  O22  C8    single    1.405  0.020  1.405
 LU1  C8   C1    single    1.531  0.020  1.531
 LU1  C8   H8    single    0.970  0.020  1.090
 LU1  O22  HO22  single    0.850  0.020  0.980
 LU1  C1   O5    single    1.390  0.020  1.390
 LU1  C1   N28   single    1.461  0.020  1.461
 LU1  C1   H1    single    0.970  0.020  1.090
 LU1  N28  C32   aromatic  1.367  0.020  1.367
 LU1  N28  C29   aromatic  1.363  0.020  1.363
 LU1  C29  N33   aromatic  1.322  0.020  1.322
 LU1  C29  C30   aromatic  1.397  0.020  1.397
 LU1  N31  C30   aromatic  1.371  0.020  1.371
 LU1  C30  C34   aromatic  1.392  0.020  1.392
 LU1  C32  N31   aromatic  1.301  0.020  1.301
 LU1  C32  H32   single    0.930  0.020  1.080
 LU1  N33  C36   aromatic  1.323  0.020  1.323
 LU1  C36  N35   aromatic  1.334  0.020  1.334
 LU1  C36  H36   single    0.930  0.020  1.080
 LU1  C34  N35   aromatic  1.331  0.020  1.331
 LU1  C34  C37   single    1.490  0.020  1.490
 LU1  C37  H37   single    0.970  0.020  1.090
 LU1  C37  H37A  single    0.970  0.020  1.090
 LU1  C37  H37B  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
 LU1  N16   C6   C2    117.64  3.000
 LU1  N16   C6   O14   122.28  3.000
 LU1  C2    C6   O14   120.07  3.000
 LU1  C4    C2   C3    119.45  3.000
 LU1  C3    C2   C6    117.55  3.000
 LU1  C4    C2   C6    122.99  3.000
 LU1  C9    C3   O20   116.60  3.000
 LU1  O20   C3   C2    123.94  3.000
 LU1  C9    C3   C2    119.46  3.000
 LU1  HO20  O20  C3    106.46  3.000
 LU1  C10   C9   O21   119.38  3.000
 LU1  O21   C9   C3    120.67  3.000
 LU1  C10   C9   C3    119.95  3.000
 LU1  HO21  O21  C9    110.33  3.000
 LU1  H10   C10  C7    120.25  3.000
 LU1  H10   C10  C9    118.57  3.000
 LU1  C7    C10  C9    121.15  3.000
 LU1  H4    C4   C7    118.43  3.000
 LU1  H4    C4   C2    120.30  3.000
 LU1  C7    C4   C2    121.27  3.000
 LU1  C13   C7   C4    120.85  3.000
 LU1  C13   C7   C10   120.47  3.000
 LU1  C4    C7   C10   118.67  3.000
 LU1  C18   C13  C17   118.37  3.000
 LU1  C17   C13  C7    120.83  3.000
 LU1  C18   C13  C7    120.79  3.000
 LU1  H17   C17  C24   118.70  3.000
 LU1  H17   C17  C13   120.01  3.000
 LU1  C24   C17  C13   121.28  3.000
 LU1  H24   C24  C23   120.58  3.000
 LU1  H24   C24  C17   120.83  3.000
 LU1  C23   C24  C17   118.59  3.000
 LU1  H18   C18  C25   118.56  3.000
 LU1  H18   C18  C13   120.34  3.000
 LU1  C25   C18  C13   121.08  3.000
 LU1  H25   C25  C23   120.45  3.000
 LU1  H25   C25  C18   120.78  3.000
 LU1  C23   C25  C18   118.77  3.000
 LU1  F26   C23  C25   119.07  3.000
 LU1  F26   C23  C24   119.02  3.000
 LU1  C25   C23  C24   121.91  3.000
 LU1  HN16  N16  C27   115.96  3.000
 LU1  HN16  N16  C6    118.99  3.000
 LU1  C27   N16  C6    125.04  3.000
 LU1  H27A  C27  H27   107.63  3.000
 LU1  H27A  C27  C19   111.26  3.000
 LU1  H27   C27  C19   110.95  3.000
 LU1  H27A  C27  N16   108.46  3.000
 LU1  H27   C27  N16   108.75  3.000
 LU1  C19   C27  N16   109.71  3.000
 LU1  H19   C19  C15   120.84  3.000
 LU1  H19   C19  C27   115.75  3.000
 LU1  C15   C19  C27   123.34  3.000
 LU1  H15   C15  C12   114.17  3.000
 LU1  H15   C15  C19   119.57  3.000
 LU1  C12   C15  C19   126.25  3.000
 LU1  H12   C12  O5    108.44  3.000
 LU1  H12   C12  C11   109.52  3.000
 LU1  O5    C12  C11   105.06  3.000
 LU1  H12   C12  C15   109.06  3.000
 LU1  O5    C12  C15   111.61  3.000
 LU1  C11   C12  C15   113.00  3.000
 LU1  H11A  C11  H11   107.42  3.000
 LU1  H11A  C11  C8    113.10  3.000
 LU1  H11   C11  C8    110.50  3.000
 LU1  H11A  C11  C12   112.67  3.000
 LU1  H11   C11  C12   111.12  3.000
 LU1  C8    C11  C12   102.05  3.000
 LU1  H8    C8   C1    111.69  3.000
 LU1  H8    C8   O22   112.06  3.000
 LU1  C1    C8   O22   106.16  3.000
 LU1  H8    C8   C11   112.75  3.000
 LU1  C1    C8   C11   100.89  3.000
 LU1  O22   C8   C11   112.58  3.000
 LU1  HO22  O22  C8    108.50  3.000
 LU1  H1    C1   N28   106.33  3.000
 LU1  H1    C1   O5    110.65  3.000
 LU1  N28   C1   O5    110.05  3.000
 LU1  H1    C1   C8    111.85  3.000
 LU1  N28   C1   C8    111.41  3.000
 LU1  O5    C1   C8    106.60  3.000
 LU1  C1    O5   C12   111.24  3.000
 LU1  C32   N28  C29   105.79  3.000
 LU1  C29   N28  C1    125.25  3.000
 LU1  C32   N28  C1    128.94  3.000
 LU1  N33   C29  C30   125.80  3.000
 LU1  C30   C29  N28   105.68  3.000
 LU1  N33   C29  N28   128.52  3.000
 LU1  C34   C30  N31   133.19  3.000
 LU1  C34   C30  C29   116.71  3.000
 LU1  N31   C30  C29   110.09  3.000
 LU1  C32   N31  C30   104.53  3.000
 LU1  H32   C32  N31   124.33  3.000
 LU1  H32   C32  N28   121.76  3.000
 LU1  N31   C32  N28   113.90  3.000
 LU1  C36   N33  C29   112.35  3.000
 LU1  H36   C36  N35   116.05  3.000
 LU1  H36   C36  N33   116.38  3.000
 LU1  N35   C36  N33   127.56  3.000
 LU1  C34   N35  C36   119.64  3.000
 LU1  C37   C34  N35   119.53  3.000
 LU1  C37   C34  C30   122.53  3.000
 LU1  N35   C34  C30   117.94  3.000
 LU1  H37B  C37  H37A  109.18  3.000
 LU1  H37B  C37  H37   106.82  3.000
 LU1  H37A  C37  H37   108.31  3.000
 LU1  H37B  C37  C34   111.09  3.000
 LU1  H37A  C37  C34   110.92  3.000
 LU1  H37   C37  C34   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
 LU1  CONST_01  C10   C7   C4   C2      0.00   0.0  0
 LU1  CONST_02  C13   C7   C4   C2    180.00   0.0  0
 LU1  CONST_03  C10   C9   C3   C2      0.00   0.0  0
 LU1  CONST_04  C7    C4   C2   C3      0.00   0.0  0
 LU1  CONST_05  C7    C10  C9   C3      0.00   0.0  0
 LU1  CONST_06  C4    C2   C3   C9      0.00   0.0  0
 LU1  CONST_07  C4    C7   C10  C9      0.00   0.0  0
 LU1  CONST_08  C13   C7   C10  C9    180.00   0.0  0
 LU1  CONST_13  C25   C18  C13  C7    180.00   0.0  0
 LU1  CONST_14  C24   C17  C13  C7    180.00   0.0  0
 LU1  CONST_15  C23   C25  C18  C13     0.00   0.0  0
 LU1  CONST_16  C23   C24  C17  C13     0.00   0.0  0
 LU1  CONST_17  C25   C18  C13  C17     0.00   0.0  0
 LU1  CONST_18  C25   C23  C24  C17     0.00   0.0  0
 LU1  CONST_19  C18   C13  C17  C24     0.00   0.0  0
 LU1  CONST_20  C18   C25  C23  C24     0.00   0.0  0
 LU1  CONST_21  C30   N31  C32  N28     0.00   0.0  0
 LU1  CONST_22  C36   N33  C29  N28   180.00   0.0  0
 LU1  CONST_23  N31   C30  C29  N28     0.00   0.0  0
 LU1  CONST_24  C34   C30  C29  N28   180.00   0.0  0
 LU1  CONST_25  N31   C32  N28  C29     0.00   0.0  0
 LU1  CONST_26  N35   C36  N33  C29     0.00   0.0  0
 LU1  CONST_27  C32   N31  C30  C29     0.00   0.0  0
 LU1  CONST_28  N35   C34  C30  C29     0.00   0.0  0
 LU1  CONST_29  C32   N28  C29  C30     0.00   0.0  0
 LU1  CONST_30  C36   N33  C29  C30     0.00   0.0  0
 LU1  CONST_31  C36   N35  C34  C30     0.00   0.0  0
 LU1  CONST_32  N33   C29  C30  N31   180.00   0.0  0
 LU1  CONST_33  N35   C34  C30  N31   180.00   0.0  0
 LU1  CONST_34  N33   C29  N28  C32   180.00   0.0  0
 LU1  CONST_35  C34   C30  N31  C32   180.00   0.0  0
 LU1  CONST_36  C34   C30  C29  N33     0.00   0.0  0
 LU1  CONST_37  C34   N35  C36  N33     0.00   0.0  0
 LU1  CONST_38  N31   C32  N28  C1    180.00   0.0  0
 LU1  CONST_39  N33   C29  N28  C1      0.00   0.0  0
 LU1  CONST_40  C30   C29  N28  C1    180.00   0.0  0
 LU1  CONST_41  C7    C4   C2   C6    180.00   0.0  0
 LU1  CONST_42  C9    C3   C2   C6    180.00   0.0  0
 LU1  CONST_43  O21   C9   C3   C2    180.00   0.0  0
 LU1  CONST_44  C4    C2   C3   O20   180.00   0.0  0
 LU1  CONST_45  C10   C9   C3   O20   180.00   0.0  0
 LU1  CONST_46  C7    C10  C9   O21   180.00   0.0  0
 LU1  CONST_47  F26   C23  C24  C17   180.00   0.0  0
 LU1  CONST_48  F26   C23  C25  C18   180.00   0.0  0
 LU1  CONST_49  C37   C34  C30  C29   180.00   0.0  0
 LU1  CONST_50  C37   C34  C30  N31     0.00   0.0  0
 LU1  CONST_51  C37   C34  N35  C36   180.00   0.0  0
 LU1  CONST_52  H4    C4   C2   C3    180.00   0.0  0
 LU1  CONST_53  H10   C10  C9   C3    180.00   0.0  0
 LU1  CONST_54  H18   C18  C13  C7      0.00   0.0  0
 LU1  CONST_55  H17   C17  C13  C7      0.00   0.0  0
 LU1  CONST_56  H25   C25  C18  C13   180.00   0.0  0
 LU1  CONST_57  H24   C24  C17  C13   180.00   0.0  0
 LU1  CONST_58  H32   C32  N28  C1      0.00   0.0  0
 LU1  CONST_59  H36   C36  N33  C29   180.00   0.0  0
 LU1  CONST_60  C27   N16  C6   C2    180.00   0.0  0
 LU1  CONST_61  HN16  N16  C6   C2      0.00   0.0  0
 LU1  CONST_62  C27   N16  C6   O14     0.00   0.0  0
 LU1  Var_01    C4    C2   C6   O14  -163.26  30.0  2
 LU1  Var_02    H37   C37  C34  C30    70.42  30.0  2
 LU1  Var_03    C12   C15  C19  C27  -175.01   0.0  2
 LU1  Var_04    C19   C27  N16  C6    111.33  30.0  3
 LU1  Var_05    C15   C19  C27  N16   111.43  30.0  1

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
 LU1  chir_01  C12  C15  C11  O5   positiv
 LU1  chir_02  C8   O22  C1   C11  negativ
 LU1  chir_03  C1   O5   N28  C8   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
 LU1  plan-1  C6    0.020
 LU1  plan-1  C2    0.020
 LU1  plan-1  C3    0.020
 LU1  plan-1  O20   0.020
 LU1  plan-1  C9    0.020
 LU1  plan-1  O21   0.020
 LU1  plan-1  C10   0.020
 LU1  plan-1  C4    0.020
 LU1  plan-1  C7    0.020
 LU1  plan-1  C13   0.020
 LU1  plan-1  H10   0.020
 LU1  plan-1  H4    0.020
 LU1  plan-2  C7    0.020
 LU1  plan-2  C13   0.020
 LU1  plan-2  C17   0.020
 LU1  plan-2  C24   0.020
 LU1  plan-2  C18   0.020
 LU1  plan-2  C25   0.020
 LU1  plan-2  C23   0.020
 LU1  plan-2  F26   0.020
 LU1  plan-2  H17   0.020
 LU1  plan-2  H24   0.020
 LU1  plan-2  H18   0.020
 LU1  plan-2  H25   0.020
 LU1  plan-3  C1    0.020
 LU1  plan-3  N28   0.020
 LU1  plan-3  C29   0.020
 LU1  plan-3  C30   0.020
 LU1  plan-3  N31   0.020
 LU1  plan-3  C32   0.020
 LU1  plan-3  N33   0.020
 LU1  plan-3  C36   0.020
 LU1  plan-3  N35   0.020
 LU1  plan-3  C34   0.020
 LU1  plan-3  C37   0.020
 LU1  plan-3  H32   0.020
 LU1  plan-3  H36   0.020
 LU1  plan-4  O14   0.020
 LU1  plan-4  C6    0.020
 LU1  plan-4  C2    0.020
 LU1  plan-4  N16   0.020
 LU1  plan-4  C27   0.020
 LU1  plan-4  HN16  0.020
 LU1  plan-5  C27   0.020
 LU1  plan-5  C19   0.020
 LU1  plan-5  C15   0.020
 LU1  plan-5  C12   0.020
 LU1  plan-5  H19   0.020
 LU1  plan-5  H15   0.020

