# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 02:41:29 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
#
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
 213  213  '{4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid'  ligand  76  47  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_213
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
 213  C1    C  CR16  0  -0.262  21.4003  30.5146  50.1012
 213  C2    C  CR16  0  -0.240  22.0204  29.3296  50.4759
 213  C3    C  CR16  0  -0.273  23.1616  29.3590  51.2611
 213  C4    C  CR6   0   0.105  23.7082  30.5702  51.6828
 213  C5    C  CR16  0  -0.290  23.0784  31.7505  51.3071
 213  C6    C  CR16  0  -0.237  21.9328  31.7229  50.5216
 213  C10   C  CR16  0  -0.318  23.4847  32.1254  55.2675
 213  C11   C  CR6   0   0.143  23.2893  30.9616  54.5302
 213  C12   C  CR16  0  -0.266  21.9775  30.5657  54.2746
 213  C13   C  CR16  0  -0.258  20.9010  31.3135  54.7170
 213  C14   C  CR6   0  -0.112  21.1137  32.4897  55.4294
 213  C15   C  CR16  0  -0.258  22.4146  32.8858  55.7138
 213  C20   C  CR16  0  -0.292  28.1396  31.6968  52.3007
 213  C21   C  CR6   0   0.163  27.0620  31.8477  53.1715
 213  C22   C  CR16  0  -0.306  27.3398  31.9228  54.5336
 213  C23   C  CR16  0  -0.289  28.6364  31.8187  55.0106
 213  C24   C  CR6   0   0.073  29.7089  31.6396  54.1381
 213  C25   C  CR16  0  -0.289  29.4369  31.5882  52.7712
 213  C30   C  CT    0   0.057  24.9178  30.5600  52.6079
 213  N31   N  NR5   0  -0.409  25.8562  29.5499  52.1082
 213  C32   C  CH2   0  -0.571  25.6627  31.9218  52.6261
 213  C35   C  CH2   0  -0.531  24.4451  30.1397  54.0265
 213  C40   C  CR16  0  -0.268  27.8229  28.5980  48.6764
 213  C41   C  CR16  0  -0.295  28.0858  28.0044  49.8888
 213  C42   C  CR56  0   0.130  27.3308  28.4320  50.9859
 213  C43   C  CR56  0   0.360  26.3484  29.4142  50.8473
 213  C44   C  CR16  0  -0.262  26.0751  30.0193  49.6160
 213  C45   C  CR16  0  -0.263  26.8307  29.5929  48.5466
 213  N46   N  N     0  -0.308  27.3719  28.0533  52.2963
 213  N47   N  N     0  -0.048  26.5037  28.7334  52.9356
 213  C52   C  CT    0   0.531  19.9548  33.2944  55.9221
 213  F53   F  F     0  -0.332  18.8946  33.1818  55.0754
 213  F54   F  F     0  -0.336  20.2768  34.6192  55.9740
 213  P55   P  P     0   1.315  19.3356  32.8500  57.6174
 213  O56   O  OH1   0  -0.730  19.2134  31.2661  57.5165
 213  O57   O  O     0  -0.687  18.1339  33.6145  58.0112
 213  O58   O  OH1   0  -0.730  20.6385  33.0000  58.5280
 213  C61   C  CR6   0   0.119  31.0898  31.5212  54.6447
 213  C62   C  CR16  0  -0.338  31.5085  32.2620  55.7503
 213  C63   C  CR6   0  -0.232  32.8062  32.1501  56.2344
 213  C64   C  CR16  0  -0.276  33.7122  31.2907  55.6153
 213  C65   C  CR16  0  -0.224  33.3052  30.5533  54.5155
 213  C66   C  CR16  0  -0.308  32.0084  30.6672  54.0352
 213  P71   P  P     0   1.368  33.2690  33.1421  57.6505
 213  O72   O  O     0  -0.705  32.2144  34.0418  58.1797
 213  O73   O  OH1   0  -0.742  34.5853  33.8860  57.1063
 213  O74   O  OH1   0  -0.742  33.7835  32.0206  58.6800
 213  H1    H  HCR6  0   0.257  20.5098  30.4942  49.4866
 213  H2    H  HCR6  0   0.259  21.6154  28.3778  50.1577
 213  H3    H  HCR6  0   0.259  23.6218  28.4210  51.5483
 213  H5    H  HCR6  0   0.263  23.4593  32.7114  51.6244
 213  H6    H  HCR6  0   0.258  21.4580  32.6545  50.2419
 213  H12   H  HCR6  0   0.259  21.7872  29.6564  53.7192
 213  H13   H  HCR6  0   0.265  19.8996  30.9689  54.4986
 213  H15   H  HCR6  0   0.265  22.6147  33.7833  56.2829
 213  H20   H  HCR6  0   0.254  27.9688  31.6792  51.2311
 213  H22   H  HCR6  0   0.260  26.5414  32.0680  55.2492
 213  H23   H  HCR6  0   0.257  28.8047  31.8616  56.0796
 213  H25   H  HCR6  0   0.255  30.2472  31.4896  52.0597
 213  H321  H  HCH2  0   0.279  25.7127  32.3075  51.6056
 213  H322  H  HCH2  0   0.281  25.0682  32.6396  53.1939
 213  H351  H  HCH2  0   0.280  24.1439  29.0914  53.9897
 213  H352  H  HCH2  0   0.281  25.2792  30.1945  54.7271
 213  H40   H  HCR6  0   0.264  28.3858  28.3030  47.8010
 213  H41   H  HCR6  0   0.272  28.8465  27.2429  49.9957
 213  H44   H  HCR6  0   0.280  25.3193  30.7822  49.4967
 213  H45   H  HCR6  0   0.267  26.6587  30.0343  47.5739
 213  H56   H  HOH1  0   0.509  18.3514  30.9153  57.7801
 213  H58   H  HOH1  0   0.506  20.7393  33.8622  58.9538
 213  H62   H  HCR6  0   0.269  30.8191  32.9482  56.2262
 213  H64   H  HCR6  0   0.274  34.7266  31.1912  55.9791
 213  H65   H  HCR6  0   0.269  33.9986  29.8783  54.0322
 213  H66   H  HCR6  0   0.264  31.7059  30.0687  53.1851
 213  H73   H  HOH1  0   0.493  34.9465  34.5486  57.7116
 213  H74   H  HOH1  0   0.493  33.9770  32.3545  59.5672
 213  H10   H  HCR6  0   0.270  24.4851  32.4546  55.5157

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
 213  C1   C2    aromatic  1.389  0.020  1.389
 213  C1   C6    aromatic  1.386  0.020  1.386
 213  C1   H1    single    0.930  0.020  1.080
 213  C2   C3    aromatic  1.386  0.020  1.386
 213  C2   H2    single    0.930  0.020  1.080
 213  C3   C4    aromatic  1.394  0.020  1.394
 213  C3   H3    single    0.930  0.020  1.080
 213  C4   C5    aromatic  1.390  0.020  1.390
 213  C4   C30   single    1.523  0.020  1.523
 213  C5   C6    aromatic  1.389  0.020  1.389
 213  C5   H5    single    0.930  0.020  1.080
 213  C6   H6    single    0.930  0.020  1.080
 213  C10  C11   aromatic  1.392  0.020  1.392
 213  C10  C15   aromatic  1.386  0.020  1.386
 213  C10  H10   single    0.930  0.020  1.080
 213  C11  C12   aromatic  1.394  0.020  1.394
 213  C11  C35   single    1.505  0.020  1.505
 213  C12  C13   aromatic  1.383  0.020  1.383
 213  C12  H12   single    0.930  0.020  1.080
 213  C13  C14   aromatic  1.391  0.020  1.391
 213  C13  H13   single    0.930  0.020  1.080
 213  C14  C15   aromatic  1.389  0.020  1.389
 213  C14  C52   single    1.494  0.020  1.494
 213  C15  H15   single    0.930  0.020  1.080
 213  C20  C21   aromatic  1.394  0.020  1.394
 213  C20  C25   aromatic  1.384  0.020  1.384
 213  C20  H20   single    0.930  0.020  1.080
 213  C21  C22   aromatic  1.392  0.020  1.392
 213  C21  C32   single    1.504  0.020  1.504
 213  C22  C23   aromatic  1.386  0.020  1.386
 213  C22  H22   single    0.930  0.020  1.080
 213  C23  C24   aromatic  1.394  0.020  1.394
 213  C23  H23   single    0.930  0.020  1.080
 213  C24  C25   aromatic  1.395  0.020  1.395
 213  C24  C61   single    1.476  0.020  1.476
 213  C25  H25   single    0.930  0.020  1.080
 213  C30  N31   single    1.467  0.020  1.467
 213  C30  C32   single    1.552  0.020  1.552
 213  C30  C35   single    1.553  0.020  1.553
 213  N31  C43   aromatic  1.360  0.020  1.360
 213  N31  N47   aromatic  1.331  0.020  1.331
 213  C32  H321  single    0.970  0.020  1.090
 213  C32  H322  single    0.970  0.020  1.090
 213  C35  H351  single    0.970  0.020  1.090
 213  C35  H352  single    0.970  0.020  1.090
 213  C40  C41   aromatic  1.375  0.020  1.375
 213  C40  C45   aromatic  1.411  0.020  1.411
 213  C40  H40   single    0.930  0.020  1.080
 213  C41  C42   aromatic  1.399  0.020  1.399
 213  C41  H41   single    0.930  0.020  1.080
 213  C42  C43   aromatic  1.396  0.020  1.396
 213  C42  N46   aromatic  1.365  0.020  1.365
 213  C43  C44   aromatic  1.399  0.020  1.399
 213  C44  C45   aromatic  1.377  0.020  1.377
 213  C44  H44   single    0.930  0.020  1.080
 213  C45  H45   single    0.930  0.020  1.080
 213  N46  N47   aromatic  1.275  0.020  1.275
 213  C52  F53   single    1.361  0.020  1.361
 213  C52  F54   single    1.364  0.020  1.364
 213  C52  P55   single    1.859  0.020  1.859
 213  P55  O56   single    1.592  0.020  1.592
 213  P55  O57   double    1.478  0.020  1.478
 213  P55  O58   single    1.597  0.020  1.597
 213  O56  H56   single    0.850  0.020  0.980
 213  O58  H58   single    0.850  0.020  0.980
 213  C61  C62   aromatic  1.395  0.020  1.395
 213  C61  C66   aromatic  1.394  0.020  1.394
 213  C62  C63   aromatic  1.390  0.020  1.390
 213  C62  H62   single    0.930  0.020  1.080
 213  C63  C64   aromatic  1.394  0.020  1.394
 213  C63  P71   single    1.790  0.020  1.790
 213  C64  C65   aromatic  1.385  0.020  1.385
 213  C64  H64   single    0.930  0.020  1.080
 213  C65  C66   aromatic  1.388  0.020  1.388
 213  C65  H65   single    0.930  0.020  1.080
 213  C66  H66   single    0.930  0.020  1.080
 213  P71  O72   double    1.484  0.020  1.484
 213  P71  O73   single    1.607  0.020  1.607
 213  P71  O74   single    1.607  0.020  1.607
 213  O73  H73   single    0.850  0.020  0.980
 213  O74  H74   single    0.850  0.020  0.980

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
 213  H1    C1   C6    120.33  3.000
 213  H1    C1   C2    120.30  3.000
 213  C6    C1   C2    119.37  3.000
 213  H2    C2   C3    119.57  3.000
 213  H2    C2   C1    120.26  3.000
 213  C3    C2   C1    120.17  3.000
 213  H3    C3   C4    120.35  3.000
 213  H3    C3   C2    118.80  3.000
 213  C4    C3   C2    120.85  3.000
 213  C30   C4   C5    122.00  3.000
 213  C30   C4   C3    119.30  3.000
 213  C5    C4   C3    118.58  3.000
 213  H5    C5   C6    118.30  3.000
 213  H5    C5   C4    121.05  3.000
 213  C6    C5   C4    120.65  3.000
 213  H6    C6   C5    119.39  3.000
 213  H6    C6   C1    120.23  3.000
 213  C5    C6   C1    120.38  3.000
 213  H10   C10  C15   118.22  3.000
 213  H10   C10  C11   120.39  3.000
 213  C15   C10  C11   121.39  3.000
 213  C35   C11  C12   120.41  3.000
 213  C35   C11  C10   121.75  3.000
 213  C12   C11  C10   117.83  3.000
 213  H12   C12  C13   118.77  3.000
 213  H12   C12  C11   119.88  3.000
 213  C13   C12  C11   121.34  3.000
 213  H13   C13  C14   120.95  3.000
 213  H13   C13  C12   118.93  3.000
 213  C14   C13  C12   120.11  3.000
 213  C52   C14  C15   120.34  3.000
 213  C52   C14  C13   120.36  3.000
 213  C15   C14  C13   119.27  3.000
 213  H15   C15  C14   121.17  3.000
 213  H15   C15  C10   118.80  3.000
 213  C14   C15  C10   120.03  3.000
 213  H20   C20  C25   118.82  3.000
 213  H20   C20  C21   119.79  3.000
 213  C25   C20  C21   121.38  3.000
 213  C32   C21  C22   122.54  3.000
 213  C32   C21  C20   119.88  3.000
 213  C22   C21  C20   117.58  3.000
 213  H22   C22  C23   118.23  3.000
 213  H22   C22  C21   120.48  3.000
 213  C23   C22  C21   121.30  3.000
 213  H23   C23  C24   120.22  3.000
 213  H23   C23  C22   118.83  3.000
 213  C24   C23  C22   120.94  3.000
 213  C61   C24  C25   121.06  3.000
 213  C61   C24  C23   121.02  3.000
 213  C25   C24  C23   117.91  3.000
 213  H25   C25  C24   120.10  3.000
 213  H25   C25  C20   119.01  3.000
 213  C24   C25  C20   120.86  3.000
 213  C35   C30  C32   111.88  3.000
 213  C35   C30  N31   108.63  3.000
 213  C32   C30  N31   107.53  3.000
 213  C35   C30  C4    108.36  3.000
 213  C32   C30  C4    112.49  3.000
 213  N31   C30  C4    107.81  3.000
 213  N47   N31  C43   109.82  3.000
 213  N47   N31  C30   121.48  3.000
 213  C43   N31  C30   128.03  3.000
 213  H322  C32  H321  106.19  3.000
 213  H322  C32  C30   108.77  3.000
 213  H321  C32  C30   108.71  3.000
 213  H322  C32  C21   110.53  3.000
 213  H321  C32  C21   108.28  3.000
 213  C30   C32  C21   114.05  3.000
 213  H352  C35  H351  106.32  3.000
 213  H352  C35  C30   109.90  3.000
 213  H351  C35  C30   108.25  3.000
 213  H352  C35  C11   110.17  3.000
 213  H351  C35  C11   108.90  3.000
 213  C30   C35  C11   113.05  3.000
 213  H40   C40  C45   118.93  3.000
 213  H40   C40  C41   119.75  3.000
 213  C45   C40  C41   121.32  3.000
 213  H41   C41  C42   121.16  3.000
 213  H41   C41  C40   121.69  3.000
 213  C42   C41  C40   117.15  3.000
 213  N46   C42  C43   108.16  3.000
 213  N46   C42  C41   130.70  3.000
 213  C43   C42  C41   121.14  3.000
 213  C44   C43  C42   121.95  3.000
 213  C44   C43  N31   134.59  3.000
 213  C42   C43  N31   103.46  3.000
 213  H44   C44  C45   121.11  3.000
 213  H44   C44  C43   122.63  3.000
 213  C45   C44  C43   116.25  3.000
 213  H45   C45  C44   118.99  3.000
 213  H45   C45  C40   118.83  3.000
 213  C44   C45  C40   122.19  3.000
 213  N47   N46  C42   108.24  3.000
 213  N46   N47  N31   110.30  3.000
 213  P55   C52  F54   106.02  3.000
 213  P55   C52  F53   106.74  3.000
 213  F54   C52  F53   106.73  3.000
 213  P55   C52  C14   115.48  3.000
 213  F54   C52  C14   110.63  3.000
 213  F53   C52  C14   110.75  3.000
 213  O58   P55  O57   117.59  3.000
 213  O58   P55  O56   101.08  3.000
 213  O57   P55  O56   117.98  3.000
 213  O58   P55  C52   103.06  3.000
 213  O57   P55  C52   112.97  3.000
 213  O56   P55  C52   101.87  3.000
 213  H56   O56  P55   114.33  3.000
 213  H58   O58  P55   114.83  3.000
 213  C66   C61  C62   118.29  3.000
 213  C66   C61  C24   121.03  3.000
 213  C62   C61  C24   120.68  3.000
 213  H62   C62  C63   119.51  3.000
 213  H62   C62  C61   119.58  3.000
 213  C63   C62  C61   120.90  3.000
 213  P71   C63  C64   121.67  3.000
 213  P71   C63  C62   118.20  3.000
 213  C64   C63  C62   120.13  3.000
 213  H64   C64  C65   119.56  3.000
 213  H64   C64  C63   121.11  3.000
 213  C65   C64  C63   119.33  3.000
 213  H65   C65  C66   119.71  3.000
 213  H65   C65  C64   119.90  3.000
 213  C66   C65  C64   120.38  3.000
 213  H66   C66  C65   119.18  3.000
 213  H66   C66  C61   119.84  3.000
 213  C65   C66  C61   120.97  3.000
 213  O74   P71  O73   106.13  3.000
 213  O74   P71  O72   114.98  3.000
 213  O73   P71  O72   114.98  3.000
 213  O74   P71  C63   101.71  3.000
 213  O73   P71  C63   101.56  3.000
 213  O72   P71  C63   115.75  3.000
 213  H73   O73  P71   114.26  3.000
 213  H74   O74  P71   114.25  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
 213  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 213  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 213  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 213  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 213  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 213  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 213  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 213  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 213  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 213  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 213  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 213  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 213  CONST_13  C23  C22  C21  C20    0.00   0.0  0
 213  CONST_14  C23  C24  C25  C20    0.00   0.0  0
 213  CONST_15  C61  C24  C25  C20  180.00   0.0  0
 213  CONST_16  C24  C25  C20  C21    0.00   0.0  0
 213  CONST_17  C24  C23  C22  C21    0.00   0.0  0
 213  CONST_18  C25  C20  C21  C22    0.00   0.0  0
 213  CONST_19  C25  C24  C23  C22    0.00   0.0  0
 213  CONST_20  C61  C24  C23  C22  180.00   0.0  0
 213  CONST_23  C63  C62  C61  C24  180.00   0.0  0
 213  CONST_24  C65  C66  C61  C24  180.00   0.0  0
 213  CONST_27  C41  C42  C43  N31  180.00   0.0  0
 213  CONST_28  N46  C42  C43  N31    0.00   0.0  0
 213  CONST_29  C45  C44  C43  N31  180.00   0.0  0
 213  CONST_30  C42  N46  N47  N31    0.00   0.0  0
 213  CONST_31  C43  C42  C41  C40    0.00   0.0  0
 213  CONST_32  N46  C42  C41  C40  180.00   0.0  0
 213  CONST_33  C43  C44  C45  C40    0.00   0.0  0
 213  CONST_34  C44  C45  C40  C41    0.00   0.0  0
 213  CONST_35  C44  C43  C42  C41    0.00   0.0  0
 213  CONST_36  N47  N46  C42  C41  180.00   0.0  0
 213  CONST_37  C45  C40  C41  C42    0.00   0.0  0
 213  CONST_38  N47  N31  C43  C42    0.00   0.0  0
 213  CONST_39  C45  C44  C43  C42    0.00   0.0  0
 213  CONST_40  N46  N47  N31  C43    0.00   0.0  0
 213  CONST_41  N47  N46  C42  C43    0.00   0.0  0
 213  CONST_42  N47  N31  C43  C44  180.00   0.0  0
 213  CONST_43  N46  C42  C43  C44  180.00   0.0  0
 213  CONST_44  C64  C63  C62  C61    0.00   0.0  0
 213  CONST_45  C64  C65  C66  C61    0.00   0.0  0
 213  CONST_46  C65  C66  C61  C62    0.00   0.0  0
 213  CONST_47  C65  C64  C63  C62    0.00   0.0  0
 213  CONST_48  C66  C61  C62  C63    0.00   0.0  0
 213  CONST_49  C66  C65  C64  C63    0.00   0.0  0
 213  CONST_50  C30  C4   C3   C2   180.00   0.0  0
 213  CONST_51  C30  C4   C5   C6   180.00   0.0  0
 213  CONST_52  C52  C14  C15  C10  180.00   0.0  0
 213  CONST_53  C52  C14  C13  C12  180.00   0.0  0
 213  CONST_54  C35  C11  C12  C13  180.00   0.0  0
 213  CONST_55  C35  C11  C10  C15  180.00   0.0  0
 213  CONST_56  C32  C21  C22  C23  180.00   0.0  0
 213  CONST_57  C32  C21  C20  C25  180.00   0.0  0
 213  CONST_58  C42  C43  N31  C30  180.00   0.0  0
 213  CONST_59  C44  C43  N31  C30    0.00   0.0  0
 213  CONST_60  N46  N47  N31  C30  180.00   0.0  0
 213  CONST_61  P71  C63  C62  C61  180.00   0.0  0
 213  CONST_62  P71  C63  C64  C65  180.00   0.0  0
 213  CONST_63  H3   C3   C2   C1   180.00   0.0  0
 213  CONST_64  H5   C5   C6   C1   180.00   0.0  0
 213  CONST_65  H6   C6   C1   C2   180.00   0.0  0
 213  CONST_66  H1   C1   C2   C3   180.00   0.0  0
 213  CONST_67  H2   C2   C3   C4   180.00   0.0  0
 213  CONST_68  H12  C12  C11  C10  180.00   0.0  0
 213  CONST_69  H15  C15  C10  C11  180.00   0.0  0
 213  CONST_70  H13  C13  C12  C11  180.00   0.0  0
 213  CONST_71  H10  C10  C11  C12  180.00   0.0  0
 213  CONST_72  H22  C22  C21  C20  180.00   0.0  0
 213  CONST_73  H25  C25  C20  C21  180.00   0.0  0
 213  CONST_74  H23  C23  C22  C21  180.00   0.0  0
 213  CONST_75  H20  C20  C21  C22  180.00   0.0  0
 213  CONST_76  H62  C62  C61  C24    0.00   0.0  0
 213  CONST_77  H66  C66  C61  C24    0.00   0.0  0
 213  CONST_78  H44  C44  C43  N31    0.00   0.0  0
 213  CONST_79  H45  C45  C40  C41  180.00   0.0  0
 213  CONST_80  H40  C40  C41  C42  180.00   0.0  0
 213  CONST_81  H41  C41  C42  C43  180.00   0.0  0
 213  CONST_82  H65  C65  C66  C61  180.00   0.0  0
 213  CONST_83  H64  C64  C63  C62  180.00   0.0  0
 213  Var_01    C30  C35  C11  C10  -90.64  30.0  2
 213  Var_02    F53  C52  C14  C13  -31.71  30.0  2
 213  Var_03    C30  C32  C21  C20   94.76  30.0  2
 213  Var_04    O72  P71  C63  C62   -1.37  30.0  2
 213  Var_05    O56  P55  C52  C14  -48.47  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
 213  chir_01  C30  N31  C4  C35  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
 213  plan-1  C1   0.020
 213  plan-1  C2   0.020
 213  plan-1  C3   0.020
 213  plan-1  C4   0.020
 213  plan-1  C5   0.020
 213  plan-1  C6   0.020
 213  plan-1  C30  0.020
 213  plan-1  H1   0.020
 213  plan-1  H2   0.020
 213  plan-1  H3   0.020
 213  plan-1  H5   0.020
 213  plan-1  H6   0.020
 213  plan-2  C10  0.020
 213  plan-2  C11  0.020
 213  plan-2  C12  0.020
 213  plan-2  C13  0.020
 213  plan-2  C14  0.020
 213  plan-2  C15  0.020
 213  plan-2  C35  0.020
 213  plan-2  C52  0.020
 213  plan-2  H12  0.020
 213  plan-2  H13  0.020
 213  plan-2  H15  0.020
 213  plan-2  H10  0.020
 213  plan-3  C20  0.020
 213  plan-3  C21  0.020
 213  plan-3  C22  0.020
 213  plan-3  C23  0.020
 213  plan-3  C24  0.020
 213  plan-3  C25  0.020
 213  plan-3  C32  0.020
 213  plan-3  C61  0.020
 213  plan-3  H20  0.020
 213  plan-3  H22  0.020
 213  plan-3  H23  0.020
 213  plan-3  H25  0.020
 213  plan-4  C24  0.020
 213  plan-4  C61  0.020
 213  plan-4  C62  0.020
 213  plan-4  C63  0.020
 213  plan-4  C64  0.020
 213  plan-4  C65  0.020
 213  plan-4  C66  0.020
 213  plan-4  P71  0.020
 213  plan-4  H62  0.020
 213  plan-4  H64  0.020
 213  plan-4  H65  0.020
 213  plan-4  H66  0.020
 213  plan-5  C30  0.020
 213  plan-5  N31  0.020
 213  plan-5  C40  0.020
 213  plan-5  C41  0.020
 213  plan-5  C42  0.020
 213  plan-5  C43  0.020
 213  plan-5  C44  0.020
 213  plan-5  C45  0.020
 213  plan-5  N46  0.020
 213  plan-5  N47  0.020
 213  plan-5  H40  0.020
 213  plan-5  H41  0.020
 213  plan-5  H44  0.020
 213  plan-5  H45  0.020

