# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:34:09 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
#
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
 518  518  N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide  ligand  66  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_518
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
 518  C1    C  CR6   0   0.383   -2.7826  -0.8632  -0.0525
 518  C2    C  CR16  0  -0.298   -1.6733  -0.0199  -0.1269
 518  C3    C  CR16  0  -0.287   -0.3985  -0.5587  -0.1969
 518  C4    C  CR6   0  -0.013   -0.1856  -1.9367  -0.1954
 518  C5    C  CR16  0  -0.305   -1.3037  -2.7715  -0.1167
 518  C6    C  CR16  0  -0.334   -2.5749  -2.2464  -0.0470
 518  C7    C  CR5   0   0.427    1.1411  -2.5168  -0.2730
 518  C8    C  CR15  0  -0.378    1.5783  -3.8106  -0.3331
 518  C9    C  CR15  0  -0.303    2.9908  -3.7547  -0.3953
 518  C10   C  CR5   0   0.220    3.3210  -2.4365  -0.3702
 518  O11   O  O     0  -0.449    2.1988  -1.6849  -0.2963
 518  C12   C  C     0   0.500    4.6401  -1.7982  -0.3878
 518  O13   O  O     0  -0.485    5.6498  -2.4885  -0.4453
 518  N14   N  NH1   0  -0.657    4.6724  -0.4541  -0.3533
 518  C15   C  CH1   0  -0.180    5.9265   0.2369  -0.2182
 518  C16   C  C     0   0.552    6.5523  -0.0643   1.1492
 518  C17   C  CH1   0  -0.270    5.7703   1.7523  -0.4241
 518  N18   N  NH1   0  -0.625    7.8754   0.1250   1.2074
 518  O19   O  O     0  -0.491    5.8841  -0.4121   2.1102
 518  N20   N  NH1   0  -0.761   -4.1064  -0.4333   0.0269
 518  C21   C  CH3   0  -0.513    8.6323  -0.0453   2.4252
 518  C22   C  CH2   0  -0.413    5.3295   2.0856  -1.8502
 518  C23   C  CH2   0  -0.435    5.3007   3.5942  -2.0778
 518  C24   C  CH2   0  -0.431    4.4115   4.2943  -1.0557
 518  C25   C  CH2   0  -0.429    4.8294   3.9460   0.3688
 518  C26   C  CH2   0  -0.432    4.8562   2.4362   0.5943
 518  C27   C  C     0   0.492   -4.5973   0.8266  -0.0647
 518  C28   C  CR5   0   0.240   -6.0624   0.9281   0.0415
 518  O29   O  O     0  -0.452   -3.9290   1.8329  -0.2256
 518  O30   O  O     0  -0.471   -6.7954  -0.2027   0.2328
 518  C31   C  CR15  0  -0.350   -6.8457   2.0283  -0.0279
 518  C32   C  CR56  0   0.056   -8.1895   1.5619   0.1309
 518  C33   C  CR56  0   0.382   -8.0894   0.1770   0.2876
 518  C34   C  CR16  0  -0.338   -9.1809  -0.6553   0.4695
 518  C35   C  CR16  0  -0.265  -10.4197  -0.0377   0.4904
 518  C36   C  CR16  0  -0.260  -10.5540   1.3507   0.3350
 518  C37   C  CR16  0  -0.329   -9.4511   2.1628   0.1552
 518  H2    H  HCR6  0   0.287   -1.7861   1.0512  -0.1306
 518  H3    H  HCR6  0   0.260    0.4365   0.1268  -0.2535
 518  H5    H  HCR6  0   0.260   -1.1860  -3.8471  -0.1085
 518  H6    H  HCR6  0   0.279   -3.4220  -2.9191   0.0100
 518  H8    H  HCR5  0   0.272    0.9656  -4.6974  -0.3334
 518  H9    H  HCR5  0   0.278    3.6765  -4.5840  -0.4494
 518  HN14  H  HNH1  0   0.400    3.8194   0.0598  -0.1990
 518  H15   H  HCH1  0   0.279    6.6081  -0.1239  -0.9956
 518  H17   H  HCH1  0   0.245    6.7763   2.1665  -0.2892
 518  HN20  H  HNH1  0   0.427   -4.7803  -1.1769   0.1404
 518  H21   H  HCH3  0   0.237    8.6059  -1.0773   2.7773
 518  H21A  H  HCH3  0   0.251    9.6663   0.2227   2.2285
 518  H22   H  HCH2  0   0.233    6.0051   1.6090  -2.5659
 518  H22A  H  HCH2  0   0.215    4.3329   1.6735  -2.0406
 518  H23   H  HCH2  0   0.213    6.3200   3.9879  -2.0033
 518  H23A  H  HCH2  0   0.231    4.9582   3.8105  -3.0923
 518  H24   H  HCH2  0   0.229    4.4416   5.3764  -1.2046
 518  H24A  H  HCH2  0   0.210    3.3713   3.9881  -1.2113
 518  H25   H  HCH2  0   0.214    5.8246   4.3574   0.5685
 518  H25A  H  HCH2  0   0.231    4.1520   4.4128   1.0874
 518  H26   H  HCH2  0   0.209    3.8314   2.0564   0.5048
 518  H26A  H  HCH2  0   0.244    5.1779   2.2191   1.6150
 518  H31   H  HCR5  0   0.279   -6.5134   3.0427  -0.1768
 518  H34   H  HCR6  0   0.277   -9.0740  -1.7251   0.5866
 518  H35   H  HCR6  0   0.268  -11.3062  -0.6418   0.6302
 518  H36   H  HCR6  0   0.263  -11.5432   1.7883   0.3569
 518  H37   H  HCR6  0   0.266   -9.5599   3.2328   0.0371
 518  H28   H  HNH1  0   0.407    8.3737   0.3671   0.3670
 518  H29   H  HCH3  0   0.239    8.2568   0.5968   3.2220

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
 518  C1   C6    aromatic  1.399  0.020  1.399
 518  C1   C2    aromatic  1.395  0.020  1.395
 518  C2   C3    aromatic  1.386  0.020  1.386
 518  C2   H2    single    0.930  0.020  1.080
 518  C3   C4    aromatic  1.394  0.020  1.394
 518  C3   H3    single    0.930  0.020  1.080
 518  C4   C7    single    1.450  0.020  1.450
 518  C5   C4    aromatic  1.398  0.020  1.398
 518  C5   H5    single    0.930  0.020  1.080
 518  C6   C5    aromatic  1.377  0.020  1.377
 518  C6   H6    single    0.930  0.020  1.080
 518  C7   C8    aromatic  1.367  0.020  1.367
 518  C7   O11   aromatic  1.346  0.020  1.346
 518  C8   C9    aromatic  1.415  0.020  1.415
 518  C8   H8    single    0.930  0.020  1.080
 518  C9   C10   aromatic  1.359  0.020  1.359
 518  C9   H9    single    0.930  0.020  1.080
 518  C10  C12   single    1.465  0.020  1.465
 518  O11  C10   aromatic  1.353  0.020  1.353
 518  C12  O13   double    1.224  0.020  1.224
 518  N14  C12   single    1.345  0.020  1.345
 518  N14  C15   single    1.438  0.020  1.438
 518  N14  HN14  single    0.860  0.020  1.020
 518  C15  H15   single    0.970  0.020  1.090
 518  C16  C15   single    1.534  0.020  1.534
 518  C16  N18   single    1.338  0.020  1.338
 518  C17  C15   single    1.537  0.020  1.537
 518  C17  C26   single    1.530  0.020  1.530
 518  C17  H17   single    0.970  0.020  1.090
 518  O19  C16   double    1.221  0.020  1.221
 518  N20  C1    single    1.394  0.020  1.394
 518  N20  HN20  single    0.860  0.020  1.020
 518  C21  N18   single    1.444  0.020  1.444
 518  C21  H21   single    0.970  0.020  1.090
 518  C21  H21A  single    0.970  0.020  1.090
 518  C22  C17   single    1.529  0.020  1.529
 518  C22  H22   single    0.970  0.020  1.090
 518  C22  H22A  single    0.970  0.020  1.090
 518  C23  C22   single    1.526  0.020  1.526
 518  C23  C24   single    1.525  0.020  1.525
 518  C23  H23   single    0.970  0.020  1.090
 518  C23  H23A  single    0.970  0.020  1.090
 518  C24  C25   single    1.525  0.020  1.525
 518  C24  H24   single    0.970  0.020  1.090
 518  C24  H24A  single    0.970  0.020  1.090
 518  C25  C26   single    1.527  0.020  1.527
 518  C25  H25   single    0.970  0.020  1.090
 518  C25  H25A  single    0.970  0.020  1.090
 518  C26  H26   single    0.970  0.020  1.090
 518  C26  H26A  single    0.970  0.020  1.090
 518  C27  N20   single    1.355  0.020  1.355
 518  C27  O29   double    1.219  0.020  1.219
 518  C28  C27   single    1.472  0.020  1.472
 518  O30  C28   aromatic  1.361  0.020  1.361
 518  C31  C28   aromatic  1.352  0.020  1.352
 518  C31  H31   single    0.930  0.020  1.080
 518  C32  C31   aromatic  1.431  0.020  1.431
 518  C33  O30   aromatic  1.350  0.020  1.350
 518  C33  C32   aromatic  1.397  0.020  1.397
 518  C34  C33   aromatic  1.385  0.020  1.385
 518  C34  H34   single    0.930  0.020  1.080
 518  C35  C34   aromatic  1.384  0.020  1.384
 518  C35  C36   aromatic  1.403  0.020  1.403
 518  C35  H35   single    0.930  0.020  1.080
 518  C36  C37   aromatic  1.381  0.020  1.381
 518  C36  H36   single    0.930  0.020  1.080
 518  C37  C32   aromatic  1.398  0.020  1.398
 518  C37  H37   single    0.930  0.020  1.080
 518  N18  H28   single    0.860  0.020  1.020
 518  C21  H29   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
 518  N20   C1   C6    116.47  3.000
 518  N20   C1   C2    124.85  3.000
 518  C6    C1   C2    118.67  3.000
 518  H2    C2   C3    118.87  3.000
 518  H2    C2   C1    121.20  3.000
 518  C3    C2   C1    119.93  3.000
 518  H3    C3   C4    120.56  3.000
 518  H3    C3   C2    117.80  3.000
 518  C4    C3   C2    121.64  3.000
 518  C7    C4   C5    119.73  3.000
 518  C5    C4   C3    117.92  3.000
 518  C7    C4   C3    122.34  3.000
 518  H5    C5   C6    118.62  3.000
 518  C6    C5   C4    120.90  3.000
 518  H5    C5   C4    120.48  3.000
 518  H6    C6   C5    119.19  3.000
 518  H6    C6   C1    119.88  3.000
 518  C5    C6   C1    120.92  3.000
 518  O11   C7   C8    109.45  3.000
 518  O11   C7   C4    118.21  3.000
 518  C8    C7   C4    132.35  3.000
 518  H8    C8   C9    126.87  3.000
 518  H8    C8   C7    126.65  3.000
 518  C9    C8   C7    106.49  3.000
 518  H9    C9   C10   126.36  3.000
 518  H9    C9   C8    127.38  3.000
 518  C10   C9   C8    106.26  3.000
 518  C12   C10  O11   120.36  3.000
 518  O11   C10  C9    109.77  3.000
 518  C12   C10  C9    129.86  3.000
 518  C10   O11  C7    108.03  3.000
 518  N14   C12  O13   123.01  3.000
 518  N14   C12  C10   117.17  3.000
 518  O13   C12  C10   119.82  3.000
 518  HN14  N14  C15   118.60  3.000
 518  HN14  N14  C12   119.55  3.000
 518  C15   N14  C12   120.23  3.000
 518  H15   C15  C17   107.04  3.000
 518  C17   C15  C16   110.76  3.000
 518  H15   C15  C16   108.32  3.000
 518  C17   C15  N14   111.87  3.000
 518  C16   C15  N14   110.19  3.000
 518  H15   C15  N14   108.53  3.000
 518  O19   C16  N18   123.18  3.000
 518  O19   C16  C15   122.31  3.000
 518  N18   C16  C15   114.49  3.000
 518  H17   C17  C26   107.31  3.000
 518  H17   C17  C22   107.27  3.000
 518  C26   C17  C22   110.55  3.000
 518  C22   C17  C15   111.65  3.000
 518  H17   C17  C15   105.23  3.000
 518  C26   C17  C15   114.35  3.000
 518  H28   N18  C21   118.23  3.000
 518  H28   N18  C16   119.17  3.000
 518  C21   N18  C16   122.58  3.000
 518  HN20  N20  C27   116.77  3.000
 518  C27   N20  C1    128.81  3.000
 518  HN20  N20  C1    114.39  3.000
 518  H29   C21  H21A  108.36  3.000
 518  H29   C21  H21   108.24  3.000
 518  H21A  C21  H21   108.36  3.000
 518  H29   C21  N18   111.50  3.000
 518  H21A  C21  N18   108.50  3.000
 518  H21   C21  N18   111.79  3.000
 518  H22A  C22  H22   106.53  3.000
 518  H22A  C22  C23   109.20  3.000
 518  H22   C22  C23   110.17  3.000
 518  C23   C22  C17   111.10  3.000
 518  H22A  C22  C17   110.03  3.000
 518  H22   C22  C17   109.71  3.000
 518  H23A  C23  H23   106.48  3.000
 518  H23A  C23  C24   110.42  3.000
 518  H23   C23  C24   109.39  3.000
 518  H23A  C23  C22   109.89  3.000
 518  H23   C23  C22   109.13  3.000
 518  C24   C23  C22   111.40  3.000
 518  H24A  C24  H24   106.48  3.000
 518  H24A  C24  C25   109.21  3.000
 518  H24   C24  C25   110.24  3.000
 518  H24A  C24  C23   109.27  3.000
 518  H24   C24  C23   110.32  3.000
 518  C25   C24  C23   111.19  3.000
 518  H25A  C25  H25   106.44  3.000
 518  H25A  C25  C26   109.65  3.000
 518  H25   C25  C26   109.18  3.000
 518  H25A  C25  C24   110.30  3.000
 518  H25   C25  C24   109.49  3.000
 518  C26   C25  C24   111.64  3.000
 518  H26A  C26  H26   106.42  3.000
 518  H26A  C26  C25   109.87  3.000
 518  H26   C26  C25   108.31  3.000
 518  H26A  C26  C17   110.94  3.000
 518  H26   C26  C17   110.44  3.000
 518  C25   C26  C17   110.75  3.000
 518  O29   C27  C28   119.89  3.000
 518  C28   C27  N20   114.81  3.000
 518  O29   C27  N20   125.30  3.000
 518  C31   C28  O30   111.79  3.000
 518  C31   C28  C27   128.96  3.000
 518  O30   C28  C27   119.26  3.000
 518  C33   O30  C28   106.75  3.000
 518  H31   C31  C32   127.70  3.000
 518  C32   C31  C28   105.85  3.000
 518  H31   C31  C28   126.45  3.000
 518  C37   C32  C33   119.26  3.000
 518  C37   C32  C31   135.18  3.000
 518  C33   C32  C31   105.55  3.000
 518  C34   C33  C32   123.64  3.000
 518  C34   C33  O30   126.30  3.000
 518  C32   C33  O30   110.06  3.000
 518  H34   C34  C35   121.88  3.000
 518  C35   C34  C33   116.05  3.000
 518  H34   C34  C33   122.07  3.000
 518  H35   C35  C36   119.23  3.000
 518  H35   C35  C34   119.08  3.000
 518  C36   C35  C34   121.68  3.000
 518  H36   C36  C37   119.66  3.000
 518  H36   C36  C35   119.04  3.000
 518  C37   C36  C35   121.31  3.000
 518  H37   C37  C36   121.02  3.000
 518  H37   C37  C32   120.94  3.000
 518  C36   C37  C32   118.05  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
 518  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 518  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 518  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 518  CONST_04  C7    C4   C3   C2   180.00   0.0  0
 518  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 518  CONST_06  C6    C1   C2   C3     0.00   0.0  0
 518  CONST_07  C8    C7   C4   C3   180.00   0.0  0
 518  CONST_08  O11   C7   C4   C3     0.00   0.0  0
 518  CONST_09  C6    C5   C4   C3     0.00   0.0  0
 518  CONST_10  C9    C8   C7   C4   180.00   0.0  0
 518  CONST_11  C10   O11  C7   C4   180.00   0.0  0
 518  CONST_12  C8    C7   C4   C5     0.00   0.0  0
 518  CONST_13  O11   C7   C4   C5   180.00   0.0  0
 518  CONST_14  C7    C4   C5   C6   180.00   0.0  0
 518  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 518  CONST_16  C9    C10  O11  C7     0.00   0.0  0
 518  CONST_17  C10   O11  C7   C8     0.00   0.0  0
 518  CONST_18  O11   C10  C9   C8     0.00   0.0  0
 518  CONST_19  O11   C7   C8   C9     0.00   0.0  0
 518  CONST_20  C32   C33  O30  C28    0.00   0.0  0
 518  CONST_21  C34   C33  O30  C28  180.00   0.0  0
 518  CONST_22  C33   C32  C31  C28    0.00   0.0  0
 518  CONST_23  C37   C32  C31  C28  180.00   0.0  0
 518  CONST_24  C32   C31  C28  O30    0.00   0.0  0
 518  CONST_25  C31   C32  C33  O30    0.00   0.0  0
 518  CONST_26  C37   C32  C33  O30  180.00   0.0  0
 518  CONST_27  C35   C34  C33  O30  180.00   0.0  0
 518  CONST_28  C33   O30  C28  C31    0.00   0.0  0
 518  CONST_29  C34   C33  C32  C31  180.00   0.0  0
 518  CONST_30  C36   C37  C32  C31  180.00   0.0  0
 518  CONST_31  C35   C34  C33  C32    0.00   0.0  0
 518  CONST_32  C35   C36  C37  C32    0.00   0.0  0
 518  CONST_33  C36   C37  C32  C33    0.00   0.0  0
 518  CONST_34  C36   C35  C34  C33    0.00   0.0  0
 518  CONST_35  C37   C32  C33  C34    0.00   0.0  0
 518  CONST_36  C37   C36  C35  C34    0.00   0.0  0
 518  CONST_37  N20   C1   C2   C3   180.00   0.0  0
 518  CONST_38  N20   C1   C6   C5   180.00   0.0  0
 518  CONST_39  C12   C10  O11  C7   180.00   0.0  0
 518  CONST_40  C12   C10  C9   C8   180.00   0.0  0
 518  CONST_41  C33   O30  C28  C27  180.00   0.0  0
 518  CONST_42  C32   C31  C28  C27  180.00   0.0  0
 518  CONST_43  H5    C5   C6   C1   180.00   0.0  0
 518  CONST_44  H3    C3   C2   C1   180.00   0.0  0
 518  CONST_45  H6    C6   C1   C2   180.00   0.0  0
 518  CONST_46  H2    C2   C3   C4   180.00   0.0  0
 518  CONST_47  H8    C8   C7   C4     0.00   0.0  0
 518  CONST_48  H9    C9   C8   C7   180.00   0.0  0
 518  CONST_49  H31   C31  C28  O30  180.00   0.0  0
 518  CONST_50  H34   C34  C33  O30    0.00   0.0  0
 518  CONST_51  H37   C37  C32  C31    0.00   0.0  0
 518  CONST_52  H36   C36  C37  C32  180.00   0.0  0
 518  CONST_53  H35   C35  C34  C33  180.00   0.0  0
 518  CONST_54  C28   C27  N20  C1   180.00   0.0  0
 518  CONST_55  C27   N20  C1   C2     0.00   0.0  0
 518  CONST_56  C27   N20  C1   C6   180.00   0.0  0
 518  CONST_57  HN20  N20  C1   C2   180.00   0.0  0
 518  CONST_58  O29   C27  N20  C1     0.00   0.0  0
 518  CONST_59  C15   N14  C12  C10  180.00   0.0  0
 518  CONST_60  HN14  N14  C12  C10    0.00   0.0  0
 518  CONST_61  C15   N14  C12  O13    0.00   0.0  0
 518  CONST_62  C21   N18  C16  C15  180.00   0.0  0
 518  CONST_63  C21   N18  C16  O19    0.00   0.0  0
 518  CONST_64  H28   N18  C16  C15    0.00   0.0  0
 518  Var_01    C24   C25  C26  C17   55.96  30.0  1
 518  Var_02    C24   C23  C22  C17  -55.80  30.0  1
 518  Var_03    C25   C24  C23  C22   54.65  30.0  1
 518  Var_04    C26   C25  C24  C23  -54.89  30.0  1
 518  Var_05    O13   C12  C10  C9     0.75  30.0  2
 518  Var_06    O30   C28  C27  N20    0.74  30.0  3
 518  Var_07    H21   C21  N18  C16   63.95  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
 518  chir_01  C15  N14  C16  C17  positiv
 518  chir_02  C17  C22  C26  C15  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
 518  plan-1  C4    0.020
 518  plan-1  C7    0.020
 518  plan-1  C8    0.020
 518  plan-1  C9    0.020
 518  plan-1  C10   0.020
 518  plan-1  O11   0.020
 518  plan-1  C12   0.020
 518  plan-1  H8    0.020
 518  plan-1  H9    0.020
 518  plan-2  C1    0.020
 518  plan-2  C2    0.020
 518  plan-2  C3    0.020
 518  plan-2  C4    0.020
 518  plan-2  C5    0.020
 518  plan-2  C6    0.020
 518  plan-2  C7    0.020
 518  plan-2  N20   0.020
 518  plan-2  H2    0.020
 518  plan-2  H3    0.020
 518  plan-2  H5    0.020
 518  plan-2  H6    0.020
 518  plan-3  C27   0.020
 518  plan-3  C28   0.020
 518  plan-3  O30   0.020
 518  plan-3  C31   0.020
 518  plan-3  C32   0.020
 518  plan-3  C33   0.020
 518  plan-3  C34   0.020
 518  plan-3  C35   0.020
 518  plan-3  C36   0.020
 518  plan-3  C37   0.020
 518  plan-3  H31   0.020
 518  plan-3  H34   0.020
 518  plan-3  H35   0.020
 518  plan-3  H36   0.020
 518  plan-3  H37   0.020
 518  plan-4  C15   0.020
 518  plan-4  C16   0.020
 518  plan-4  N18   0.020
 518  plan-4  O19   0.020
 518  plan-4  C21   0.020
 518  plan-4  H28   0.020
 518  plan-5  C1    0.020
 518  plan-5  N20   0.020
 518  plan-5  C27   0.020
 518  plan-5  C28   0.020
 518  plan-5  O29   0.020
 518  plan-5  HN20  0.020
 518  plan-6  C10   0.020
 518  plan-6  C12   0.020
 518  plan-6  O13   0.020
 518  plan-6  N14   0.020
 518  plan-6  C15   0.020
 518  plan-6  HN14  0.020

