# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:12:28 2021
#   Inital geometry file: a 210 line input string
#   Ligand name: Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
#
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
 C78  C78  Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide  ligand  88  46  .  2021-08-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C78
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
 C78  N1    N  NH2   0  -0.855  10.7996  54.6880  59.1017
 C78  C2    C  CR6   0   0.344  11.5382  55.4347  58.2206
 C78  C3    C  CR16  0  -0.446  10.9318  56.4351  57.4441
 C78  C4    C  CR16  0  -0.226  11.6991  57.2220  56.5936
 C78  C5    C  CR16  0  -0.329  13.0720  57.0487  56.5081
 C78  C7    C  CR6   0   0.081  13.6823  56.0553  57.2694
 C78  C6    C  CR16  0  -0.338  12.9235  55.2591  58.1142
 C78  C8    C  CH2   0  -0.242  15.1592  55.8108  57.1194
 C78  O9    O  O2    0  -0.486  15.8155  55.5477  58.3543
 C78  C10   C  C     0   0.769  16.0262  56.5948  59.1644
 C78  O11   O  O     0  -0.499  15.7085  57.7323  58.8987
 C78  N12   N  NH1   0  -0.654  16.6542  56.1920  60.2864
 C78  C13   C  CH1   0  -0.210  17.0126  57.0827  61.3563
 C78  C14   C  CH2   0  -0.536  16.2992  56.7092  62.6695
 C78  C15   C  CR6   0   0.147  14.8106  56.8071  62.5198
 C78  C16   C  CR16  0  -0.306  14.1379  57.9878  62.8202
 C78  C17   C  CR16  0  -0.310  12.7714  58.1127  62.6143
 C78  C18   C  CR16  0  -0.290  14.0737  55.7380  62.0186
 C78  C19   C  CR16  0  -0.286  12.7113  55.8499  61.7924
 C78  C20   C  CR6   0   0.342  12.0703  57.0414  62.0841
 C78  C21   C  C     0   0.579  18.5203  57.0177  61.5751
 C78  O22   O  O     0  -0.477  19.0897  55.9447  61.6920
 C78  O23   O  O2    0  -0.618  10.7082  57.1090  61.8720
 C78  P24   P  P     0   1.444  10.0110  58.0387  60.7603
 C78  O25   O  OH1   0  -0.732   9.7787  59.3679  61.6065
 C78  O26   O  O     0  -0.684   8.8199  57.3958  60.1778
 C78  O27   O  OH1   0  -0.748  11.1615  58.4679  59.7494
 C78  N28   N  NH1   0  -0.674  19.1397  58.2037  61.6786
 C78  C29   C  CT    0  -0.031  20.5668  58.3421  61.9398
 C78  C30   C  CH2   0  -0.454  20.8565  59.8283  62.2250
 C78  C31   C  CH2   0  -0.446  20.6561  60.7202  61.0019
 C78  C32   C  CH2   0  -0.429  21.4619  60.2244  59.8082
 C78  C33   C  CH2   0  -0.439  21.1558  58.7615  59.5124
 C78  C34   C  CH2   0  -0.414  21.4011  57.8859  60.7362
 C78  C35   C  C     0   0.590  20.9356  57.5462  63.2089
 C78  O36   O  O     0  -0.491  21.9857  56.9266  63.2939
 C78  N37   N  NH1   0  -0.643  20.0583  57.6738  64.2124
 C78  C38   C  CH1   0  -0.056  20.1592  57.0066  65.4894
 C78  C39   C  CH2   0  -0.434  19.1688  55.8450  65.6062
 C78  C40   C  CH2   0  -0.437  19.3178  55.1259  66.9435
 C78  C41   C  CH2   0  -0.436  19.2267  56.0951  68.1178
 C78  C42   C  CH2   0  -0.453  20.2400  57.2237  67.9702
 C78  C43   C  CH1   0  -0.396  20.0409  57.9958  66.6583
 C78  C44   C  C     0   0.551  18.7447  58.8032  66.6347
 C78  N45   N  NH2   0  -0.800  18.5303  59.5750  67.7080
 C78  O46   O  O     0  -0.492  17.9555  58.7808  65.6943
 C78  HN11  H  HNH2  0   0.384  11.1784  53.7949  59.3698
 C78  HN12  H  HNH2  0   0.383   9.8038  54.6661  58.9566
 C78  HC31  H  HCR6  0   0.278   9.8578  56.5751  57.4912
 C78  HC41  H  HCR6  0   0.261  11.2114  57.9885  56.0047
 C78  HC51  H  HCR6  0   0.247  13.6640  57.6777  55.8555
 C78  HC61  H  HCR6  0   0.251  13.4005  54.4851  58.7049
 C78  HC81  H  HCH2  0   0.267  15.3276  54.9116  56.5254
 C78  HC82  H  HCH2  0   0.251  15.6342  56.6432  56.5967
 C78  H121  H  HNH1  0   0.402  16.8880  55.2160  60.3879
 C78  H131  H  HCH1  0   0.293  16.7110  58.0902  61.0669
 C78  H141  H  HCH2  0   0.266  16.5923  55.6968  62.9589
 C78  H142  H  HCH2  0   0.265  16.6483  57.3774  63.4615
 C78  H161  H  HCR6  0   0.252  14.6849  58.8312  63.2248
 C78  H171  H  HCR6  0   0.273  12.2679  59.0359  62.8709
 C78  H181  H  HCR6  0   0.250  14.5662  54.8002  61.7945
 C78  H191  H  HCR6  0   0.266  12.1494  55.0232  61.3790
 C78  H251  H  HOH1  0   0.503   9.2238  60.0271  61.1681
 C78  H271  H  HOH1  0   0.506  11.2633  57.8758  58.9815
 C78  H281  H  HNH1  0   0.409  18.5971  59.0402  61.5307
 C78  H301  H  HCH2  0   0.251  20.2387  60.1789  63.0561
 C78  H302  H  HCH2  0   0.253  21.8961  59.9057  62.5556
 C78  H311  H  HCH2  0   0.219  19.5964  60.7747  60.7308
 C78  H312  H  HCH2  0   0.246  20.9455  61.7403  61.2627
 C78  H321  H  HCH2  0   0.233  21.2552  60.8441  58.9328
 C78  H322  H  HCH2  0   0.215  22.5302  60.3332  60.0246
 C78  H331  H  HCH2  0   0.215  20.1189  58.6605  59.1764
 C78  H332  H  HCH2  0   0.235  21.7775  58.4046  58.6883
 C78  H341  H  HCH2  0   0.231  22.4572  57.9440  61.0080
 C78  H342  H  HCH2  0   0.246  21.1930  56.8401  60.5090
 C78  H371  H  HNH1  0   0.394  19.2029  58.1855  64.0608
 C78  H381  H  HCH1  0   0.252  21.1673  56.5892  65.5473
 C78  H391  H  HCH2  0   0.226  18.1467  56.2141  65.4916
 C78  H392  H  HCH2  0   0.238  19.3417  55.1531  64.7783
 C78  H401  H  HCH2  0   0.235  18.5554  54.3491  67.0331
 C78  H402  H  HCH2  0   0.215  20.2859  54.6140  66.9741
 C78  H411  H  HCH2  0   0.218  18.2148  56.5103  68.1791
 C78  H412  H  HCH2  0   0.239  19.3977  55.5666  69.0579
 C78  H421  H  HCH2  0   0.241  20.2129  57.8872  68.8366
 C78  H422  H  HCH2  0   0.241  21.2495  56.8028  67.9583
 C78  H431  H  HCH1  0   0.293  20.8529  58.7269  66.5617
 C78  H451  H  HNH2  0   0.408  19.1925  59.6521  68.4598
 C78  H452  H  HNH2  0   0.402  17.7239  60.1774  67.7425

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
 C78  N1   C2    single    1.371  0.020  1.371
 C78  N1   HN11  single    0.890  0.020  1.040
 C78  N1   HN12  single    0.890  0.020  1.040
 C78  C2   C3    aromatic  1.404  0.020  1.404
 C78  C2   C6    aromatic  1.400  0.020  1.400
 C78  C3   C4    aromatic  1.390  0.020  1.390
 C78  C3   HC31  single    0.930  0.020  1.080
 C78  C4   C5    aromatic  1.386  0.020  1.386
 C78  C4   HC41  single    0.930  0.020  1.080
 C78  C5   C7    aromatic  1.393  0.020  1.393
 C78  C5   HC51  single    0.930  0.020  1.080
 C78  C7   C6    aromatic  1.387  0.020  1.387
 C78  C7   C8    single    1.504  0.020  1.504
 C78  C6   HC61  single    0.930  0.020  1.080
 C78  C8   O9    single    1.423  0.020  1.423
 C78  C8   HC81  single    0.970  0.020  1.090
 C78  C8   HC82  single    0.970  0.020  1.090
 C78  O9   C10   single    1.341  0.020  1.341
 C78  C10  O11   double    1.211  0.020  1.211
 C78  C10  N12   single    1.347  0.020  1.347
 C78  N12  C13   single    1.437  0.020  1.437
 C78  N12  H121  single    0.860  0.020  1.020
 C78  C13  C14   single    1.540  0.020  1.540
 C78  C13  C21   single    1.525  0.020  1.525
 C78  C13  H131  single    0.970  0.020  1.090
 C78  C14  C15   single    1.499  0.020  1.499
 C78  C14  H141  single    0.970  0.020  1.090
 C78  C14  H142  single    0.970  0.020  1.090
 C78  C15  C16   aromatic  1.392  0.020  1.392
 C78  C15  C18   aromatic  1.392  0.020  1.392
 C78  C16  C17   aromatic  1.388  0.020  1.388
 C78  C16  H161  single    0.930  0.020  1.080
 C78  C17  C20   aromatic  1.386  0.020  1.386
 C78  C17  H171  single    0.930  0.020  1.080
 C78  C18  C19   aromatic  1.386  0.020  1.386
 C78  C18  H181  single    0.930  0.020  1.080
 C78  C19  C20   aromatic  1.384  0.020  1.384
 C78  C19  H191  single    0.930  0.020  1.080
 C78  C20  O23   single    1.380  0.020  1.380
 C78  C21  O22   double    1.220  0.020  1.220
 C78  C21  N28   single    1.342  0.020  1.342
 C78  O23  P24   single    1.608  0.020  1.608
 C78  P24  O25   single    1.593  0.020  1.593
 C78  P24  O26   double    1.474  0.020  1.474
 C78  P24  O27   single    1.590  0.020  1.590
 C78  O25  H251  single    0.850  0.020  0.980
 C78  O27  H271  single    0.850  0.020  0.980
 C78  N28  C29   single    1.457  0.020  1.457
 C78  N28  H281  single    0.860  0.020  1.020
 C78  C29  C30   single    1.541  0.020  1.541
 C78  C29  C34   single    1.534  0.020  1.534
 C78  C29  C35   single    1.543  0.020  1.543
 C78  C30  C31   single    1.527  0.020  1.527
 C78  C30  H301  single    0.970  0.020  1.090
 C78  C30  H302  single    0.970  0.020  1.090
 C78  C31  C32   single    1.523  0.020  1.523
 C78  C31  H311  single    0.970  0.020  1.090
 C78  C31  H312  single    0.970  0.020  1.090
 C78  C32  C33   single    1.524  0.020  1.524
 C78  C32  H321  single    0.970  0.020  1.090
 C78  C32  H322  single    0.970  0.020  1.090
 C78  C33  C34   single    1.525  0.020  1.525
 C78  C33  H331  single    0.970  0.020  1.090
 C78  C33  H332  single    0.970  0.020  1.090
 C78  C34  H341  single    0.970  0.020  1.090
 C78  C34  H342  single    0.970  0.020  1.090
 C78  C35  O36   double    1.222  0.020  1.222
 C78  C35  N37   single    1.339  0.020  1.339
 C78  N37  C38   single    1.444  0.020  1.444
 C78  N37  H371  single    0.860  0.020  1.020
 C78  C38  C39   single    1.531  0.020  1.531
 C78  C38  C43   single    1.536  0.020  1.536
 C78  C38  H381  single    0.970  0.020  1.090
 C78  C39  C40   single    1.526  0.020  1.526
 C78  C39  H391  single    0.970  0.020  1.090
 C78  C39  H392  single    0.970  0.020  1.090
 C78  C40  C41   single    1.525  0.020  1.525
 C78  C40  H401  single    0.970  0.020  1.090
 C78  C40  H402  single    0.970  0.020  1.090
 C78  C41  C42   single    1.524  0.020  1.524
 C78  C41  H411  single    0.970  0.020  1.090
 C78  C41  H412  single    0.970  0.020  1.090
 C78  C42  C43   single    1.535  0.020  1.535
 C78  C42  H421  single    0.970  0.020  1.090
 C78  C42  H422  single    0.970  0.020  1.090
 C78  C43  C44   single    1.527  0.020  1.527
 C78  C43  H431  single    0.970  0.020  1.090
 C78  C44  N45   single    1.339  0.020  1.339
 C78  C44  O46   double    1.228  0.020  1.228
 C78  N45  H451  single    0.860  0.020  1.020
 C78  N45  H452  single    0.860  0.020  1.020

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
 C78  HN12  N1   HN11  113.05  3.000
 C78  HN12  N1   C2    116.89  3.000
 C78  HN11  N1   C2    116.85  3.000
 C78  C6    C2   C3    118.33  3.000
 C78  C6    C2   N1    120.90  3.000
 C78  C3    C2   N1    120.72  3.000
 C78  HC31  C3   C4    120.03  3.000
 C78  HC31  C3   C2    119.72  3.000
 C78  C4    C3   C2    120.23  3.000
 C78  HC41  C4   C5    120.06  3.000
 C78  HC41  C4   C3    119.02  3.000
 C78  C5    C4   C3    120.91  3.000
 C78  HC51  C5   C7    120.29  3.000
 C78  HC51  C5   C4    120.41  3.000
 C78  C7    C5   C4    119.30  3.000
 C78  C8    C7   C6    120.30  3.000
 C78  C8    C7   C5    119.45  3.000
 C78  C6    C7   C5    120.18  3.000
 C78  HC61  C6   C7    120.06  3.000
 C78  HC61  C6   C2    118.90  3.000
 C78  C7    C6   C2    121.04  3.000
 C78  HC82  C8   HC81  107.50  3.000
 C78  HC82  C8   O9    110.84  3.000
 C78  HC81  C8   O9    104.42  3.000
 C78  HC82  C8   C7    110.54  3.000
 C78  HC81  C8   C7    109.86  3.000
 C78  O9    C8   C7    113.35  3.000
 C78  C10   O9   C8    116.90  3.000
 C78  N12   C10  O11   125.87  3.000
 C78  N12   C10  O9    110.06  3.000
 C78  O11   C10  O9    124.06  3.000
 C78  H121  N12  C13   117.83  3.000
 C78  H121  N12  C10   118.75  3.000
 C78  C13   N12  C10   123.42  3.000
 C78  H131  C13  C21   110.54  3.000
 C78  H131  C13  C14   108.79  3.000
 C78  C21   C13  C14   108.97  3.000
 C78  H131  C13  N12   107.82  3.000
 C78  C21   C13  N12   109.08  3.000
 C78  C14   C13  N12   111.64  3.000
 C78  H142  C14  H141  106.78  3.000
 C78  H142  C14  C15   110.45  3.000
 C78  H141  C14  C15   110.68  3.000
 C78  H142  C14  C13   108.75  3.000
 C78  H141  C14  C13   109.04  3.000
 C78  C15   C14  C13   111.03  3.000
 C78  C18   C15  C16   118.26  3.000
 C78  C18   C15  C14   120.77  3.000
 C78  C16   C15  C14   120.91  3.000
 C78  H161  C16  C17   118.84  3.000
 C78  H161  C16  C15   119.80  3.000
 C78  C17   C16  C15   121.35  3.000
 C78  H171  C17  C20   120.98  3.000
 C78  H171  C17  C16   119.98  3.000
 C78  C20   C17  C16   119.04  3.000
 C78  H181  C18  C19   118.91  3.000
 C78  H181  C18  C15   119.93  3.000
 C78  C19   C18  C15   121.16  3.000
 C78  H191  C19  C20   119.86  3.000
 C78  H191  C19  C18   120.76  3.000
 C78  C20   C19  C18   119.37  3.000
 C78  O23   C20  C19   117.83  3.000
 C78  O23   C20  C17   121.35  3.000
 C78  C19   C20  C17   120.79  3.000
 C78  N28   C21  O22   123.66  3.000
 C78  N28   C21  C13   115.46  3.000
 C78  O22   C21  C13   120.83  3.000
 C78  P24   O23  C20   124.22  3.000
 C78  O27   P24  O26   116.82  3.000
 C78  O27   P24  O25   102.59  3.000
 C78  O26   P24  O25   117.14  3.000
 C78  O27   P24  O23   106.36  3.000
 C78  O26   P24  O23   111.81  3.000
 C78  O25   P24  O23   100.28  3.000
 C78  H251  O25  P24   114.32  3.000
 C78  H271  O27  P24   114.35  3.000
 C78  H281  N28  C29   118.33  3.000
 C78  H281  N28  C21   118.27  3.000
 C78  C29   N28  C21   123.35  3.000
 C78  C35   C29  C34   111.22  3.000
 C78  C35   C29  C30   107.48  3.000
 C78  C34   C29  C30   109.26  3.000
 C78  C35   C29  N28   109.42  3.000
 C78  C34   C29  N28   111.33  3.000
 C78  C30   C29  N28   107.99  3.000
 C78  H302  C30  H301  106.54  3.000
 C78  H302  C30  C31   109.00  3.000
 C78  H301  C30  C31   110.33  3.000
 C78  H302  C30  C29   107.64  3.000
 C78  H301  C30  C29   110.11  3.000
 C78  C31   C30  C29   112.98  3.000
 C78  H312  C31  H311  105.61  3.000
 C78  H312  C31  C32   110.55  3.000
 C78  H311  C31  C32   109.51  3.000
 C78  H312  C31  C30   108.64  3.000
 C78  H311  C31  C30   110.75  3.000
 C78  C32   C31  C30   111.60  3.000
 C78  H322  C32  H321  106.65  3.000
 C78  H322  C32  C33   109.25  3.000
 C78  H321  C32  C33   110.56  3.000
 C78  H322  C32  C31   109.19  3.000
 C78  H321  C32  C31   110.08  3.000
 C78  C33   C32  C31   111.00  3.000
 C78  H332  C33  H331  106.11  3.000
 C78  H332  C33  C34   109.05  3.000
 C78  H331  C33  C34   110.23  3.000
 C78  H332  C33  C32   110.23  3.000
 C78  H331  C33  C32   109.79  3.000
 C78  C34   C33  C32   111.30  3.000
 C78  H342  C34  H341  106.71  3.000
 C78  H342  C34  C33   110.66  3.000
 C78  H341  C34  C33   108.96  3.000
 C78  H342  C34  C29   110.18  3.000
 C78  H341  C34  C29   108.36  3.000
 C78  C33   C34  C29   111.81  3.000
 C78  N37   C35  O36   124.00  3.000
 C78  N37   C35  C29   114.25  3.000
 C78  O36   C35  C29   121.61  3.000
 C78  H371  N37  C38   115.25  3.000
 C78  H371  N37  C35   119.45  3.000
 C78  C38   N37  C35   124.95  3.000
 C78  H381  C38  C43   106.07  3.000
 C78  H381  C38  C39   107.64  3.000
 C78  C43   C38  C39   112.38  3.000
 C78  H381  C38  N37   106.72  3.000
 C78  C43   C38  N37   111.71  3.000
 C78  C39   C38  N37   111.89  3.000
 C78  H392  C39  H391  106.40  3.000
 C78  H392  C39  C40   110.50  3.000
 C78  H391  C39  C40   110.03  3.000
 C78  H392  C39  C38   108.68  3.000
 C78  H391  C39  C38   109.93  3.000
 C78  C40   C39  C38   111.18  3.000
 C78  H402  C40  H401  106.39  3.000
 C78  H402  C40  C41   109.16  3.000
 C78  H401  C40  C41   110.31  3.000
 C78  H402  C40  C39   109.33  3.000
 C78  H401  C40  C39   109.82  3.000
 C78  C41   C40  C39   111.69  3.000
 C78  H412  C41  H411  106.26  3.000
 C78  H412  C41  C42   109.74  3.000
 C78  H411  C41  C42   109.81  3.000
 C78  H412  C41  C40   110.24  3.000
 C78  H411  C41  C40   109.82  3.000
 C78  C42   C41  C40   110.87  3.000
 C78  H422  C42  H421  105.40  3.000
 C78  H422  C42  C43   107.69  3.000
 C78  H421  C42  C43   111.68  3.000
 C78  H422  C42  C41   109.25  3.000
 C78  H421  C42  C41   110.91  3.000
 C78  C43   C42  C41   111.65  3.000
 C78  H431  C43  C44   105.93  3.000
 C78  H431  C43  C42   108.33  3.000
 C78  C44   C43  C42   112.90  3.000
 C78  H431  C43  C38   107.78  3.000
 C78  C44   C43  C38   113.21  3.000
 C78  C42   C43  C38   108.45  3.000
 C78  O46   C44  N45   121.43  3.000
 C78  O46   C44  C43   123.21  3.000
 C78  N45   C44  C43   115.35  3.000
 C78  H452  N45  H451  117.14  3.000
 C78  H452  N45  C44   120.02  3.000
 C78  H451  N45  C44   122.57  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
 C78  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 C78  CONST_02  C5    C7   C6   C2      0.00   0.0  0
 C78  CONST_03  C7    C6   C2   C3      0.00   0.0  0
 C78  CONST_04  C7    C5   C4   C3      0.00   0.0  0
 C78  CONST_05  C6    C2   C3   C4      0.00   0.0  0
 C78  CONST_06  C6    C7   C5   C4      0.00   0.0  0
 C78  CONST_07  C20   C17  C16  C15     0.00   0.0  0
 C78  CONST_08  C20   C19  C18  C15     0.00   0.0  0
 C78  CONST_09  C19   C18  C15  C16     0.00   0.0  0
 C78  CONST_10  C19   C20  C17  C16     0.00   0.0  0
 C78  CONST_11  C18   C15  C16  C17     0.00   0.0  0
 C78  CONST_12  C18   C19  C20  C17     0.00   0.0  0
 C78  CONST_13  C4    C3   C2   N1    180.00   0.0  0
 C78  CONST_14  C7    C6   C2   N1    180.00   0.0  0
 C78  CONST_15  C8    C7   C6   C2    180.00   0.0  0
 C78  CONST_16  C8    C7   C5   C4    180.00   0.0  0
 C78  CONST_17  C17   C16  C15  C14   180.00   0.0  0
 C78  CONST_18  C19   C18  C15  C14   180.00   0.0  0
 C78  CONST_19  O23   C20  C17  C16   180.00   0.0  0
 C78  CONST_20  O23   C20  C19  C18   180.00   0.0  0
 C78  CONST_21  HC41  C4   C3   C2    180.00   0.0  0
 C78  CONST_22  HC61  C6   C2   C3    180.00   0.0  0
 C78  CONST_23  HC51  C5   C4   C3    180.00   0.0  0
 C78  CONST_24  HC31  C3   C4   C5    180.00   0.0  0
 C78  CONST_25  H171  C17  C16  C15   180.00   0.0  0
 C78  CONST_26  H191  C19  C18  C15   180.00   0.0  0
 C78  CONST_27  H181  C18  C15  C16   180.00   0.0  0
 C78  CONST_28  H161  C16  C15  C18   180.00   0.0  0
 C78  CONST_29  C38   N37  C35  C29   180.00   0.0  0
 C78  CONST_32  C29   N28  C21  C13   180.00   0.0  0
 C78  CONST_33  C29   N28  C21  O22     0.00   0.0  0
 C78  CONST_34  C38   N37  C35  O36     0.00   0.0  0
 C78  CONST_35  H371  N37  C35  C29     0.00   0.0  0
 C78  CONST_36  H451  N45  C44  C43     0.00   0.0  0
 C78  CONST_37  H452  N45  C44  C43   180.00   0.0  0
 C78  CONST_38  H281  N28  C21  C13     0.00   0.0  0
 C78  Var_01    C32   C31  C30  C29   -53.98  30.0  1
 C78  Var_02    C32   C33  C34  C29    57.60  30.0  1
 C78  Var_03    C33   C32  C31  C30    53.94  30.0  1
 C78  Var_04    C34   C33  C32  C31   -55.94  30.0  1
 C78  Var_05    C41   C40  C39  C38    53.27  30.0  1
 C78  Var_06    C42   C41  C40  C39   -54.78  30.0  1
 C78  Var_07    C43   C42  C41  C40    57.85  30.0  1
 C78  Var_08    O9    C8   C7   C5    140.14  30.0  2
 C78  Var_09    C16   C15  C14  C13   -91.27  30.0  2
 C78  Var_10    O25   P24  O23  C20   -90.20  30.0  3
 C78  Var_11    O11   C10  O9   C8     -0.93  30.0  3
 C78  Var_12    C13   N12  C10  O9   -179.61  30.0  2

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
 C78  chir_01  C13  N12  C14  C21  negativ
 C78  chir_02  C29  C30  C34  C35  negativ
 C78  chir_03  C38  N37  C43  C39  negativ
 C78  chir_04  C43  C38  C42  C44  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 C78  plan-1  N1    0.020
 C78  plan-1  C2    0.020
 C78  plan-1  C3    0.020
 C78  plan-1  C4    0.020
 C78  plan-1  C5    0.020
 C78  plan-1  C7    0.020
 C78  plan-1  C6    0.020
 C78  plan-1  C8    0.020
 C78  plan-1  HC31  0.020
 C78  plan-1  HC41  0.020
 C78  plan-1  HC51  0.020
 C78  plan-1  HC61  0.020
 C78  plan-2  O9    0.020
 C78  plan-2  C10   0.020
 C78  plan-2  O11   0.020
 C78  plan-2  N12   0.020
 C78  plan-3  C14   0.020
 C78  plan-3  C15   0.020
 C78  plan-3  C16   0.020
 C78  plan-3  C17   0.020
 C78  plan-3  C18   0.020
 C78  plan-3  C19   0.020
 C78  plan-3  C20   0.020
 C78  plan-3  O23   0.020
 C78  plan-3  H161  0.020
 C78  plan-3  H171  0.020
 C78  plan-3  H181  0.020
 C78  plan-3  H191  0.020
 C78  plan-4  C13   0.020
 C78  plan-4  C21   0.020
 C78  plan-4  O22   0.020
 C78  plan-4  N28   0.020
 C78  plan-4  C29   0.020
 C78  plan-4  H281  0.020
 C78  plan-5  C29   0.020
 C78  plan-5  C35   0.020
 C78  plan-5  O36   0.020
 C78  plan-5  N37   0.020
 C78  plan-5  C38   0.020
 C78  plan-5  H371  0.020
 C78  plan-6  C43   0.020
 C78  plan-6  C44   0.020
 C78  plan-6  N45   0.020
 C78  plan-6  O46   0.020
 C78  plan-6  H451  0.020
 C78  plan-6  H452  0.020
 C78  plan-7  N1    0.020
 C78  plan-7  C2    0.020
 C78  plan-7  HN11  0.020
 C78  plan-7  HN12  0.020

