# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 05:57:20 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: [(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45
#
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
 073  073  '[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid'  ligand  69  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_073
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
 073  O71   O  O      0  -0.445   7.4631   1.5233  -0.2011
 073  C65   C  C      0   0.599   6.7212   1.0415   0.6208
 073  O66   O  O2     0  -0.455   7.1214   0.6091   1.8042
 073  C67   C  CH3    0  -0.423   8.5111   0.7187   2.1127
 073  C58   C  CR6    0  -0.093   5.2609   0.8703   0.4116
 073  C57   C  CR16   0  -0.243   4.7054   1.3171  -0.7858
 073  C56   C  CR16   0  -0.256   3.3521   1.1766  -1.0243
 073  C59   C  CR16   0  -0.248   4.4324   0.2790   1.3589
 073  C60   C  CR16   0  -0.288   3.0743   0.1388   1.1129
 073  C55   C  CR6    0   0.106   2.5152   0.5868  -0.0779
 073  C11   C  CT     0   0.046   1.0386   0.3994  -0.4096
 073  N12   N  NR5    0  -0.404   0.5535   1.6642  -0.9701
 073  N23   N  N      0  -0.046  -0.1902   1.7049  -2.0724
 073  N22   N  N      0  -0.308  -0.5698   2.8997  -2.3050
 073  C18   C  CR56   0   0.125  -0.0788   3.7047  -1.3178
 073  C17   C  CR16   0  -0.292  -0.2181   5.0807  -1.1081
 073  C19   C  CR56   0   0.356   0.6548   2.9107  -0.4345
 073  C20   C  CR16   0  -0.265   1.2776   3.4441   0.6987
 073  C21   C  CR16   0  -0.263   1.1291   4.7992   0.8936
 073  C16   C  CR16   0  -0.267   0.3933   5.6105   0.0043
 073  C13   C  CH2    0  -0.552   0.1872   0.0657   0.8396
 073  C2    C  CR6    0   0.163  -1.2920   0.0270   0.5771
 073  C3    C  CR16   0  -0.306  -1.9366  -1.1765   0.3129
 073  C4    C  CR16   0  -0.299  -3.2955  -1.2236   0.0349
 073  C5    C  CR6    0  -0.052  -4.0504  -0.0571   0.0132
 073  C28   C  CT     0   0.450  -5.5160  -0.0675  -0.2849
 073  F30   F  F      0  -0.383  -5.7681   0.9112  -1.2331
 073  P31   P  P      0   1.102  -6.6431   0.1740   1.2103
 073  O34   O  OP    -1  -0.878  -6.2123  -0.9524   2.1424
 073  O33   O  O      0  -0.888  -8.0466   0.0315   0.6262
 073  O32   O  OP    -1  -0.875  -6.2875   1.5819   1.6806
 073  F29   F  F      0  -0.376  -5.8304  -1.2498  -0.9265
 073  C6    C  CR16   0  -0.264  -3.4201   1.1483   0.3164
 073  C1    C  CR16   0  -0.300  -2.0644   1.1869   0.5960
 073  C37   C  CH2    0  -0.500   0.9149  -0.7075  -1.4826
 073  C38   C  C1     0  -0.194   1.6013  -1.9753  -1.0897
 073  C41   C  C1     0  -0.303   0.9947  -3.1614  -1.0277
 073  C43   C  CR6    0   0.157   1.6159  -4.4514  -0.7124
 073  C49   C  CR16   0  -0.329   2.9720  -4.5974  -0.4022
 073  C48   C  CR16   0  -0.233   3.5034  -5.8447  -0.1201
 073  C47   C  CR16   0  -0.270   2.6951  -6.9768  -0.1396
 073  C46   C  CR16   0  -0.241   1.3476  -6.8473  -0.4433
 073  C45   C  CR16   0  -0.317   0.8164  -5.5965  -0.7250
 073  H671  H  HCH3   0   0.255   8.6242   0.3233   3.1176
 073  H672  H  HCH3   0   0.242   9.1179   0.1332   1.4226
 073  H673  H  HCH3   0   0.241   8.8418   1.7566   2.0921
 073  H57   H  HCR6   0   0.266   5.3311   1.7796  -1.5371
 073  H56   H  HCR6   0   0.264   2.9501   1.5341  -1.9638
 073  H59   H  HCR6   0   0.269   4.8284  -0.0827   2.2973
 073  H60   H  HCR6   0   0.273   2.4667  -0.3316   1.8728
 073  H17   H  HCR6   0   0.273  -0.7865   5.6957  -1.7927
 073  H20   H  HCR6   0   0.279   1.8452   2.8406   1.3924
 073  H21   H  HCR6   0   0.269   1.5920   5.2577   1.7572
 073  H16   H  HCR6   0   0.265   0.3105   6.6693   0.2095
 073  H131  H  HCH2   0   0.277   0.5107  -0.9044   1.2218
 073  H132  H  HCH2   0   0.275   0.4017   0.7975   1.6233
 073  H3    H  HCR6   0   0.245  -1.3664  -2.0972   0.3329
 073  H4    H  HCR6   0   0.248  -3.7528  -2.1820  -0.1675
 073  H6    H  HCR6   0   0.247  -3.9973   2.0613   0.3513
 073  H1    H  HCR6   0   0.242  -1.6102   2.1366   0.8521
 073  H371  H  HCH2   0   0.280  -0.1367  -0.8970  -1.7006
 073  H372  H  HCH2   0   0.273   1.3678  -0.3403  -2.4087
 073  H38   H  H      0   0.257   2.6668  -1.9008  -0.8974
 073  H41   H  H      0   0.242  -0.0697  -3.2105  -1.2432
 073  H49   H  HCR6   0   0.247   3.6262  -3.7351  -0.3795
 073  H48   H  HCR6   0   0.258   4.5560  -5.9357   0.1150
 073  H47   H  HCR6   0   0.257   3.1149  -7.9494   0.0807
 073  H46   H  HCR6   0   0.257   0.7066  -7.7191  -0.4632
 073  H45   H  HCR6   0   0.254  -0.2374  -5.5031  -0.9604

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
 073  O71  C65   double    1.208  0.020  1.208
 073  C65  O66   single    1.322  0.020  1.322
 073  C65  C58   single    1.485  0.020  1.485
 073  O66  C67   single    1.428  0.020  1.428
 073  C67  H671  single    0.970  0.020  1.090
 073  C67  H672  single    0.970  0.020  1.090
 073  C67  H673  single    0.970  0.020  1.090
 073  C58  C57   aromatic  1.394  0.020  1.394
 073  C58  C59   aromatic  1.390  0.020  1.390
 073  C57  C56   aromatic  1.381  0.020  1.381
 073  C57  H57   single    0.930  0.020  1.080
 073  C56  C55   aromatic  1.394  0.020  1.394
 073  C56  H56   single    0.930  0.020  1.080
 073  C59  C60   aromatic  1.387  0.020  1.387
 073  C59  H59   single    0.930  0.020  1.080
 073  C60  C55   aromatic  1.390  0.020  1.390
 073  C60  H60   single    0.930  0.020  1.080
 073  C55  C11   single    1.525  0.020  1.525
 073  C11  N12   single    1.466  0.020  1.466
 073  C11  C13   single    1.548  0.020  1.548
 073  C11  C37   single    1.547  0.020  1.547
 073  N12  N23   aromatic  1.330  0.020  1.330
 073  N12  C19   aromatic  1.360  0.020  1.360
 073  N23  N22   aromatic  1.275  0.020  1.275
 073  N22  C18   aromatic  1.365  0.020  1.365
 073  C18  C17   aromatic  1.399  0.020  1.399
 073  C18  C19   aromatic  1.396  0.020  1.396
 073  C17  C16   aromatic  1.375  0.020  1.375
 073  C17  H17   single    0.930  0.020  1.080
 073  C19  C20   aromatic  1.399  0.020  1.399
 073  C20  C21   aromatic  1.377  0.020  1.377
 073  C20  H20   single    0.930  0.020  1.080
 073  C21  C16   aromatic  1.411  0.020  1.411
 073  C21  H21   single    0.930  0.020  1.080
 073  C16  H16   single    0.930  0.020  1.080
 073  C13  C2    single    1.503  0.020  1.503
 073  C13  H131  single    0.970  0.020  1.090
 073  C13  H132  single    0.970  0.020  1.090
 073  C2   C3    aromatic  1.391  0.020  1.391
 073  C2   C1    aromatic  1.394  0.020  1.394
 073  C3   C4    aromatic  1.388  0.020  1.388
 073  C3   H3    single    0.930  0.020  1.080
 073  C4   C5    aromatic  1.390  0.020  1.390
 073  C4   H4    single    0.930  0.020  1.080
 073  C5   C28   single    1.496  0.020  1.496
 073  C5   C6    aromatic  1.394  0.020  1.394
 073  C28  F30   single    1.386  0.020  1.386
 073  C28  P31   single    1.888  0.020  1.888
 073  C28  F29   single    1.381  0.020  1.381
 073  P31  O34   deloc     1.524  0.020  1.524
 073  P31  O33   deloc     1.527  0.020  1.527
 073  P31  O32   deloc     1.526  0.020  1.526
 073  C6   C1    aromatic  1.385  0.020  1.385
 073  C6   H6    single    0.930  0.020  1.080
 073  C1   H1    single    0.930  0.020  1.080
 073  C37  C38   single    1.494  0.020  1.494
 073  C37  H371  single    0.970  0.020  1.090
 073  C37  H372  single    0.970  0.020  1.090
 073  C38  C41   double    1.334  0.020  1.334
 073  C38  H38   single    0.930  0.020  1.080
 073  C41  C43   single    1.466  0.020  1.466
 073  C41  H41   single    0.930  0.020  1.080
 073  C43  C49   aromatic  1.399  0.020  1.399
 073  C43  C45   aromatic  1.397  0.020  1.397
 073  C49  C48   aromatic  1.385  0.020  1.385
 073  C49  H49   single    0.930  0.020  1.080
 073  C48  C47   aromatic  1.391  0.020  1.391
 073  C48  H48   single    0.930  0.020  1.080
 073  C47  C46   aromatic  1.387  0.020  1.387
 073  C47  H47   single    0.930  0.020  1.080
 073  C46  C45   aromatic  1.388  0.020  1.388
 073  C46  H46   single    0.930  0.020  1.080
 073  C45  H45   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
 073  C58   C65  O66   112.71  3.000
 073  C58   C65  O71   123.66  3.000
 073  O66   C65  O71   123.63  3.000
 073  C67   O66  C65   117.58  3.000
 073  H673  C67  H672  109.32  3.000
 073  H673  C67  H671  109.44  3.000
 073  H672  C67  H671  109.42  3.000
 073  H673  C67  O66   111.37  3.000
 073  H672  C67  O66   111.34  3.000
 073  H671  C67  O66   105.87  3.000
 073  C59   C58  C57   118.96  3.000
 073  C59   C58  C65   122.61  3.000
 073  C57   C58  C65   118.43  3.000
 073  H57   C57  C56   119.36  3.000
 073  H57   C57  C58   120.22  3.000
 073  C56   C57  C58   120.41  3.000
 073  H56   C56  C55   120.39  3.000
 073  H56   C56  C57   118.68  3.000
 073  C55   C56  C57   120.93  3.000
 073  H59   C59  C60   118.61  3.000
 073  H59   C59  C58   121.03  3.000
 073  C60   C59  C58   120.36  3.000
 073  H60   C60  C55   121.10  3.000
 073  H60   C60  C59   118.02  3.000
 073  C55   C60  C59   120.88  3.000
 073  C11   C55  C60   122.43  3.000
 073  C11   C55  C56   119.05  3.000
 073  C60   C55  C56   118.46  3.000
 073  C37   C11  C13   111.20  3.000
 073  C37   C11  N12   109.01  3.000
 073  C13   C11  N12   108.21  3.000
 073  C37   C11  C55   108.44  3.000
 073  C13   C11  C55   112.55  3.000
 073  N12   C11  C55   107.31  3.000
 073  C19   N12  N23   109.86  3.000
 073  C19   N12  C11   127.97  3.000
 073  N23   N12  C11   121.88  3.000
 073  N22   N23  N12   110.26  3.000
 073  C18   N22  N23   108.27  3.000
 073  C19   C18  C17   121.13  3.000
 073  C19   C18  N22   108.13  3.000
 073  C17   C18  N22   130.74  3.000
 073  H17   C17  C16   121.77  3.000
 073  H17   C17  C18   121.11  3.000
 073  C16   C17  C18   117.12  3.000
 073  C20   C19  C18   121.98  3.000
 073  C20   C19  N12   134.55  3.000
 073  C18   C19  N12   103.47  3.000
 073  H20   C20  C21   121.02  3.000
 073  H20   C20  C19   122.75  3.000
 073  C21   C20  C19   116.23  3.000
 073  H21   C21  C16   118.86  3.000
 073  H21   C21  C20   118.94  3.000
 073  C16   C21  C20   122.20  3.000
 073  H16   C16  C21   118.89  3.000
 073  H16   C16  C17   119.77  3.000
 073  C21   C16  C17   121.34  3.000
 073  H132  C13  H131  106.60  3.000
 073  H132  C13  C2    109.60  3.000
 073  H131  C13  C2    109.27  3.000
 073  H132  C13  C11   109.03  3.000
 073  H131  C13  C11   108.13  3.000
 073  C2    C13  C11   113.94  3.000
 073  C1    C2   C3    117.78  3.000
 073  C1    C2   C13   121.45  3.000
 073  C3    C2   C13   120.77  3.000
 073  H3    C3   C4    119.36  3.000
 073  H3    C3   C2    119.22  3.000
 073  C4    C3   C2    121.42  3.000
 073  H4    C4   C5    120.76  3.000
 073  H4    C4   C3    118.80  3.000
 073  C5    C4   C3    120.44  3.000
 073  C6    C5   C28   119.51  3.000
 073  C6    C5   C4    118.48  3.000
 073  C28   C5   C4    121.98  3.000
 073  F29   C28  P31   109.97  3.000
 073  F29   C28  F30   104.20  3.000
 073  P31   C28  F30   110.06  3.000
 073  F29   C28  C5    108.76  3.000
 073  P31   C28  C5    115.23  3.000
 073  F30   C28  C5    108.04  3.000
 073  O32   P31  O33   114.71  3.000
 073  O32   P31  O34   115.30  3.000
 073  O33   P31  O34   115.14  3.000
 073  O32   P31  C28   102.88  3.000
 073  O33   P31  C28   103.52  3.000
 073  O34   P31  C28   102.77  3.000
 073  H6    C6   C1    119.52  3.000
 073  H6    C6   C5    119.75  3.000
 073  C1    C6   C5    120.72  3.000
 073  H1    C1   C6    118.86  3.000
 073  H1    C1   C2    120.02  3.000
 073  C6    C1   C2    121.11  3.000
 073  H372  C37  H371  106.75  3.000
 073  H372  C37  C38   108.49  3.000
 073  H371  C37  C38   110.37  3.000
 073  H372  C37  C11   108.29  3.000
 073  H371  C37  C11   109.89  3.000
 073  C38   C37  C11   112.84  3.000
 073  H38   C38  C41   119.96  3.000
 073  H38   C38  C37   116.06  3.000
 073  C41   C38  C37   123.91  3.000
 073  H41   C41  C43   114.69  3.000
 073  H41   C41  C38   118.45  3.000
 073  C43   C41  C38   126.85  3.000
 073  C45   C43  C49   118.12  3.000
 073  C45   C43  C41   118.49  3.000
 073  C49   C43  C41   123.39  3.000
 073  H49   C49  C48   118.77  3.000
 073  H49   C49  C43   120.48  3.000
 073  C48   C49  C43   120.75  3.000
 073  H48   C48  C47   119.98  3.000
 073  H48   C48  C49   119.55  3.000
 073  C47   C48  C49   120.47  3.000
 073  H47   C47  C46   120.35  3.000
 073  H47   C47  C48   120.21  3.000
 073  C46   C47  C48   119.44  3.000
 073  H46   C46  C45   119.71  3.000
 073  H46   C46  C47   120.27  3.000
 073  C45   C46  C47   120.02  3.000
 073  H45   C45  C46   119.60  3.000
 073  H45   C45  C43   119.20  3.000
 073  C46   C45  C43   121.20  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
 073  CONST_01  C55   C56  C57  C58     0.00   0.0  0
 073  CONST_02  C55   C60  C59  C58     0.00   0.0  0
 073  CONST_03  C60   C59  C58  C57     0.00   0.0  0
 073  CONST_04  C60   C55  C56  C57     0.00   0.0  0
 073  CONST_05  C59   C58  C57  C56     0.00   0.0  0
 073  CONST_06  C59   C60  C55  C56     0.00   0.0  0
 073  CONST_07  C18   N22  N23  N12     0.00   0.0  0
 073  CONST_08  N22   C18  C19  N12     0.00   0.0  0
 073  CONST_09  C17   C18  C19  N12   180.00   0.0  0
 073  CONST_10  C21   C20  C19  N12   180.00   0.0  0
 073  CONST_11  C18   C19  N12  N23     0.00   0.0  0
 073  CONST_12  C20   C19  N12  N23   180.00   0.0  0
 073  CONST_13  C17   C18  N22  N23   180.00   0.0  0
 073  CONST_14  C19   C18  N22  N23     0.00   0.0  0
 073  CONST_15  C19   N12  N23  N22     0.00   0.0  0
 073  CONST_16  C16   C17  C18  N22   180.00   0.0  0
 073  CONST_17  C20   C19  C18  N22   180.00   0.0  0
 073  CONST_18  C21   C16  C17  C18     0.00   0.0  0
 073  CONST_19  C21   C20  C19  C18     0.00   0.0  0
 073  CONST_20  C20   C19  C18  C17     0.00   0.0  0
 073  CONST_21  C20   C21  C16  C17     0.00   0.0  0
 073  CONST_22  C16   C17  C18  C19     0.00   0.0  0
 073  CONST_23  C16   C21  C20  C19     0.00   0.0  0
 073  CONST_24  C5    C4   C3   C2      0.00   0.0  0
 073  CONST_25  C5    C6   C1   C2      0.00   0.0  0
 073  CONST_26  C6    C1   C2   C3      0.00   0.0  0
 073  CONST_27  C6    C5   C4   C3      0.00   0.0  0
 073  CONST_28  C1    C2   C3   C4      0.00   0.0  0
 073  CONST_29  C1    C6   C5   C4      0.00   0.0  0
 073  CONST_30  C47   C48  C49  C43     0.00   0.0  0
 073  CONST_31  C47   C46  C45  C43     0.00   0.0  0
 073  CONST_32  C46   C45  C43  C49     0.00   0.0  0
 073  CONST_33  C46   C47  C48  C49     0.00   0.0  0
 073  CONST_34  C45   C43  C49  C48     0.00   0.0  0
 073  CONST_35  C45   C46  C47  C48     0.00   0.0  0
 073  CONST_36  C56   C57  C58  C65   180.00   0.0  0
 073  CONST_37  C60   C59  C58  C65   180.00   0.0  0
 073  CONST_38  C11   C55  C56  C57   180.00   0.0  0
 073  CONST_39  C11   C55  C60  C59   180.00   0.0  0
 073  CONST_40  N22   N23  N12  C11   180.00   0.0  0
 073  CONST_41  C18   C19  N12  C11   180.00   0.0  0
 073  CONST_42  C20   C19  N12  C11     0.00   0.0  0
 073  CONST_43  C4    C3   C2   C13   180.00   0.0  0
 073  CONST_44  C6    C1   C2   C13   180.00   0.0  0
 073  CONST_45  C28   C5   C4   C3    180.00   0.0  0
 073  CONST_46  C1    C6   C5   C28   180.00   0.0  0
 073  CONST_47  C48   C49  C43  C41   180.00   0.0  0
 073  CONST_48  C46   C45  C43  C41   180.00   0.0  0
 073  CONST_49  H56   C56  C57  C58   180.00   0.0  0
 073  CONST_50  H60   C60  C59  C58   180.00   0.0  0
 073  CONST_51  H59   C59  C58  C57   180.00   0.0  0
 073  CONST_52  H57   C57  C58  C59   180.00   0.0  0
 073  CONST_53  H20   C20  C19  N12     0.00   0.0  0
 073  CONST_54  H17   C17  C18  N22     0.00   0.0  0
 073  CONST_55  H16   C16  C17  C18   180.00   0.0  0
 073  CONST_56  H21   C21  C16  C17   180.00   0.0  0
 073  CONST_57  H4    C4   C3   C2    180.00   0.0  0
 073  CONST_58  H6    C6   C1   C2    180.00   0.0  0
 073  CONST_59  H1    C1   C2   C3    180.00   0.0  0
 073  CONST_60  H3    C3   C4   C5    180.00   0.0  0
 073  CONST_61  H48   C48  C49  C43   180.00   0.0  0
 073  CONST_62  H46   C46  C45  C43   180.00   0.0  0
 073  CONST_63  H45   C45  C43  C49   180.00   0.0  0
 073  CONST_64  H47   C47  C48  C49   180.00   0.0  0
 073  CONST_65  H49   C49  C48  C47   180.00   0.0  0
 073  Var_01    C57   C58  C65  O71    -1.55  30.0  2
 073  Var_02    C3    C2   C13  C11    95.89  30.0  2
 073  Var_03    F30   C28  C5   C4   -131.87  30.0  2
 073  Var_04    C49   C43  C41  C38     1.23  30.0  2
 073  Var_05    C43   C41  C38  C37   176.93   0.0  2
 073  Var_06    C58   C65  O66  C67   179.72  30.0  1
 073  Var_07    O34   P31  C28  C5    -56.42  30.0  3
 073  Var_08    C41   C38  C37  C11   123.67  30.0  3
 073  Var_09    H671  C67  O66  C65   179.45  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
 073  chir_01  C11  N12  C55  C37  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
 073  plan-1  C65  0.020
 073  plan-1  C58  0.020
 073  plan-1  C57  0.020
 073  plan-1  C56  0.020
 073  plan-1  C59  0.020
 073  plan-1  C60  0.020
 073  plan-1  C55  0.020
 073  plan-1  C11  0.020
 073  plan-1  H57  0.020
 073  plan-1  H56  0.020
 073  plan-1  H59  0.020
 073  plan-1  H60  0.020
 073  plan-2  C13  0.020
 073  plan-2  C2   0.020
 073  plan-2  C3   0.020
 073  plan-2  C4   0.020
 073  plan-2  C5   0.020
 073  plan-2  C28  0.020
 073  plan-2  C6   0.020
 073  plan-2  C1   0.020
 073  plan-2  H3   0.020
 073  plan-2  H4   0.020
 073  plan-2  H6   0.020
 073  plan-2  H1   0.020
 073  plan-3  C41  0.020
 073  plan-3  C43  0.020
 073  plan-3  C49  0.020
 073  plan-3  C48  0.020
 073  plan-3  C47  0.020
 073  plan-3  C46  0.020
 073  plan-3  C45  0.020
 073  plan-3  H49  0.020
 073  plan-3  H48  0.020
 073  plan-3  H47  0.020
 073  plan-3  H46  0.020
 073  plan-3  H45  0.020
 073  plan-4  C11  0.020
 073  plan-4  N12  0.020
 073  plan-4  N23  0.020
 073  plan-4  N22  0.020
 073  plan-4  C18  0.020
 073  plan-4  C17  0.020
 073  plan-4  C19  0.020
 073  plan-4  C20  0.020
 073  plan-4  C21  0.020
 073  plan-4  C16  0.020
 073  plan-4  H17  0.020
 073  plan-4  H20  0.020
 073  plan-4  H21  0.020
 073  plan-4  H16  0.020
 073  plan-5  O71  0.020
 073  plan-5  C65  0.020
 073  plan-5  O66  0.020
 073  plan-5  C58  0.020
 073  plan-6  C37  0.020
 073  plan-6  C38  0.020
 073  plan-6  C41  0.020
 073  plan-6  C43  0.020
 073  plan-6  H38  0.020
 073  plan-6  H41  0.020

