# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:59:24 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
#
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
 6CA  6CA  '4'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid'  ligand  68  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6CA
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
 6CA  O35   O  O      0  -0.575  20.9966  45.1651  37.8788
 6CA  C33   C  C      0   0.446  20.9420  44.6169  38.9910
 6CA  O34   O  OC    -1  -0.606  19.9528  44.6650  39.7700
 6CA  C32   C  CR6    0  -0.227  22.1660  43.8425  39.4525
 6CA  C36   C  CR16   0  -0.283  23.3212  43.9153  38.6783
 6CA  C37   C  CR16   0  -0.286  24.4991  43.2770  39.0310
 6CA  C38   C  CR16   0  -0.252  24.5280  42.5456  40.2120
 6CA  C39   C  CR16   0  -0.348  23.4020  42.4454  41.0079
 6CA  C31   C  CR6    0   0.345  22.1972  43.0719  40.6448
 6CA  N30   N  NH1    0  -0.813  21.0690  42.9963  41.4159
 6CA  C27   C  CR6    0   0.326  20.8161  42.2060  42.5317
 6CA  C28   C  CR16   0  -0.331  20.0393  42.7338  43.5623
 6CA  C29   C  CR16   0  -0.360  19.6937  41.9824  44.6771
 6CA  C26   C  CR16   0  -0.308  21.2359  40.8772  42.6544
 6CA  C25   C  CR16   0  -0.345  20.9191  40.1323  43.7762
 6CA  C24   C  CR6    0   0.374  20.1436  40.6713  44.8025
 6CA  O23   O  O2     0  -0.489  19.8630  39.8490  45.8387
 6CA  C22   C  CH2    0  -0.224  19.2719  40.3760  47.0161
 6CA  C21   C  CH2    0  -0.492  20.2175  41.2360  47.8408
 6CA  C20   C  CH2    0  -0.438  21.5708  40.5935  48.1371
 6CA  C19   C  CH2    0  -0.458  21.5119  39.2377  48.8387
 6CA  C18   C  CH2    0  -0.470  20.7661  39.2213  50.1715
 6CA  C17   C  CH2    0  -0.171  21.3930  40.1412  51.1990
 6CA  O16   O  O2     0  -0.474  20.6842  39.9822  52.4192
 6CA  C11   C  CR6    0   0.376  21.0334  40.7338  53.4787
 6CA  C12   C  CR16   0  -0.369  22.0817  41.6510  53.4874
 6CA  C13   C  CR16   0  -0.301  22.3567  42.3752  54.6402
 6CA  C10   C  CR16   0  -0.334  20.2762  40.5613  54.6396
 6CA  C9    C  CR16   0  -0.297  20.5640  41.2902  55.7764
 6CA  C8    C  CR6    0   0.070  21.6115  42.2169  55.8059
 6CA  C5    C  C      0   0.089  21.9103  42.9942  57.0235
 6CA  C6    C  C1     0  -0.308  20.8894  43.4005  57.8860
 6CA  C7    C  C1     0  -0.273  21.1695  44.1253  59.0332
 6CA  C4    C  C1     0  -0.308  23.2203  43.3482  57.3552
 6CA  C3    C  C1     0  -0.275  23.4946  44.0775  58.5016
 6CA  C2    C  C      0  -0.113  22.4756  44.4782  59.3623
 6CA  C1    C  C      0   0.395  22.7759  45.2756  60.6240
 6CA  O14   O  OC    -1  -0.594  23.9702  45.5646  60.8316
 6CA  O15   O  O      0  -0.594  21.8008  45.5698  61.3422
 6CA  H36   H  HCR6   0   0.241  23.2851  44.5012  37.7694
 6CA  H37   H  HCR6   0   0.238  25.3782  43.3559  38.4052
 6CA  H38   H  HCR6   0   0.248  25.4386  42.0497  40.5257
 6CA  H39   H  HCR6   0   0.262  23.4640  41.8887  41.9325
 6CA  H30   H  HNH1   0   0.403  20.3433  43.6397  41.0812
 6CA  H28   H  HCR6   0   0.259  19.6950  43.7589  43.4954
 6CA  H29   H  HCR6   0   0.274  19.0837  42.4487  45.4387
 6CA  H26   H  HCR6   0   0.270  21.8053  40.4067  41.8642
 6CA  H25   H  HCR6   0   0.259  21.2606  39.1071  43.8513
 6CA  H221  H  HCH2   0   0.249  18.9628  39.4970  47.5832
 6CA  H222  H  HCH2   0   0.239  18.3575  40.9316  46.7813
 6CA  H211  H  HCH2   0   0.238  19.6924  41.4808  48.7690
 6CA  H212  H  HCH2   0   0.246  20.3911  42.1941  47.3452
 6CA  H201  H  HCH2   0   0.230  22.1582  41.2983  48.7317
 6CA  H202  H  HCH2   0   0.235  22.1260  40.4749  47.2031
 6CA  H191  H  HCH2   0   0.233  22.5350  38.8842  48.9990
 6CA  H192  H  HCH2   0   0.236  21.0483  38.5033  48.1752
 6CA  H181  H  HCH2   0   0.243  20.7652  38.2002  50.5614
 6CA  H182  H  HCH2   0   0.229  19.7185  39.5009  50.0284
 6CA  H171  H  HCH2   0   0.221  21.3419  41.1859  50.8726
 6CA  H172  H  HCH2   0   0.221  22.4520  39.8908  51.3382
 6CA  H12   H  HCR6   0   0.279  22.6899  41.8232  52.6096
 6CA  H13   H  HCR6   0   0.256  23.1651  43.0949  54.6092
 6CA  H10   H  HCR6   0   0.262  19.4640  39.8450  54.6442
 6CA  H9    H  HCR6   0   0.253  19.9690  41.1183  56.6649
 6CA  H6    H  H      0   0.245  19.8588  43.1654  57.6490
 6CA  H7    H  H      0   0.242  20.3587  44.4297  59.6820
 6CA  H4    H  H      0   0.244  24.0410  43.0332  56.7217
 6CA  H3    H  H      0   0.242  24.5201  44.3302  58.7374

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
 6CA  O35  C33   deloc     1.241  0.020  1.241
 6CA  C33  O34   deloc     1.260  0.020  1.260
 6CA  C33  C32   single    1.520  0.020  1.520
 6CA  C32  C36   aromatic  1.393  0.020  1.393
 6CA  C32  C31   aromatic  1.420  0.020  1.420
 6CA  C36  C37   aromatic  1.385  0.020  1.385
 6CA  C36  H36   single    0.930  0.020  1.080
 6CA  C37  C38   aromatic  1.389  0.020  1.389
 6CA  C37  H37   single    0.930  0.020  1.080
 6CA  C38  C39   aromatic  1.383  0.020  1.383
 6CA  C38  H38   single    0.930  0.020  1.080
 6CA  C39  C31   aromatic  1.406  0.020  1.406
 6CA  C39  H39   single    0.930  0.020  1.080
 6CA  C31  N30   single    1.369  0.020  1.369
 6CA  N30  C27   single    1.390  0.020  1.390
 6CA  N30  H30   single    0.860  0.020  1.020
 6CA  C27  C28   aromatic  1.394  0.020  1.394
 6CA  C27  C26   aromatic  1.399  0.020  1.399
 6CA  C28  C29   aromatic  1.388  0.020  1.388
 6CA  C28  H28   single    0.930  0.020  1.080
 6CA  C29  C24   aromatic  1.392  0.020  1.392
 6CA  C29  H29   single    0.930  0.020  1.080
 6CA  C26  C25   aromatic  1.383  0.020  1.383
 6CA  C26  H26   single    0.930  0.020  1.080
 6CA  C25  C24   aromatic  1.395  0.020  1.395
 6CA  C25  H25   single    0.930  0.020  1.080
 6CA  C24  O23   single    1.352  0.020  1.352
 6CA  O23  C22   single    1.419  0.020  1.419
 6CA  C22  C21   single    1.521  0.020  1.521
 6CA  C22  H221  single    0.970  0.020  1.090
 6CA  C22  H222  single    0.970  0.020  1.090
 6CA  C21  C20   single    1.527  0.020  1.527
 6CA  C21  H211  single    0.970  0.020  1.090
 6CA  C21  H212  single    0.970  0.020  1.090
 6CA  C20  C19   single    1.528  0.020  1.528
 6CA  C20  H201  single    0.970  0.020  1.090
 6CA  C20  H202  single    0.970  0.020  1.090
 6CA  C19  C18   single    1.527  0.020  1.527
 6CA  C19  H191  single    0.970  0.020  1.090
 6CA  C19  H192  single    0.970  0.020  1.090
 6CA  C18  C17   single    1.515  0.020  1.515
 6CA  C18  H181  single    0.970  0.020  1.090
 6CA  C18  H182  single    0.970  0.020  1.090
 6CA  C17  O16   single    1.420  0.020  1.420
 6CA  C17  H171  single    0.970  0.020  1.090
 6CA  C17  H172  single    0.970  0.020  1.090
 6CA  O16  C11   single    1.345  0.020  1.345
 6CA  C11  C12   aromatic  1.393  0.020  1.393
 6CA  C11  C10   aromatic  1.397  0.020  1.397
 6CA  C12  C13   aromatic  1.389  0.020  1.389
 6CA  C12  H12   single    0.930  0.020  1.080
 6CA  C13  C8    aromatic  1.393  0.020  1.393
 6CA  C13  H13   single    0.930  0.020  1.080
 6CA  C10  C9    aromatic  1.381  0.020  1.381
 6CA  C10  H10   single    0.930  0.020  1.080
 6CA  C9   C8    aromatic  1.399  0.020  1.399
 6CA  C9   H9    single    0.930  0.020  1.080
 6CA  C8   C5    single    1.475  0.020  1.475
 6CA  C5   C6    aromatic  1.397  0.020  1.397
 6CA  C5   C4    aromatic  1.397  0.020  1.397
 6CA  C6   C7    aromatic  1.386  0.020  1.386
 6CA  C6   H6    single    0.930  0.020  1.080
 6CA  C7   C2    aromatic  1.392  0.020  1.392
 6CA  C7   H7    single    0.930  0.020  1.080
 6CA  C4   C3    aromatic  1.386  0.020  1.386
 6CA  C4   H4    single    0.930  0.020  1.080
 6CA  C3   C2    aromatic  1.393  0.020  1.393
 6CA  C3   H3    single    0.930  0.020  1.080
 6CA  C2   C1    single    1.523  0.020  1.523
 6CA  C1   O14   deloc     1.246  0.020  1.246
 6CA  C1   O15   deloc     1.246  0.020  1.246

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
 6CA  C32   C33  O34   117.64  3.000
 6CA  C32   C33  O35   117.49  3.000
 6CA  O34   C33  O35   124.87  3.000
 6CA  C31   C32  C36   118.49  3.000
 6CA  C31   C32  C33   123.30  3.000
 6CA  C36   C32  C33   118.20  3.000
 6CA  H36   C36  C37   119.45  3.000
 6CA  H36   C36  C32   117.88  3.000
 6CA  C37   C36  C32   122.66  3.000
 6CA  H37   C37  C38   120.87  3.000
 6CA  H37   C37  C36   120.66  3.000
 6CA  C38   C37  C36   118.47  3.000
 6CA  H38   C38  C39   118.99  3.000
 6CA  H38   C38  C37   120.30  3.000
 6CA  C39   C38  C37   120.70  3.000
 6CA  H39   C39  C31   119.98  3.000
 6CA  H39   C39  C38   118.88  3.000
 6CA  C31   C39  C38   121.13  3.000
 6CA  N30   C31  C39   122.44  3.000
 6CA  N30   C31  C32   119.01  3.000
 6CA  C39   C31  C32   118.53  3.000
 6CA  H30   N30  C27   119.32  3.000
 6CA  H30   N30  C31   111.38  3.000
 6CA  C27   N30  C31   129.30  3.000
 6CA  C26   C27  C28   117.51  3.000
 6CA  C26   C27  N30   123.76  3.000
 6CA  C28   C27  N30   118.64  3.000
 6CA  H28   C28  C29   118.86  3.000
 6CA  H28   C28  C27   119.31  3.000
 6CA  C29   C28  C27   121.83  3.000
 6CA  H29   C29  C24   121.68  3.000
 6CA  H29   C29  C28   118.20  3.000
 6CA  C24   C29  C28   120.12  3.000
 6CA  H26   C26  C25   118.60  3.000
 6CA  H26   C26  C27   120.46  3.000
 6CA  C25   C26  C27   120.93  3.000
 6CA  H25   C25  C24   119.34  3.000
 6CA  H25   C25  C26   119.59  3.000
 6CA  C24   C25  C26   121.06  3.000
 6CA  O23   C24  C25   116.37  3.000
 6CA  O23   C24  C29   125.08  3.000
 6CA  C25   C24  C29   118.52  3.000
 6CA  C22   O23  C24   119.76  3.000
 6CA  H222  C22  H221  106.48  3.000
 6CA  H222  C22  C21   110.39  3.000
 6CA  H221  C22  C21   110.47  3.000
 6CA  H222  C22  O23   111.00  3.000
 6CA  H221  C22  O23   104.49  3.000
 6CA  C21   C22  O23   113.63  3.000
 6CA  H212  C21  H211  105.36  3.000
 6CA  H212  C21  C20   108.43  3.000
 6CA  H211  C21  C20   110.78  3.000
 6CA  H212  C21  C22   110.40  3.000
 6CA  H211  C21  C22   106.74  3.000
 6CA  C20   C21  C22   114.72  3.000
 6CA  H202  C20  H201  105.17  3.000
 6CA  H202  C20  C19   108.41  3.000
 6CA  H201  C20  C19   110.06  3.000
 6CA  H202  C20  C21   109.27  3.000
 6CA  H201  C20  C21   108.08  3.000
 6CA  C19   C20  C21   115.36  3.000
 6CA  H192  C19  H191  105.58  3.000
 6CA  H192  C19  C18   108.39  3.000
 6CA  H191  C19  C18   108.99  3.000
 6CA  H192  C19  C20   109.50  3.000
 6CA  H191  C19  C20   108.54  3.000
 6CA  C18   C19  C20   115.41  3.000
 6CA  H182  C18  H181  106.55  3.000
 6CA  H182  C18  C17   109.26  3.000
 6CA  H181  C18  C17   109.00  3.000
 6CA  H182  C18  C19   110.54  3.000
 6CA  H181  C18  C19   108.76  3.000
 6CA  C17   C18  C19   112.54  3.000
 6CA  H172  C17  H171  107.48  3.000
 6CA  H172  C17  O16   110.32  3.000
 6CA  H171  C17  O16   109.84  3.000
 6CA  H172  C17  C18   110.30  3.000
 6CA  H171  C17  C18   110.95  3.000
 6CA  O16   C17  C18   107.96  3.000
 6CA  C11   O16  C17   119.00  3.000
 6CA  C10   C11  C12   118.96  3.000
 6CA  C10   C11  O16   116.42  3.000
 6CA  C12   C11  O16   124.62  3.000
 6CA  H12   C12  C13   118.64  3.000
 6CA  H12   C12  C11   121.53  3.000
 6CA  C13   C12  C11   119.83  3.000
 6CA  H13   C13  C8    119.93  3.000
 6CA  H13   C13  C12   118.08  3.000
 6CA  C8    C13  C12   121.98  3.000
 6CA  H10   C10  C9    120.13  3.000
 6CA  H10   C10  C11   119.46  3.000
 6CA  C9    C10  C11   120.41  3.000
 6CA  H9    C9   C8    119.95  3.000
 6CA  H9    C9   C10   118.50  3.000
 6CA  C8    C9   C10   121.54  3.000
 6CA  C5    C8   C9    121.20  3.000
 6CA  C5    C8   C13   121.52  3.000
 6CA  C9    C8   C13   117.28  3.000
 6CA  C4    C5   C6    117.72  3.000
 6CA  C4    C5   C8    121.29  3.000
 6CA  C6    C5   C8    120.99  3.000
 6CA  H6    C6   C7    119.14  3.000
 6CA  H6    C6   C5    119.81  3.000
 6CA  C7    C6   C5    121.04  3.000
 6CA  H7    C7   C2    119.33  3.000
 6CA  H7    C7   C6    119.48  3.000
 6CA  C2    C7   C6    121.19  3.000
 6CA  H4    C4   C3    119.12  3.000
 6CA  H4    C4   C5    119.86  3.000
 6CA  C3    C4   C5    121.01  3.000
 6CA  H3    C3   C2    119.44  3.000
 6CA  H3    C3   C4    119.38  3.000
 6CA  C2    C3   C4    121.18  3.000
 6CA  C1    C2   C3    121.23  3.000
 6CA  C1    C2   C7    120.91  3.000
 6CA  C3    C2   C7    117.86  3.000
 6CA  O15   C1   O14   126.81  3.000
 6CA  O15   C1   C2    116.54  3.000
 6CA  O14   C1   C2    116.65  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
 6CA  CONST_01  C38   C37  C36  C32     0.00   0.0  0
 6CA  CONST_02  C38   C39  C31  C32     0.00   0.0  0
 6CA  CONST_03  C39   C31  C32  C36     0.00   0.0  0
 6CA  CONST_04  C39   C38  C37  C36     0.00   0.0  0
 6CA  CONST_05  C31   C32  C36  C37     0.00   0.0  0
 6CA  CONST_06  C31   C39  C38  C37     0.00   0.0  0
 6CA  CONST_07  C24   C29  C28  C27     0.00   0.0  0
 6CA  CONST_08  C24   C25  C26  C27     0.00   0.0  0
 6CA  CONST_09  C25   C26  C27  C28     0.00   0.0  0
 6CA  CONST_10  C25   C24  C29  C28     0.00   0.0  0
 6CA  CONST_11  C26   C27  C28  C29     0.00   0.0  0
 6CA  CONST_12  C26   C25  C24  C29     0.00   0.0  0
 6CA  CONST_13  C8    C13  C12  C11     0.00   0.0  0
 6CA  CONST_14  C8    C9   C10  C11     0.00   0.0  0
 6CA  CONST_15  C9    C10  C11  C12     0.00   0.0  0
 6CA  CONST_16  C9    C8   C13  C12     0.00   0.0  0
 6CA  CONST_17  C5    C8   C13  C12   180.00   0.0  0
 6CA  CONST_18  C10   C11  C12  C13     0.00   0.0  0
 6CA  CONST_19  C10   C9   C8   C13     0.00   0.0  0
 6CA  CONST_22  C5    C8   C9   C10   180.00   0.0  0
 6CA  CONST_25  C7    C6   C5   C8    180.00   0.0  0
 6CA  CONST_26  C3    C4   C5   C8    180.00   0.0  0
 6CA  CONST_27  C2    C7   C6   C5      0.00   0.0  0
 6CA  CONST_28  C2    C3   C4   C5      0.00   0.0  0
 6CA  CONST_29  C3    C4   C5   C6      0.00   0.0  0
 6CA  CONST_30  C3    C2   C7   C6      0.00   0.0  0
 6CA  CONST_31  C4    C5   C6   C7      0.00   0.0  0
 6CA  CONST_32  C4    C3   C2   C7      0.00   0.0  0
 6CA  CONST_33  C37   C36  C32  C33   180.00   0.0  0
 6CA  CONST_34  C39   C31  C32  C33   180.00   0.0  0
 6CA  CONST_35  N30   C31  C32  C36   180.00   0.0  0
 6CA  CONST_36  N30   C31  C39  C38   180.00   0.0  0
 6CA  CONST_37  C29   C28  C27  N30   180.00   0.0  0
 6CA  CONST_38  C25   C26  C27  N30   180.00   0.0  0
 6CA  CONST_39  O23   C24  C29  C28   180.00   0.0  0
 6CA  CONST_40  O23   C24  C25  C26   180.00   0.0  0
 6CA  CONST_41  C13   C12  C11  O16   180.00   0.0  0
 6CA  CONST_42  C9    C10  C11  O16   180.00   0.0  0
 6CA  CONST_43  C1    C2   C7   C6    180.00   0.0  0
 6CA  CONST_44  C1    C2   C3   C4    180.00   0.0  0
 6CA  CONST_45  H37   C37  C36  C32   180.00   0.0  0
 6CA  CONST_46  H39   C39  C31  C32   180.00   0.0  0
 6CA  CONST_47  H38   C38  C37  C36   180.00   0.0  0
 6CA  CONST_48  H36   C36  C37  C38   180.00   0.0  0
 6CA  CONST_49  H29   C29  C28  C27   180.00   0.0  0
 6CA  CONST_50  H25   C25  C26  C27   180.00   0.0  0
 6CA  CONST_51  H26   C26  C27  C28   180.00   0.0  0
 6CA  CONST_52  H28   C28  C27  C26   180.00   0.0  0
 6CA  CONST_53  H13   C13  C12  C11   180.00   0.0  0
 6CA  CONST_54  H9    C9   C10  C11   180.00   0.0  0
 6CA  CONST_55  H10   C10  C11  C12   180.00   0.0  0
 6CA  CONST_56  H12   C12  C11  C10   180.00   0.0  0
 6CA  CONST_57  H6    C6   C5   C8      0.00   0.0  0
 6CA  CONST_58  H4    C4   C5   C8      0.00   0.0  0
 6CA  CONST_59  H7    C7   C6   C5    180.00   0.0  0
 6CA  CONST_60  H3    C3   C4   C5    180.00   0.0  0
 6CA  Var_01    C27   N30  C31  C32   172.56  30.0  2
 6CA  Var_02    C28   C27  N30  C31   144.26  30.0  2
 6CA  Var_03    C36   C32  C33  O35     7.03  30.0  2
 6CA  Var_04    C12   C11  O16  C17    -1.87  30.0  2
 6CA  Var_05    O14   C1   C2   C7   -179.01  30.0  2
 6CA  Var_06    C21   C22  O23  C24   -71.20  30.0  3
 6CA  Var_07    H171  C17  O16  C11   -56.80  30.0  1
 6CA  Var_08    C20   C21  C22  O23   -50.25  30.0  3
 6CA  Var_09    C19   C20  C21  C22   -56.27  30.0  3
 6CA  Var_10    C18   C19  C20  C21   -57.15  30.0  3
 6CA  Var_11    C17   C18  C19  C20   -60.74  30.0  3
 6CA  Var_12    O16   C17  C18  C19  -176.06  30.0  3

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
 6CA  plan-1  C33  0.020
 6CA  plan-1  C32  0.020
 6CA  plan-1  C36  0.020
 6CA  plan-1  C37  0.020
 6CA  plan-1  C38  0.020
 6CA  plan-1  C39  0.020
 6CA  plan-1  C31  0.020
 6CA  plan-1  N30  0.020
 6CA  plan-1  H36  0.020
 6CA  plan-1  H37  0.020
 6CA  plan-1  H38  0.020
 6CA  plan-1  H39  0.020
 6CA  plan-2  N30  0.020
 6CA  plan-2  C27  0.020
 6CA  plan-2  C28  0.020
 6CA  plan-2  C29  0.020
 6CA  plan-2  C26  0.020
 6CA  plan-2  C25  0.020
 6CA  plan-2  C24  0.020
 6CA  plan-2  O23  0.020
 6CA  plan-2  H28  0.020
 6CA  plan-2  H29  0.020
 6CA  plan-2  H26  0.020
 6CA  plan-2  H25  0.020
 6CA  plan-3  O16  0.020
 6CA  plan-3  C11  0.020
 6CA  plan-3  C12  0.020
 6CA  plan-3  C13  0.020
 6CA  plan-3  C10  0.020
 6CA  plan-3  C9   0.020
 6CA  plan-3  C8   0.020
 6CA  plan-3  C5   0.020
 6CA  plan-3  H12  0.020
 6CA  plan-3  H13  0.020
 6CA  plan-3  H10  0.020
 6CA  plan-3  H9   0.020
 6CA  plan-4  C8   0.020
 6CA  plan-4  C5   0.020
 6CA  plan-4  C6   0.020
 6CA  plan-4  C7   0.020
 6CA  plan-4  C4   0.020
 6CA  plan-4  C3   0.020
 6CA  plan-4  C2   0.020
 6CA  plan-4  C1   0.020
 6CA  plan-4  H6   0.020
 6CA  plan-4  H7   0.020
 6CA  plan-4  H4   0.020
 6CA  plan-4  H3   0.020
 6CA  plan-5  O35  0.020
 6CA  plan-5  C33  0.020
 6CA  plan-5  O34  0.020
 6CA  plan-5  C32  0.020
 6CA  plan-6  C2   0.020
 6CA  plan-6  C1   0.020
 6CA  plan-6  O14  0.020
 6CA  plan-6  O15  0.020

