# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 00:44:04 2021
#   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  71  43  .  2021-08-03  2022-11-17
;
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   7.1686  48.6213  12.7308
 073  C65   C  C     0   0.599   8.0484  47.9868  13.2611
 073  O66   O  O2    0  -0.455   9.3342  48.2617  13.1258
 073  C67   C  CH3   0  -0.423   9.6899  49.3692  12.2978
 073  C58   C  CR6   0  -0.091   7.8021  46.8119  14.1358
 073  C57   C  CR16  0  -0.245   6.4832  46.4429  14.3939
 073  C56   C  CR16  0  -0.257   6.2071  45.3518  15.1947
 073  C59   C  CR16  0  -0.249   8.8328  46.0690  14.7005
 073  C60   C  CR16  0  -0.276   8.5491  44.9726  15.5011
 073  C55   C  CR6   0   0.120   7.2363  44.5968  15.7561
 073  C11   C  CT    0   0.029   6.8870  43.4261  16.6667
 073  N12   N  NR5   0  -0.415   5.8134  42.6692  16.0088
 073  N23   N  N     0  -0.053   4.6988  42.3176  16.6469
 073  N22   N  N     0  -0.305   3.9661  41.5986  15.8906
 073  C18   C  CR56  0   0.120   4.6046  41.4460  14.6939
 073  C17   C  CR16  0  -0.291   4.2252  40.7535  13.5390
 073  C19   C  CR56  0   0.374   5.8155  42.1385  14.7556
 073  C20   C  CR16  0  -0.268   6.6998  42.1830  13.6728
 073  C21   C  CR16  0  -0.262   6.3132  41.4962  12.5437
 073  C16   C  CR16  0  -0.266   5.0944  40.7883  12.4740
 073  C13   C  CH2   0  -0.521   6.3586  43.9670  18.0201
 073  C2    C  CR6   0   0.141   7.3905  44.7546  18.7801
 073  C3    C  CR16  0  -0.301   8.0949  44.1643  19.8261
 073  C4    C  CR16  0  -0.269   9.0608  44.8656  20.5293
 073  C5    C  CR6   0  -0.139   9.3418  46.1846  20.1911
 073  C28   C  CT    0   0.552  10.3705  46.9526  20.9592
 073  F30   F  F     0  -0.331  11.3833  46.1365  21.3615
 073  P31   P  P     0   1.311   9.6469  47.7272  22.4809
 073  O34   O  OH1   0  -0.734   8.5866  48.7694  21.8927
 073  O33   O  O     0  -0.682   9.1288  46.7247  23.4344
 073  O32   O  OH1   0  -0.736  10.8529  48.6574  22.9390
 073  F29   F  F     0  -0.328  10.9258  47.9230  20.1860
 073  C6    C  CR16  0  -0.265   8.6198  46.8001  19.1740
 073  C1    C  CR16  0  -0.271   7.6556  46.0886  18.4788
 073  C37   C  CH2   0  -0.523   8.0764  42.4676  16.8815
 073  C38   C  C1    0  -0.181   7.7249  41.2287  17.6398
 073  C41   C  C1    0  -0.311   8.3909  40.8122  18.7175
 073  C43   C  CR6   0   0.158   8.1375  39.5920  19.4894
 073  C49   C  CR16  0  -0.325   7.2629  38.5869  19.0652
 073  C48   C  CR16  0  -0.234   7.0495  37.4597  19.8411
 073  C47   C  CR16  0  -0.268   7.7079  37.3072  21.0570
 073  C46   C  CR16  0  -0.241   8.5845  38.2931  21.4872
 073  C45   C  CR16  0  -0.317   8.7977  39.4217  20.7084
 073  H671  H  HCH3  0   0.242   9.2578  50.2980  12.6684
 073  H672  H  HCH3  0   0.255  10.7731  49.4330  12.3369
 073  H673  H  HCH3  0   0.242   9.3732  49.2108  11.2674
 073  H57   H  HCR6  0   0.267   5.6667  47.0103  13.9683
 073  H56   H  HCR6  0   0.264   5.1721  45.0937  15.3816
 073  H59   H  HCR6  0   0.269   9.8667  46.3305  14.5254
 073  H60   H  HCR6  0   0.271   9.3784  44.4265  15.9270
 073  H17   H  HCR6  0   0.274   3.2879  40.2156  13.4921
 073  H20   H  HCR6  0   0.279   7.6337  42.7263  13.7004
 073  H21   H  HCR6  0   0.270   6.9641  41.5018  11.6797
 073  H16   H  HCR6  0   0.266   4.8442  40.2664  11.5601
 073  H131  H  HCH2  0   0.284   6.0253  43.1274  18.6307
 073  H132  H  HCH2  0   0.281   5.4824  44.5913  17.8347
 073  H3    H  HCR6  0   0.266   7.8801  43.1400  20.1029
 073  H4    H  HCR6  0   0.272   9.5872  44.3729  21.3354
 073  H34   H  HOH1  0   0.504   7.6681  48.4680  21.9123
 073  H32   H  HOH1  0   0.507  10.7859  48.9930  23.8448
 073  H6    H  HCR6  0   0.270   8.8004  47.8330  18.9094
 073  H1    H  HCR6  0   0.263   7.1018  46.5893  17.6953
 073  H371  H  HCH2  0   0.278   8.8736  43.0028  17.4004
 073  H372  H  HCH2  0   0.279   8.4825  42.1856  15.9038
 073  H38   H  H     0   0.246   6.9078  40.6294  17.2491
 073  H41   H  H     0   0.251   9.2053  41.4280  19.0900
 073  H49   H  HCR6  0   0.247   6.7475  38.6757  18.1171
 073  H48   H  HCR6  0   0.259   6.3699  36.6923  19.4936
 073  H47   H  HCR6  0   0.258   7.5406  36.4247  21.6606
 073  H46   H  HCR6  0   0.258   9.1046  38.1848  22.4301
 073  H45   H  HCR6  0   0.252   9.4836  40.1871  21.0527

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    1.207  0.020  1.207
 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  1.389  0.020  1.389
 073  C60  H60   single    0.930  0.020  1.080
 073  C55  C11   single    1.524  0.020  1.524
 073  C11  N12   single    1.469  0.020  1.469
 073  C11  C13   single    1.550  0.020  1.550
 073  C11  C37   single    1.543  0.020  1.543
 073  N12  N23   aromatic  1.332  0.020  1.332
 073  N12  C19   aromatic  1.361  0.020  1.361
 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    1.504  0.020  1.504
 073  C13  H131  single    0.970  0.020  1.090
 073  C13  H132  single    0.970  0.020  1.090
 073  C2   C3    aromatic  1.392  0.020  1.392
 073  C2   C1    aromatic  1.393  0.020  1.393
 073  C3   C4    aromatic  1.385  0.020  1.385
 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  1.391  0.020  1.391
 073  C28  F30   single    1.361  0.020  1.361
 073  C28  P31   single    1.855  0.020  1.855
 073  C28  F29   single    1.359  0.020  1.359
 073  P31  O34   single    1.599  0.020  1.599
 073  P31  O33   double    1.477  0.020  1.477
 073  P31  O32   single    1.590  0.020  1.590
 073  O34  H34   single    0.850  0.020  0.980
 073  O32  H32   single    0.850  0.020  0.980
 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    1.495  0.020  1.495
 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  1.398  0.020  1.398
 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  1.388  0.020  1.388
 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   123.61  3.000
 073  O66   C65  O71   123.68  3.000
 073  C67   O66  C65   117.58  3.000
 073  H673  C67  H672  109.43  3.000
 073  H673  C67  H671  109.29  3.000
 073  H672  C67  H671  109.47  3.000
 073  H673  C67  O66   111.30  3.000
 073  H672  C67  O66   105.86  3.000
 073  H671  C67  O66   111.42  3.000
 073  C59   C58  C57   119.00  3.000
 073  C59   C58  C65   122.61  3.000
 073  C57   C58  C65   118.39  3.000
 073  H57   C57  C56   119.45  3.000
 073  H57   C57  C58   120.17  3.000
 073  C56   C57  C58   120.37  3.000
 073  H56   C56  C55   120.46  3.000
 073  H56   C56  C57   118.64  3.000
 073  C55   C56  C57   120.90  3.000
 073  H59   C59  C60   118.71  3.000
 073  H59   C59  C58   120.94  3.000
 073  C60   C59  C58   120.35  3.000
 073  H60   C60  C55   121.08  3.000
 073  H60   C60  C59   118.05  3.000
 073  C55   C60  C59   120.87  3.000
 073  C11   C55  C60   122.29  3.000
 073  C11   C55  C56   119.17  3.000
 073  C60   C55  C56   118.50  3.000
 073  C37   C11  C13   110.98  3.000
 073  C37   C11  N12   107.80  3.000
 073  C13   C11  N12   108.76  3.000
 073  C37   C11  C55   112.57  3.000
 073  C13   C11  C55   109.38  3.000
 073  N12   C11  C55   107.20  3.000
 073  C19   N12  N23   109.86  3.000
 073  C19   N12  C11   127.74  3.000
 073  N23   N12  C11   122.22  3.000
 073  N22   N23  N12   110.22  3.000
 073  C18   N22  N23   108.32  3.000
 073  C19   C18  C17   121.14  3.000
 073  C19   C18  N22   108.15  3.000
 073  C17   C18  N22   130.71  3.000
 073  H17   C17  C16   121.78  3.000
 073  H17   C17  C18   121.13  3.000
 073  C16   C17  C18   117.09  3.000
 073  C20   C19  C18   121.99  3.000
 073  C20   C19  N12   134.55  3.000
 073  C18   C19  N12   103.46  3.000
 073  H20   C20  C21   120.95  3.000
 073  H20   C20  C19   122.85  3.000
 073  C21   C20  C19   116.20  3.000
 073  H21   C21  C16   118.87  3.000
 073  H21   C21  C20   118.91  3.000
 073  C16   C21  C20   122.22  3.000
 073  H16   C16  C21   118.91  3.000
 073  H16   C16  C17   119.73  3.000
 073  C21   C16  C17   121.36  3.000
 073  H132  C13  H131  106.87  3.000
 073  H132  C13  C2    109.70  3.000
 073  H131  C13  C2    109.27  3.000
 073  H132  C13  C11   108.95  3.000
 073  H131  C13  C11   108.92  3.000
 073  C2    C13  C11   112.95  3.000
 073  C1    C2   C3    118.18  3.000
 073  C1    C2   C13   121.51  3.000
 073  C3    C2   C13   120.30  3.000
 073  H3    C3   C4    119.17  3.000
 073  H3    C3   C2    119.53  3.000
 073  C4    C3   C2    121.29  3.000
 073  H4    C4   C5    121.00  3.000
 073  H4    C4   C3    119.15  3.000
 073  C5    C4   C3    119.84  3.000
 073  C6    C5   C28   120.35  3.000
 073  C6    C5   C4    119.52  3.000
 073  C28   C5   C4    120.07  3.000
 073  F29   C28  P31   109.14  3.000
 073  F29   C28  F30   106.99  3.000
 073  P31   C28  F30   107.35  3.000
 073  F29   C28  C5    110.82  3.000
 073  P31   C28  C5    111.55  3.000
 073  F30   C28  C5    110.83  3.000
 073  O32   P31  O33   118.49  3.000
 073  O32   P31  O34   103.16  3.000
 073  O33   P31  O34   116.57  3.000
 073  O32   P31  C28   100.64  3.000
 073  O33   P31  C28   112.52  3.000
 073  O34   P31  C28   103.25  3.000
 073  H34   O34  P31   114.79  3.000
 073  H32   O32  P31   114.81  3.000
 073  H6    C6   C1    118.94  3.000
 073  H6    C6   C5    120.99  3.000
 073  C1    C6   C5    120.07  3.000
 073  H1    C1   C6    118.81  3.000
 073  H1    C1   C2    120.15  3.000
 073  C6    C1   C2    121.05  3.000
 073  H372  C37  H371  106.25  3.000
 073  H372  C37  C38   109.06  3.000
 073  H371  C37  C38   109.70  3.000
 073  H372  C37  C11   108.75  3.000
 073  H371  C37  C11   108.95  3.000
 073  C38   C37  C11   113.85  3.000
 073  H38   C38  C41   119.61  3.000
 073  H38   C38  C37   116.86  3.000
 073  C41   C38  C37   123.47  3.000
 073  H41   C41  C43   114.88  3.000
 073  H41   C41  C38   118.31  3.000
 073  C43   C41  C38   126.81  3.000
 073  C45   C43  C49   118.21  3.000
 073  C45   C43  C41   118.65  3.000
 073  C49   C43  C41   123.14  3.000
 073  H49   C49  C48   118.95  3.000
 073  H49   C49  C43   120.29  3.000
 073  C48   C49  C43   120.76  3.000
 073  H48   C48  C47   120.01  3.000
 073  H48   C48  C49   119.60  3.000
 073  C47   C48  C49   120.40  3.000
 073  H47   C47  C46   120.27  3.000
 073  H47   C47  C48   120.25  3.000
 073  C46   C47  C48   119.48  3.000
 073  H46   C46  C45   119.77  3.000
 073  H46   C46  C47   120.18  3.000
 073  C45   C46  C47   120.06  3.000
 073  H45   C45  C46   119.56  3.000
 073  H45   C45  C43   119.35  3.000
 073  C46   C45  C43   121.09  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    -2.02  30.0  2
 073  Var_02    C3    C2   C13  C11  -100.05  30.0  2
 073  Var_03    F30   C28  C5   C4     34.28  30.0  2
 073  Var_04    C49   C43  C41  C38     9.79  30.0  2
 073  Var_05    C43   C41  C38  C37  -177.93   0.0  2
 073  Var_06    C58   C65  O66  C67   179.62  30.0  1
 073  Var_07    O34   P31  C28  C5    -64.17  30.0  3
 073  Var_08    C41   C38  C37  C11  -127.90  30.0  3
 073  Var_09    H671  C67  O66  C65    60.01  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

