# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:22:57 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)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
 76T  76T  4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide  ligand  59  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_76T
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
 76T  C4   C  C     0   0.632    2.6015  -2.5577  -0.1158
 76T  C6   C  CR6   0   0.111    5.2132   0.1990  -0.3089
 76T  C7   C  CR6   0   0.329    6.1326  -1.8527  -1.2070
 76T  C8   C  CR56  0  -0.066   -8.3104  -0.2130  -0.4243
 76T  C10  C  CR16  0  -0.409    6.2616  -0.5141  -0.9033
 76T  C13  C  CR6   0   0.079    5.3812   1.6246   0.0355
 76T  C15  C  CR16  0  -0.441   -7.1016  -0.5974   0.1669
 76T  C20  C  CR16  0  -0.297    4.8139   2.1543   1.1957
 76T  C21  C  CR6   0   0.355   -5.9613   0.1524  -0.0811
 76T  C26  C  CH2   0  -0.347   -3.6664   0.7106   0.6325
 76T  C28  C  CR6   0   0.079   -0.6498  -1.5174   1.2143
 76T  C1   C  CR6   0  -0.144    3.8656  -1.8167  -0.3560
 76T  C2   C  CR6   0   0.240    4.9335  -2.5261  -0.9152
 76T  C3   C  CR16  0  -0.407    4.0256  -0.4623  -0.0465
 76T  N5   N  N     0  -0.229  -10.4231   0.0520  -1.1588
 76T  N9   N  NR15  0  -0.546   -9.6615   1.0222  -1.6580
 76T  N11  N  NH1   0  -0.652    1.5069  -1.8565   0.1804
 76T  C12  C  CR56  0   0.388   -8.3694   0.9194  -1.2516
 76T  C14  C  CR15  0  -0.144   -9.6461  -0.7011  -0.4175
 76T  O16  O  O     0  -0.541    2.5761  -3.7955  -0.1931
 76T  N17  N  NH1   0  -0.683   -4.7425  -0.2445   0.4527
 76T  C18  C  CR16  0  -0.281   -7.2337   1.6912  -1.5030
 76T  C19  C  CR16  0  -0.294    6.1142   2.4803  -0.7883
 76T  O22  O  OH1   0  -0.643    4.8930  -3.8294  -1.2056
 76T  C23  C  CH2   0  -0.330    0.2154  -2.4699   0.4357
 76T  C25  C  CR6   0   0.515    5.6995   4.3034   0.6845
 76T  C27  C  CR16  0  -0.333   -1.7185  -0.8738   0.6075
 76T  C29  C  CR16  0  -0.343   -6.0528   1.2996  -0.9149
 76T  C30  C  CR6   0   0.103   -2.5024   0.0412   1.3090
 76T  C31  C  CR16  0  -0.397    4.9648   3.4921   1.5268
 76T  C32  C  CR16  0  -0.396    6.2803   3.8196  -0.4714
 76T  F33  F  F     0  -0.315    5.8556   5.5994   0.9990
 76T  C34  C  CR16  0  -0.226   -1.1373  -0.3424   3.2603
 76T  C35  C  CR16  0  -0.314   -2.2051   0.2983   2.6402
 76T  C36  C  CR16  0  -0.294   -0.3625  -1.2445   2.5516
 76T  H1   H  HCR6  0   0.270    7.2068  -0.0265  -1.1098
 76T  H3   H  HCR6  0   0.265    4.2599   1.5133   1.8695
 76T  H4   H  HCH2  0   0.247   -3.3433   1.0797  -0.3440
 76T  H5   H  HCH2  0   0.234   -3.9789   1.5887   1.2130
 76T  H6   H  HCR6  0   0.252    3.2162   0.0923   0.4106
 76T  H8   H  HNH1  0   0.419    1.5197  -0.8549   0.0811
 76T  H9   H  HCR5  0   0.262  -10.0450  -1.5619   0.0968
 76T  H10  H  HNH1  0   0.374   -4.8450  -0.8654   1.2416
 76T  H11  H  HCR6  0   0.269   -7.2683   2.5704  -2.1329
 76T  H12  H  HCR6  0   0.266    6.5519   2.1073  -1.7055
 76T  H13  H  HOH1  0   0.484    4.0221  -4.1632  -0.8679
 76T  H14  H  HCH2  0   0.270    0.3717  -3.3896   0.9997
 76T  H15  H  HCH2  0   0.264   -0.2709  -2.7449  -0.5039
 76T  H17  H  HCR6  0   0.252   -1.9429  -1.0786  -0.4338
 76T  H18  H  HCR6  0   0.269   -5.1706   1.8958  -1.1053
 76T  H19  H  HCR6  0   0.282    4.5265   3.8911   2.4319
 76T  H20  H  HCR6  0   0.282    6.8464   4.4754  -1.1196
 76T  H21  H  HCR6  0   0.259   -0.9139  -0.1358   4.2987
 76T  H22  H  HCR6  0   0.255   -2.8080   1.0032   3.1999
 76T  H23  H  HCR6  0   0.256    0.4699  -1.7410   3.0360
 76T  H7   H  HNR5  0   0.413  -10.0678   1.7166  -2.2626
 76T  O24  O  OH1   0  -0.632    7.1704  -2.5051  -1.7638
 76T  H2   H  HCR6  0   0.253   -7.0561  -1.4704   0.8080
 76T  H16  H  HOH1  0   0.476    6.9445  -3.4311  -1.9147

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
 76T  F33  C25  single    1.343  0.020  1.343
 76T  C31  C25  aromatic  1.381  0.020  1.381
 76T  C31  C20  aromatic  1.386  0.020  1.386
 76T  C25  C32  aromatic  1.381  0.020  1.381
 76T  C20  C13  aromatic  1.396  0.020  1.396
 76T  C34  C35  aromatic  1.391  0.020  1.391
 76T  C34  C36  aromatic  1.384  0.020  1.384
 76T  C35  C30  aromatic  1.388  0.020  1.388
 76T  C32  C19  aromatic  1.386  0.020  1.386
 76T  C13  C19  aromatic  1.396  0.020  1.396
 76T  C13  C6   single    1.476  0.020  1.476
 76T  C36  C28  aromatic  1.395  0.020  1.395
 76T  C26  C30  single    1.503  0.020  1.503
 76T  C26  N17  single    1.450  0.020  1.450
 76T  C30  C27  aromatic  1.394  0.020  1.394
 76T  C6   C3   aromatic  1.384  0.020  1.384
 76T  C6   C10  aromatic  1.400  0.020  1.400
 76T  C3   C1   aromatic  1.399  0.020  1.399
 76T  C10  C7   aromatic  1.379  0.020  1.379
 76T  N17  C21  single    1.388  0.020  1.388
 76T  C28  C27  aromatic  1.387  0.020  1.387
 76T  C28  C23  single    1.504  0.020  1.504
 76T  C1   C4   single    1.485  0.020  1.485
 76T  C1   C2   aromatic  1.399  0.020  1.399
 76T  C7   C2   aromatic  1.406  0.020  1.406
 76T  C7   O24  single    1.346  0.020  1.346
 76T  O16  C4   double    1.241  0.020  1.241
 76T  C4   N11  single    1.333  0.020  1.333
 76T  C2   O22  single    1.336  0.020  1.336
 76T  N11  C23  single    1.452  0.020  1.452
 76T  C21  C29  aromatic  1.421  0.020  1.421
 76T  C21  C15  aromatic  1.387  0.020  1.387
 76T  C29  C18  aromatic  1.376  0.020  1.376
 76T  C15  C8   aromatic  1.400  0.020  1.400
 76T  C18  C12  aromatic  1.396  0.020  1.396
 76T  C8   C12  aromatic  1.404  0.020  1.404
 76T  C8   C14  aromatic  1.422  0.020  1.422
 76T  C12  N9   aromatic  1.358  0.020  1.358
 76T  C14  N5   aromatic  1.312  0.020  1.312
 76T  N9   N5   aromatic  1.331  0.020  1.331
 76T  C10  H1   single    0.930  0.020  1.080
 76T  C15  H2   single    0.930  0.020  1.080
 76T  C20  H3   single    0.930  0.020  1.080
 76T  C26  H4   single    0.970  0.020  1.090
 76T  C26  H5   single    0.970  0.020  1.090
 76T  C3   H6   single    0.930  0.020  1.080
 76T  N11  H8   single    0.860  0.020  1.020
 76T  C14  H9   single    0.930  0.020  1.080
 76T  N17  H10  single    0.890  0.020  1.040
 76T  C18  H11  single    0.930  0.020  1.080
 76T  C19  H12  single    0.930  0.020  1.080
 76T  O22  H13  single    0.850  0.020  0.980
 76T  C23  H14  single    0.970  0.020  1.090
 76T  C23  H15  single    0.970  0.020  1.090
 76T  O24  H16  single    0.850  0.020  0.980
 76T  C27  H17  single    0.930  0.020  1.080
 76T  C29  H18  single    0.930  0.020  1.080
 76T  C31  H19  single    0.930  0.020  1.080
 76T  C32  H20  single    0.930  0.020  1.080
 76T  C34  H21  single    0.930  0.020  1.080
 76T  C35  H22  single    0.930  0.020  1.080
 76T  C36  H23  single    0.930  0.020  1.080
 76T  N9   H7   single    0.860  0.020  1.020

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
 76T  O16  C4   N11  121.45  3.000
 76T  N11  C4   C1   118.19  3.000
 76T  O16  C4   C1   120.36  3.000
 76T  C3   C6   C13  120.98  3.000
 76T  C3   C6   C10  118.64  3.000
 76T  C13  C6   C10  120.37  3.000
 76T  O24  C7   C2   120.75  3.000
 76T  O24  C7   C10  119.31  3.000
 76T  C2   C7   C10  119.94  3.000
 76T  C14  C8   C12  103.90  3.000
 76T  C14  C8   C15  135.65  3.000
 76T  C12  C8   C15  120.45  3.000
 76T  H1   C10  C7   118.46  3.000
 76T  H1   C10  C6   120.32  3.000
 76T  C7   C10  C6   121.20  3.000
 76T  C19  C13  C20  118.12  3.000
 76T  C19  C13  C6   120.94  3.000
 76T  C20  C13  C6   120.94  3.000
 76T  H2   C15  C21  120.44  3.000
 76T  H2   C15  C8   120.48  3.000
 76T  C21  C15  C8   119.08  3.000
 76T  H3   C20  C31  118.58  3.000
 76T  H3   C20  C13  120.05  3.000
 76T  C31  C20  C13  121.36  3.000
 76T  C29  C21  N17  120.85  3.000
 76T  C29  C21  C15  119.23  3.000
 76T  N17  C21  C15  119.88  3.000
 76T  H5   C26  H4   106.64  3.000
 76T  H5   C26  C30  109.78  3.000
 76T  H4   C26  C30  108.88  3.000
 76T  H5   C26  N17  112.40  3.000
 76T  H4   C26  N17  109.34  3.000
 76T  C30  C26  N17  109.70  3.000
 76T  C36  C28  C27  119.16  3.000
 76T  C27  C28  C23  120.69  3.000
 76T  C36  C28  C23  120.12  3.000
 76T  C3   C1   C2   119.49  3.000
 76T  C2   C1   C4   117.49  3.000
 76T  C3   C1   C4   123.02  3.000
 76T  O22  C2   C1   123.95  3.000
 76T  O22  C2   C7   116.62  3.000
 76T  C1   C2   C7   119.43  3.000
 76T  H6   C3   C1   120.27  3.000
 76T  H6   C3   C6   118.47  3.000
 76T  C1   C3   C6   121.26  3.000
 76T  C14  N5   N9   106.95  3.000
 76T  H7   N9   C12  128.03  3.000
 76T  H7   N9   N5   119.83  3.000
 76T  C12  N9   N5   112.15  3.000
 76T  H8   N11  C23  116.67  3.000
 76T  H8   N11  C4   119.40  3.000
 76T  C23  N11  C4   123.16  3.000
 76T  C18  C12  N9   132.69  3.000
 76T  N9   C12  C8   106.10  3.000
 76T  C18  C12  C8   121.20  3.000
 76T  H9   C14  N5   120.56  3.000
 76T  H9   C14  C8   128.55  3.000
 76T  N5   C14  C8   110.90  3.000
 76T  H10  N17  C26  112.56  3.000
 76T  H10  N17  C21  112.79  3.000
 76T  C26  N17  C21  120.71  3.000
 76T  H11  C18  C29  120.49  3.000
 76T  H11  C18  C12  121.87  3.000
 76T  C29  C18  C12  117.63  3.000
 76T  H12  C19  C32  118.56  3.000
 76T  H12  C19  C13  120.07  3.000
 76T  C32  C19  C13  121.35  3.000
 76T  H13  O22  C2   106.31  3.000
 76T  H15  C23  H14  107.23  3.000
 76T  H15  C23  N11  110.53  3.000
 76T  H14  C23  N11  108.64  3.000
 76T  H15  C23  C28  110.40  3.000
 76T  H14  C23  C28  110.42  3.000
 76T  N11  C23  C28  109.58  3.000
 76T  F33  C25  C32  119.03  3.000
 76T  C32  C25  C31  121.90  3.000
 76T  F33  C25  C31  119.08  3.000
 76T  H17  C27  C30  119.38  3.000
 76T  H17  C27  C28  119.46  3.000
 76T  C30  C27  C28  121.17  3.000
 76T  H18  C29  C18  117.89  3.000
 76T  H18  C29  C21  119.72  3.000
 76T  C18  C29  C21  122.39  3.000
 76T  C35  C30  C27  118.93  3.000
 76T  C27  C30  C26  120.07  3.000
 76T  C35  C30  C26  120.99  3.000
 76T  H19  C31  C25  120.60  3.000
 76T  H19  C31  C20  120.77  3.000
 76T  C25  C31  C20  118.63  3.000
 76T  H20  C32  C25  120.61  3.000
 76T  H20  C32  C19  120.75  3.000
 76T  C25  C32  C19  118.64  3.000
 76T  H21  C34  C36  120.01  3.000
 76T  H21  C34  C35  119.89  3.000
 76T  C36  C34  C35  120.10  3.000
 76T  H22  C35  C34  119.77  3.000
 76T  H22  C35  C30  119.79  3.000
 76T  C34  C35  C30  120.44  3.000
 76T  H23  C36  C34  119.98  3.000
 76T  H23  C36  C28  119.82  3.000
 76T  C34  C36  C28  120.21  3.000
 76T  H16  O24  C7   110.43  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
 76T  CONST_01  C31  C20  C13  C6    180.00   0.0  0
 76T  CONST_02  C32  C19  C13  C6    180.00   0.0  0
 76T  CONST_03  C2   C1   C3   C6      0.00   0.0  0
 76T  CONST_04  C2   C7   C10  C6      0.00   0.0  0
 76T  CONST_05  C13  C6   C10  C7    180.00   0.0  0
 76T  CONST_06  C3   C6   C10  C7      0.00   0.0  0
 76T  CONST_07  C3   C1   C2   C7      0.00   0.0  0
 76T  CONST_08  C29  C21  C15  C8      0.00   0.0  0
 76T  CONST_09  C29  C18  C12  C8      0.00   0.0  0
 76T  CONST_10  N5   N9   C12  C8      0.00   0.0  0
 76T  CONST_11  N9   N5   C14  C8      0.00   0.0  0
 76T  CONST_14  C1   C3   C6   C10     0.00   0.0  0
 76T  CONST_15  C1   C2   C7   C10     0.00   0.0  0
 76T  CONST_16  C25  C31  C20  C13     0.00   0.0  0
 76T  CONST_17  C25  C32  C19  C13     0.00   0.0  0
 76T  CONST_18  C1   C3   C6   C13   180.00   0.0  0
 76T  CONST_19  C18  C29  C21  C15     0.00   0.0  0
 76T  CONST_20  C18  C12  C8   C15     0.00   0.0  0
 76T  CONST_21  N9   C12  C8   C15   180.00   0.0  0
 76T  CONST_22  N5   C14  C8   C15   180.00   0.0  0
 76T  CONST_23  C32  C25  C31  C20     0.00   0.0  0
 76T  CONST_24  C32  C19  C13  C20     0.00   0.0  0
 76T  CONST_26  C12  C18  C29  C21     0.00   0.0  0
 76T  CONST_27  C12  C8   C15  C21     0.00   0.0  0
 76T  CONST_28  C14  C8   C15  C21   180.00   0.0  0
 76T  CONST_29  C35  C34  C36  C28     0.00   0.0  0
 76T  CONST_30  C35  C30  C27  C28     0.00   0.0  0
 76T  CONST_32  C12  C8   C14  N5      0.00   0.0  0
 76T  CONST_33  C18  C12  N9   N5    180.00   0.0  0
 76T  CONST_34  C29  C18  C12  N9    180.00   0.0  0
 76T  CONST_35  C14  C8   C12  N9      0.00   0.0  0
 76T  CONST_36  C14  N5   N9   C12     0.00   0.0  0
 76T  CONST_37  C18  C12  C8   C14   180.00   0.0  0
 76T  CONST_38  C31  C25  C32  C19     0.00   0.0  0
 76T  CONST_39  C31  C20  C13  C19     0.00   0.0  0
 76T  CONST_40  C34  C35  C30  C27     0.00   0.0  0
 76T  CONST_41  C34  C36  C28  C27     0.00   0.0  0
 76T  CONST_42  C36  C34  C35  C30     0.00   0.0  0
 76T  CONST_43  C36  C28  C27  C30     0.00   0.0  0
 76T  CONST_44  C6   C3   C1   C4    180.00   0.0  0
 76T  CONST_45  C7   C2   C1   C4    180.00   0.0  0
 76T  CONST_46  O24  C7   C10  C6    180.00   0.0  0
 76T  CONST_47  N17  C21  C15  C8    180.00   0.0  0
 76T  CONST_48  O22  C2   C7   C10   180.00   0.0  0
 76T  CONST_49  F33  C25  C31  C20   180.00   0.0  0
 76T  CONST_50  C34  C35  C30  C26   180.00   0.0  0
 76T  CONST_51  C28  C27  C30  C26   180.00   0.0  0
 76T  CONST_52  O24  C7   C2   C1    180.00   0.0  0
 76T  CONST_53  O22  C2   C1   C3    180.00   0.0  0
 76T  CONST_54  C18  C29  C21  N17   180.00   0.0  0
 76T  CONST_55  F33  C25  C32  C19   180.00   0.0  0
 76T  CONST_56  C34  C36  C28  C23   180.00   0.0  0
 76T  CONST_57  C30  C27  C28  C23   180.00   0.0  0
 76T  CONST_58  H3   C20  C13  C6      0.00   0.0  0
 76T  CONST_59  H12  C19  C13  C6      0.00   0.0  0
 76T  CONST_60  H11  C18  C12  C8    180.00   0.0  0
 76T  CONST_61  H7   N9   C12  C8    180.00   0.0  0
 76T  CONST_62  H6   C3   C6   C10   180.00   0.0  0
 76T  CONST_63  H19  C31  C20  C13   180.00   0.0  0
 76T  CONST_64  H20  C32  C19  C13   180.00   0.0  0
 76T  CONST_65  H1   C10  C6   C13     0.00   0.0  0
 76T  CONST_66  H18  C29  C21  C15   180.00   0.0  0
 76T  CONST_67  H9   C14  C8   C15     0.00   0.0  0
 76T  CONST_68  H21  C34  C36  C28   180.00   0.0  0
 76T  CONST_69  H2   C15  C8   C12   180.00   0.0  0
 76T  CONST_70  H22  C35  C30  C27   180.00   0.0  0
 76T  CONST_71  H23  C36  C28  C27   180.00   0.0  0
 76T  CONST_72  H17  C27  C30  C35   180.00   0.0  0
 76T  CONST_76  C23  N11  C4   C1    180.00   0.0  0
 76T  CONST_77  H8   N11  C4   C1      0.00   0.0  0
 76T  CONST_78  C23  N11  C4   O16     0.00   0.0  0
 76T  Var_01    C30  C26  N17  C21   176.21  30.0  2
 76T  Var_02    O16  C4   C1   C2     12.05  30.0  2
 76T  Var_03    C36  C28  C23  N11   -70.99  30.0  3
 76T  Var_04    C35  C30  C26  N17  -106.28  30.0  2
 76T  Var_05    C28  C23  N11  C4    159.15  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
 76T  plan-1  C4   0.020
 76T  plan-1  C6   0.020
 76T  plan-1  C7   0.020
 76T  plan-1  C10  0.020
 76T  plan-1  C13  0.020
 76T  plan-1  C1   0.020
 76T  plan-1  C2   0.020
 76T  plan-1  C3   0.020
 76T  plan-1  O22  0.020
 76T  plan-1  H1   0.020
 76T  plan-1  H6   0.020
 76T  plan-1  O24  0.020
 76T  plan-2  C6   0.020
 76T  plan-2  C13  0.020
 76T  plan-2  C20  0.020
 76T  plan-2  C19  0.020
 76T  plan-2  C25  0.020
 76T  plan-2  C31  0.020
 76T  plan-2  C32  0.020
 76T  plan-2  F33  0.020
 76T  plan-2  H3   0.020
 76T  plan-2  H12  0.020
 76T  plan-2  H19  0.020
 76T  plan-2  H20  0.020
 76T  plan-3  C26  0.020
 76T  plan-3  C28  0.020
 76T  plan-3  C23  0.020
 76T  plan-3  C27  0.020
 76T  plan-3  C30  0.020
 76T  plan-3  C34  0.020
 76T  plan-3  C35  0.020
 76T  plan-3  C36  0.020
 76T  plan-3  H17  0.020
 76T  plan-3  H21  0.020
 76T  plan-3  H22  0.020
 76T  plan-3  H23  0.020
 76T  plan-4  C8   0.020
 76T  plan-4  C15  0.020
 76T  plan-4  C21  0.020
 76T  plan-4  N5   0.020
 76T  plan-4  N9   0.020
 76T  plan-4  C12  0.020
 76T  plan-4  C14  0.020
 76T  plan-4  N17  0.020
 76T  plan-4  C18  0.020
 76T  plan-4  C29  0.020
 76T  plan-4  H9   0.020
 76T  plan-4  H11  0.020
 76T  plan-4  H18  0.020
 76T  plan-4  H7   0.020
 76T  plan-4  H2   0.020
 76T  plan-5  C4   0.020
 76T  plan-5  C1   0.020
 76T  plan-5  N11  0.020
 76T  plan-5  O16  0.020
 76T  plan-5  C23  0.020
 76T  plan-5  H8   0.020
 76T  plan-6  C21  0.020
 76T  plan-6  C26  0.020
 76T  plan-6  N17  0.020
 76T  plan-6  H10  0.020

