# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 15:45:16 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: {4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid
#   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  72  47  .  2021-08-04  2021-08-04  
;
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  -0.265  -4.6516   3.7916   1.7628
 213  C2    C  CR16   0  -0.244  -3.6704   3.7885   2.7424
 213  C3    C  CR16   0  -0.307  -2.4427   3.1839   2.5026
 213  C4    C  CR6    0   0.097  -2.1746   2.5728   1.2815
 213  C5    C  CR16   0  -0.245  -3.1744   2.5689   0.3099
 213  C6    C  CR16   0  -0.234  -4.3972   3.1767   0.5446
 213  C10   C  CR16   0  -0.303  -2.1317  -1.1404  -0.3290
 213  C11   C  CR6    0   0.135  -2.2269  -0.3668   0.8234
 213  C12   C  CR16   0  -0.269  -3.4701  -0.2855   1.4490
 213  C13   C  CR16   0  -0.272  -4.5848  -0.9165   0.9236
 213  C14   C  CR6    0  -0.050  -4.4908  -1.6534  -0.2543
 213  C15   C  CR16   0  -0.296  -3.2450  -1.7782  -0.8588
 213  C20   C  C1     0  -0.291   2.4319   2.6430   0.5591
 213  C21   C  C      0   0.160   1.6637   1.9529   1.4937
 213  C22   C  C1     0  -0.298   2.2077   0.8012   2.0578
 213  C23   C  C1     0  -0.303   3.4595   0.3404   1.6823
 213  C24   C  C      0   0.075   4.2206   1.0190   0.7289
 213  C25   C  C1     0  -0.297   3.6823   2.1833   0.1790
 213  C30   C  CT     0   0.066  -0.8621   1.8402   1.0399
 213  N31   N  NR5    0  -0.399  -0.4978   1.9941  -0.3711
 213  C32   C  CH2    0  -0.558   0.2979   2.4438   1.8820
 213  C35   C  CH2    0  -0.531  -1.0371   0.3441   1.4102
 213  C40   C  CR16   0  -0.268   0.1032   4.9735  -3.0796
 213  C41   C  CR16   0  -0.296   0.4360   3.6596  -3.3132
 213  C42   C  CR56   0   0.129   0.1739   2.7431  -2.2895
 213  C43   C  CR56   0   0.344  -0.4134   3.1477  -1.0896
 213  C44   C  CR16   0  -0.259  -0.7488   4.4836  -0.8451
 213  C45   C  CR16   0  -0.264  -0.4775   5.3760  -1.8584
 213  N46   N  N      0  -0.312   0.4171   1.4023  -2.2120
 213  N47   N  N      0  -0.041   0.0280   0.9924  -1.0696
 213  C52   C  CT     0   0.451  -5.7001  -2.3301  -0.8137
 213  F53   F  F      0  -0.382  -6.7698  -1.4544  -0.7242
 213  F54   F  F      0  -0.378  -5.5200  -2.5082  -2.1729
 213  P55   P  P      0   1.100  -6.1439  -3.9737  -0.0026
 213  O56   O  OP    -1  -0.878  -4.8728  -4.7943  -0.1914
 213  O57   O  O      0  -0.890  -7.3491  -4.4583  -0.8064
 213  O58   O  OP    -1  -0.877  -6.4550  -3.5672   1.4348
 213  C61   C  CR6    0   0.111   5.5557   0.5284   0.3306
 213  C62   C  CR16   0  -0.386   5.8145  -0.8392   0.2294
 213  C63   C  CR6    0  -0.187   7.0642  -1.3397  -0.1349
 213  C64   C  CR16   0  -0.335   8.0715  -0.4167  -0.4137
 213  C65   C  CR16   0  -0.222   7.8377   0.9506  -0.3257
 213  C66   C  CR16   0  -0.346   6.5893   1.4250   0.0468
 213  P71   P  P      0   1.133   7.3752  -3.1720  -0.1649
 213  O72   O  O      0  -0.899   7.5753  -3.5245   1.3121
 213  O73   O  OP    -1  -0.890   8.6339  -3.3454  -1.0197
 213  O74   O  OP    -1  -0.892   6.1074  -3.7701  -0.7792
 213  H1    H  HCR6   0   0.255  -5.6065   4.2666   1.9479
 213  H2    H  HCR6   0   0.256  -3.8543   4.2598   3.6993
 213  H3    H  HCR6   0   0.255  -1.7030   3.1968   3.2914
 213  H5    H  HCR6   0   0.259  -3.0114   2.0805  -0.6421
 213  H6    H  HCR6   0   0.255  -5.1562   3.1607  -0.2265
 213  H12   H  HCR6   0   0.242  -3.5698   0.2890   2.3623
 213  H13   H  HCR6   0   0.238  -5.5315  -0.8322   1.4386
 213  H15   H  HCR6   0   0.241  -3.1285  -2.3712  -1.7554
 213  H22   H  H      0   0.252   1.6519   0.2604   2.8148
 213  H23   H  H      0   0.251   3.8580  -0.5468   2.1584
 213  H25   H  H      0   0.248   4.2401   2.7355  -0.5671
 213  H321  H  HCH2   0   0.274   0.1170   2.2107   2.9320
 213  H322  H  HCH2   0   0.275   0.2646   3.5326   1.7944
 213  H351  H  HCH2   0   0.280  -0.1193  -0.1930   1.1732
 213  H352  H  HCH2   0   0.271  -1.1279   0.3343   2.4990
 213  H40   H  HCR6   0   0.263   0.2908   5.7191  -3.8405
 213  H41   H  HCR6   0   0.271   0.8869   3.3431  -4.2441
 213  H44   H  HCR6   0   0.279  -1.1917   4.8117   0.0840
 213  H45   H  HCR6   0   0.267  -0.7170   6.4212  -1.7135
 213  H62   H  HCR6   0   0.230   5.0075  -1.5422   0.4078
 213  H64   H  HCR6   0   0.231   9.0481  -0.7763  -0.7142
 213  H65   H  HCR6   0   0.239   8.6331   1.6537  -0.5426
 213  H66   H  HCR6   0   0.241   6.4254   2.4924   0.1334
 213  H10   H  HCR6   0   0.245  -1.1760  -1.2477  -0.8237
 213  H20   H  H      0   0.246   2.0544   3.5582   0.1182

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  1.387  0.020  1.387
 213  C1   C6    aromatic  1.388  0.020  1.388
 213  C1   H1    single    0.930  0.020  1.080
 213  C2   C3    aromatic  1.389  0.020  1.389
 213  C2   H2    single    0.930  0.020  1.080
 213  C3   C4    aromatic  1.392  0.020  1.392
 213  C3   H3    single    0.930  0.020  1.080
 213  C4   C5    aromatic  1.394  0.020  1.394
 213  C4   C30   single    1.522  0.020  1.522
 213  C5   C6    aromatic  1.386  0.020  1.386
 213  C5   H5    single    0.930  0.020  1.080
 213  C6   H6    single    0.930  0.020  1.080
 213  C10  C11   aromatic  1.391  0.020  1.391
 213  C10  C15   aromatic  1.388  0.020  1.388
 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  1.384  0.020  1.384
 213  C12  H12   single    0.930  0.020  1.080
 213  C13  C14   aromatic  1.392  0.020  1.392
 213  C13  H13   single    0.930  0.020  1.080
 213  C14  C15   aromatic  1.390  0.020  1.390
 213  C14  C52   single    1.494  0.020  1.494
 213  C15  H15   single    0.930  0.020  1.080
 213  C20  C21   aromatic  1.393  0.020  1.393
 213  C20  C25   aromatic  1.385  0.020  1.385
 213  C20  H20   single    0.930  0.020  1.080
 213  C21  C22   aromatic  1.393  0.020  1.393
 213  C21  C32   single    1.502  0.020  1.502
 213  C22  C23   aromatic  1.386  0.020  1.386
 213  C22  H22   single    0.930  0.020  1.080
 213  C23  C24   aromatic  1.396  0.020  1.396
 213  C23  H23   single    0.930  0.020  1.080
 213  C24  C25   aromatic  1.396  0.020  1.396
 213  C24  C61   single    1.477  0.020  1.477
 213  C25  H25   single    0.930  0.020  1.080
 213  C30  N31   single    1.465  0.020  1.465
 213  C30  C32   single    1.555  0.020  1.555
 213  C30  C35   single    1.551  0.020  1.551
 213  N31  C43   aromatic  1.362  0.020  1.362
 213  N31  N47   aromatic  1.330  0.020  1.330
 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    1.385  0.020  1.385
 213  C52  F54   single    1.383  0.020  1.383
 213  C52  P55   single    1.886  0.020  1.886
 213  P55  O56   deloc     1.525  0.020  1.525
 213  P55  O57   deloc     1.528  0.020  1.528
 213  P55  O58   deloc     1.526  0.020  1.526
 213  C61  C62   aromatic  1.396  0.020  1.396
 213  C61  C66   aromatic  1.397  0.020  1.397
 213  C62  C63   aromatic  1.395  0.020  1.395
 213  C62  H62   single    0.930  0.020  1.080
 213  C63  C64   aromatic  1.394  0.020  1.394
 213  C63  P71   single    1.859  0.020  1.859
 213  C64  C65   aromatic  1.390  0.020  1.390
 213  C64  H64   single    0.930  0.020  1.080
 213  C65  C66   aromatic  1.386  0.020  1.386
 213  C65  H65   single    0.930  0.020  1.080
 213  C66  H66   single    0.930  0.020  1.080
 213  P71  O72   deloc     1.532  0.020  1.532
 213  P71  O73   deloc     1.531  0.020  1.531
 213  P71  O74   deloc     1.531  0.020  1.531

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    120.40  3.000
 213  H1    C1   C2    120.30  3.000
 213  C6    C1   C2    119.30  3.000
 213  H2    C2   C3    119.49  3.000
 213  H2    C2   C1    120.22  3.000
 213  C3    C2   C1    120.29  3.000
 213  H3    C3   C4    120.90  3.000
 213  H3    C3   C2    118.25  3.000
 213  C4    C3   C2    120.85  3.000
 213  C30   C4   C5    120.42  3.000
 213  C30   C4   C3    121.11  3.000
 213  C5    C4   C3    118.34  3.000
 213  H5    C5   C6    118.68  3.000
 213  H5    C5   C4    120.41  3.000
 213  C6    C5   C4    120.91  3.000
 213  H6    C6   C5    119.46  3.000
 213  H6    C6   C1    120.23  3.000
 213  C5    C6   C1    120.31  3.000
 213  H10   C10  C15   119.25  3.000
 213  H10   C10  C11   119.64  3.000
 213  C15   C10  C11   121.12  3.000
 213  C35   C11  C12   120.16  3.000
 213  C35   C11  C10   122.11  3.000
 213  C12   C11  C10   117.72  3.000
 213  H12   C12  C13   119.18  3.000
 213  H12   C12  C11   119.42  3.000
 213  C13   C12  C11   121.40  3.000
 213  H13   C13  C14   120.22  3.000
 213  H13   C13  C12   119.26  3.000
 213  C14   C13  C12   120.52  3.000
 213  C52   C14  C15   121.44  3.000
 213  C52   C14  C13   120.11  3.000
 213  C15   C14  C13   118.41  3.000
 213  H15   C15  C14   120.42  3.000
 213  H15   C15  C10   118.82  3.000
 213  C14   C15  C10   120.76  3.000
 213  H20   C20  C25   118.88  3.000
 213  H20   C20  C21   119.95  3.000
 213  C25   C20  C21   121.17  3.000
 213  C32   C21  C22   121.37  3.000
 213  C32   C21  C20   120.86  3.000
 213  C22   C21  C20   117.77  3.000
 213  H22   C22  C23   119.12  3.000
 213  H22   C22  C21   119.68  3.000
 213  C23   C22  C21   121.19  3.000
 213  H23   C23  C24   119.87  3.000
 213  H23   C23  C22   119.05  3.000
 213  C24   C23  C22   121.06  3.000
 213  C61   C24  C25   121.29  3.000
 213  C61   C24  C23   121.03  3.000
 213  C25   C24  C23   117.67  3.000
 213  H25   C25  C24   119.88  3.000
 213  H25   C25  C20   119.00  3.000
 213  C24   C25  C20   121.12  3.000
 213  C35   C30  C32   109.22  3.000
 213  C35   C30  N31   111.05  3.000
 213  C32   C30  N31   107.17  3.000
 213  C35   C30  C4    109.21  3.000
 213  C32   C30  C4    111.73  3.000
 213  N31   C30  C4    108.46  3.000
 213  N47   N31  C43   109.67  3.000
 213  N47   N31  C30   121.67  3.000
 213  C43   N31  C30   127.77  3.000
 213  H322  C32  H321  106.56  3.000
 213  H322  C32  C30   108.70  3.000
 213  H321  C32  C30   108.34  3.000
 213  H322  C32  C21   109.42  3.000
 213  H321  C32  C21   109.26  3.000
 213  C30   C32  C21   114.28  3.000
 213  H352  C35  H351  106.40  3.000
 213  H352  C35  C30   104.83  3.000
 213  H351  C35  C30   109.18  3.000
 213  H352  C35  C11   108.58  3.000
 213  H351  C35  C11   110.38  3.000
 213  C30   C35  C11   116.85  3.000
 213  H40   C40  C45   118.92  3.000
 213  H40   C40  C41   119.80  3.000
 213  C45   C40  C41   121.28  3.000
 213  H41   C41  C42   121.08  3.000
 213  H41   C41  C40   121.77  3.000
 213  C42   C41  C40   117.15  3.000
 213  N46   C42  C43   108.12  3.000
 213  N46   C42  C41   130.68  3.000
 213  C43   C42  C41   121.20  3.000
 213  C44   C43  C42   121.87  3.000
 213  C44   C43  N31   134.58  3.000
 213  C42   C43  N31   103.54  3.000
 213  H44   C44  C45   121.11  3.000
 213  H44   C44  C43   122.59  3.000
 213  C45   C44  C43   116.29  3.000
 213  H45   C45  C44   118.94  3.000
 213  H45   C45  C40   118.85  3.000
 213  C44   C45  C40   122.21  3.000
 213  N47   N46  C42   108.21  3.000
 213  N46   N47  N31   110.44  3.000
 213  P55   C52  F54   109.95  3.000
 213  P55   C52  F53   109.97  3.000
 213  F54   C52  F53   104.22  3.000
 213  P55   C52  C14   115.09  3.000
 213  F54   C52  C14   108.72  3.000
 213  F53   C52  C14   108.33  3.000
 213  O58   P55  O57   114.80  3.000
 213  O58   P55  O56   115.47  3.000
 213  O57   P55  O56   114.95  3.000
 213  O58   P55  C52   102.76  3.000
 213  O57   P55  C52   103.64  3.000
 213  O56   P55  C52   102.68  3.000
 213  C66   C61  C62   118.48  3.000
 213  C66   C61  C24   120.68  3.000
 213  C62   C61  C24   120.84  3.000
 213  H62   C62  C63   118.48  3.000
 213  H62   C62  C61   119.02  3.000
 213  C63   C62  C61   122.47  3.000
 213  P71   C63  C64   121.90  3.000
 213  P71   C63  C62   120.53  3.000
 213  C64   C63  C62   117.52  3.000
 213  H64   C64  C65   119.71  3.000
 213  H64   C64  C63   119.15  3.000
 213  C65   C64  C63   121.13  3.000
 213  H65   C65  C66   119.51  3.000
 213  H65   C65  C64   120.15  3.000
 213  C66   C65  C64   120.33  3.000
 213  H66   C66  C65   119.66  3.000
 213  H66   C66  C61   120.26  3.000
 213  C65   C66  C61   120.07  3.000
 213  O74   P71  O73   114.37  3.000
 213  O74   P71  O72   113.91  3.000
 213  O73   P71  O72   113.89  3.000
 213  O74   P71  C63   104.66  3.000
 213  O73   P71  C63   104.97  3.000
 213  O72   P71  C63   103.48  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   96.90  30.0  2
 213  Var_02    F53  C52  C14  C13   43.17  30.0  2
 213  Var_03    C30  C32  C21  C20   92.16  30.0  2
 213  Var_04    O72  P71  C63  C62  -78.24  30.0  2
 213  Var_05    O56  P55  C52  C14  -57.27  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  H22  0.020
 213  plan-3  H23  0.020
 213  plan-3  H25  0.020
 213  plan-3  H20  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

