# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 17:02:48 2021
#   Inital geometry file: a 209 line input string
#   Ligand name: (6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
#
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
 214  214  '(6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid'  ligand  84  52  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_214
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
 214  C1    C  CR16  0  -0.262  22.3903  30.8510  50.0167
 214  C2    C  CR16  0  -0.240  22.9024  29.6251  50.4216
 214  C3    C  CR16  0  -0.274  23.9943  29.5733  51.2731
 214  C4    C  CR6   0   0.103  24.5972  30.7432  51.7327
 214  C5    C  CR16  0  -0.287  24.0766  31.9653  51.3244
 214  C6    C  CR16  0  -0.237  22.9809  32.0189  50.4723
 214  C10   C  CR16  0  -0.317  24.2395  32.3711  55.2672
 214  C11   C  CR6   0   0.143  24.0092  31.2121  54.5326
 214  C12   C  CR16  0  -0.266  22.6937  30.9144  54.1811
 214  C13   C  CR16  0  -0.255  21.6502  31.7556  54.5216
 214  C14   C  CR6   0  -0.112  21.9009  32.9275  55.2287
 214  C15   C  CR16  0  -0.259  23.2024  33.2242  55.6137
 214  C20   C  CR16  0  -0.291  29.0486  31.5210  52.6703
 214  C21   C  CR6   0   0.162  27.9242  31.7677  53.4562
 214  C22   C  CR16  0  -0.305  28.0997  31.8221  54.8362
 214  C23   C  CR16  0  -0.290  29.3399  31.5969  55.4118
 214  C24   C  CR6   0   0.081  30.4549  31.3140  54.6239
 214  C25   C  CR16  0  -0.291  30.2894  31.2937  53.2392
 214  C30   C  CT    0   0.056  25.7347  30.6520  52.7407
 214  N31   N  NR5   0  -0.408  26.6243  29.5647  52.3216
 214  C32   C  CH2   0  -0.572  26.5825  31.9513  52.8025
 214  C35   C  CH2   0  -0.531  25.1298  30.2940  54.1264
 214  C40   C  CR16  0  -0.268  28.7761  28.4399  49.0589
 214  C41   C  CR16  0  -0.295  28.9035  27.8425  50.2912
 214  C42   C  CR56  0   0.131  28.0980  28.3325  51.3244
 214  C43   C  CR56  0   0.359  27.1995  29.3778  51.1034
 214  C44   C  CR16  0  -0.262  27.0624  29.9861  49.8513
 214  C45   C  CR16  0  -0.264  27.8668  29.4977  48.8459
 214  N46   N  N     0  -0.308  28.0137  27.9701  52.6375
 214  N47   N  N     0  -0.048  27.1503  28.7182  53.2033
 214  C52   C  CT    0   0.536  20.7769  33.8390  55.6016
 214  F53   F  F     0  -0.331  19.7831  33.7827  54.6726
 214  F54   F  F     0  -0.336  21.2035  35.1342  55.6411
 214  P55   P  P     0   1.313  19.9870  33.5199  57.2523
 214  O56   O  OH1   0  -0.731  21.2058  33.6511  58.2780
 214  O57   O  OH1   0  -0.730  19.7708  31.9479  57.1441
 214  O58   O  O     0  -0.688  18.8079  34.3705  57.5177
 214  C61   C  CR16  0  -0.399  32.6444  30.1408  54.6795
 214  C62   C  CR16  0  -0.344  36.0377  28.7971  55.3144
 214  C63   C  CR16  0  -0.157  34.8315  28.9772  54.7085
 214  C64   C  CR66  0   0.103  33.9047  29.8950  55.2552
 214  C65   C  CR66  0   0.315  34.2869  30.5779  56.4281
 214  N66   N  N     0  -0.593  35.5051  30.3945  56.9959
 214  C67   C  CR6   0   0.297  36.3557  29.5440  56.4757
 214  C68   C  CR6   0   0.124  31.7711  31.0478  55.2337
 214  C69   C  CR16  0  -0.351  32.1627  31.7201  56.4150
 214  C70   C  CR6   0  -0.329  33.3757  31.4940  57.0155
 214  P79   P  P     0   1.372  33.7381  32.3227  58.5799
 214  O80   O  OH1   0  -0.763  35.3178  32.4370  58.6480
 214  O81   O  OH1   0  -0.743  33.4473  31.2175  59.7157
 214  O82   O  O     0  -0.703  33.0025  33.5960  58.7581
 214  H1    H  HCR6  0   0.258  21.5377  30.8930  49.3516
 214  H2    H  HCR6  0   0.259  22.4511  28.7045  50.0751
 214  H3    H  HCR6  0   0.260  24.3701  28.6057  51.5830
 214  H5    H  HCR6  0   0.262  24.5030  32.8958  51.6734
 214  H6    H  HCR6  0   0.258  22.5896  32.9813  50.1694
 214  H10   H  HCR6  0   0.270  25.2411  32.6241  55.5894
 214  H12   H  HCR6  0   0.258  22.4746  30.0101  53.6283
 214  H13   H  HCR6  0   0.265  20.6449  31.4868  54.2279
 214  H15   H  HCR6  0   0.266  23.4278  34.1150  56.1839
 214  H20   H  HCR6  0   0.255  28.9580  31.5180  51.5910
 214  H22   H  HCR6  0   0.261  27.2656  32.0444  55.4892
 214  H23   H  HCR6  0   0.258  29.4258  31.6248  56.4909
 214  H25   H  HCR6  0   0.257  31.1407  31.1227  52.5923
 214  H321  H  HCH2  0   0.280  26.7364  32.3188  51.7853
 214  H322  H  HCH2  0   0.281  26.0049  32.7208  53.3169
 214  H351  H  HCH2  0   0.280  24.7479  29.2727  54.0779
 214  H352  H  HCH2  0   0.281  25.9146  30.2935  54.8841
 214  H40   H  HCR6  0   0.264  29.3832  28.0974  48.2317
 214  H41   H  HCR6  0   0.272  29.5999  27.0321  50.4592
 214  H44   H  HCR6  0   0.280  26.3675  30.7942  49.6724
 214  H45   H  HCR6  0   0.267  27.7996  29.9377  47.8598
 214  H56   H  HOH1  0   0.505  21.2605  34.5028  58.7329
 214  H57   H  HOH1  0   0.508  19.1058  31.5879  57.7486
 214  H61   H  HCR6  0   0.270  32.3691  29.5879  53.7894
 214  H62   H  HCR6  0   0.278  36.7630  28.1028  54.9127
 214  H711  H  HCH3  0   0.263  38.4924  29.4952  56.4132
 214  H712  H  HCH3  0   0.258  37.8224  30.0769  57.9465
 214  H713  H  HCH3  0   0.267  37.7738  28.3576  57.5379
 214  H63   H  HCR6  0   0.281  34.5747  28.4307  53.8096
 214  H69   H  HCR6  0   0.275  31.4875  32.4460  56.8508
 214  H80   H  HOH1  0   0.490  35.7099  31.6687  58.1383
 214  H81   H  HOH1  0   0.492  32.5157  31.1403  59.9601
 214  C71   C  CH3   0  -0.734  37.6842  29.3677  57.1340

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
 214  C1   C2    aromatic  1.389  0.020  1.389
 214  C1   C6    aromatic  1.386  0.020  1.386
 214  C1   H1    single    0.930  0.020  1.080
 214  C2   C3    aromatic  1.386  0.020  1.386
 214  C2   H2    single    0.930  0.020  1.080
 214  C3   C4    aromatic  1.394  0.020  1.394
 214  C3   H3    single    0.930  0.020  1.080
 214  C4   C5    aromatic  1.390  0.020  1.390
 214  C4   C30   single    1.523  0.020  1.523
 214  C5   C6    aromatic  1.389  0.020  1.389
 214  C5   H5    single    0.930  0.020  1.080
 214  C6   H6    single    0.930  0.020  1.080
 214  C10  C11   aromatic  1.391  0.020  1.391
 214  C10  C15   aromatic  1.387  0.020  1.387
 214  C10  H10   single    0.930  0.020  1.080
 214  C11  C12   aromatic  1.394  0.020  1.394
 214  C11  C35   single    1.505  0.020  1.505
 214  C12  C13   aromatic  1.383  0.020  1.383
 214  C12  H12   single    0.930  0.020  1.080
 214  C13  C14   aromatic  1.391  0.020  1.391
 214  C13  H13   single    0.930  0.020  1.080
 214  C14  C15   aromatic  1.389  0.020  1.389
 214  C14  C52   single    1.494  0.020  1.494
 214  C15  H15   single    0.930  0.020  1.080
 214  C20  C21   aromatic  1.394  0.020  1.394
 214  C20  C25   aromatic  1.384  0.020  1.384
 214  C20  H20   single    0.930  0.020  1.080
 214  C21  C22   aromatic  1.392  0.020  1.392
 214  C21  C32   single    1.504  0.020  1.504
 214  C22  C23   aromatic  1.386  0.020  1.386
 214  C22  H22   single    0.930  0.020  1.080
 214  C23  C24   aromatic  1.394  0.020  1.394
 214  C23  H23   single    0.930  0.020  1.080
 214  C24  C25   aromatic  1.395  0.020  1.395
 214  C24  C68   single    1.475  0.020  1.475
 214  C25  H25   single    0.930  0.020  1.080
 214  C30  N31   single    1.466  0.020  1.466
 214  C30  C32   single    1.553  0.020  1.553
 214  C30  C35   single    1.554  0.020  1.554
 214  N31  C43   aromatic  1.360  0.020  1.360
 214  N31  N47   aromatic  1.331  0.020  1.331
 214  C32  H321  single    0.970  0.020  1.090
 214  C32  H322  single    0.970  0.020  1.090
 214  C35  H351  single    0.970  0.020  1.090
 214  C35  H352  single    0.970  0.020  1.090
 214  C40  C41   aromatic  1.375  0.020  1.375
 214  C40  C45   aromatic  1.411  0.020  1.411
 214  C40  H40   single    0.930  0.020  1.080
 214  C41  C42   aromatic  1.399  0.020  1.399
 214  C41  H41   single    0.930  0.020  1.080
 214  C42  C43   aromatic  1.396  0.020  1.396
 214  C42  N46   aromatic  1.365  0.020  1.365
 214  C43  C44   aromatic  1.399  0.020  1.399
 214  C44  C45   aromatic  1.377  0.020  1.377
 214  C44  H44   single    0.930  0.020  1.080
 214  C45  H45   single    0.930  0.020  1.080
 214  N46  N47   aromatic  1.275  0.020  1.275
 214  C52  F53   single    1.362  0.020  1.362
 214  C52  F54   single    1.364  0.020  1.364
 214  C52  P55   single    1.858  0.020  1.858
 214  P55  O56   single    1.598  0.020  1.598
 214  P55  O57   single    1.590  0.020  1.590
 214  P55  O58   double    1.478  0.020  1.478
 214  O56  H56   single    0.850  0.020  0.980
 214  O57  H57   single    0.850  0.020  0.980
 214  C61  C64   aromatic  1.407  0.020  1.407
 214  C61  C68   aromatic  1.376  0.020  1.376
 214  C61  H61   single    0.930  0.020  1.080
 214  C62  C63   aromatic  1.362  0.020  1.362
 214  C62  C67   aromatic  1.417  0.020  1.417
 214  C62  H62   single    0.930  0.020  1.080
 214  C71  C67   single    1.493  0.020  1.493
 214  C71  H711  single    0.970  0.020  1.090
 214  C71  H712  single    0.970  0.020  1.090
 214  C71  H713  single    0.970  0.020  1.090
 214  C63  C64   aromatic  1.414  0.020  1.414
 214  C63  H63   single    0.930  0.020  1.080
 214  C64  C65   aromatic  1.410  0.020  1.410
 214  C65  N66   aromatic  1.356  0.020  1.356
 214  C65  C70   aromatic  1.419  0.020  1.419
 214  N66  C67   aromatic  1.310  0.020  1.310
 214  C68  C69   aromatic  1.414  0.020  1.414
 214  C69  C70   aromatic  1.372  0.020  1.372
 214  C69  H69   single    0.930  0.020  1.080
 214  C70  P79   single    1.807  0.020  1.807
 214  P79  O80   single    1.585  0.020  1.585
 214  P79  O81   single    1.611  0.020  1.611
 214  P79  O82   double    1.481  0.020  1.481
 214  O80  H80   single    0.850  0.020  0.980
 214  O81  H81   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
 214  H1    C1   C6    120.34  3.000
 214  H1    C1   C2    120.27  3.000
 214  C6    C1   C2    119.40  3.000
 214  H2    C2   C3    119.58  3.000
 214  H2    C2   C1    120.24  3.000
 214  C3    C2   C1    120.18  3.000
 214  H3    C3   C4    120.35  3.000
 214  H3    C3   C2    118.85  3.000
 214  C4    C3   C2    120.80  3.000
 214  C30   C4   C5    121.81  3.000
 214  C30   C4   C3    119.41  3.000
 214  C5    C4   C3    118.63  3.000
 214  H5    C5   C6    118.41  3.000
 214  H5    C5   C4    120.94  3.000
 214  C6    C5   C4    120.64  3.000
 214  H6    C6   C5    119.43  3.000
 214  H6    C6   C1    120.22  3.000
 214  C5    C6   C1    120.35  3.000
 214  H10   C10  C15   118.29  3.000
 214  H10   C10  C11   120.34  3.000
 214  C15   C10  C11   121.37  3.000
 214  C35   C11  C12   120.30  3.000
 214  C35   C11  C10   121.84  3.000
 214  C12   C11  C10   117.86  3.000
 214  H12   C12  C13   118.77  3.000
 214  H12   C12  C11   119.89  3.000
 214  C13   C12  C11   121.34  3.000
 214  H13   C13  C14   120.99  3.000
 214  H13   C13  C12   118.91  3.000
 214  C14   C13  C12   120.10  3.000
 214  C52   C14  C15   120.35  3.000
 214  C52   C14  C13   120.33  3.000
 214  C15   C14  C13   119.31  3.000
 214  H15   C15  C14   121.15  3.000
 214  H15   C15  C10   118.86  3.000
 214  C14   C15  C10   120.00  3.000
 214  H20   C20  C25   118.96  3.000
 214  H20   C20  C21   119.66  3.000
 214  C25   C20  C21   121.38  3.000
 214  C32   C21  C22   122.59  3.000
 214  C32   C21  C20   119.76  3.000
 214  C22   C21  C20   117.65  3.000
 214  H22   C22  C23   118.19  3.000
 214  H22   C22  C21   120.59  3.000
 214  C23   C22  C21   121.22  3.000
 214  H23   C23  C24   120.32  3.000
 214  H23   C23  C22   118.74  3.000
 214  C24   C23  C22   120.93  3.000
 214  C68   C24  C25   120.92  3.000
 214  C68   C24  C23   121.11  3.000
 214  C25   C24  C23   117.98  3.000
 214  H25   C25  C24   120.15  3.000
 214  H25   C25  C20   119.03  3.000
 214  C24   C25  C20   120.81  3.000
 214  C35   C30  C32   111.71  3.000
 214  C35   C30  N31   108.68  3.000
 214  C32   C30  N31   107.50  3.000
 214  C35   C30  C4    108.26  3.000
 214  C32   C30  C4    112.59  3.000
 214  N31   C30  C4    107.97  3.000
 214  N47   N31  C43   109.81  3.000
 214  N47   N31  C30   121.48  3.000
 214  C43   N31  C30   127.92  3.000
 214  H322  C32  H321  106.04  3.000
 214  H322  C32  C30   108.65  3.000
 214  H321  C32  C30   108.75  3.000
 214  H322  C32  C21   110.70  3.000
 214  H321  C32  C21   108.67  3.000
 214  C30   C32  C21   113.72  3.000
 214  H352  C35  H351  106.39  3.000
 214  H352  C35  C30   109.85  3.000
 214  H351  C35  C30   108.19  3.000
 214  H352  C35  C11   110.40  3.000
 214  H351  C35  C11   108.81  3.000
 214  C30   C35  C11   112.96  3.000
 214  H40   C40  C45   118.92  3.000
 214  H40   C40  C41   119.71  3.000
 214  C45   C40  C41   121.37  3.000
 214  H41   C41  C42   121.23  3.000
 214  H41   C41  C40   121.61  3.000
 214  C42   C41  C40   117.15  3.000
 214  N46   C42  C43   108.15  3.000
 214  N46   C42  C41   130.78  3.000
 214  C43   C42  C41   121.06  3.000
 214  C44   C43  C42   122.04  3.000
 214  C44   C43  N31   134.47  3.000
 214  C42   C43  N31   103.49  3.000
 214  H44   C44  C45   121.33  3.000
 214  H44   C44  C43   122.44  3.000
 214  C45   C44  C43   116.23  3.000
 214  H45   C45  C44   119.01  3.000
 214  H45   C45  C40   118.85  3.000
 214  C44   C45  C40   122.15  3.000
 214  N47   N46  C42   108.24  3.000
 214  N46   N47  N31   110.30  3.000
 214  P55   C52  F54   105.69  3.000
 214  P55   C52  F53   106.79  3.000
 214  F54   C52  F53   106.70  3.000
 214  P55   C52  C14   115.90  3.000
 214  F54   C52  C14   110.55  3.000
 214  F53   C52  C14   110.70  3.000
 214  O58   P55  O57   118.20  3.000
 214  O58   P55  O56   116.48  3.000
 214  O57   P55  O56   103.20  3.000
 214  O58   P55  C52   113.58  3.000
 214  O57   P55  C52    99.62  3.000
 214  O56   P55  C52   103.41  3.000
 214  H56   O56  P55   114.67  3.000
 214  H57   O57  P55   114.74  3.000
 214  H61   C61  C68   120.41  3.000
 214  H61   C61  C64   118.33  3.000
 214  C68   C61  C64   121.25  3.000
 214  H62   C62  C67   119.50  3.000
 214  H62   C62  C63   120.91  3.000
 214  C67   C62  C63   119.59  3.000
 214  H63   C63  C64   119.53  3.000
 214  H63   C63  C62   120.85  3.000
 214  C64   C63  C62   119.62  3.000
 214  C65   C64  C63   117.27  3.000
 214  C65   C64  C61   119.90  3.000
 214  C63   C64  C61   122.83  3.000
 214  C70   C65  N66   119.38  3.000
 214  C70   C65  C64   118.87  3.000
 214  N66   C65  C64   121.75  3.000
 214  C67   N66  C65   120.30  3.000
 214  N66   C67  C71   118.63  3.000
 214  N66   C67  C62   121.45  3.000
 214  C71   C67  C62   119.92  3.000
 214  C69   C68  C61   118.31  3.000
 214  C69   C68  C24   120.43  3.000
 214  C61   C68  C24   121.26  3.000
 214  H69   C69  C70   119.05  3.000
 214  H69   C69  C68   118.82  3.000
 214  C70   C69  C68   122.13  3.000
 214  P79   C70  C69   118.72  3.000
 214  P79   C70  C65   121.70  3.000
 214  C69   C70  C65   119.52  3.000
 214  O82   P79  O81   114.53  3.000
 214  O82   P79  O80   115.32  3.000
 214  O81   P79  O80   101.48  3.000
 214  O82   P79  C70   113.50  3.000
 214  O81   P79  C70   105.04  3.000
 214  O80   P79  C70   105.67  3.000
 214  H80   O80  P79   108.22  3.000
 214  H81   O81  P79   114.03  3.000
 214  H713  C71  H712  108.46  3.000
 214  H713  C71  H711  106.97  3.000
 214  H712  C71  H711  108.87  3.000
 214  H713  C71  C67   110.21  3.000
 214  H712  C71  C67   111.44  3.000
 214  H711  C71  C67   110.75  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
 214  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 214  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 214  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 214  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 214  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 214  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 214  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 214  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 214  CONST_09  C14   C15  C10  C11    0.00   0.0  0
 214  CONST_10  C14   C13  C12  C11    0.00   0.0  0
 214  CONST_11  C15   C10  C11  C12    0.00   0.0  0
 214  CONST_12  C15   C14  C13  C12    0.00   0.0  0
 214  CONST_13  C23   C22  C21  C20    0.00   0.0  0
 214  CONST_14  C23   C24  C25  C20    0.00   0.0  0
 214  CONST_15  C68   C24  C25  C20  180.00   0.0  0
 214  CONST_16  C24   C25  C20  C21    0.00   0.0  0
 214  CONST_17  C24   C23  C22  C21    0.00   0.0  0
 214  CONST_18  C25   C20  C21  C22    0.00   0.0  0
 214  CONST_19  C25   C24  C23  C22    0.00   0.0  0
 214  CONST_20  C68   C24  C23  C22  180.00   0.0  0
 214  CONST_23  C64   C61  C68  C24  180.00   0.0  0
 214  CONST_24  C70   C69  C68  C24  180.00   0.0  0
 214  CONST_27  C41   C42  C43  N31  180.00   0.0  0
 214  CONST_28  N46   C42  C43  N31    0.00   0.0  0
 214  CONST_29  C45   C44  C43  N31  180.00   0.0  0
 214  CONST_30  C42   N46  N47  N31    0.00   0.0  0
 214  CONST_31  C43   C42  C41  C40    0.00   0.0  0
 214  CONST_32  N46   C42  C41  C40  180.00   0.0  0
 214  CONST_33  C43   C44  C45  C40    0.00   0.0  0
 214  CONST_34  C44   C45  C40  C41    0.00   0.0  0
 214  CONST_35  C44   C43  C42  C41    0.00   0.0  0
 214  CONST_36  N47   N46  C42  C41  180.00   0.0  0
 214  CONST_37  C45   C40  C41  C42    0.00   0.0  0
 214  CONST_38  N47   N31  C43  C42    0.00   0.0  0
 214  CONST_39  C45   C44  C43  C42    0.00   0.0  0
 214  CONST_40  N46   N47  N31  C43    0.00   0.0  0
 214  CONST_41  N47   N46  C42  C43    0.00   0.0  0
 214  CONST_42  N47   N31  C43  C44  180.00   0.0  0
 214  CONST_43  N46   C42  C43  C44  180.00   0.0  0
 214  CONST_44  C62   C63  C64  C61  180.00   0.0  0
 214  CONST_45  N66   C65  C64  C61  180.00   0.0  0
 214  CONST_46  C70   C65  C64  C61    0.00   0.0  0
 214  CONST_47  C70   C69  C68  C61    0.00   0.0  0
 214  CONST_48  C65   C64  C63  C62    0.00   0.0  0
 214  CONST_49  C65   N66  C67  C62    0.00   0.0  0
 214  CONST_50  N66   C67  C62  C63    0.00   0.0  0
 214  CONST_51  C68   C61  C64  C63  180.00   0.0  0
 214  CONST_52  N66   C65  C64  C63    0.00   0.0  0
 214  CONST_53  C70   C65  C64  C63  180.00   0.0  0
 214  CONST_54  C69   C68  C61  C64    0.00   0.0  0
 214  CONST_55  C67   C62  C63  C64    0.00   0.0  0
 214  CONST_56  C67   N66  C65  C64    0.00   0.0  0
 214  CONST_57  C69   C70  C65  C64    0.00   0.0  0
 214  CONST_58  C68   C61  C64  C65    0.00   0.0  0
 214  CONST_59  C68   C69  C70  C65    0.00   0.0  0
 214  CONST_60  C69   C70  C65  N66  180.00   0.0  0
 214  CONST_61  C70   C65  N66  C67  180.00   0.0  0
 214  CONST_62  C30   C4   C3   C2   180.00   0.0  0
 214  CONST_63  C30   C4   C5   C6   180.00   0.0  0
 214  CONST_64  C52   C14  C15  C10  180.00   0.0  0
 214  CONST_65  C52   C14  C13  C12  180.00   0.0  0
 214  CONST_66  C35   C11  C12  C13  180.00   0.0  0
 214  CONST_67  C35   C11  C10  C15  180.00   0.0  0
 214  CONST_68  C32   C21  C22  C23  180.00   0.0  0
 214  CONST_69  C32   C21  C20  C25  180.00   0.0  0
 214  CONST_70  C42   C43  N31  C30  180.00   0.0  0
 214  CONST_71  C44   C43  N31  C30    0.00   0.0  0
 214  CONST_72  N46   N47  N31  C30  180.00   0.0  0
 214  CONST_73  C63   C62  C67  C71  180.00   0.0  0
 214  CONST_74  C65   N66  C67  C71  180.00   0.0  0
 214  CONST_75  P79   C70  C65  C64  180.00   0.0  0
 214  CONST_76  P79   C70  C65  N66    0.00   0.0  0
 214  CONST_77  P79   C70  C69  C68  180.00   0.0  0
 214  CONST_78  H3    C3   C2   C1   180.00   0.0  0
 214  CONST_79  H5    C5   C6   C1   180.00   0.0  0
 214  CONST_80  H6    C6   C1   C2   180.00   0.0  0
 214  CONST_81  H1    C1   C2   C3   180.00   0.0  0
 214  CONST_82  H2    C2   C3   C4   180.00   0.0  0
 214  CONST_83  H12   C12  C11  C10  180.00   0.0  0
 214  CONST_84  H15   C15  C10  C11  180.00   0.0  0
 214  CONST_85  H13   C13  C12  C11  180.00   0.0  0
 214  CONST_86  H10   C10  C11  C12  180.00   0.0  0
 214  CONST_87  H22   C22  C21  C20  180.00   0.0  0
 214  CONST_88  H25   C25  C20  C21  180.00   0.0  0
 214  CONST_89  H23   C23  C22  C21  180.00   0.0  0
 214  CONST_90  H20   C20  C21  C22  180.00   0.0  0
 214  CONST_91  H61   C61  C68  C24    0.00   0.0  0
 214  CONST_92  H69   C69  C68  C24    0.00   0.0  0
 214  CONST_93  H44   C44  C43  N31    0.00   0.0  0
 214  CONST_94  H45   C45  C40  C41  180.00   0.0  0
 214  CONST_95  H40   C40  C41  C42  180.00   0.0  0
 214  CONST_96  H41   C41  C42  C43  180.00   0.0  0
 214  CONST_97  H63   C63  C64  C61    0.00   0.0  0
 214  CONST_98  H62   C62  C63  C64  180.00   0.0  0
 214  Var_01    C30   C35  C11  C10  -90.64  30.0  2
 214  Var_02    F53   C52  C14  C13  -31.07  30.0  2
 214  Var_03    C30   C32  C21  C20   95.07  30.0  2
 214  Var_04    O80   P79  C70  C65   28.87  30.0  2
 214  Var_05    H711  C71  C67  C62   52.76  30.0  2
 214  Var_06    O56   P55  C52  C14   57.93  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
 214  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
 214  plan-1  C1   0.020
 214  plan-1  C2   0.020
 214  plan-1  C3   0.020
 214  plan-1  C4   0.020
 214  plan-1  C5   0.020
 214  plan-1  C6   0.020
 214  plan-1  C30  0.020
 214  plan-1  H1   0.020
 214  plan-1  H2   0.020
 214  plan-1  H3   0.020
 214  plan-1  H5   0.020
 214  plan-1  H6   0.020
 214  plan-2  C10  0.020
 214  plan-2  C11  0.020
 214  plan-2  C12  0.020
 214  plan-2  C13  0.020
 214  plan-2  C14  0.020
 214  plan-2  C15  0.020
 214  plan-2  C35  0.020
 214  plan-2  C52  0.020
 214  plan-2  H10  0.020
 214  plan-2  H12  0.020
 214  plan-2  H13  0.020
 214  plan-2  H15  0.020
 214  plan-3  C20  0.020
 214  plan-3  C21  0.020
 214  plan-3  C22  0.020
 214  plan-3  C23  0.020
 214  plan-3  C24  0.020
 214  plan-3  C25  0.020
 214  plan-3  C32  0.020
 214  plan-3  C68  0.020
 214  plan-3  H20  0.020
 214  plan-3  H22  0.020
 214  plan-3  H23  0.020
 214  plan-3  H25  0.020
 214  plan-4  C30  0.020
 214  plan-4  N31  0.020
 214  plan-4  C40  0.020
 214  plan-4  C41  0.020
 214  plan-4  C42  0.020
 214  plan-4  C43  0.020
 214  plan-4  C44  0.020
 214  plan-4  C45  0.020
 214  plan-4  N46  0.020
 214  plan-4  N47  0.020
 214  plan-4  H40  0.020
 214  plan-4  H41  0.020
 214  plan-4  H44  0.020
 214  plan-4  H45  0.020
 214  plan-5  C24  0.020
 214  plan-5  C61  0.020
 214  plan-5  C62  0.020
 214  plan-5  C63  0.020
 214  plan-5  C64  0.020
 214  plan-5  C65  0.020
 214  plan-5  N66  0.020
 214  plan-5  C67  0.020
 214  plan-5  C68  0.020
 214  plan-5  C69  0.020
 214  plan-5  C70  0.020
 214  plan-5  P79  0.020
 214  plan-5  H61  0.020
 214  plan-5  H62  0.020
 214  plan-5  H63  0.020
 214  plan-5  H69  0.020
 214  plan-5  C71  0.020

