# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:01:47 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1
#
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
 UF7  UF7  7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  63  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UF7
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
 UF7  C13  C  CH2   0  -0.446  23.7081  -5.3209  23.6325
 UF7  C18  C  CR6   0   0.160  19.9395  -4.5648  22.7084
 UF7  C17  C  CR16  0  -0.331  26.6039  -3.1637  22.7827
 UF7  C16  C  CR16  0  -0.261  27.1810  -3.0121  21.5250
 UF7  C15  C  CR16  0  -0.263  26.5628  -3.5406  20.3959
 UF7  C19  C  CR16  0  -0.294  20.4297  -4.2107  23.9634
 UF7  C20  C  CR16  0  -0.237  20.8266  -2.9081  24.2276
 UF7  C21  C  CR16  0  -0.270  20.7285  -1.9338  23.2418
 UF7  C22  C  CR16  0  -0.245  20.2182  -2.2705  21.9962
 UF7  C23  C  CR16  0  -0.312  19.8228  -3.5767  21.7361
 UF7  C24  C  CR6   0   0.194  25.3328  -4.4146  25.3857
 UF7  C11  C  CR56  0   0.146  25.4065  -3.8522  22.8893
 UF7  C12  C  CR15  0  -0.403  24.5753  -4.1448  24.1163
 UF7  C27  C  CR16  0  -0.274  26.6982  -4.9564  27.7701
 UF7  C1   C  CR16  0  -0.512  18.9223  -7.4513  24.3687
 UF7  C2   C  CR6   0   0.498  17.9350  -7.8891  25.3141
 UF7  N1   N  N     0  -0.490  16.6772  -7.4687  25.3124
 UF7  C3   C  CR56  0   0.472  16.4125  -6.5908  24.3507
 UF7  C4   C  CR56  0   0.024  17.2847  -6.0903  23.3909
 UF7  C5   C  CR6   0   0.258  18.6214  -6.5411  23.3921
 UF7  C6   C  CH1   0  -0.408  19.6029  -6.0074  22.3844
 UF7  N2   N  NH2   0  -0.836  18.3039  -8.7536  26.2810
 UF7  N3   N  NR15  0  -0.523  15.2494  -5.9765  24.0584
 UF7  N4   N  N     0  -0.083  15.3917  -5.1678  23.0048
 UF7  N5   N  N     0  -0.310  16.6026  -5.2250  22.5955
 UF7  C7   C  CH2   0  -0.458  20.8754  -6.8525  22.2401
 UF7  N6   N  NH1   0  -0.597  23.1551  -6.1700  21.2783
 UF7  C9   C  CR15  0  -0.124  23.4862  -5.0514  22.1299
 UF7  C10  C  CR56  0   0.109  24.7865  -4.3741  21.7599
 UF7  C14  C  CR16  0  -0.332  25.3566  -4.2262  20.5075
 UF7  C25  C  CR16  0  -0.337  24.9670  -3.7900  26.5743
 UF7  C26  C  CR16  0  -0.239  25.6415  -4.0572  27.7597
 UF7  C28  C  CR16  0  -0.240  27.0735  -5.5856  26.5884
 UF7  C29  C  CR16  0  -0.310  26.3961  -5.3166  25.4083
 UF7  H1   H  HCH2  0   0.244  22.7875  -5.4089  24.2060
 UF7  H2   H  HCH2  0   0.236  24.2655  -6.2566  23.7451
 UF7  H3   H  HCR6  0   0.243  27.0945  -2.7615  23.6613
 UF7  H4   H  HCR6  0   0.250  28.1210  -2.4844  21.4249
 UF7  H5   H  HCR6  0   0.249  27.0281  -3.4215  19.4255
 UF7  H6   H  HCR6  0   0.255  20.5120  -4.9571  24.7452
 UF7  H7   H  HCR6  0   0.255  21.2134  -2.6515  25.2057
 UF7  H8   H  HCR6  0   0.255  21.0418  -0.9184  23.4476
 UF7  H9   H  HCR6  0   0.254  20.1283  -1.5173  21.2240
 UF7  H10  H  HCR6  0   0.249  19.4247  -3.8323  20.7612
 UF7  H11  H  HCR5  0   0.268  23.9097  -3.2889  24.2885
 UF7  H12  H  HCR6  0   0.253  27.2286  -5.1642  28.6905
 UF7  H13  H  HCR6  0   0.275  19.9194  -7.8634  24.4526
 UF7  H14  H  HCH1  0   0.273  19.0872  -6.0116  21.4176
 UF7  H15  H  HNH2  0   0.394  17.5892  -9.1853  26.8414
 UF7  H16  H  HNH2  0   0.404  19.1775  -9.2451  26.2110
 UF7  H17  H  HNR5  0   0.426  14.3519  -6.0630  24.5115
 UF7  H18  H  HCH2  0   0.251  20.5872  -7.9005  22.1255
 UF7  H19  H  HCH2  0   0.244  21.4612  -6.8015  23.1601
 UF7  H20  H  HCH2  0   0.232  21.3346  -5.5292  20.5725
 UF7  H21  H  HCH2  0   0.242  21.6908  -7.2018  20.2725
 UF7  H22  H  HNH1  0   0.342  23.6369  -7.0087  21.5772
 UF7  H24  H  HCR5  0   0.257  22.6808  -4.3111  22.0278
 UF7  H25  H  HCR6  0   0.239  24.8754  -4.6488  19.6341
 UF7  H26  H  HCR6  0   0.245  24.1451  -3.0832  26.5733
 UF7  H27  H  HCR6  0   0.254  25.3434  -3.5578  28.6728
 UF7  H28  H  HCR6  0   0.254  27.8983  -6.2867  26.5866
 UF7  H29  H  HCR6  0   0.245  26.7016  -5.8105  24.4929
 UF7  C8   C  CH2   0  -0.316  21.7499  -6.4267  21.0387

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
 UF7  C15  C14  aromatic  1.392  0.020  1.392
 UF7  C15  C16  aromatic  1.392  0.020  1.392
 UF7  C14  C10  aromatic  1.384  0.020  1.384
 UF7  C16  C17  aromatic  1.392  0.020  1.392
 UF7  C10  C9   single    1.512  0.020  1.512
 UF7  C10  C11  aromatic  1.390  0.020  1.390
 UF7  C8   N6   single    1.448  0.020  1.448
 UF7  C8   C7   single    1.546  0.020  1.546
 UF7  N6   C9   single    1.444  0.020  1.444
 UF7  C17  C11  aromatic  1.385  0.020  1.385
 UF7  C9   C13  single    1.543  0.020  1.543
 UF7  C11  C12  single    1.511  0.020  1.511
 UF7  N5   N4   aromatic  1.280  0.020  1.280
 UF7  N5   C4   aromatic  1.359  0.020  1.359
 UF7  N4   N3   aromatic  1.336  0.020  1.336
 UF7  C7   C6   single    1.534  0.020  1.534
 UF7  C6   C5   single    1.505  0.020  1.505
 UF7  C6   C18  single    1.516  0.020  1.516
 UF7  C4   C5   aromatic  1.411  0.020  1.411
 UF7  C4   C3   aromatic  1.390  0.020  1.390
 UF7  N3   C3   aromatic  1.347  0.020  1.347
 UF7  C5   C1   aromatic  1.368  0.020  1.368
 UF7  C3   N1   aromatic  1.329  0.020  1.329
 UF7  C12  C13  single    1.539  0.020  1.539
 UF7  C12  C24  single    1.503  0.020  1.503
 UF7  C1   C2   aromatic  1.435  0.020  1.435
 UF7  C23  C18  aromatic  1.391  0.020  1.391
 UF7  C23  C22  aromatic  1.389  0.020  1.389
 UF7  N1   C2   aromatic  1.326  0.020  1.326
 UF7  C18  C19  aromatic  1.393  0.020  1.393
 UF7  C2   N2   single    1.348  0.020  1.348
 UF7  C22  C21  aromatic  1.388  0.020  1.388
 UF7  C24  C29  aromatic  1.395  0.020  1.395
 UF7  C24  C25  aromatic  1.392  0.020  1.392
 UF7  C29  C28  aromatic  1.387  0.020  1.387
 UF7  C19  C20  aromatic  1.387  0.020  1.387
 UF7  C25  C26  aromatic  1.390  0.020  1.390
 UF7  C21  C20  aromatic  1.390  0.020  1.390
 UF7  C28  C27  aromatic  1.390  0.020  1.390
 UF7  C26  C27  aromatic  1.388  0.020  1.388
 UF7  C13  H1   single    0.970  0.020  1.090
 UF7  C13  H2   single    0.970  0.020  1.090
 UF7  C17  H3   single    0.930  0.020  1.080
 UF7  C16  H4   single    0.930  0.020  1.080
 UF7  C15  H5   single    0.930  0.020  1.080
 UF7  C19  H6   single    0.930  0.020  1.080
 UF7  C20  H7   single    0.930  0.020  1.080
 UF7  C21  H8   single    0.930  0.020  1.080
 UF7  C22  H9   single    0.930  0.020  1.080
 UF7  C23  H10  single    0.930  0.020  1.080
 UF7  C12  H11  single    0.970  0.020  1.090
 UF7  C27  H12  single    0.930  0.020  1.080
 UF7  C1   H13  single    0.930  0.020  1.080
 UF7  C6   H14  single    0.970  0.020  1.090
 UF7  N2   H15  single    0.890  0.020  1.040
 UF7  N2   H16  single    0.890  0.020  1.040
 UF7  N3   H17  single    0.860  0.020  1.020
 UF7  C7   H18  single    0.970  0.020  1.090
 UF7  C7   H19  single    0.970  0.020  1.090
 UF7  C8   H20  single    0.970  0.020  1.090
 UF7  C8   H21  single    0.970  0.020  1.090
 UF7  N6   H22  single    0.890  0.020  1.040
 UF7  C9   H24  single    0.970  0.020  1.090
 UF7  C14  H25  single    0.930  0.020  1.080
 UF7  C25  H26  single    0.930  0.020  1.080
 UF7  C26  H27  single    0.930  0.020  1.080
 UF7  C28  H28  single    0.930  0.020  1.080
 UF7  C29  H29  single    0.930  0.020  1.080

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
 UF7  H2   C13  H1   107.91  3.000
 UF7  H2   C13  C9   108.82  3.000
 UF7  H1   C13  C9   113.95  3.000
 UF7  H2   C13  C12  109.50  3.000
 UF7  H1   C13  C12  111.88  3.000
 UF7  C9   C13  C12  104.70  3.000
 UF7  C6   C18  C23  120.51  3.000
 UF7  C23  C18  C19  118.59  3.000
 UF7  C6   C18  C19  120.83  3.000
 UF7  H3   C17  C11  120.88  3.000
 UF7  H3   C17  C16  120.29  3.000
 UF7  C11  C17  C16  118.82  3.000
 UF7  H4   C16  C15  119.72  3.000
 UF7  H4   C16  C17  119.78  3.000
 UF7  C15  C16  C17  120.50  3.000
 UF7  H5   C15  C14  119.90  3.000
 UF7  H5   C15  C16  119.64  3.000
 UF7  C14  C15  C16  120.46  3.000
 UF7  H6   C19  C20  119.18  3.000
 UF7  H6   C19  C18  120.10  3.000
 UF7  C20  C19  C18  120.73  3.000
 UF7  H7   C20  C21  120.00  3.000
 UF7  H7   C20  C19  119.79  3.000
 UF7  C21  C20  C19  120.21  3.000
 UF7  H8   C21  C22  120.32  3.000
 UF7  H8   C21  C20  120.16  3.000
 UF7  C22  C21  C20  119.52  3.000
 UF7  H9   C22  C23  119.80  3.000
 UF7  H9   C22  C21  120.14  3.000
 UF7  C23  C22  C21  120.06  3.000
 UF7  H10  C23  C22  119.66  3.000
 UF7  H10  C23  C18  119.47  3.000
 UF7  C22  C23  C18  120.87  3.000
 UF7  C29  C24  C25  118.48  3.000
 UF7  C25  C24  C12  120.56  3.000
 UF7  C29  C24  C12  120.94  3.000
 UF7  C10  C11  C12  109.99  3.000
 UF7  C12  C11  C17  129.37  3.000
 UF7  C10  C11  C17  120.63  3.000
 UF7  H11  C12  C11  108.06  3.000
 UF7  H11  C12  C24  108.25  3.000
 UF7  C11  C12  C24  116.33  3.000
 UF7  H11  C12  C13  107.66  3.000
 UF7  C24  C12  C13  114.35  3.000
 UF7  C11  C12  C13  101.69  3.000
 UF7  H12  C27  C28  120.23  3.000
 UF7  H12  C27  C26  120.26  3.000
 UF7  C28  C27  C26  119.50  3.000
 UF7  H13  C1   C5   120.74  3.000
 UF7  H13  C1   C2   117.81  3.000
 UF7  C5   C1   C2   121.45  3.000
 UF7  N2   C2   N1   117.62  3.000
 UF7  N2   C2   C1   118.66  3.000
 UF7  N1   C2   C1   123.70  3.000
 UF7  C3   N1   C2   113.53  3.000
 UF7  N3   C3   C4   103.16  3.000
 UF7  N3   C3   N1   129.06  3.000
 UF7  C4   C3   N1   127.78  3.000
 UF7  N5   C4   C5   132.81  3.000
 UF7  C5   C4   C3   118.61  3.000
 UF7  N5   C4   C3   108.57  3.000
 UF7  C6   C5   C4   120.27  3.000
 UF7  C4   C5   C1   114.93  3.000
 UF7  C6   C5   C1   124.79  3.000
 UF7  H14  C6   C7   107.77  3.000
 UF7  H14  C6   C5   106.42  3.000
 UF7  C7   C6   C5   114.11  3.000
 UF7  H14  C6   C18  107.26  3.000
 UF7  C5   C6   C18  109.83  3.000
 UF7  C7   C6   C18  111.10  3.000
 UF7  H16  N2   H15  116.53  3.000
 UF7  H16  N2   C2   120.10  3.000
 UF7  H15  N2   C2   118.71  3.000
 UF7  H17  N3   N4   120.05  3.000
 UF7  H17  N3   C3   129.14  3.000
 UF7  N4   N3   C3   110.81  3.000
 UF7  N5   N4   N3   109.03  3.000
 UF7  N4   N5   C4   108.44  3.000
 UF7  H19  C7   H18  105.94  3.000
 UF7  H19  C7   C8   109.79  3.000
 UF7  H18  C7   C8   109.38  3.000
 UF7  H19  C7   C6   109.88  3.000
 UF7  H18  C7   C6   108.62  3.000
 UF7  C8   C7   C6   112.99  3.000
 UF7  H22  N6   C9   111.00  3.000
 UF7  H22  N6   C8   111.33  3.000
 UF7  C9   N6   C8   117.21  3.000
 UF7  H24  C9   C10  107.81  3.000
 UF7  H24  C9   N6   107.40  3.000
 UF7  C10  C9   N6   113.57  3.000
 UF7  H24  C9   C13  108.28  3.000
 UF7  N6   C9   C13  118.16  3.000
 UF7  C10  C9   C13  101.12  3.000
 UF7  C14  C10  C9   128.57  3.000
 UF7  C9   C10  C11  110.67  3.000
 UF7  C14  C10  C11  120.76  3.000
 UF7  H25  C14  C10  120.34  3.000
 UF7  H25  C14  C15  120.83  3.000
 UF7  C10  C14  C15  118.82  3.000
 UF7  H26  C25  C26  119.61  3.000
 UF7  H26  C25  C24  119.42  3.000
 UF7  C26  C25  C24  120.97  3.000
 UF7  H27  C26  C25  119.81  3.000
 UF7  H27  C26  C27  120.15  3.000
 UF7  C25  C26  C27  120.04  3.000
 UF7  H28  C28  C29  119.76  3.000
 UF7  H28  C28  C27  120.01  3.000
 UF7  C29  C28  C27  120.23  3.000
 UF7  H29  C29  C28  119.50  3.000
 UF7  H29  C29  C24  119.73  3.000
 UF7  C28  C29  C24  120.77  3.000
 UF7  H21  C8   H20  105.25  3.000
 UF7  H21  C8   N6   107.13  3.000
 UF7  H20  C8   N6   107.07  3.000
 UF7  H21  C8   C7   108.63  3.000
 UF7  H20  C8   C7   110.04  3.000
 UF7  N6   C8   C7   117.97  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
 UF7  CONST_01  C21  C22  C23  C18    0.00   0.0  0
 UF7  CONST_02  C21  C20  C19  C18    0.00   0.0  0
 UF7  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 UF7  CONST_04  C14  C10  C11  C17    0.00   0.0  0
 UF7  CONST_05  C10  C14  C15  C16    0.00   0.0  0
 UF7  CONST_06  C10  C11  C17  C16    0.00   0.0  0
 UF7  CONST_07  C11  C10  C14  C15    0.00   0.0  0
 UF7  CONST_08  C11  C17  C16  C15    0.00   0.0  0
 UF7  CONST_09  C22  C23  C18  C19    0.00   0.0  0
 UF7  CONST_10  C22  C21  C20  C19    0.00   0.0  0
 UF7  CONST_11  C23  C18  C19  C20    0.00   0.0  0
 UF7  CONST_12  C23  C22  C21  C20    0.00   0.0  0
 UF7  CONST_13  C27  C28  C29  C24    0.00   0.0  0
 UF7  CONST_14  C27  C26  C25  C24    0.00   0.0  0
 UF7  CONST_15  N5   C4   C5   C1   180.00   0.0  0
 UF7  CONST_16  C3   C4   C5   C1     0.00   0.0  0
 UF7  CONST_17  C3   N1   C2   C1     0.00   0.0  0
 UF7  CONST_18  C4   C5   C1   C2     0.00   0.0  0
 UF7  CONST_19  C4   C3   N1   C2     0.00   0.0  0
 UF7  CONST_20  N3   C3   N1   C2   180.00   0.0  0
 UF7  CONST_21  N5   C4   C3   N1   180.00   0.0  0
 UF7  CONST_22  C5   C4   C3   N1     0.00   0.0  0
 UF7  CONST_23  N4   N3   C3   N1   180.00   0.0  0
 UF7  CONST_24  C5   C1   C2   N1     0.00   0.0  0
 UF7  CONST_25  N4   N5   C4   C3     0.00   0.0  0
 UF7  CONST_26  N5   N4   N3   C3     0.00   0.0  0
 UF7  CONST_27  N3   N4   N5   C4     0.00   0.0  0
 UF7  CONST_28  N4   N3   C3   C4     0.00   0.0  0
 UF7  CONST_29  N4   N5   C4   C5   180.00   0.0  0
 UF7  CONST_30  N3   C3   C4   C5   180.00   0.0  0
 UF7  CONST_31  N5   C4   C3   N3     0.00   0.0  0
 UF7  CONST_32  C28  C29  C24  C25    0.00   0.0  0
 UF7  CONST_33  C28  C27  C26  C25    0.00   0.0  0
 UF7  CONST_34  C29  C24  C25  C26    0.00   0.0  0
 UF7  CONST_35  C29  C28  C27  C26    0.00   0.0  0
 UF7  CONST_36  C28  C29  C24  C12  180.00   0.0  0
 UF7  CONST_37  C26  C25  C24  C12  180.00   0.0  0
 UF7  CONST_38  C6   C18  C19  C20  180.00   0.0  0
 UF7  CONST_39  C6   C18  C23  C22  180.00   0.0  0
 UF7  CONST_40  C6   C5   C1   C2   180.00   0.0  0
 UF7  CONST_41  C6   C5   C4   C3   180.00   0.0  0
 UF7  CONST_42  N2   C2   N1   C3   180.00   0.0  0
 UF7  CONST_43  N2   C2   C1   C5   180.00   0.0  0
 UF7  CONST_44  N5   C4   C5   C6     0.00   0.0  0
 UF7  CONST_45  H9   C22  C23  C18  180.00   0.0  0
 UF7  CONST_46  H7   C20  C19  C18  180.00   0.0  0
 UF7  CONST_47  H5   C15  C16  C17  180.00   0.0  0
 UF7  CONST_48  H25  C14  C15  C16  180.00   0.0  0
 UF7  CONST_49  H3   C17  C16  C15  180.00   0.0  0
 UF7  CONST_50  H10  C23  C18  C19  180.00   0.0  0
 UF7  CONST_51  H8   C21  C20  C19  180.00   0.0  0
 UF7  CONST_52  H6   C19  C20  C21  180.00   0.0  0
 UF7  CONST_53  H28  C28  C29  C24  180.00   0.0  0
 UF7  CONST_54  H27  C26  C25  C24  180.00   0.0  0
 UF7  CONST_55  H4   C16  C17  C11  180.00   0.0  0
 UF7  CONST_56  H29  C29  C24  C12    0.00   0.0  0
 UF7  CONST_57  H26  C25  C24  C12    0.00   0.0  0
 UF7  CONST_58  H17  N3   C3   N1     0.00   0.0  0
 UF7  CONST_59  H13  C1   C2   N1   180.00   0.0  0
 UF7  CONST_60  H12  C27  C26  C25  180.00   0.0  0
 UF7  CONST_61  H15  N2   C2   C1   180.00   0.0  0
 UF7  CONST_62  H16  N2   C2   C1     0.00   0.0  0
 UF7  Var_01    C9   N6   C8   C7   -65.18  30.0  3
 UF7  Var_02    N6   C8   C7   C6   128.69  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
 UF7  chir_01  C12  C11  C13  C24  negativ
 UF7  chir_02  C6   C7   C5   C18  negativ
 UF7  chir_03  C9   N6   C10  C13  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
 UF7  plan-1  C18  0.020
 UF7  plan-1  C19  0.020
 UF7  plan-1  C20  0.020
 UF7  plan-1  C21  0.020
 UF7  plan-1  C22  0.020
 UF7  plan-1  C23  0.020
 UF7  plan-1  C6   0.020
 UF7  plan-1  H6   0.020
 UF7  plan-1  H7   0.020
 UF7  plan-1  H8   0.020
 UF7  plan-1  H9   0.020
 UF7  plan-1  H10  0.020
 UF7  plan-2  C24  0.020
 UF7  plan-2  C12  0.020
 UF7  plan-2  C27  0.020
 UF7  plan-2  C25  0.020
 UF7  plan-2  C26  0.020
 UF7  plan-2  C28  0.020
 UF7  plan-2  C29  0.020
 UF7  plan-2  H12  0.020
 UF7  plan-2  H26  0.020
 UF7  plan-2  H27  0.020
 UF7  plan-2  H28  0.020
 UF7  plan-2  H29  0.020
 UF7  plan-3  C17  0.020
 UF7  plan-3  C16  0.020
 UF7  plan-3  C15  0.020
 UF7  plan-3  C11  0.020
 UF7  plan-3  C12  0.020
 UF7  plan-3  C9   0.020
 UF7  plan-3  C10  0.020
 UF7  plan-3  C14  0.020
 UF7  plan-3  H3   0.020
 UF7  plan-3  H4   0.020
 UF7  plan-3  H5   0.020
 UF7  plan-3  H25  0.020
 UF7  plan-4  C1   0.020
 UF7  plan-4  C2   0.020
 UF7  plan-4  N1   0.020
 UF7  plan-4  C3   0.020
 UF7  plan-4  C4   0.020
 UF7  plan-4  C5   0.020
 UF7  plan-4  C6   0.020
 UF7  plan-4  N2   0.020
 UF7  plan-4  N3   0.020
 UF7  plan-4  N4   0.020
 UF7  plan-4  N5   0.020
 UF7  plan-4  H13  0.020
 UF7  plan-4  H17  0.020
 UF7  plan-5  C2   0.020
 UF7  plan-5  N2   0.020
 UF7  plan-5  H15  0.020
 UF7  plan-5  H16  0.020

