# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 20:31:18 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
#
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
 7XG  7XG  2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide  ligand  62  32  .  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_7XG
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
 7XG  C1   C  CR16  0  -0.238  -4.3885   3.9343   0.3017
 7XG  C2   C  CR16  0  -0.332   0.9131   0.2977  -0.6641
 7XG  C3   C  CR16  0  -0.330   1.8762  -0.7403   1.2571
 7XG  C4   C  CR16  0  -0.293  -0.2852  -0.3479  -0.4133
 7XG  C5   C  CR16  0  -0.314   0.6713  -1.3809   1.5079
 7XG  C6   C  CR16  0  -0.318  -3.9726   3.3681  -0.8956
 7XG  C7   C  CR16  0  -0.426  -4.9450   3.1388   1.2890
 7XG  C8   C  CR15  0  -0.102   3.6277   1.5887  -1.2299
 7XG  C9   C  CR15  0   0.024   4.4485   0.7818   0.6343
 7XG  C10  C  CR6   0   0.096   2.0242   0.1121   0.1630
 7XG  C11  C  CR5   0  -0.130   3.2910   0.7835  -0.1193
 7XG  C12  C  CR6   0   0.158  -0.4315  -1.2051   0.6780
 7XG  C13  C  CR6   0   0.102  -4.1033   2.0025  -1.1308
 7XG  C14  C  CR6   0  -0.121  -4.6674   1.1817  -0.1423
 7XG  C15  C  CR6   0   0.522  -5.0672   1.7846   1.0395
 7XG  C16  C  C     0   0.512   7.6175   0.7017  -0.3180
 7XG  C17  C  CH2   0  -0.267  -2.9235  -0.9511   1.0795
 7XG  C18  C  CH2   0  -0.294  -3.5540  -2.3676  -0.5966
 7XG  C19  C  CR15  0  -0.377  -1.7319  -1.9133   0.9468
 7XG  C20  C  CR15  0  -0.031  -2.1581  -2.8677  -0.2121
 7XG  C21  C  CH3   0  -0.755  -3.6515   1.4213  -2.4380
 7XG  C22  C  CH3   0  -0.530  -2.6918  -5.1169  -0.8657
 7XG  C23  C  CH3   0  -0.525  -0.8028  -4.7109   0.5038
 7XG  C24  C  CH2   0  -0.360  -4.8000  -0.3036  -0.3523
 7XG  N26  N  N     0  -0.272   4.8651   2.0322  -1.1554
 7XG  N27  N  NR5   0  -0.260   5.3427   1.5456  -0.0132
 7XG  N28  N  NR5   0  -0.407  -3.5194  -0.9678  -0.2391
 7XG  N29  N  NH2   0  -0.798   8.9157   1.0220  -0.3053
 7XG  N30  N  NT    0  -0.418  -2.1432  -4.2680   0.1748
 7XG  O31  O  O     0  -0.472   7.1668  -0.3331  -0.7748
 7XG  F32  F  F     0  -0.317  -5.5996   1.0183   2.0112
 7XG  H1   H  HCR6  0   0.263  -4.2780   4.9977   0.4679
 7XG  H2   H  HCR6  0   0.239   0.9773   0.9572  -1.5208
 7XG  H3   H  HCR6  0   0.240   2.7088  -0.9186   1.9268
 7XG  H4   H  HCR6  0   0.269  -1.1245  -0.1788  -1.0775
 7XG  H5   H  HCR6  0   0.245   0.5975  -2.0372   2.3679
 7XG  H6   H  HCR6  0   0.250  -3.5380   3.9973  -1.6627
 7XG  H7   H  HCR6  0   0.273  -5.2762   3.5526   2.2324
 7XG  H8   H  HCR5  0   0.259   3.0092   1.8605  -2.0725
 7XG  H9   H  HCR5  0   0.292   4.6898   0.3132   1.5750
 7XG  H10  H  HCH2  0   0.209  -3.6196  -1.3337   1.8451
 7XG  H11  H  HCH2  0   0.242  -2.6246   0.0549   1.3776
 7XG  H12  H  HCH2  0   0.244  -3.7804  -2.4916  -1.6575
 7XG  H13  H  HCH2  0   0.196  -4.3176  -2.9210  -0.0207
 7XG  H14  H  HCR5  0   0.259  -1.6356  -2.4834   1.8724
 7XG  H15  H  HCR5  0   0.212  -1.4820  -2.7060  -1.0700
 7XG  H16  H  HCH3  0   0.264  -2.9245   0.6242  -2.2852
 7XG  H17  H  HCH3  0   0.249  -4.4868   0.9863  -2.9911
 7XG  H18  H  HCH3  0   0.250  -3.1986   2.1846  -3.0682
 7XG  H19  H  HCH3  0   0.193  -2.1238  -5.0693  -1.8085
 7XG  H20  H  HCH3  0   0.236  -2.6854  -6.1548  -0.5304
 7XG  H21  H  HCH3  0   0.242  -3.7262  -4.8531  -1.0835
 7XG  H22  H  HCH3  0   0.194  -0.0951  -4.5938  -0.3314
 7XG  H23  H  HCH3  0   0.235  -0.4050  -4.1584   1.3538
 7XG  H24  H  HCH3  0   0.236  -0.8217  -5.7652   0.7822
 7XG  H25  H  HCH2  0   0.229  -5.5422  -0.7324   0.3366
 7XG  H26  H  HCH2  0   0.252  -5.1826  -0.4869  -1.3600
 7XG  H27  H  HCH2  0   0.310   6.8255   1.6799   1.4167
 7XG  H28  H  HCH2  0   0.303   7.0096   2.7577   0.0426
 7XG  H30  H  HNH2  0   0.412   9.2499   1.8856   0.0872
 7XG  H31  H  HNH2  0   0.408   9.6062   0.3684  -0.6375
 7XG  C25  C  CH2   0  -0.434   6.7174   1.7486   0.3329

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
 7XG  F32  C15  single    1.347  0.020  1.347
 7XG  C7   C15  aromatic  1.382  0.020  1.382
 7XG  C7   C1   aromatic  1.385  0.020  1.385
 7XG  C15  C14  aromatic  1.386  0.020  1.386
 7XG  C1   C6   aromatic  1.388  0.020  1.388
 7XG  C22  N30  single    1.451  0.020  1.451
 7XG  C14  C24  single    1.506  0.020  1.506
 7XG  C14  C13  aromatic  1.403  0.020  1.403
 7XG  C24  N28  single    1.447  0.020  1.447
 7XG  C18  N28  single    1.445  0.020  1.445
 7XG  C18  C20  single    1.532  0.020  1.532
 7XG  C6   C13  aromatic  1.392  0.020  1.392
 7XG  N30  C20  single    1.453  0.020  1.453
 7XG  N30  C23  single    1.450  0.020  1.450
 7XG  C13  C21  single    1.500  0.020  1.500
 7XG  N28  C17  single    1.447  0.020  1.447
 7XG  C20  C19  single    1.561  0.020  1.561
 7XG  C17  C19  single    1.537  0.020  1.537
 7XG  C19  C12  single    1.505  0.020  1.505
 7XG  C12  C5   aromatic  1.391  0.020  1.391
 7XG  C12  C4   aromatic  1.395  0.020  1.395
 7XG  C5   C3   aromatic  1.387  0.020  1.387
 7XG  C4   C2   aromatic  1.384  0.020  1.384
 7XG  C3   C10  aromatic  1.395  0.020  1.395
 7XG  C2   C10  aromatic  1.397  0.020  1.397
 7XG  C10  C11  single    1.461  0.020  1.461
 7XG  C11  C9   aromatic  1.381  0.020  1.381
 7XG  C11  C8   aromatic  1.412  0.020  1.412
 7XG  C9   N27  aromatic  1.342  0.020  1.342
 7XG  C8   N26  aromatic  1.317  0.020  1.317
 7XG  N27  N26  aromatic  1.330  0.020  1.330
 7XG  N27  C25  single    1.432  0.020  1.432
 7XG  C25  C16  single    1.526  0.020  1.526
 7XG  O31  C16  double    1.218  0.020  1.218
 7XG  C16  N29  single    1.337  0.020  1.337
 7XG  C1   H1   single    0.930  0.020  1.080
 7XG  C2   H2   single    0.930  0.020  1.080
 7XG  C3   H3   single    0.930  0.020  1.080
 7XG  C4   H4   single    0.930  0.020  1.080
 7XG  C5   H5   single    0.930  0.020  1.080
 7XG  C6   H6   single    0.930  0.020  1.080
 7XG  C7   H7   single    0.930  0.020  1.080
 7XG  C8   H8   single    0.930  0.020  1.080
 7XG  C9   H9   single    0.930  0.020  1.080
 7XG  C17  H10  single    0.970  0.020  1.090
 7XG  C17  H11  single    0.970  0.020  1.090
 7XG  C18  H12  single    0.970  0.020  1.090
 7XG  C18  H13  single    0.970  0.020  1.090
 7XG  C19  H14  single    0.970  0.020  1.090
 7XG  C20  H15  single    0.970  0.020  1.090
 7XG  C21  H16  single    0.970  0.020  1.090
 7XG  C21  H17  single    0.970  0.020  1.090
 7XG  C21  H18  single    0.970  0.020  1.090
 7XG  C22  H19  single    0.970  0.020  1.090
 7XG  C22  H20  single    0.970  0.020  1.090
 7XG  C22  H21  single    0.970  0.020  1.090
 7XG  C23  H22  single    0.970  0.020  1.090
 7XG  C23  H23  single    0.970  0.020  1.090
 7XG  C23  H24  single    0.970  0.020  1.090
 7XG  C24  H25  single    0.970  0.020  1.090
 7XG  C24  H26  single    0.970  0.020  1.090
 7XG  C25  H27  single    0.970  0.020  1.090
 7XG  C25  H28  single    0.970  0.020  1.090
 7XG  N29  H30  single    0.860  0.020  1.020
 7XG  N29  H31  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
 7XG  H1   C1   C7   119.75  3.000
 7XG  H1   C1   C6   120.18  3.000
 7XG  C7   C1   C6   120.07  3.000
 7XG  H2   C2   C10  120.13  3.000
 7XG  H2   C2   C4   118.60  3.000
 7XG  C10  C2   C4   121.28  3.000
 7XG  H3   C3   C10  120.26  3.000
 7XG  H3   C3   C5   118.67  3.000
 7XG  C10  C3   C5   121.07  3.000
 7XG  H4   C4   C12  119.60  3.000
 7XG  H4   C4   C2   119.13  3.000
 7XG  C12  C4   C2   121.27  3.000
 7XG  H5   C5   C12  119.71  3.000
 7XG  H5   C5   C3   118.81  3.000
 7XG  C12  C5   C3   121.48  3.000
 7XG  H6   C6   C13  119.20  3.000
 7XG  H6   C6   C1   119.61  3.000
 7XG  C13  C6   C1   121.18  3.000
 7XG  H7   C7   C15  120.33  3.000
 7XG  H7   C7   C1   121.66  3.000
 7XG  C15  C7   C1   118.01  3.000
 7XG  H8   C8   N26  119.84  3.000
 7XG  H8   C8   C11  128.34  3.000
 7XG  N26  C8   C11  111.81  3.000
 7XG  H9   C9   N27  121.27  3.000
 7XG  H9   C9   C11  131.61  3.000
 7XG  N27  C9   C11  107.11  3.000
 7XG  C11  C10  C3   121.62  3.000
 7XG  C11  C10  C2   120.92  3.000
 7XG  C3   C10  C2   117.45  3.000
 7XG  C10  C11  C9   128.36  3.000
 7XG  C9   C11  C8   103.29  3.000
 7XG  C10  C11  C8   128.35  3.000
 7XG  C19  C12  C5   121.26  3.000
 7XG  C5   C12  C4   117.45  3.000
 7XG  C19  C12  C4   121.29  3.000
 7XG  C21  C13  C14  120.54  3.000
 7XG  C21  C13  C6   119.94  3.000
 7XG  C14  C13  C6   119.52  3.000
 7XG  C24  C14  C15  121.51  3.000
 7XG  C24  C14  C13  120.94  3.000
 7XG  C15  C14  C13  117.53  3.000
 7XG  F32  C15  C14  118.80  3.000
 7XG  C14  C15  C7   123.69  3.000
 7XG  F32  C15  C7   117.51  3.000
 7XG  O31  C16  N29  124.51  3.000
 7XG  N29  C16  C25  113.83  3.000
 7XG  O31  C16  C25  121.64  3.000
 7XG  H11  C17  H10  107.64  3.000
 7XG  H11  C17  N28  111.86  3.000
 7XG  H10  C17  N28  111.63  3.000
 7XG  H11  C17  C19  112.85  3.000
 7XG  H10  C17  C19  109.39  3.000
 7XG  N28  C17  C19  103.49  3.000
 7XG  H13  C18  H12  107.83  3.000
 7XG  H13  C18  N28  111.89  3.000
 7XG  H12  C18  N28  110.82  3.000
 7XG  H13  C18  C20  109.59  3.000
 7XG  H12  C18  C20  113.31  3.000
 7XG  N28  C18  C20  103.43  3.000
 7XG  H14  C19  C20  109.54  3.000
 7XG  H14  C19  C17  108.79  3.000
 7XG  C20  C19  C17  103.60  3.000
 7XG  H14  C19  C12  108.73  3.000
 7XG  C17  C19  C12  113.00  3.000
 7XG  C20  C19  C12  113.03  3.000
 7XG  H15  C20  N30  109.98  3.000
 7XG  H15  C20  C19  108.67  3.000
 7XG  N30  C20  C19  112.89  3.000
 7XG  H15  C20  C18  108.37  3.000
 7XG  C19  C20  C18  103.63  3.000
 7XG  N30  C20  C18  113.01  3.000
 7XG  H18  C21  H17  107.72  3.000
 7XG  H18  C21  H16  108.45  3.000
 7XG  H17  C21  H16  106.86  3.000
 7XG  H18  C21  C13  110.98  3.000
 7XG  H17  C21  C13  111.42  3.000
 7XG  H16  C21  C13  111.23  3.000
 7XG  H21  C22  H20  107.31  3.000
 7XG  H21  C22  H19  107.93  3.000
 7XG  H20  C22  H19  107.52  3.000
 7XG  H21  C22  N30  111.15  3.000
 7XG  H20  C22  N30  109.52  3.000
 7XG  H19  C22  N30  113.18  3.000
 7XG  H24  C23  H23  107.32  3.000
 7XG  H24  C23  H22  107.91  3.000
 7XG  H23  C23  H22  107.65  3.000
 7XG  H24  C23  N30  109.71  3.000
 7XG  H23  C23  N30  111.10  3.000
 7XG  H22  C23  N30  112.94  3.000
 7XG  H26  C24  H25  106.01  3.000
 7XG  H26  C24  N28  107.75  3.000
 7XG  H25  C24  N28  111.67  3.000
 7XG  H26  C24  C14  108.95  3.000
 7XG  H25  C24  C14  110.89  3.000
 7XG  N28  C24  C14  111.34  3.000
 7XG  N27  N26  C8   105.24  3.000
 7XG  N26  N27  C25  120.02  3.000
 7XG  C25  N27  C9   127.12  3.000
 7XG  N26  N27  C9   112.53  3.000
 7XG  C24  N28  C18  113.83  3.000
 7XG  C18  N28  C17  104.27  3.000
 7XG  C24  N28  C17  115.49  3.000
 7XG  H31  N29  H30  117.27  3.000
 7XG  H31  N29  C16  120.46  3.000
 7XG  H30  N29  C16  122.14  3.000
 7XG  C23  N30  C22  109.50  3.000
 7XG  C23  N30  C20  111.37  3.000
 7XG  C22  N30  C20  111.67  3.000
 7XG  H28  C25  H27  107.23  3.000
 7XG  H28  C25  N27  108.92  3.000
 7XG  H27  C25  N27  109.03  3.000
 7XG  H28  C25  C16  111.31  3.000
 7XG  H27  C25  C16  108.78  3.000
 7XG  N27  C25  C16  111.46  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
 7XG  CONST_01  C14  C15  C7   C1      0.00   0.0  0
 7XG  CONST_02  C14  C13  C6   C1      0.00   0.0  0
 7XG  CONST_03  C5   C12  C4   C2      0.00   0.0  0
 7XG  CONST_04  C5   C3   C10  C2      0.00   0.0  0
 7XG  CONST_05  C9   C11  C10  C2    180.00   0.0  0
 7XG  CONST_06  C8   C11  C10  C2      0.00   0.0  0
 7XG  CONST_07  C4   C12  C5   C3      0.00   0.0  0
 7XG  CONST_08  C4   C2   C10  C3      0.00   0.0  0
 7XG  CONST_09  C9   C11  C10  C3      0.00   0.0  0
 7XG  CONST_10  C8   C11  C10  C3    180.00   0.0  0
 7XG  CONST_11  C11  C10  C2   C4    180.00   0.0  0
 7XG  CONST_12  C11  C10  C3   C5    180.00   0.0  0
 7XG  CONST_13  C15  C7   C1   C6      0.00   0.0  0
 7XG  CONST_14  C15  C14  C13  C6      0.00   0.0  0
 7XG  CONST_15  C13  C14  C15  C7      0.00   0.0  0
 7XG  CONST_16  C13  C6   C1   C7      0.00   0.0  0
 7XG  CONST_17  N27  C9   C11  C8      0.00   0.0  0
 7XG  CONST_18  C9   N27  N26  C8      0.00   0.0  0
 7XG  CONST_19  N26  C8   C11  C9      0.00   0.0  0
 7XG  CONST_20  C12  C5   C3   C10     0.00   0.0  0
 7XG  CONST_21  C12  C4   C2   C10     0.00   0.0  0
 7XG  CONST_22  N27  C9   C11  C10   180.00   0.0  0
 7XG  CONST_23  N26  C8   C11  C10   180.00   0.0  0
 7XG  CONST_24  N26  N27  C9   C11     0.00   0.0  0
 7XG  CONST_25  N27  N26  C8   C11     0.00   0.0  0
 7XG  CONST_26  C19  C12  C4   C2    180.00   0.0  0
 7XG  CONST_27  C19  C12  C5   C3    180.00   0.0  0
 7XG  CONST_28  F32  C15  C7   C1    180.00   0.0  0
 7XG  CONST_29  C21  C13  C6   C1    180.00   0.0  0
 7XG  CONST_30  C24  C14  C13  C6    180.00   0.0  0
 7XG  CONST_31  C24  C14  C15  C7    180.00   0.0  0
 7XG  CONST_32  C25  N27  N26  C8    180.00   0.0  0
 7XG  CONST_33  C25  N27  C9   C11   180.00   0.0  0
 7XG  CONST_34  F32  C15  C14  C13   180.00   0.0  0
 7XG  CONST_35  C21  C13  C14  C15   180.00   0.0  0
 7XG  CONST_36  H3   C3   C10  C2    180.00   0.0  0
 7XG  CONST_37  H2   C2   C10  C3    180.00   0.0  0
 7XG  CONST_38  H5   C5   C12  C4    180.00   0.0  0
 7XG  CONST_39  H4   C4   C12  C5    180.00   0.0  0
 7XG  CONST_40  H7   C7   C1   C6    180.00   0.0  0
 7XG  CONST_41  H6   C6   C1   C7    180.00   0.0  0
 7XG  CONST_42  H9   C9   C11  C8    180.00   0.0  0
 7XG  CONST_43  H8   C8   C11  C9    180.00   0.0  0
 7XG  CONST_44  H1   C1   C6   C13   180.00   0.0  0
 7XG  CONST_45  H30  N29  C16  C25     0.00   0.0  0
 7XG  CONST_46  H31  N29  C16  C25   180.00   0.0  0
 7XG  Var_01    C20  C18  N28  C17   -45.78  30.0  1
 7XG  Var_02    C19  C17  N28  C18    44.99  30.0  1
 7XG  Var_03    N28  C24  C14  C13    74.08  30.0  2
 7XG  Var_04    C18  N28  C24  C14  -172.61  30.0  3
 7XG  Var_05    C16  C25  N27  C9     89.03  30.0  2
 7XG  Var_06    H16  C21  C13  C6    123.91  30.0  2
 7XG  Var_07    O31  C16  C25  N27   -16.85  30.0  3
 7XG  Var_08    H19  C22  N30  C20    61.36  30.0  3
 7XG  Var_09    H22  C23  N30  C20   -59.14  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
 7XG  chir_01  C19  C20  C17  C12  positiv
 7XG  chir_02  C20  N30  C18  C19  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
 7XG  plan-1  C8   0.020
 7XG  plan-1  C9   0.020
 7XG  plan-1  C10  0.020
 7XG  plan-1  C11  0.020
 7XG  plan-1  N26  0.020
 7XG  plan-1  N27  0.020
 7XG  plan-1  H8   0.020
 7XG  plan-1  H9   0.020
 7XG  plan-1  C25  0.020
 7XG  plan-2  C1   0.020
 7XG  plan-2  C6   0.020
 7XG  plan-2  C7   0.020
 7XG  plan-2  C13  0.020
 7XG  plan-2  C14  0.020
 7XG  plan-2  C15  0.020
 7XG  plan-2  C21  0.020
 7XG  plan-2  C24  0.020
 7XG  plan-2  F32  0.020
 7XG  plan-2  H1   0.020
 7XG  plan-2  H6   0.020
 7XG  plan-2  H7   0.020
 7XG  plan-3  C2   0.020
 7XG  plan-3  C3   0.020
 7XG  plan-3  C4   0.020
 7XG  plan-3  C5   0.020
 7XG  plan-3  C10  0.020
 7XG  plan-3  C11  0.020
 7XG  plan-3  C12  0.020
 7XG  plan-3  C19  0.020
 7XG  plan-3  H2   0.020
 7XG  plan-3  H3   0.020
 7XG  plan-3  H4   0.020
 7XG  plan-3  H5   0.020
 7XG  plan-4  C16  0.020
 7XG  plan-4  N29  0.020
 7XG  plan-4  O31  0.020
 7XG  plan-4  H30  0.020
 7XG  plan-4  H31  0.020
 7XG  plan-4  C25  0.020

