# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 08:38:35 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)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
 1C5  1C5  N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine  ligand  80  41  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1C5
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
 1C5  C1    C  CH2   0  -0.429   0.2458  19.9098  19.7390
 1C5  C2    C  CH2   0  -0.432   1.2173  20.8925  20.3838
 1C5  C3    C  CH2   0  -0.413   2.6659  20.5289  20.0717
 1C5  C4    C  CH1   0  -0.221   3.0029  19.0971  20.4902
 1C5  C5    C  CH2   0  -0.423   2.0239  18.1246  19.8301
 1C5  C6    C  CH2   0  -0.427   0.5722  18.4756  20.1419
 1C5  C7    C  CH2   0  -0.423   4.4602  18.7562  20.1743
 1C5  C8    C  CH2   0  -0.415   4.9360  17.4810  20.8628
 1C5  C9    C  CH1   0  -0.225   6.3657  17.0582  20.5349
 1C5  C10   C  C     0   0.528   7.4180  18.0480  21.0440
 1C5  C12   C  CH1   0  -0.203   6.9523  15.4957  17.1247
 1C5  C13   C  CH2   0  -0.478   5.6070  15.1190  16.5033
 1C5  C14   C  CH2   0  -0.578   5.5822  15.2232  14.9837
 1C5  C15   C  C     0   0.544   5.7155  16.6079  14.4032
 1C5  C17   C  CH1   0  -0.216  10.0853  13.4196  17.0611
 1C5  C18   C  CH2   0  -0.526   9.8953  12.5246  18.3046
 1C5  C19   C  CR6   0   0.147  10.6653  11.2444  18.1755
 1C5  C20   C  CR16  0  -0.296  10.1213  10.1569  17.4979
 1C5  C21   C  CR16  0  -0.293  10.8364   8.9814  17.3355
 1C5  C22   C  CR6   0   0.341  12.1161   8.8929  17.8606
 1C5  C23   C  CR16  0  -0.294  12.6844   9.9586  18.5365
 1C5  C24   C  CR16  0  -0.306  11.9515  11.1268  18.6927
 1C5  C26   C  CH3   0  -0.784  13.7142  13.6664  16.0736
 1C5  N1    N  NH2   0  -0.805   8.5512  18.1178  20.3337
 1C5  N2    N  NH1   0  -0.652   6.5414  16.7634  19.1332
 1C5  N3    N  NH1   0  -0.636   7.9638  14.5373  16.7614
 1C5  N4    N  NH1   0  -0.618  11.4604  13.7902  16.8886
 1C5  O1    O  O     0  -0.487   7.2257  18.6896  22.0658
 1C5  O3    O  O     0  -0.448   6.1041  16.8308  13.2835
 1C5  O4    O  OH1   0  -0.588   5.3228  17.5625  15.2378
 1C5  O6    O  O     0  -0.486  11.8603  12.5413  15.0453
 1C5  O4P   O  O2    0  -0.616  12.8175   7.7060  17.7533
 1C5  O1P   O  O     0  -0.694  12.8400   7.4678  15.1351
 1C5  O2P   O  OH1   0  -0.724  14.0795   5.9064  16.8320
 1C5  O3P   O  OH1   0  -0.729  14.8734   8.3145  16.4991
 1C5  P     P  P     0   1.431  13.5996   7.3586  16.3941
 1C5  H11   H  HCH2  0   0.224  -0.7829  20.1565  20.0132
 1C5  H12A  H  HCH2  0   0.206   0.3076  20.0032  18.6490
 1C5  H21A  H  HCH2  0   0.224   1.0049  21.9107  20.0482
 1C5  H22   H  HCH2  0   0.207   1.0696  20.8874  21.4695
 1C5  H31   H  HCH2  0   0.203   2.8442  20.6362  18.9945
 1C5  H32   H  HCH2  0   0.222   3.3441  21.2287  20.5685
 1C5  H4    H  HCH1  0   0.204   2.8700  19.0290  21.5795
 1C5  H51   H  HCH2  0   0.202   2.1815  18.1537  18.7443
 1C5  H52   H  HCH2  0   0.229   2.2283  17.0974  20.1420
 1C5  H61   H  HCH2  0   0.207   0.3959  18.3525  21.2162
 1C5  H62   H  HCH2  0   0.224  -0.0994  17.7765  19.6372
 1C5  H71   H  HCH2  0   0.201   4.5672  18.6730  19.0858
 1C5  H72   H  HCH2  0   0.229   5.0942  19.5923  20.4844
 1C5  H81   H  HCH2  0   0.236   4.8497  17.5998  21.9443
 1C5  H82   H  HCH2  0   0.242   4.2905  16.6413  20.5947
 1C5  H9    H  HCH1  0   0.307   6.5691  16.1277  21.0732
 1C5  H12   H  HCH1  0   0.284   7.2568  16.4843  16.7684
 1C5  H131  H  HCH2  0   0.273   5.3609  14.0929  16.7868
 1C5  H132  H  HCH2  0   0.270   4.8272  15.7472  16.9357
 1C5  H141  H  HCH2  0   0.279   6.3502  14.5979  14.5262
 1C5  H142  H  HCH2  0   0.306   4.6281  14.8275  14.6206
 1C5  H17   H  HCH1  0   0.295   9.7735  12.8682  16.1730
 1C5  H181  H  HCH2  0   0.267  10.2253  13.0766  19.1877
 1C5  H182  H  HCH2  0   0.270   8.8306  12.3218  18.4375
 1C5  H20   H  HCR6  0   0.254   9.1189  10.2238  17.0912
 1C5  H21   H  HCR6  0   0.273  10.3970   8.1379  16.8198
 1C5  H23   H  HCR6  0   0.271  13.6813   9.8752  18.9492
 1C5  H24   H  HCR6  0   0.255  12.3940  11.9565  19.2303
 1C5  H261  H  HCH3  0   0.261  14.2576  13.4509  15.1575
 1C5  H262  H  HCH3  0   0.259  13.8296  14.7223  16.3174
 1C5  H263  H  HCH3  0   0.267  14.1681  13.0926  16.8839
 1C5  HN11  H  HNH2  0   0.404   9.3110  18.6913  20.6624
 1C5  HN12  H  HNH2  0   0.403   8.7254  17.5359  19.5313
 1C5  HN2   H  HNH1  0   0.405   6.4702  17.5267  18.4781
 1C5  HN3   H  HNH1  0   0.410   7.6679  13.6494  16.3853
 1C5  HN4   H  HNH1  0   0.399  11.8691  14.3851  17.5927
 1C5  HO4   H  HOH1  0   0.483   5.4013  18.4295  14.8118
 1C5  HOP2  H  HOH1  0   0.507  14.3313   5.3395  16.0906
 1C5  HOP3  H  HOH1  0   0.502  15.2198   8.5995  15.6430
 1C5  C11   C  C     0   0.557   6.8163  15.5398  18.6480
 1C5  C16   C  C     0   0.586   9.2154  14.6551  17.2320
 1C5  O2    O  O     0  -0.468   6.9304  14.5388  19.3315
 1C5  C25   C  C     0   0.517  12.2646  13.2740  15.9331
 1C5  O5    O  O     0  -0.482   9.6148  15.6543  17.8109

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
 1C5  C1   C2    single    1.525  0.020  1.525
 1C5  C1   C6    single    1.525  0.020  1.525
 1C5  C1   H11   single    0.970  0.020  1.090
 1C5  C1   H12A  single    0.970  0.020  1.090
 1C5  C2   C3    single    1.526  0.020  1.526
 1C5  C2   H21A  single    0.970  0.020  1.090
 1C5  C2   H22   single    0.970  0.020  1.090
 1C5  C3   C4    single    1.529  0.020  1.529
 1C5  C3   H31   single    0.970  0.020  1.090
 1C5  C3   H32   single    0.970  0.020  1.090
 1C5  C4   C5    single    1.530  0.020  1.530
 1C5  C4   C7    single    1.530  0.020  1.530
 1C5  C4   H4    single    0.970  0.020  1.090
 1C5  C5   C6    single    1.526  0.020  1.526
 1C5  C5   H51   single    0.970  0.020  1.090
 1C5  C5   H52   single    0.970  0.020  1.090
 1C5  C6   H61   single    0.970  0.020  1.090
 1C5  C6   H62   single    0.970  0.020  1.090
 1C5  C7   C8    single    1.525  0.020  1.525
 1C5  C7   H71   single    0.970  0.020  1.090
 1C5  C7   H72   single    0.970  0.020  1.090
 1C5  C8   C9    single    1.527  0.020  1.527
 1C5  C8   H81   single    0.970  0.020  1.090
 1C5  C8   H82   single    0.970  0.020  1.090
 1C5  C9   C10   single    1.532  0.020  1.532
 1C5  C9   N2    single    1.443  0.020  1.443
 1C5  C9   H9    single    0.970  0.020  1.090
 1C5  C10  N1    single    1.339  0.020  1.339
 1C5  C10  O1    double    1.222  0.020  1.222
 1C5  C11  C12   single    1.530  0.020  1.530
 1C5  C11  N2    single    1.345  0.020  1.345
 1C5  C11  O2    double    1.217  0.020  1.217
 1C5  C12  C13   single    1.529  0.020  1.529
 1C5  C12  N3    single    1.440  0.020  1.440
 1C5  C12  H12   single    0.970  0.020  1.090
 1C5  C13  C14   single    1.523  0.020  1.523
 1C5  C13  H131  single    0.970  0.020  1.090
 1C5  C13  H132  single    0.970  0.020  1.090
 1C5  C14  C15   single    1.507  0.020  1.507
 1C5  C14  H141  single    0.970  0.020  1.090
 1C5  C14  H142  single    0.970  0.020  1.090
 1C5  C15  O3    double    1.206  0.020  1.206
 1C5  C15  O4    single    1.327  0.020  1.327
 1C5  C16  C17   single    1.521  0.020  1.521
 1C5  C16  N3    single    1.342  0.020  1.342
 1C5  C16  O5    double    1.222  0.020  1.222
 1C5  C17  C18   single    1.544  0.020  1.544
 1C5  C17  N4    single    1.435  0.020  1.435
 1C5  C17  H17   single    0.970  0.020  1.090
 1C5  C18  C19   single    1.499  0.020  1.499
 1C5  C18  H181  single    0.970  0.020  1.090
 1C5  C18  H182  single    0.970  0.020  1.090
 1C5  C19  C20   aromatic  1.392  0.020  1.392
 1C5  C19  C24   aromatic  1.391  0.020  1.391
 1C5  C20  C21   aromatic  1.385  0.020  1.385
 1C5  C20  H20   single    0.930  0.020  1.080
 1C5  C21  C22   aromatic  1.386  0.020  1.386
 1C5  C21  H21   single    0.930  0.020  1.080
 1C5  C22  C23   aromatic  1.384  0.020  1.384
 1C5  C22  O4P   single    1.383  0.020  1.383
 1C5  C23  C24   aromatic  1.388  0.020  1.388
 1C5  C23  H23   single    0.930  0.020  1.080
 1C5  C24  H24   single    0.930  0.020  1.080
 1C5  C25  C26   single    1.508  0.020  1.508
 1C5  C25  N4    single    1.351  0.020  1.351
 1C5  C25  O6    double    1.220  0.020  1.220
 1C5  C26  H261  single    0.970  0.020  1.090
 1C5  C26  H262  single    0.970  0.020  1.090
 1C5  C26  H263  single    0.970  0.020  1.090
 1C5  N1   HN11  single    0.860  0.020  1.020
 1C5  N1   HN12  single    0.860  0.020  1.020
 1C5  N2   HN2   single    0.860  0.020  1.020
 1C5  N3   HN3   single    0.860  0.020  1.020
 1C5  N4   HN4   single    0.860  0.020  1.020
 1C5  O4   HO4   single    0.850  0.020  0.980
 1C5  O4P  P     single    1.606  0.020  1.606
 1C5  O1P  P     double    1.475  0.020  1.475
 1C5  O2P  P     single    1.591  0.020  1.591
 1C5  O2P  HOP2  single    0.850  0.020  0.980
 1C5  O3P  P     single    1.596  0.020  1.596
 1C5  O3P  HOP3  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
 1C5  H12A  C1   H11   106.47  3.000
 1C5  H12A  C1   C6    109.33  3.000
 1C5  H11   C1   C6    110.33  3.000
 1C5  H12A  C1   C2    109.26  3.000
 1C5  H11   C1   C2    110.37  3.000
 1C5  C6    C1   C2    110.98  3.000
 1C5  H22   C2   H21A  106.41  3.000
 1C5  H22   C2   C3    109.24  3.000
 1C5  H21A  C2   C3    110.10  3.000
 1C5  H22   C2   C1    109.28  3.000
 1C5  H21A  C2   C1    110.29  3.000
 1C5  C3    C2   C1    111.39  3.000
 1C5  H32   C3   H31   106.42  3.000
 1C5  H32   C3   C4    109.76  3.000
 1C5  H31   C3   C4    108.93  3.000
 1C5  H32   C3   C2    110.07  3.000
 1C5  H31   C3   C2    109.38  3.000
 1C5  C4    C3   C2    112.11  3.000
 1C5  H4    C4   C7    107.82  3.000
 1C5  H4    C4   C5    108.11  3.000
 1C5  C7    C4   C5    112.27  3.000
 1C5  H4    C4   C3    107.61  3.000
 1C5  C7    C4   C3    111.23  3.000
 1C5  C5    C4   C3    109.64  3.000
 1C5  H52   C5   H51   106.28  3.000
 1C5  H52   C5   C6    109.63  3.000
 1C5  H51   C5   C6    109.43  3.000
 1C5  H52   C5   C4    110.78  3.000
 1C5  H51   C5   C4    108.55  3.000
 1C5  C6    C5   C4    111.99  3.000
 1C5  H62   C6   H61   106.38  3.000
 1C5  H62   C6   C5    110.07  3.000
 1C5  H61   C6   C5    109.13  3.000
 1C5  H62   C6   C1    110.37  3.000
 1C5  H61   C6   C1    109.29  3.000
 1C5  C5    C6   C1    111.47  3.000
 1C5  H72   C7   H71   106.42  3.000
 1C5  H72   C7   C8    109.28  3.000
 1C5  H71   C7   C8    110.74  3.000
 1C5  H72   C7   C4    108.86  3.000
 1C5  H71   C7   C4    108.35  3.000
 1C5  C8    C7   C4    112.97  3.000
 1C5  H82   C8   H81   106.27  3.000
 1C5  H82   C8   C9    106.72  3.000
 1C5  H81   C8   C9    108.49  3.000
 1C5  H82   C8   C7    110.34  3.000
 1C5  H81   C8   C7    109.37  3.000
 1C5  C9    C8   C7    115.26  3.000
 1C5  H9    C9   N2    106.35  3.000
 1C5  H9    C9   C10   104.97  3.000
 1C5  N2    C9   C10   111.79  3.000
 1C5  H9    C9   C8    107.69  3.000
 1C5  N2    C9   C8    112.28  3.000
 1C5  C10   C9   C8    113.14  3.000
 1C5  O1    C10  N1    123.32  3.000
 1C5  O1    C10  C9    120.61  3.000
 1C5  N1    C10  C9    116.02  3.000
 1C5  H12   C12  N3    108.89  3.000
 1C5  H12   C12  C13   109.58  3.000
 1C5  N3    C12  C13   110.58  3.000
 1C5  H12   C12  C11   108.84  3.000
 1C5  N3    C12  C11   109.44  3.000
 1C5  C13   C12  C11   109.48  3.000
 1C5  H132  C13  H131  106.08  3.000
 1C5  H132  C13  C14   110.15  3.000
 1C5  H131  C13  C14   108.63  3.000
 1C5  H132  C13  C12   109.03  3.000
 1C5  H131  C13  C12   108.91  3.000
 1C5  C14   C13  C12   113.76  3.000
 1C5  H142  C14  H141  105.50  3.000
 1C5  H142  C14  C15   106.34  3.000
 1C5  H141  C14  C15   107.63  3.000
 1C5  H142  C14  C13   108.67  3.000
 1C5  H141  C14  C13   111.57  3.000
 1C5  C15   C14  C13   116.46  3.000
 1C5  O4    C15  O3    123.11  3.000
 1C5  O4    C15  C14   113.10  3.000
 1C5  O3    C15  C14   123.77  3.000
 1C5  H17   C17  N4    107.86  3.000
 1C5  H17   C17  C18   109.12  3.000
 1C5  N4    C17  C18   111.38  3.000
 1C5  H17   C17  C16   109.80  3.000
 1C5  N4    C17  C16   110.61  3.000
 1C5  C18   C17  C16   108.06  3.000
 1C5  H182  C18  H181  106.86  3.000
 1C5  H182  C18  C19   110.64  3.000
 1C5  H181  C18  C19   110.23  3.000
 1C5  H182  C18  C17   109.01  3.000
 1C5  H181  C18  C17   108.73  3.000
 1C5  C19   C18  C17   111.25  3.000
 1C5  C24   C19  C20   118.44  3.000
 1C5  C24   C19  C18   120.99  3.000
 1C5  C20   C19  C18   120.55  3.000
 1C5  H20   C20  C21   119.06  3.000
 1C5  H20   C20  C19   119.72  3.000
 1C5  C21   C20  C19   121.21  3.000
 1C5  H21   C21  C22   120.39  3.000
 1C5  H21   C21  C20   120.51  3.000
 1C5  C22   C21  C20   119.10  3.000
 1C5  O4P   C22  C23   119.38  3.000
 1C5  O4P   C22  C21   119.58  3.000
 1C5  C23   C22  C21   121.00  3.000
 1C5  H23   C23  C24   120.56  3.000
 1C5  H23   C23  C22   120.34  3.000
 1C5  C24   C23  C22   119.10  3.000
 1C5  H24   C24  C23   119.00  3.000
 1C5  H24   C24  C19   119.83  3.000
 1C5  C23   C24  C19   121.16  3.000
 1C5  H263  C26  H262  107.41  3.000
 1C5  H263  C26  H261  108.27  3.000
 1C5  H262  C26  H261  109.13  3.000
 1C5  H263  C26  C25   109.39  3.000
 1C5  H262  C26  C25   112.01  3.000
 1C5  H261  C26  C25   110.51  3.000
 1C5  HN12  N1   HN11  117.32  3.000
 1C5  HN12  N1   C10   122.63  3.000
 1C5  HN11  N1   C10   119.67  3.000
 1C5  HN2   N2   C11   117.96  3.000
 1C5  HN2   N2   C9    117.89  3.000
 1C5  C11   N2   C9    124.14  3.000
 1C5  HN3   N3   C16   118.78  3.000
 1C5  HN3   N3   C12   118.29  3.000
 1C5  C16   N3   C12   120.54  3.000
 1C5  HN4   N4   C25   118.54  3.000
 1C5  HN4   N4   C17   117.19  3.000
 1C5  C25   N4   C17   123.83  3.000
 1C5  HO4   O4   C15   110.06  3.000
 1C5  P     O4P  C22   119.88  3.000
 1C5  HOP2  O2P  P     113.75  3.000
 1C5  HOP3  O3P  P     113.85  3.000
 1C5  O3P   P    O2P   106.73  3.000
 1C5  O3P   P    O1P   115.03  3.000
 1C5  O2P   P    O1P   117.26  3.000
 1C5  O3P   P    O4P   101.74  3.000
 1C5  O2P   P    O4P    96.39  3.000
 1C5  O1P   P    O4P   117.11  3.000
 1C5  O2    C11  N2    124.39  3.000
 1C5  O2    C11  C12   121.79  3.000
 1C5  N2    C11  C12   113.81  3.000
 1C5  O5    C16  N3    122.86  3.000
 1C5  O5    C16  C17   122.05  3.000
 1C5  N3    C16  C17   115.00  3.000
 1C5  O6    C25  N4    123.14  3.000
 1C5  O6    C25  C26   122.86  3.000
 1C5  N4    C25  C26   114.00  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
 1C5  CONST_01  C22   C21  C20  C19     0.00   0.0  0
 1C5  CONST_02  C22   C23  C24  C19     0.00   0.0  0
 1C5  CONST_03  C23   C24  C19  C20     0.00   0.0  0
 1C5  CONST_04  C23   C22  C21  C20     0.00   0.0  0
 1C5  CONST_05  C24   C19  C20  C21     0.00   0.0  0
 1C5  CONST_06  C24   C23  C22  C21     0.00   0.0  0
 1C5  CONST_07  C21   C20  C19  C18   180.00   0.0  0
 1C5  CONST_08  C23   C24  C19  C18   180.00   0.0  0
 1C5  CONST_09  O4P   C22  C21  C20   180.00   0.0  0
 1C5  CONST_10  O4P   C22  C23  C24   180.00   0.0  0
 1C5  CONST_11  H21   C21  C20  C19   180.00   0.0  0
 1C5  CONST_12  H23   C23  C24  C19   180.00   0.0  0
 1C5  CONST_13  H24   C24  C19  C20   180.00   0.0  0
 1C5  CONST_14  H20   C20  C21  C22   180.00   0.0  0
 1C5  CONST_15  C12   C11  N2   C9    180.00   0.0  0
 1C5  CONST_16  O2    C11  N2   C9      0.00   0.0  0
 1C5  CONST_17  C17   C16  N3   C12   180.00   0.0  0
 1C5  CONST_18  O5    C16  N3   C12     0.00   0.0  0
 1C5  CONST_19  C26   C25  N4   C17   180.00   0.0  0
 1C5  CONST_20  O6    C25  N4   C17     0.00   0.0  0
 1C5  CONST_21  HN11  N1   C10  C9    180.00   0.0  0
 1C5  CONST_22  HN12  N1   C10  C9      0.00   0.0  0
 1C5  CONST_23  HN2   N2   C11  C12     0.00   0.0  0
 1C5  CONST_24  HN3   N3   C16  C17     0.00   0.0  0
 1C5  CONST_25  HN4   N4   C25  C26     0.00   0.0  0
 1C5  CONST_26  HO4   O4   C15  C14   180.00   0.0  0
 1C5  Var_01    C4    C3   C2   C1    -55.83  30.0  1
 1C5  Var_02    C4    C5   C6   C1     55.88  30.0  1
 1C5  Var_03    C5    C6   C1   C2    -54.67  30.0  1
 1C5  Var_04    C6    C1   C2   C3     54.58  30.0  1
 1C5  Var_05    C20   C19  C18  C17   -84.61  30.0  2
 1C5  Var_06    C9    C8   C7   C4    177.44  30.0  3
 1C5  Var_07    O1P   P    O4P  C22   -51.01  30.0  3
 1C5  Var_08    C15   C14  C13  C12   -66.47  30.0  3
 1C5  Var_09    O3    C15  C14  C13   157.17  30.0  3
 1C5  Var_10    H261  C26  C25  N4   -165.10  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
 1C5  chir_01  C4   C3  C5   C7   negativ
 1C5  chir_02  C9   N2  C8   C10  positiv
 1C5  chir_03  C12  N3  C11  C13  positiv
 1C5  chir_04  C17  N4  C16  C18  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
 1C5  plan-1  C14   0.020
 1C5  plan-1  C15   0.020
 1C5  plan-1  O3    0.020
 1C5  plan-1  O4    0.020
 1C5  plan-1  HO4   0.020
 1C5  plan-2  C18   0.020
 1C5  plan-2  C19   0.020
 1C5  plan-2  C20   0.020
 1C5  plan-2  C21   0.020
 1C5  plan-2  C22   0.020
 1C5  plan-2  C23   0.020
 1C5  plan-2  C24   0.020
 1C5  plan-2  O4P   0.020
 1C5  plan-2  H20   0.020
 1C5  plan-2  H21   0.020
 1C5  plan-2  H23   0.020
 1C5  plan-2  H24   0.020
 1C5  plan-3  C9    0.020
 1C5  plan-3  C12   0.020
 1C5  plan-3  N2    0.020
 1C5  plan-3  HN2   0.020
 1C5  plan-3  C11   0.020
 1C5  plan-3  O2    0.020
 1C5  plan-4  C12   0.020
 1C5  plan-4  C17   0.020
 1C5  plan-4  N3    0.020
 1C5  plan-4  HN3   0.020
 1C5  plan-4  C16   0.020
 1C5  plan-4  O5    0.020
 1C5  plan-5  C17   0.020
 1C5  plan-5  C26   0.020
 1C5  plan-5  N4    0.020
 1C5  plan-5  O6    0.020
 1C5  plan-5  HN4   0.020
 1C5  plan-5  C25   0.020
 1C5  plan-6  C9    0.020
 1C5  plan-6  C10   0.020
 1C5  plan-6  N1    0.020
 1C5  plan-6  O1    0.020
 1C5  plan-6  HN11  0.020
 1C5  plan-6  HN12  0.020

