# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:56:29 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 3-(4'-hydroxybiphenyl-4-yl)-N-(trans-4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-c]pyrazole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
#
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
 76A  76A  3-(4'-hydroxybiphenyl-4-yl)-N-(trans-4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-c]pyrazole-6-carboxamide  ligand  62  35  .  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_76A
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
 76A  O1    O  OH1   0  -0.630  15.4817  -0.9058   3.7861
 76A  C2    C  CR6   0   0.070  11.5447  -1.7173   4.8517
 76A  C3    C  CR16  0  -0.298  12.5873  -2.6020   5.1382
 76A  C4    C  CR16  0  -0.324  13.8939  -2.3246   4.7777
 76A  C5    C  CR6   0   0.346  14.1960  -1.1375   4.1137
 76A  C6    C  CR16  0  -0.369  13.1707  -0.2430   3.8177
 76A  C7    C  CR16  0  -0.299  11.8671  -0.5355   4.1840
 76A  C8    C  CR6   0   0.038   7.4957  -2.5896   6.0075
 76A  C9    C  CR16  0  -0.273   8.5718  -2.9743   6.8099
 76A  C10   C  CR16  0  -0.303   9.8728  -2.6934   6.4354
 76A  C11   C  CR6   0   0.083  10.1563  -2.0201   5.2438
 76A  C12   C  CR16  0  -0.294   9.0785  -1.6426   4.4418
 76A  C13   C  CR16  0  -0.341   7.7743  -1.9204   4.8162
 76A  C14   C  CR5   0   0.167   6.1157  -2.8697   6.4014
 76A  N15   N  N     0  -0.281   5.8471  -3.5226   7.5319
 76A  N16   N  NR15  0  -0.523   4.5234  -3.6115   7.6165
 76A  C17   C  CR55  0   0.351   3.9256  -3.0307   6.5684
 76A  C18   C  CR55  0  -0.092   4.9132  -2.5368   5.7508
 76A  C19   C  CR56  0   0.127   2.6106  -2.7564   6.0346
 76A  C20   C  CR56  0   0.067   2.8276  -2.0602   4.8308
 76A  C21   C  CH2   0  -0.569   4.3062  -1.8738   4.5553
 76A  C22   C  CR16  0  -0.301   1.3267  -3.0401   6.4733
 76A  C23   C  CR16  0  -0.279   0.2560  -2.6207   5.6988
 76A  C24   C  CR6   0  -0.042   0.4538  -1.9160   4.5107
 76A  C25   C  CR16  0  -0.368   1.7539  -1.6435   4.0727
 76A  C26   C  C     0   0.540  -0.7595  -1.4990   3.7405
 76A  N27   N  NH1   0  -0.658  -0.5998  -0.4635   2.8988
 76A  O28   O  O     0  -0.492  -1.8262  -2.0834   3.8851
 76A  C29   C  CH1   0  -0.061  -1.6807   0.1167   2.1251
 76A  C30   C  CH2   0  -0.450  -1.1614   0.5952   0.7731
 76A  C31   C  CH2   0  -0.481  -2.2823   1.2292  -0.0451
 76A  C32   C  CH1   0   0.085  -2.9358   2.3813   0.7116
 76A  C33   C  CH2   0  -0.465  -3.4640   1.8988   2.0526
 76A  C34   C  CH2   0  -0.439  -2.3530   1.2628   2.8813
 76A  O35   O  OH1   0  -0.678  -4.0137   2.9484  -0.0048
 76A  H35   H  HOH1  0   0.446  -3.6795   3.2710  -0.8476
 76A  H32   H  HCH1  0   0.187  -2.1609   3.1410   0.9030
 76A  H331  H  HCH2  0   0.221  -4.2588   1.1646   1.8807
 76A  H332  H  HCH2  0   0.241  -3.9094   2.7304   2.6040
 76A  H341  H  HCH2  0   0.219  -1.5963   2.0162   3.1259
 76A  H342  H  HCH2  0   0.246  -2.7539   0.8960   3.8286
 76A  H29   H  HCH1  0   0.243  -2.4184  -0.6705   1.9558
 76A  H301  H  HCH2  0   0.248  -0.7198  -0.2400   0.2258
 76A  H302  H  HCH2  0   0.223  -0.3632   1.3296   0.9315
 76A  H311  H  HCH2  0   0.239  -1.8853   1.5826  -1.0013
 76A  H312  H  HCH2  0   0.221  -3.0447   0.4762  -0.2729
 76A  H27   H  HNH1  0   0.400   0.2522   0.0731   2.9466
 76A  H23   H  HCR6  0   0.262  -0.7514  -2.8360   6.0274
 76A  H22   H  HCR6  0   0.259   1.1542  -3.5760   7.3973
 76A  H25   H  HCR6  0   0.255   1.9357  -1.1276   3.1370
 76A  H211  H  HCH2  0   0.283   4.5965  -2.3428   3.6108
 76A  H212  H  HCH2  0   0.282   4.5637  -0.8142   4.4701
 76A  H16   H  HNR5  0   0.421   4.1058  -4.0703   8.4101
 76A  H13   H  HCR6  0   0.263   6.9696  -1.6151   4.1595
 76A  H12   H  HCR6  0   0.253   9.2555  -1.1404   3.4990
 76A  H9    H  HCR6  0   0.251   8.3877  -3.4901   7.7431
 76A  H7    H  HCR6  0   0.257  11.0931   0.1880   3.9596
 76A  H6    H  HCR6  0   0.273  13.3893   0.6891   3.3090
 76A  HO1   H  HOH1  0   0.475  15.5637  -0.0639   3.3243
 76A  H4    H  HCR6  0   0.265  14.6834  -3.0308   5.0032
 76A  H3    H  HCR6  0   0.255  12.3767  -3.5402   5.6365
 76A  H10   H  HCR6  0   0.253  10.6807  -2.9856   7.0950

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
 76A  O1   C5    single    1.347  0.020  1.347
 76A  O1   HO1   single    0.850  0.020  0.980
 76A  C2   C11   single    1.474  0.020  1.474
 76A  C2   C7    aromatic  1.395  0.020  1.395
 76A  C2   C3    aromatic  1.397  0.020  1.397
 76A  C3   C4    aromatic  1.384  0.020  1.384
 76A  C3   H3    single    0.930  0.020  1.080
 76A  C4   C5    aromatic  1.393  0.020  1.393
 76A  C4   H4    single    0.930  0.020  1.080
 76A  C5   C6    aromatic  1.392  0.020  1.392
 76A  C6   C7    aromatic  1.385  0.020  1.385
 76A  C6   H6    single    0.930  0.020  1.080
 76A  C7   H7    single    0.930  0.020  1.080
 76A  C8   C14   single    1.462  0.020  1.462
 76A  C8   C13   aromatic  1.394  0.020  1.394
 76A  C8   C9    aromatic  1.396  0.020  1.396
 76A  C9   C10   aromatic  1.383  0.020  1.383
 76A  C9   H9    single    0.930  0.020  1.080
 76A  C10  C11   aromatic  1.398  0.020  1.398
 76A  C10  H10   single    0.930  0.020  1.080
 76A  C11  C12   aromatic  1.395  0.020  1.395
 76A  C12  C13   aromatic  1.385  0.020  1.385
 76A  C12  H12   single    0.930  0.020  1.080
 76A  C13  H13   single    0.930  0.020  1.080
 76A  C14  C18   aromatic  1.407  0.020  1.407
 76A  C14  N15   aromatic  1.333  0.020  1.333
 76A  N15  N16   aromatic  1.329  0.020  1.329
 76A  N16  C17   aromatic  1.339  0.020  1.339
 76A  N16  H16   single    0.860  0.020  1.020
 76A  C17  C19   aromatic  1.445  0.020  1.445
 76A  C17  C18   aromatic  1.374  0.020  1.374
 76A  C18  C21   single    1.496  0.020  1.496
 76A  C19  C22   aromatic  1.386  0.020  1.386
 76A  C19  C20   aromatic  1.407  0.020  1.407
 76A  C20  C25   aromatic  1.379  0.020  1.379
 76A  C20  C21   single    1.516  0.020  1.516
 76A  C21  H211  single    0.970  0.020  1.090
 76A  C21  H212  single    0.970  0.020  1.090
 76A  C22  C23   aromatic  1.386  0.020  1.386
 76A  C22  H22   single    0.930  0.020  1.080
 76A  C23  C24   aromatic  1.395  0.020  1.395
 76A  C23  H23   single    0.930  0.020  1.080
 76A  C24  C26   single    1.496  0.020  1.496
 76A  C24  C25   aromatic  1.399  0.020  1.399
 76A  C25  H25   single    0.930  0.020  1.080
 76A  C26  N27   single    1.344  0.020  1.344
 76A  C26  O28   double    1.225  0.020  1.225
 76A  N27  C29   single    1.450  0.020  1.450
 76A  N27  H27   single    0.860  0.020  1.020
 76A  C29  C34   single    1.529  0.020  1.529
 76A  C29  C30   single    1.525  0.020  1.525
 76A  C29  H29   single    0.970  0.020  1.090
 76A  C30  C31   single    1.526  0.020  1.526
 76A  C30  H301  single    0.970  0.020  1.090
 76A  C30  H302  single    0.970  0.020  1.090
 76A  C31  C32   single    1.525  0.020  1.525
 76A  C31  H311  single    0.970  0.020  1.090
 76A  C31  H312  single    0.970  0.020  1.090
 76A  C32  O35   single    1.413  0.020  1.413
 76A  C32  C33   single    1.520  0.020  1.520
 76A  C32  H32   single    0.970  0.020  1.090
 76A  C33  C34   single    1.525  0.020  1.525
 76A  C33  H331  single    0.970  0.020  1.090
 76A  C33  H332  single    0.970  0.020  1.090
 76A  C34  H341  single    0.970  0.020  1.090
 76A  C34  H342  single    0.970  0.020  1.090
 76A  O35  H35   single    0.850  0.020  0.980

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
 76A  HO1   O1   C5    110.37  3.000
 76A  C11   C2   C7    121.26  3.000
 76A  C7    C2   C3    117.52  3.000
 76A  C11   C2   C3    121.22  3.000
 76A  H3    C3   C4    118.51  3.000
 76A  H3    C3   C2    119.86  3.000
 76A  C4    C3   C2    121.62  3.000
 76A  H4    C4   C5    119.78  3.000
 76A  H4    C4   C3    120.23  3.000
 76A  C5    C4   C3    119.99  3.000
 76A  C6    C5   C4    119.27  3.000
 76A  C6    C5   O1    122.73  3.000
 76A  C4    C5   O1    118.00  3.000
 76A  H6    C6   C7    119.69  3.000
 76A  H6    C6   C5    120.23  3.000
 76A  C7    C6   C5    120.07  3.000
 76A  H7    C7   C6    118.47  3.000
 76A  H7    C7   C2    119.99  3.000
 76A  C6    C7   C2    121.52  3.000
 76A  C14   C8   C13   120.71  3.000
 76A  C13   C8   C9    117.98  3.000
 76A  C14   C8   C9    121.31  3.000
 76A  H9    C9   C10   119.38  3.000
 76A  H9    C9   C8    119.72  3.000
 76A  C10   C9   C8    120.89  3.000
 76A  H10   C10  C11   119.86  3.000
 76A  H10   C10  C9    118.82  3.000
 76A  C11   C10  C9    121.31  3.000
 76A  C12   C11  C10   117.62  3.000
 76A  C12   C11  C2    121.26  3.000
 76A  C10   C11  C2    121.11  3.000
 76A  H12   C12  C13   118.84  3.000
 76A  H12   C12  C11   119.97  3.000
 76A  C13   C12  C11   121.18  3.000
 76A  H13   C13  C12   118.64  3.000
 76A  H13   C13  C8    120.33  3.000
 76A  C12   C13  C8    121.02  3.000
 76A  C18   C14  N15   109.62  3.000
 76A  N15   C14  C8    120.83  3.000
 76A  C18   C14  C8    129.54  3.000
 76A  N16   N15  C14   106.70  3.000
 76A  H16   N16  C17   128.98  3.000
 76A  H16   N16  N15   119.57  3.000
 76A  C17   N16  N15   111.45  3.000
 76A  C19   C17  C18   111.47  3.000
 76A  C18   C17  N16   107.50  3.000
 76A  C19   C17  N16   141.03  3.000
 76A  C21   C18  C17   110.07  3.000
 76A  C21   C18  C14   145.21  3.000
 76A  C17   C18  C14   104.72  3.000
 76A  C22   C19  C20   120.98  3.000
 76A  C20   C19  C17   105.63  3.000
 76A  C22   C19  C17   133.39  3.000
 76A  C25   C20  C21   128.50  3.000
 76A  C21   C20  C19   111.51  3.000
 76A  C25   C20  C19   119.98  3.000
 76A  H212  C21  H211  106.59  3.000
 76A  H212  C21  C20   111.28  3.000
 76A  H211  C21  C20   111.30  3.000
 76A  H212  C21  C18   113.33  3.000
 76A  H211  C21  C18   113.11  3.000
 76A  C20   C21  C18   101.31  3.000
 76A  H22   C22  C23   120.25  3.000
 76A  H22   C22  C19   121.29  3.000
 76A  C23   C22  C19   118.46  3.000
 76A  H23   C23  C24   119.43  3.000
 76A  H23   C23  C22   119.30  3.000
 76A  C24   C23  C22   121.27  3.000
 76A  C26   C24  C25   122.56  3.000
 76A  C25   C24  C23   119.78  3.000
 76A  C26   C24  C23   117.65  3.000
 76A  H25   C25  C24   121.27  3.000
 76A  H25   C25  C20   119.20  3.000
 76A  C24   C25  C20   119.52  3.000
 76A  O28   C26  N27   123.03  3.000
 76A  O28   C26  C24   120.82  3.000
 76A  N27   C26  C24   116.15  3.000
 76A  H27   N27  C29   116.25  3.000
 76A  H27   N27  C26   118.74  3.000
 76A  C29   N27  C26   123.62  3.000
 76A  H29   C29  C34   108.66  3.000
 76A  H29   C29  C30   108.59  3.000
 76A  C34   C29  C30   110.67  3.000
 76A  H29   C29  N27   107.33  3.000
 76A  C30   C29  N27   110.16  3.000
 76A  C34   C29  N27   111.33  3.000
 76A  H302  C30  H301  106.88  3.000
 76A  H302  C30  C31   109.52  3.000
 76A  H301  C30  C31   110.25  3.000
 76A  H302  C30  C29   109.27  3.000
 76A  H301  C30  C29   110.00  3.000
 76A  C31   C30  C29   110.83  3.000
 76A  H312  C31  H311  107.03  3.000
 76A  H312  C31  C32   108.91  3.000
 76A  H311  C31  C32   110.18  3.000
 76A  H312  C31  C30   109.71  3.000
 76A  H311  C31  C30   109.66  3.000
 76A  C32   C31  C30   111.26  3.000
 76A  H32   C32  O35   110.35  3.000
 76A  H32   C32  C33   108.06  3.000
 76A  O35   C32  C33   108.03  3.000
 76A  H32   C32  C31   107.80  3.000
 76A  C33   C32  C31   110.29  3.000
 76A  O35   C32  C31   112.24  3.000
 76A  H332  C33  H331  107.07  3.000
 76A  H332  C33  C34   109.89  3.000
 76A  H331  C33  C34   109.53  3.000
 76A  H332  C33  C32   110.20  3.000
 76A  H331  C33  C32   109.05  3.000
 76A  C34   C33  C32   111.02  3.000
 76A  H342  C34  H341  106.91  3.000
 76A  H342  C34  C33   110.12  3.000
 76A  H341  C34  C33   109.73  3.000
 76A  H342  C34  C29   109.80  3.000
 76A  H341  C34  C29   108.80  3.000
 76A  C33   C34  C29   111.36  3.000
 76A  H35   O35  C32   108.28  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
 76A  CONST_01  C9    C10  C11  C2   180.00   0.0  0
 76A  CONST_02  C13   C12  C11  C2   180.00   0.0  0
 76A  CONST_03  C5    C6   C7   C2     0.00   0.0  0
 76A  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 76A  CONST_07  C6    C7   C2   C3     0.00   0.0  0
 76A  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 76A  CONST_09  C11   C2   C3   C4   180.00   0.0  0
 76A  CONST_10  C7    C2   C3   C4     0.00   0.0  0
 76A  CONST_11  C7    C6   C5   C4     0.00   0.0  0
 76A  CONST_12  C11   C2   C7   C6   180.00   0.0  0
 76A  CONST_15  C17   C18  C14  C8   180.00   0.0  0
 76A  CONST_16  N16   N15  C14  C8   180.00   0.0  0
 76A  CONST_17  C11   C12  C13  C8     0.00   0.0  0
 76A  CONST_18  C11   C10  C9   C8     0.00   0.0  0
 76A  CONST_19  C18   C14  C8   C9   180.00   0.0  0
 76A  CONST_20  N15   C14  C8   C9     0.00   0.0  0
 76A  CONST_21  C12   C13  C8   C9     0.00   0.0  0
 76A  CONST_22  C12   C11  C10  C9     0.00   0.0  0
 76A  CONST_23  C14   C8   C9   C10  180.00   0.0  0
 76A  CONST_24  C13   C8   C9   C10    0.00   0.0  0
 76A  CONST_25  C13   C12  C11  C10    0.00   0.0  0
 76A  CONST_26  C14   C8   C13  C12  180.00   0.0  0
 76A  CONST_27  C18   C14  C8   C13    0.00   0.0  0
 76A  CONST_28  N15   C14  C8   C13  180.00   0.0  0
 76A  CONST_29  N16   C17  C18  C14    0.00   0.0  0
 76A  CONST_30  C19   C17  C18  C14  180.00   0.0  0
 76A  CONST_31  C17   N16  N15  C14    0.00   0.0  0
 76A  CONST_32  C17   C18  C14  N15    0.00   0.0  0
 76A  CONST_33  C19   C17  N16  N15  180.00   0.0  0
 76A  CONST_34  C18   C17  N16  N15    0.00   0.0  0
 76A  CONST_35  C18   C14  N15  N16    0.00   0.0  0
 76A  CONST_36  C22   C19  C17  N16    0.00   0.0  0
 76A  CONST_37  C20   C19  C17  N16  180.00   0.0  0
 76A  CONST_38  C23   C22  C19  C17  180.00   0.0  0
 76A  CONST_39  C25   C20  C19  C17  180.00   0.0  0
 76A  CONST_40  C22   C19  C17  C18  180.00   0.0  0
 76A  CONST_41  C20   C19  C17  C18    0.00   0.0  0
 76A  CONST_42  C24   C23  C22  C19    0.00   0.0  0
 76A  CONST_43  C24   C25  C20  C19    0.00   0.0  0
 76A  CONST_44  C23   C22  C19  C20    0.00   0.0  0
 76A  CONST_45  C23   C24  C25  C20    0.00   0.0  0
 76A  CONST_46  C25   C20  C19  C22    0.00   0.0  0
 76A  CONST_47  C25   C24  C23  C22    0.00   0.0  0
 76A  CONST_48  C21   C18  C14  C8     0.00   0.0  0
 76A  CONST_49  C3    C4   C5   O1   180.00   0.0  0
 76A  CONST_50  C7    C6   C5   O1   180.00   0.0  0
 76A  CONST_51  C26   C24  C25  C20  180.00   0.0  0
 76A  CONST_52  C26   C24  C23  C22  180.00   0.0  0
 76A  CONST_53  H10   C10  C11  C2     0.00   0.0  0
 76A  CONST_54  H12   C12  C11  C2     0.00   0.0  0
 76A  CONST_55  H6    C6   C7   C2   180.00   0.0  0
 76A  CONST_56  H4    C4   C3   C2   180.00   0.0  0
 76A  CONST_57  H7    C7   C2   C3   180.00   0.0  0
 76A  CONST_58  H3    C3   C4   C5   180.00   0.0  0
 76A  CONST_59  H13   C13  C8   C9   180.00   0.0  0
 76A  CONST_60  H9    C9   C10  C11  180.00   0.0  0
 76A  CONST_61  H16   N16  N15  C14  180.00   0.0  0
 76A  CONST_62  H22   C22  C19  C17    0.00   0.0  0
 76A  CONST_63  H23   C23  C22  C19  180.00   0.0  0
 76A  CONST_64  H25   C25  C20  C19  180.00   0.0  0
 76A  CONST_65  C29   N27  C26  C24  180.00   0.0  0
 76A  CONST_66  C29   N27  C26  O28    0.00   0.0  0
 76A  CONST_67  H27   N27  C26  C24    0.00   0.0  0
 76A  Var_01    C32   C33  C34  C29  -56.33  30.0  1
 76A  Var_02    C32   C31  C30  C29   56.76  30.0  1
 76A  Var_03    H211  C21  C18  C14   61.38  30.0  1
 76A  Var_04    N27   C26  C24  C23  157.51  30.0  2

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
 76A  chir_01  C29  N27  C34  C30  negativ
 76A  chir_02  C32  O35  C31  C33  positiv

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
 76A  plan-1  O1   0.020
 76A  plan-1  C2   0.020
 76A  plan-1  C3   0.020
 76A  plan-1  C4   0.020
 76A  plan-1  C5   0.020
 76A  plan-1  C6   0.020
 76A  plan-1  C7   0.020
 76A  plan-1  C11  0.020
 76A  plan-1  H7   0.020
 76A  plan-1  H6   0.020
 76A  plan-1  H4   0.020
 76A  plan-1  H3   0.020
 76A  plan-2  C2   0.020
 76A  plan-2  C8   0.020
 76A  plan-2  C9   0.020
 76A  plan-2  C10  0.020
 76A  plan-2  C11  0.020
 76A  plan-2  C12  0.020
 76A  plan-2  C13  0.020
 76A  plan-2  C14  0.020
 76A  plan-2  H13  0.020
 76A  plan-2  H12  0.020
 76A  plan-2  H9   0.020
 76A  plan-2  H10  0.020
 76A  plan-3  C8   0.020
 76A  plan-3  C14  0.020
 76A  plan-3  N15  0.020
 76A  plan-3  N16  0.020
 76A  plan-3  C17  0.020
 76A  plan-3  C18  0.020
 76A  plan-3  C19  0.020
 76A  plan-3  C20  0.020
 76A  plan-3  C21  0.020
 76A  plan-3  C22  0.020
 76A  plan-3  C23  0.020
 76A  plan-3  C24  0.020
 76A  plan-3  C25  0.020
 76A  plan-3  C26  0.020
 76A  plan-3  H23  0.020
 76A  plan-3  H22  0.020
 76A  plan-3  H25  0.020
 76A  plan-3  H16  0.020
 76A  plan-4  C24  0.020
 76A  plan-4  C26  0.020
 76A  plan-4  N27  0.020
 76A  plan-4  O28  0.020
 76A  plan-4  C29  0.020
 76A  plan-4  H27  0.020

