# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 16:14:05 2022
#   Inital geometry file: a 218 line input string
#   Ligand name: [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O
#
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
 7OO  7OO  "[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid"  ligand  89  45  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7OO
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
 7OO  C10   C  CH2   0  -0.468  19.2796   7.7394  61.5076
 7OO  C13   C  CH3   0  -0.685  17.5119   6.5822  62.9903
 7OO  C20   C  CR16  0  -0.391  13.6268   7.9102  61.5938
 7OO  C21   C  CR6   0   0.136  13.4446   6.5329  61.6871
 7OO  C22   C  CR6   0   0.077  13.4254   5.8688  63.0070
 7OO  C24   C  CR16  0  -0.239  14.0916   4.0457  64.4510
 7OO  C26   C  CR16  0  -0.239  12.7409   5.8249  65.3273
 7OO  C28   C  CR16  0  -0.397  13.3035   5.7917  60.5152
 7OO  C02   C  CH1   0  -0.329  18.3345  13.1178  60.9077
 7OO  C05   C  CH2   0  -0.761  15.5253  11.9286  60.7068
 7OO  C06   C  CH1   0  -0.374  15.3119  10.4177  60.8410
 7OO  C07   C  C     0   0.586  16.3996   9.6423  60.1160
 7OO  C09   C  CH1   0  -0.196  18.3577   8.2159  60.3726
 7OO  C11   C  CH1   0  -0.220  18.9089   6.5272  62.3786
 7OO  C12   C  CH3   0  -0.667  19.1479   5.1817  61.6941
 7OO  C14   C  C     0   0.536  17.9598   7.0957  59.4103
 7OO  C18   C  CH2   0  -0.487  13.9365  10.0274  60.2774
 7OO  C19   C  CR6   0   0.166  13.6824   8.5472  60.3579
 7OO  C23   C  CR16  0  -0.305  14.0965   4.6615  63.2077
 7OO  C25   C  CR16  0  -0.264  13.4145   4.6253  65.5160
 7OO  C27   C  CR16  0  -0.307  12.7482   6.4415  64.0846
 7OO  C29   C  CR6   0   0.144  13.3485   6.4061  59.2674
 7OO  C30   C  CR6   0   0.076  13.2182   5.6106  58.0299
 7OO  C31   C  CR16  0  -0.308  14.0270   5.8801  56.9241
 7OO  C32   C  CR16  0  -0.238  13.9065   5.1370  55.7590
 7OO  C33   C  CR16  0  -0.264  12.9778   4.1075  55.6789
 7OO  C34   C  CR16  0  -0.239  12.1718   3.8268  56.7743
 7OO  C35   C  CR16  0  -0.308  12.2910   4.5716  57.9387
 7OO  C36   C  CR16  0  -0.390  13.5388   7.7864  59.2059
 7OO  C38   C  CH2   0  -0.470  19.0159  11.8761  60.3428
 7OO  C39   C  CH2   0  -0.480  20.3383  12.1752  59.6327
 7OO  C40   C  CR6   0   0.117  20.9248  10.9197  59.0516
 7OO  C41   C  CR16  0  -0.299  20.6271  10.5230  57.7498
 7OO  C42   C  CR16  0  -0.248  21.1380   9.3405  57.2303
 7OO  C43   C  CR16  0  -0.301  21.9536   8.5299  58.0111
 7OO  C44   C  CR16  0  -0.235  22.2505   8.9111  59.3140
 7OO  C45   C  CR16  0  -0.296  21.7396  10.0956  59.8263
 7OO  N01   N  NH2   0  -0.784  19.2313  13.8651  61.7700
 7OO  N08   N  NH1   0  -0.633  17.2013   8.9007  60.8933
 7OO  N15   N  NH2   0  -0.812  18.9098   6.8026  58.5109
 7OO  O04   O  OH1   0  -0.756  16.2396  14.1474  62.1112
 7OO  O16   O  O     0  -0.474  16.8937   6.5075  59.4771
 7OO  O17   O  O     0  -0.492  16.5351   9.7085  58.9013
 7OO  O37   O  O     0  -0.714  17.0586  11.8172  63.0277
 7OO  H102  H  HCH2  0   0.255  20.2602   7.5471  61.0662
 7OO  H101  H  HCH2  0   0.253  19.4240   8.6060  62.1611
 7OO  H132  H  HCH3  0   0.233  17.3776   5.7633  63.6993
 7OO  H131  H  HCH3  0   0.224  17.3426   7.5102  63.5414
 7OO  H133  H  HCH3  0   0.224  16.7321   6.4864  62.2337
 7OO  H201  H  HCR6  0   0.250  13.7524   8.4911  62.5007
 7OO  H241  H  HCR6  0   0.255  14.6258   3.1144  64.5890
 7OO  H261  H  HCR6  0   0.255  12.2032   6.2810  66.1486
 7OO  H281  H  HCR6  0   0.251  13.1664   4.7187  60.5787
 7OO  H021  H  HCH1  0   0.272  18.0417  13.7614  60.0714
 7OO  H052  H  HCH2  0   0.293  15.7282  12.2119  59.6705
 7OO  H051  H  HCH2  0   0.295  14.5890  12.4283  60.9734
 7OO  H061  H  HCH1  0   0.273  15.3250  10.1607  61.9027
 7OO  H091  H  HCH1  0   0.281  18.9492   8.9400  59.7986
 7OO  H111  H  HCH1  0   0.228  19.6195   6.5772  63.2108
 7OO  H122  H  HCH3  0   0.228  19.1073   4.3758  62.4287
 7OO  H123  H  HCH3  0   0.225  18.3962   4.9615  60.9380
 7OO  H121  H  HCH3  0   0.223  20.1287   5.1459  61.2176
 7OO  H181  H  HCH2  0   0.254  13.8531  10.3663  59.2429
 7OO  H182  H  HCH2  0   0.263  13.1774  10.5685  60.8485
 7OO  H231  H  HCR6  0   0.253  14.6470   4.2105  62.3911
 7OO  H251  H  HCR6  0   0.255  13.4115   4.1449  66.4857
 7OO  H271  H  HCR6  0   0.253  12.2057   7.3689  63.9474
 7OO  H311  H  HCR6  0   0.252  14.7709   6.6654  56.9811
 7OO  H321  H  HCR6  0   0.255  14.5465   5.3582  54.9145
 7OO  H331  H  HCR6  0   0.255  12.8842   3.5276  54.7700
 7OO  H341  H  HCR6  0   0.255  11.4415   3.0296  56.7205
 7OO  H351  H  HCR6  0   0.252  11.6410   4.3538  58.7775
 7OO  H361  H  HCR6  0   0.247  13.5699   8.2804  58.2418
 7OO  H382  H  HCH2  0   0.253  18.3438  11.4041  59.6240
 7OO  H381  H  HCH2  0   0.241  19.1908  11.1460  61.1398
 7OO  H392  H  HCH2  0   0.246  21.0409  12.6227  60.3358
 7OO  H391  H  HCH2  0   0.239  20.1649  12.9109  58.8431
 7OO  H411  H  HCR6  0   0.247  19.9931  11.1506  57.1340
 7OO  H421  H  HCR6  0   0.255  20.9017   9.0520  56.2138
 7OO  H431  H  HCR6  0   0.261  22.3578   7.6108  57.6059
 7OO  H441  H  HCR6  0   0.255  22.8841   8.2864  59.9307
 7OO  H451  H  HCR6  0   0.246  21.9782  10.3872  60.8429
 7OO  H1    H  HNH2  0   0.359  18.8073  14.7285  62.0827
 7OO  H011  H  HNH2  0   0.349  19.4600  13.3286  62.5986
 7OO  H081  H  HNH1  0   0.408  17.0599   8.9209  61.8898
 7OO  H152  H  HNH2  0   0.397  18.7798   6.0461  57.8591
 7OO  H151  H  HNH2  0   0.420  19.7657   7.3296  58.4468
 7OO  H041  H  HOH1  0   0.483  15.4388  14.1660  62.6524
 7OO  P03   P  P     0   1.260  16.7984  12.6512  61.8127

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
 7OO  C33  C32   aromatic  1.389  0.020  1.389
 7OO  C33  C34   aromatic  1.389  0.020  1.389
 7OO  C32  C31   aromatic  1.387  0.020  1.387
 7OO  C34  C35   aromatic  1.387  0.020  1.387
 7OO  C31  C30   aromatic  1.396  0.020  1.396
 7OO  N15  C14   single    1.341  0.020  1.341
 7OO  C35  C30   aromatic  1.396  0.020  1.396
 7OO  C30  C29   single    1.477  0.020  1.477
 7OO  O17  C07   double    1.224  0.020  1.224
 7OO  C14  O16   double    1.219  0.020  1.219
 7OO  C14  C09   single    1.530  0.020  1.530
 7OO  C41  C42   aromatic  1.389  0.020  1.389
 7OO  C41  C40   aromatic  1.393  0.020  1.393
 7OO  C42  C43   aromatic  1.390  0.020  1.390
 7OO  C36  C29   aromatic  1.395  0.020  1.395
 7OO  C36  C19   aromatic  1.388  0.020  1.388
 7OO  C29  C28   aromatic  1.392  0.020  1.392
 7OO  C09  N08   single    1.441  0.020  1.441
 7OO  C09  C10   single    1.538  0.020  1.538
 7OO  C07  N08   single    1.340  0.020  1.340
 7OO  C07  C06   single    1.520  0.020  1.520
 7OO  C40  C39   single    1.503  0.020  1.503
 7OO  C40  C45   aromatic  1.394  0.020  1.394
 7OO  C39  C38   single    1.530  0.020  1.530
 7OO  C43  C44   aromatic  1.390  0.020  1.390
 7OO  C05  C06   single    1.532  0.020  1.532
 7OO  C05  P03   single    1.835  0.020  1.835
 7OO  C18  C19   single    1.504  0.020  1.504
 7OO  C18  C06   single    1.537  0.020  1.537
 7OO  C19  C20   aromatic  1.392  0.020  1.392
 7OO  C28  C21   aromatic  1.394  0.020  1.394
 7OO  C02  C38   single    1.525  0.020  1.525
 7OO  C02  N01   single    1.451  0.020  1.451
 7OO  C02  P03   single    1.843  0.020  1.843
 7OO  C10  C11   single    1.538  0.020  1.538
 7OO  C45  C44   aromatic  1.388  0.020  1.388
 7OO  C12  C11   single    1.528  0.020  1.528
 7OO  P03  O04   single    1.625  0.020  1.625
 7OO  P03  O37   double    1.497  0.020  1.497
 7OO  C20  C21   aromatic  1.392  0.020  1.392
 7OO  C21  C22   single    1.478  0.020  1.478
 7OO  C11  C13   single    1.526  0.020  1.526
 7OO  C23  C22   aromatic  1.396  0.020  1.396
 7OO  C23  C24   aromatic  1.387  0.020  1.387
 7OO  C22  C27   aromatic  1.396  0.020  1.396
 7OO  C24  C25   aromatic  1.389  0.020  1.389
 7OO  C27  C26   aromatic  1.387  0.020  1.387
 7OO  C25  C26   aromatic  1.389  0.020  1.389
 7OO  C10  H102  single    0.970  0.020  1.090
 7OO  C10  H101  single    0.970  0.020  1.090
 7OO  C13  H132  single    0.970  0.020  1.090
 7OO  C13  H131  single    0.970  0.020  1.090
 7OO  C13  H133  single    0.970  0.020  1.090
 7OO  C20  H201  single    0.930  0.020  1.080
 7OO  C24  H241  single    0.930  0.020  1.080
 7OO  C26  H261  single    0.930  0.020  1.080
 7OO  C28  H281  single    0.930  0.020  1.080
 7OO  C02  H021  single    0.970  0.020  1.090
 7OO  C05  H052  single    0.970  0.020  1.090
 7OO  C05  H051  single    0.970  0.020  1.090
 7OO  C06  H061  single    0.970  0.020  1.090
 7OO  C09  H091  single    0.970  0.020  1.090
 7OO  C11  H111  single    0.970  0.020  1.090
 7OO  C12  H122  single    0.970  0.020  1.090
 7OO  C12  H123  single    0.970  0.020  1.090
 7OO  C12  H121  single    0.970  0.020  1.090
 7OO  C18  H181  single    0.970  0.020  1.090
 7OO  C18  H182  single    0.970  0.020  1.090
 7OO  C23  H231  single    0.930  0.020  1.080
 7OO  C25  H251  single    0.930  0.020  1.080
 7OO  C27  H271  single    0.930  0.020  1.080
 7OO  C31  H311  single    0.930  0.020  1.080
 7OO  C32  H321  single    0.930  0.020  1.080
 7OO  C33  H331  single    0.930  0.020  1.080
 7OO  C34  H341  single    0.930  0.020  1.080
 7OO  C35  H351  single    0.930  0.020  1.080
 7OO  C36  H361  single    0.930  0.020  1.080
 7OO  C38  H382  single    0.970  0.020  1.090
 7OO  C38  H381  single    0.970  0.020  1.090
 7OO  C39  H392  single    0.970  0.020  1.090
 7OO  C39  H391  single    0.970  0.020  1.090
 7OO  C41  H411  single    0.930  0.020  1.080
 7OO  C42  H421  single    0.930  0.020  1.080
 7OO  C43  H431  single    0.930  0.020  1.080
 7OO  C44  H441  single    0.930  0.020  1.080
 7OO  C45  H451  single    0.930  0.020  1.080
 7OO  N01  H1    single    0.890  0.020  1.040
 7OO  N01  H011  single    0.890  0.020  1.040
 7OO  N08  H081  single    0.860  0.020  1.020
 7OO  N15  H152  single    0.860  0.020  1.020
 7OO  N15  H151  single    0.860  0.020  1.020
 7OO  O04  H041  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
 7OO  H101  C10  H102  105.20  3.000
 7OO  H101  C10  C11   108.52  3.000
 7OO  H102  C10  C11   107.85  3.000
 7OO  H101  C10  C09   105.92  3.000
 7OO  H102  C10  C09   107.12  3.000
 7OO  C11   C10  C09   121.18  3.000
 7OO  H133  C13  H131  108.29  3.000
 7OO  H133  C13  H132  107.26  3.000
 7OO  H131  C13  H132  106.89  3.000
 7OO  H133  C13  C11   111.91  3.000
 7OO  H131  C13  C11   112.00  3.000
 7OO  H132  C13  C11   110.24  3.000
 7OO  H201  C20  C19   119.54  3.000
 7OO  H201  C20  C21   119.28  3.000
 7OO  C19   C20  C21   121.17  3.000
 7OO  C28   C21  C22   120.71  3.000
 7OO  C22   C21  C20   120.41  3.000
 7OO  C28   C21  C20   118.88  3.000
 7OO  C27   C22  C23   118.50  3.000
 7OO  C27   C22  C21   120.76  3.000
 7OO  C23   C22  C21   120.73  3.000
 7OO  H241  C24  C25   120.13  3.000
 7OO  H241  C24  C23   119.63  3.000
 7OO  C25   C24  C23   120.24  3.000
 7OO  H261  C26  C27   119.67  3.000
 7OO  H261  C26  C25   120.12  3.000
 7OO  C27   C26  C25   120.20  3.000
 7OO  H281  C28  C29   119.60  3.000
 7OO  H281  C28  C21   119.35  3.000
 7OO  C29   C28  C21   121.05  3.000
 7OO  H021  C02  P03   107.51  3.000
 7OO  H021  C02  N01   108.44  3.000
 7OO  P03   C02  N01   110.71  3.000
 7OO  H021  C02  C38   108.37  3.000
 7OO  P03   C02  C38   110.38  3.000
 7OO  N01   C02  C38   111.30  3.000
 7OO  H051  C05  H052  105.75  3.000
 7OO  H051  C05  P03   105.49  3.000
 7OO  H052  C05  P03   109.91  3.000
 7OO  H051  C05  C06   108.05  3.000
 7OO  H052  C05  C06   111.37  3.000
 7OO  P03   C05  C06   115.62  3.000
 7OO  H061  C06  C18   107.90  3.000
 7OO  H061  C06  C07   109.57  3.000
 7OO  C18   C06  C07   109.63  3.000
 7OO  H061  C06  C05   108.39  3.000
 7OO  C18   C06  C05   110.06  3.000
 7OO  C07   C06  C05   111.20  3.000
 7OO  O17   C07  N08   122.63  3.000
 7OO  N08   C07  C06   115.70  3.000
 7OO  O17   C07  C06   121.67  3.000
 7OO  H091  C09  N08   107.94  3.000
 7OO  H091  C09  C14   107.12  3.000
 7OO  N08   C09  C14   111.50  3.000
 7OO  H091  C09  C10   105.52  3.000
 7OO  N08   C09  C10   111.20  3.000
 7OO  C14   C09  C10   113.17  3.000
 7OO  H111  C11  C12   106.20  3.000
 7OO  H111  C11  C13   106.72  3.000
 7OO  C12   C11  C13   110.76  3.000
 7OO  H111  C11  C10   103.76  3.000
 7OO  C13   C11  C10   114.79  3.000
 7OO  C12   C11  C10   113.74  3.000
 7OO  H121  C12  H123  108.11  3.000
 7OO  H121  C12  H122  107.65  3.000
 7OO  H123  C12  H122  107.01  3.000
 7OO  H121  C12  C11   111.41  3.000
 7OO  H123  C12  C11   112.40  3.000
 7OO  H122  C12  C11   110.05  3.000
 7OO  O16   C14  N15   123.43  3.000
 7OO  O16   C14  C09   123.11  3.000
 7OO  N15   C14  C09   113.44  3.000
 7OO  H182  C18  H181  106.75  3.000
 7OO  H182  C18  C19   109.99  3.000
 7OO  H181  C18  C19   110.08  3.000
 7OO  H182  C18  C06   107.71  3.000
 7OO  H181  C18  C06   109.70  3.000
 7OO  C19   C18  C06   112.43  3.000
 7OO  C36   C19  C18   120.84  3.000
 7OO  C18   C19  C20   120.32  3.000
 7OO  C36   C19  C20   118.82  3.000
 7OO  H231  C23  C24   119.51  3.000
 7OO  H231  C23  C22   119.74  3.000
 7OO  C24   C23  C22   120.74  3.000
 7OO  H251  C25  C26   120.25  3.000
 7OO  H251  C25  C24   120.22  3.000
 7OO  C26   C25  C24   119.53  3.000
 7OO  H271  C27  C26   119.43  3.000
 7OO  H271  C27  C22   119.77  3.000
 7OO  C26   C27  C22   120.79  3.000
 7OO  C36   C29  C30   120.54  3.000
 7OO  C36   C29  C28   118.75  3.000
 7OO  C30   C29  C28   120.70  3.000
 7OO  C35   C30  C31   118.48  3.000
 7OO  C35   C30  C29   120.96  3.000
 7OO  C31   C30  C29   120.56  3.000
 7OO  H311  C31  C32   119.49  3.000
 7OO  H311  C31  C30   119.74  3.000
 7OO  C32   C31  C30   120.76  3.000
 7OO  H321  C32  C33   120.12  3.000
 7OO  H321  C32  C31   119.63  3.000
 7OO  C33   C32  C31   120.24  3.000
 7OO  H331  C33  C34   120.26  3.000
 7OO  H331  C33  C32   120.23  3.000
 7OO  C34   C33  C32   119.50  3.000
 7OO  H341  C34  C35   119.67  3.000
 7OO  H341  C34  C33   120.08  3.000
 7OO  C35   C34  C33   120.24  3.000
 7OO  H351  C35  C34   119.37  3.000
 7OO  H351  C35  C30   119.85  3.000
 7OO  C34   C35  C30   120.77  3.000
 7OO  H361  C36  C29   119.62  3.000
 7OO  H361  C36  C19   119.05  3.000
 7OO  C29   C36  C19   121.33  3.000
 7OO  H381  C38  H382  106.83  3.000
 7OO  H381  C38  C39   109.27  3.000
 7OO  H382  C38  C39   108.12  3.000
 7OO  H381  C38  C02   110.16  3.000
 7OO  H382  C38  C02   108.72  3.000
 7OO  C39   C38  C02   113.51  3.000
 7OO  H391  C39  H392  106.97  3.000
 7OO  H391  C39  C40   110.18  3.000
 7OO  H392  C39  C40   109.93  3.000
 7OO  H391  C39  C38   109.25  3.000
 7OO  H392  C39  C38   109.75  3.000
 7OO  C40   C39  C38   110.69  3.000
 7OO  C45   C40  C41   118.41  3.000
 7OO  C45   C40  C39   120.48  3.000
 7OO  C41   C40  C39   121.06  3.000
 7OO  H411  C41  C42   119.71  3.000
 7OO  H411  C41  C40   119.40  3.000
 7OO  C42   C41  C40   120.89  3.000
 7OO  H421  C42  C43   120.00  3.000
 7OO  H421  C42  C41   119.85  3.000
 7OO  C43   C42  C41   120.15  3.000
 7OO  H431  C43  C44   120.26  3.000
 7OO  H431  C43  C42   120.26  3.000
 7OO  C44   C43  C42   119.48  3.000
 7OO  H441  C44  C45   119.84  3.000
 7OO  H441  C44  C43   120.06  3.000
 7OO  C45   C44  C43   120.10  3.000
 7OO  H451  C45  C44   119.65  3.000
 7OO  H451  C45  C40   119.39  3.000
 7OO  C44   C45  C40   120.97  3.000
 7OO  H011  N01  H1    107.09  3.000
 7OO  H011  N01  C02   110.66  3.000
 7OO  H1    N01  C02   111.36  3.000
 7OO  H081  N08  C09   118.67  3.000
 7OO  H081  N08  C07   118.62  3.000
 7OO  C09   N08  C07   122.22  3.000
 7OO  H151  N15  H152  117.49  3.000
 7OO  H151  N15  C14   122.04  3.000
 7OO  H152  N15  C14   120.46  3.000
 7OO  H041  O04  P03   113.92  3.000
 7OO  O37   P03  O04   115.08  3.000
 7OO  O37   P03  C05   112.99  3.000
 7OO  O04   P03  C05   103.58  3.000
 7OO  O37   P03  C02   113.26  3.000
 7OO  O04   P03  C02    98.27  3.000
 7OO  C05   P03  C02   112.46  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
 7OO  CONST_01  C29   C36  C19  C20     0.00   0.0  0
 7OO  CONST_02  C29   C28  C21  C20     0.00   0.0  0
 7OO  CONST_05  C30   C29  C28  C21   180.00   0.0  0
 7OO  CONST_06  C36   C29  C28  C21     0.00   0.0  0
 7OO  CONST_07  C36   C19  C20  C21     0.00   0.0  0
 7OO  CONST_08  C24   C23  C22  C21   180.00   0.0  0
 7OO  CONST_09  C26   C27  C22  C21   180.00   0.0  0
 7OO  CONST_10  C29   C28  C21  C22   180.00   0.0  0
 7OO  CONST_11  C19   C20  C21  C22   180.00   0.0  0
 7OO  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 7OO  CONST_13  C25   C26  C27  C22     0.00   0.0  0
 7OO  CONST_14  C27   C22  C23  C24     0.00   0.0  0
 7OO  CONST_15  C27   C26  C25  C24     0.00   0.0  0
 7OO  CONST_16  C23   C22  C27  C26     0.00   0.0  0
 7OO  CONST_17  C23   C24  C25  C26     0.00   0.0  0
 7OO  CONST_20  C19   C36  C29  C28     0.00   0.0  0
 7OO  CONST_21  C19   C20  C21  C28     0.00   0.0  0
 7OO  CONST_24  C30   C29  C36  C19   180.00   0.0  0
 7OO  CONST_25  C32   C31  C30  C29   180.00   0.0  0
 7OO  CONST_26  C34   C35  C30  C29   180.00   0.0  0
 7OO  CONST_27  C33   C32  C31  C30     0.00   0.0  0
 7OO  CONST_28  C33   C34  C35  C30     0.00   0.0  0
 7OO  CONST_29  C34   C33  C32  C31     0.00   0.0  0
 7OO  CONST_30  C34   C35  C30  C31     0.00   0.0  0
 7OO  CONST_32  C35   C34  C33  C32     0.00   0.0  0
 7OO  CONST_33  C35   C30  C31  C32     0.00   0.0  0
 7OO  CONST_35  C43   C42  C41  C40     0.00   0.0  0
 7OO  CONST_36  C43   C44  C45  C40     0.00   0.0  0
 7OO  CONST_37  C44   C43  C42  C41     0.00   0.0  0
 7OO  CONST_38  C44   C45  C40  C41     0.00   0.0  0
 7OO  CONST_39  C45   C40  C41  C42     0.00   0.0  0
 7OO  CONST_40  C45   C44  C43  C42     0.00   0.0  0
 7OO  CONST_41  C18   C19  C20  C21   180.00   0.0  0
 7OO  CONST_42  C29   C36  C19  C18   180.00   0.0  0
 7OO  CONST_43  C42   C41  C40  C39   180.00   0.0  0
 7OO  CONST_44  C44   C45  C40  C39   180.00   0.0  0
 7OO  CONST_45  H361  C36  C19  C20   180.00   0.0  0
 7OO  CONST_46  H281  C28  C21  C20   180.00   0.0  0
 7OO  CONST_47  H231  C23  C22  C21     0.00   0.0  0
 7OO  CONST_48  H271  C27  C22  C21     0.00   0.0  0
 7OO  CONST_49  H281  C28  C21  C22     0.00   0.0  0
 7OO  CONST_50  H201  C20  C21  C22     0.00   0.0  0
 7OO  CONST_51  H241  C24  C23  C22   180.00   0.0  0
 7OO  CONST_52  H261  C26  C27  C22   180.00   0.0  0
 7OO  CONST_53  H261  C26  C25  C24   180.00   0.0  0
 7OO  CONST_54  H241  C24  C25  C26   180.00   0.0  0
 7OO  CONST_55  H361  C36  C29  C28   180.00   0.0  0
 7OO  CONST_56  H201  C20  C21  C28   180.00   0.0  0
 7OO  CONST_57  H271  C27  C22  C23   180.00   0.0  0
 7OO  CONST_58  H251  C25  C24  C23   180.00   0.0  0
 7OO  CONST_59  H231  C23  C24  C25   180.00   0.0  0
 7OO  CONST_60  H271  C27  C26  C25   180.00   0.0  0
 7OO  CONST_61  H231  C23  C22  C27   180.00   0.0  0
 7OO  CONST_62  H251  C25  C26  C27   180.00   0.0  0
 7OO  CONST_63  H311  C31  C30  C29     0.00   0.0  0
 7OO  CONST_64  H351  C35  C30  C29     0.00   0.0  0
 7OO  CONST_65  H321  C32  C31  C30   180.00   0.0  0
 7OO  CONST_66  H341  C34  C35  C30   180.00   0.0  0
 7OO  CONST_67  H361  C36  C29  C30     0.00   0.0  0
 7OO  CONST_68  H281  C28  C29  C30     0.00   0.0  0
 7OO  CONST_69  H331  C33  C32  C31   180.00   0.0  0
 7OO  CONST_70  H351  C35  C30  C31   180.00   0.0  0
 7OO  CONST_71  H341  C34  C33  C32   180.00   0.0  0
 7OO  CONST_72  H311  C31  C32  C33   180.00   0.0  0
 7OO  CONST_73  H351  C35  C34  C33   180.00   0.0  0
 7OO  CONST_74  H321  C32  C33  C34   180.00   0.0  0
 7OO  CONST_75  H331  C33  C34  C35   180.00   0.0  0
 7OO  CONST_76  H311  C31  C30  C35   180.00   0.0  0
 7OO  CONST_77  H281  C28  C29  C36   180.00   0.0  0
 7OO  CONST_78  H201  C20  C19  C36   180.00   0.0  0
 7OO  CONST_79  H421  C42  C41  C40   180.00   0.0  0
 7OO  CONST_80  H441  C44  C45  C40   180.00   0.0  0
 7OO  CONST_81  H431  C43  C42  C41   180.00   0.0  0
 7OO  CONST_82  H451  C45  C40  C41   180.00   0.0  0
 7OO  CONST_83  H441  C44  C43  C42   180.00   0.0  0
 7OO  CONST_84  H411  C41  C42  C43   180.00   0.0  0
 7OO  CONST_85  H451  C45  C44  C43   180.00   0.0  0
 7OO  CONST_86  H421  C42  C43  C44   180.00   0.0  0
 7OO  CONST_87  H411  C41  C40  C45   180.00   0.0  0
 7OO  CONST_88  H431  C43  C44  C45   180.00   0.0  0
 7OO  CONST_89  C09   N08  C07  C06   180.00   0.0  0
 7OO  CONST_90  O17   C07  N08  C09     0.00   0.0  0
 7OO  CONST_91  H081  N08  C07  C06     0.00   0.0  0
 7OO  CONST_92  H152  N15  C14  C09   180.00   0.0  0
 7OO  CONST_93  H151  N15  C14  C09     0.00   0.0  0
 7OO  CONST_94  H152  N15  C14  O16     0.00   0.0  0
 7OO  CONST_95  H151  N15  C14  O16   180.00   0.0  0
 7OO  CONST_96  H081  N08  C07  O17   180.00   0.0  0
 7OO  Var_01    C06   C18  C19  C20    62.67  30.0  3
 7OO  Var_02    C36   C19  C18  C06  -115.41  30.0  2
 7OO  Var_03    C41   C40  C39  C38    90.79  30.0  2
 7OO  Var_04    C45   C40  C39  C38   -86.62  30.0  2
 7OO  Var_05    H181  C18  C19  C20  -174.71  30.0  3
 7OO  Var_06    H182  C18  C19  C20   -57.35  30.0  3
 7OO  Var_07    H181  C18  C19  C36     7.21  30.0  3
 7OO  Var_08    H182  C18  C19  C36   124.56  30.0  3
 7OO  Var_09    H392  C39  C40  C41  -147.80  30.0  2
 7OO  Var_10    H391  C39  C40  C41   -30.16  30.0  2
 7OO  Var_11    H392  C39  C40  C45    34.79  30.0  2
 7OO  Var_12    H391  C39  C40  C45   152.43  30.0  2
 7OO  Var_13    C40   C39  C38  C02  -177.60  30.0  2
 7OO  Var_14    H382  C38  C39  C40   -56.90  30.0  3
 7OO  Var_15    H381  C38  C39  C40    59.02  30.0  3
 7OO  Var_16    C09   C10  C11  C13   -51.73  30.0  1
 7OO  Var_17    C06   C05  P03  C02   107.00  30.0  1
 7OO  Var_18    O04   P03  C05  C06  -147.93  30.0  3
 7OO  Var_19    O37   P03  C05  C06   -22.76  30.0  3
 7OO  Var_20    C12   C11  C10  C09    77.29  30.0  3
 7OO  Var_21    H122  C12  C11  C10   165.97  30.0  3
 7OO  Var_22    H123  C12  C11  C10   -74.87  30.0  3
 7OO  Var_23    H121  C12  C11  C10    46.64  30.0  3
 7OO  Var_24    H132  C13  C11  C10  -172.14  30.0  3
 7OO  Var_25    H131  C13  C11  C10   -53.26  30.0  3
 7OO  Var_26    H133  C13  C11  C10    68.57  30.0  3
 7OO  Var_27    H102  C10  C11  C13  -175.53  30.0  1
 7OO  Var_28    H101  C10  C11  C13    71.00  30.0  1
 7OO  Var_29    H122  C12  C11  C13   -63.00  30.0  3
 7OO  Var_30    H123  C12  C11  C13    56.16  30.0  3
 7OO  Var_31    H121  C12  C11  C13   177.67  30.0  3
 7OO  Var_32    H392  C39  C38  C02    60.88  30.0  2
 7OO  Var_33    H391  C39  C38  C02   -56.10  30.0  2
 7OO  Var_34    H052  C05  P03  C02   -20.12  30.0  1
 7OO  Var_35    H051  C05  P03  C02  -133.69  30.0  1
 7OO  Var_36    H111  C11  C10  C09  -167.79  30.0  3
 7OO  Var_37    H102  C10  C11  C12   -46.51  30.0  1
 7OO  Var_38    H101  C10  C11  C12  -159.98  30.0  1
 7OO  Var_39    H132  C13  C11  C12    57.37  30.0  3
 7OO  Var_40    H131  C13  C11  C12   176.26  30.0  3
 7OO  Var_41    H133  C13  C11  C12   -61.92  30.0  3
 7OO  Var_42    H052  C05  P03  O04    84.94  30.0  1
 7OO  Var_43    H051  C05  P03  O04   -28.63  30.0  1
 7OO  Var_44    H052  C05  P03  O37  -149.88  30.0  1
 7OO  Var_45    H051  C05  P03  O37    96.54  30.0  1

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
 7OO  chir_01  C02  C38  N01  P03  positiv
 7OO  chir_02  C06  C18  C05  C07  positiv
 7OO  chir_03  C09  N08  C10  C14  negativ
 7OO  chir_04  P03  C02  O04  O37  both

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
 7OO  plan-1  C21   0.020
 7OO  plan-1  C22   0.020
 7OO  plan-1  C24   0.020
 7OO  plan-1  C26   0.020
 7OO  plan-1  C23   0.020
 7OO  plan-1  C25   0.020
 7OO  plan-1  C27   0.020
 7OO  plan-1  H241  0.020
 7OO  plan-1  H261  0.020
 7OO  plan-1  H231  0.020
 7OO  plan-1  H251  0.020
 7OO  plan-1  H271  0.020
 7OO  plan-2  C29   0.020
 7OO  plan-2  C30   0.020
 7OO  plan-2  C31   0.020
 7OO  plan-2  C32   0.020
 7OO  plan-2  C33   0.020
 7OO  plan-2  C34   0.020
 7OO  plan-2  C35   0.020
 7OO  plan-2  H311  0.020
 7OO  plan-2  H321  0.020
 7OO  plan-2  H331  0.020
 7OO  plan-2  H341  0.020
 7OO  plan-2  H351  0.020
 7OO  plan-3  C20   0.020
 7OO  plan-3  C21   0.020
 7OO  plan-3  C22   0.020
 7OO  plan-3  C28   0.020
 7OO  plan-3  C18   0.020
 7OO  plan-3  C19   0.020
 7OO  plan-3  C29   0.020
 7OO  plan-3  C30   0.020
 7OO  plan-3  C36   0.020
 7OO  plan-3  H201  0.020
 7OO  plan-3  H281  0.020
 7OO  plan-3  H361  0.020
 7OO  plan-4  C39   0.020
 7OO  plan-4  C40   0.020
 7OO  plan-4  C41   0.020
 7OO  plan-4  C42   0.020
 7OO  plan-4  C43   0.020
 7OO  plan-4  C44   0.020
 7OO  plan-4  C45   0.020
 7OO  plan-4  H411  0.020
 7OO  plan-4  H421  0.020
 7OO  plan-4  H431  0.020
 7OO  plan-4  H441  0.020
 7OO  plan-4  H451  0.020
 7OO  plan-5  C06   0.020
 7OO  plan-5  C07   0.020
 7OO  plan-5  C09   0.020
 7OO  plan-5  N08   0.020
 7OO  plan-5  O17   0.020
 7OO  plan-5  H081  0.020
 7OO  plan-6  C09   0.020
 7OO  plan-6  C14   0.020
 7OO  plan-6  N15   0.020
 7OO  plan-6  O16   0.020
 7OO  plan-6  H152  0.020
 7OO  plan-6  H151  0.020

