# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 00:35:49 2020
#   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  77  41  .  2021-08-03  2021-08-03  
;
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  -0.3908   2.1299   9.8324
 1C5  C2    C  CH2    0  -0.432   0.6383   2.1869   8.7080
 1C5  C3    C  CH2    0  -0.428  -0.0064   1.9049   7.3545
 1C5  C4    C  CH1    0  -0.222  -0.7379   0.5619   7.3428
 1C5  C5    C  CH2    0  -0.422  -1.7641   0.5108   8.4747
 1C5  C6    C  CH2    0  -0.428  -1.1266   0.7935   9.8322
 1C5  C7    C  CH2    0  -0.421  -1.3554   0.2894   5.9734
 1C5  C8    C  CH2    0  -0.454  -1.8445  -1.1444   5.7960
 1C5  C9    C  CH1    0  -0.191  -2.1484  -1.4859   4.3343
 1C5  C10   C  C      0   0.524  -2.8670  -2.8319   4.2251
 1C5  C12   C  CH1    0  -0.229   0.6416  -0.4424   1.9988
 1C5  C13   C  CH2    0  -0.408   1.2293   0.6885   2.8598
 1C5  C14   C  CH2    0  -0.584   2.6569   1.0577   2.5024
 1C5  C15   C  C      0   0.420   3.3068   2.0811   3.4557
 1C5  C17   C  CH1    0  -0.198   1.4378  -0.1629  -1.7098
 1C5  C18   C  CH2    0  -0.552  -0.0103  -0.1904  -2.2522
 1C5  C19   C  CR6    0   0.129  -0.0740   0.2151  -3.6973
 1C5  C20   C  CR16   0  -0.305  -0.1877  -0.7288  -4.7139
 1C5  C21   C  CR16   0  -0.339  -0.2060  -0.3564  -6.0504
 1C5  C22   C  CR6    0   0.381  -0.0933   0.9869  -6.4158
 1C5  C23   C  CR16   0  -0.348  -0.0009   1.9398  -5.3988
 1C5  C24   C  CR16   0  -0.302   0.0159   1.5552  -4.0666
 1C5  C26   C  CH3    0  -0.775   3.3657  -2.6060  -3.8600
 1C5  N1    N  NH2    0  -0.798  -2.3196  -3.7360   3.4094
 1C5  N2    N  NH1    0  -0.656  -0.9361  -1.4122   3.5497
 1C5  N3    N  NH1    0  -0.639   0.6658  -0.1520   0.5882
 1C5  N4    N  NH1    0  -0.620   2.3772  -0.8317  -2.5663
 1C5  O1    O  O      0  -0.496  -3.8946  -3.0261   4.8599
 1C5  O3    O  O      0  -0.597   2.7304   2.3235   4.5345
 1C5  O4    O  OC    -1  -0.628   4.3863   2.5735   3.0667
 1C5  O6    O  O      0  -0.503   1.4603  -2.8906  -2.4431
 1C5  O4P   O  O2     0  -0.671  -0.0365   1.3637  -7.6993
 1C5  O1P   O  O      0  -0.880  -2.4085   2.3415  -7.8459
 1C5  O2P   O  OP    -1  -0.882  -0.9575   1.9712  -9.9416
 1C5  O3P   O  OP    -1  -0.875  -1.9706  -0.0360  -8.6962
 1C5  P     P  P      0   1.206  -1.5102   1.4115  -8.6429
 1C5  H11   H  HCH2   0   0.224   0.0896   2.2982  10.7996
 1C5  H12A  H  HCH2   0   0.206  -1.1159   2.9400   9.6979
 1C5  H21A  H  HCH2   0   0.206   1.4199   1.4424   8.8963
 1C5  H22   H  HCH2   0   0.224   1.1343   3.1610   8.6947
 1C5  H31   H  HCH2   0   0.230   0.7487   1.9249   6.5621
 1C5  H32   H  HCH2   0   0.201  -0.7235   2.7028   7.1247
 1C5  H4    H  HCH1   0   0.204   0.0095  -0.2224   7.5298
 1C5  H51   H  HCH2   0   0.203  -2.5412   1.2598   8.2779
 1C5  H52   H  HCH2   0   0.229  -2.2666  -0.4604   8.4951
 1C5  H61   H  HCH2   0   0.206  -0.4183  -0.0075  10.0717
 1C5  H62   H  HCH2   0   0.224  -1.8885   0.7783  10.6156
 1C5  H71   H  HCH2   0   0.230  -0.5995   0.5127   5.2156
 1C5  H72   H  HCH2   0   0.220  -2.1795   0.9891   5.7936
 1C5  H81   H  HCH2   0   0.254  -2.7399  -1.3200   6.3917
 1C5  H82   H  HCH2   0   0.235  -1.0835  -1.8408   6.1678
 1C5  H9    H  HCH1   0   0.287  -2.8465  -0.7459   3.9339
 1C5  H12   H  HCH1   0   0.277   1.2261  -1.3503   2.1620
 1C5  H131  H  HCH2   0   0.226   0.5818   1.5675   2.7836
 1C5  H132  H  HCH2   0   0.231   1.1946   0.3749   3.9043
 1C5  H141  H  HCH2   0   0.230   3.2823   0.1576   2.4993
 1C5  H142  H  HCH2   0   0.222   2.7073   1.4513   1.4838
 1C5  H17   H  HCH1   0   0.299   1.7548   0.8842  -1.6891
 1C5  H181  H  HCH2   0   0.265  -0.4368  -1.1824  -2.1133
 1C5  H182  H  HCH2   0   0.250  -0.6187   0.5018  -1.6661
 1C5  H20   H  HCR6   0   0.234  -0.2660  -1.7793  -4.4587
 1C5  H21   H  HCR6   0   0.239  -0.2950  -1.1083  -6.8225
 1C5  H23   H  HCR6   0   0.238   0.0704   2.9887  -5.6602
 1C5  H24   H  HCR6   0   0.237   0.0892   2.3176  -3.2983
 1C5  H261  H  HCH3   0   0.261   3.7724  -3.5619  -3.5341
 1C5  H262  H  HCH3   0   0.265   2.8966  -2.7642  -4.8324
 1C5  H263  H  HCH3   0   0.248   4.1861  -1.9031  -3.9918
 1C5  HN11  H  HNH2   0   0.404  -2.7486  -4.6395   3.2932
 1C5  HN12  H  HNH2   0   0.409  -1.4672  -3.5538   2.9091
 1C5  HN2   H  HNH1   0   0.409  -0.0957  -1.7669   3.9832
 1C5  HN3   H  HNH1   0   0.400  -0.0080   0.5182   0.2540
 1C5  HN4   H  HNH1   0   0.403   3.1038  -0.2719  -2.9774
 1C5  C11   C  C      0   0.562  -0.8016  -0.6664   2.4344
 1C5  C16   C  C      0   0.573   1.5674  -0.6689  -0.2655
 1C5  O2    O  O      0  -0.470  -1.7399  -0.1538   1.8482
 1C5  C25   C  C      0   0.535   2.3172  -2.1362  -2.8817
 1C5  O5    O  O      0  -0.477   2.4452  -1.4417   0.0748

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    1.526  0.020  1.526
 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    1.529  0.020  1.529
 1C5  C4   C7    single    1.527  0.020  1.527
 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    1.532  0.020  1.532
 1C5  C8   H81   single    0.970  0.020  1.090
 1C5  C8   H82   single    0.970  0.020  1.090
 1C5  C9   C10   single    1.530  0.020  1.530
 1C5  C9   N2    single    1.446  0.020  1.446
 1C5  C9   H9    single    0.970  0.020  1.090
 1C5  C10  N1    single    1.335  0.020  1.335
 1C5  C10  O1    double    1.223  0.020  1.223
 1C5  C11  C12   single    1.524  0.020  1.524
 1C5  C11  N2    single    1.348  0.020  1.348
 1C5  C11  O2    double    1.219  0.020  1.219
 1C5  C12  C13   single    1.538  0.020  1.538
 1C5  C12  N3    single    1.440  0.020  1.440
 1C5  C12  H12   single    0.970  0.020  1.090
 1C5  C13  C14   single    1.517  0.020  1.517
 1C5  C13  H131  single    0.970  0.020  1.090
 1C5  C13  H132  single    0.970  0.020  1.090
 1C5  C14  C15   single    1.542  0.020  1.542
 1C5  C14  H141  single    0.970  0.020  1.090
 1C5  C14  H142  single    0.970  0.020  1.090
 1C5  C15  O3    deloc     1.247  0.020  1.247
 1C5  C15  O4    deloc     1.249  0.020  1.249
 1C5  C16  C17   single    1.536  0.020  1.536
 1C5  C16  N3    single    1.345  0.020  1.345
 1C5  C16  O5    double    1.218  0.020  1.218
 1C5  C17  C18   single    1.547  0.020  1.547
 1C5  C17  N4    single    1.436  0.020  1.436
 1C5  C17  H17   single    0.970  0.020  1.090
 1C5  C18  C19   single    1.502  0.020  1.502
 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  1.393  0.020  1.393
 1C5  C20  C21   aromatic  1.388  0.020  1.388
 1C5  C20  H20   single    0.930  0.020  1.080
 1C5  C21  C22   aromatic  1.397  0.020  1.397
 1C5  C21  H21   single    0.930  0.020  1.080
 1C5  C22  C23   aromatic  1.397  0.020  1.397
 1C5  C22  O4P   single    1.339  0.020  1.339
 1C5  C23  C24   aromatic  1.387  0.020  1.387
 1C5  C23  H23   single    0.930  0.020  1.080
 1C5  C24  H24   single    0.930  0.020  1.080
 1C5  C25  C26   single    1.509  0.020  1.509
 1C5  C25  N4    single    1.343  0.020  1.343
 1C5  C25  O6    double    1.223  0.020  1.223
 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  O4P  P     single    1.751  0.020  1.751
 1C5  O1P  P     deloc     1.519  0.020  1.519
 1C5  O2P  P     deloc     1.518  0.020  1.518
 1C5  O3P  P     deloc     1.520  0.020  1.520

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   106.60  3.000
 1C5  H12A  C1   C6    109.18  3.000
 1C5  H11   C1   C6    110.31  3.000
 1C5  H12A  C1   C2    109.17  3.000
 1C5  H11   C1   C2    110.49  3.000
 1C5  C6    C1   C2    110.98  3.000
 1C5  H22   C2   H21A  106.49  3.000
 1C5  H22   C2   C3    110.23  3.000
 1C5  H21A  C2   C3    109.17  3.000
 1C5  H22   C2   C1    110.39  3.000
 1C5  H21A  C2   C1    109.22  3.000
 1C5  C3    C2   C1    111.22  3.000
 1C5  H32   C3   H31   106.62  3.000
 1C5  H32   C3   C4    108.94  3.000
 1C5  H31   C3   C4    109.90  3.000
 1C5  H32   C3   C2    109.12  3.000
 1C5  H31   C3   C2    110.32  3.000
 1C5  C4    C3   C2    111.79  3.000
 1C5  H4    C4   C7    107.47  3.000
 1C5  H4    C4   C5    107.85  3.000
 1C5  C7    C4   C5    112.75  3.000
 1C5  H4    C4   C3    107.46  3.000
 1C5  C7    C4   C3    110.92  3.000
 1C5  C5    C4   C3    110.17  3.000
 1C5  H52   C5   H51   106.51  3.000
 1C5  H52   C5   C6    109.87  3.000
 1C5  H51   C5   C6    109.21  3.000
 1C5  H52   C5   C4    110.60  3.000
 1C5  H51   C5   C4    108.65  3.000
 1C5  C6    C5   C4    111.84  3.000
 1C5  H62   C6   H61   106.49  3.000
 1C5  H62   C6   C5    110.11  3.000
 1C5  H61   C6   C5    109.21  3.000
 1C5  H62   C6   C1    110.39  3.000
 1C5  H61   C6   C1    109.18  3.000
 1C5  C5    C6   C1    111.34  3.000
 1C5  H72   C7   H71   106.01  3.000
 1C5  H72   C7   C8    109.87  3.000
 1C5  H71   C7   C8    109.45  3.000
 1C5  H72   C7   C4    109.72  3.000
 1C5  H71   C7   C4    107.79  3.000
 1C5  C8    C7   C4    113.69  3.000
 1C5  H82   C8   H81   106.41  3.000
 1C5  H82   C8   C9    108.64  3.000
 1C5  H81   C8   C9    108.83  3.000
 1C5  H82   C8   C7    109.58  3.000
 1C5  H81   C8   C7    110.57  3.000
 1C5  C9    C8   C7    112.60  3.000
 1C5  H9    C9   N2    107.58  3.000
 1C5  H9    C9   C10   105.63  3.000
 1C5  N2    C9   C10   113.58  3.000
 1C5  H9    C9   C8    108.98  3.000
 1C5  N2    C9   C8    109.89  3.000
 1C5  C10   C9   C8    110.95  3.000
 1C5  O1    C10  N1    123.63  3.000
 1C5  O1    C10  C9    119.82  3.000
 1C5  N1    C10  C9    116.54  3.000
 1C5  H12   C12  N3    107.75  3.000
 1C5  H12   C12  C13   108.86  3.000
 1C5  N3    C12  C13   113.18  3.000
 1C5  H12   C12  C11   109.99  3.000
 1C5  N3    C12  C11   108.99  3.000
 1C5  C13   C12  C11   108.06  3.000
 1C5  H132  C13  H131  106.18  3.000
 1C5  H132  C13  C14   108.99  3.000
 1C5  H131  C13  C14   110.17  3.000
 1C5  H132  C13  C12   108.21  3.000
 1C5  H131  C13  C12   109.00  3.000
 1C5  C14   C13  C12   113.99  3.000
 1C5  H142  C14  H141  105.47  3.000
 1C5  H142  C14  C15   108.52  3.000
 1C5  H141  C14  C15   107.84  3.000
 1C5  H142  C14  C13   110.51  3.000
 1C5  H141  C14  C13   109.74  3.000
 1C5  C15   C14  C13   114.35  3.000
 1C5  O4    C15  O3    126.34  3.000
 1C5  O4    C15  C14   115.69  3.000
 1C5  O3    C15  C14   117.97  3.000
 1C5  H17   C17  N4    105.51  3.000
 1C5  H17   C17  C18   107.15  3.000
 1C5  N4    C17  C18   113.27  3.000
 1C5  H17   C17  C16   105.84  3.000
 1C5  N4    C17  C16   110.62  3.000
 1C5  C18   C17  C16   113.76  3.000
 1C5  H182  C18  H181  106.91  3.000
 1C5  H182  C18  C19   108.76  3.000
 1C5  H181  C18  C19   110.61  3.000
 1C5  H182  C18  C17   108.79  3.000
 1C5  H181  C18  C17   109.77  3.000
 1C5  C19   C18  C17   111.86  3.000
 1C5  C24   C19  C20   117.65  3.000
 1C5  C24   C19  C18   120.79  3.000
 1C5  C20   C19  C18   121.53  3.000
 1C5  H20   C20  C21   119.07  3.000
 1C5  H20   C20  C19   119.42  3.000
 1C5  C21   C20  C19   121.51  3.000
 1C5  H21   C21  C22   119.24  3.000
 1C5  H21   C21  C20   120.15  3.000
 1C5  C22   C21  C20   120.60  3.000
 1C5  O4P   C22  C23   120.21  3.000
 1C5  O4P   C22  C21   121.67  3.000
 1C5  C23   C22  C21   118.10  3.000
 1C5  H23   C23  C24   119.97  3.000
 1C5  H23   C23  C22   119.29  3.000
 1C5  C24   C23  C22   120.73  3.000
 1C5  H24   C24  C23   119.09  3.000
 1C5  H24   C24  C19   119.52  3.000
 1C5  C23   C24  C19   121.38  3.000
 1C5  H263  C26  H262  108.04  3.000
 1C5  H263  C26  H261  108.76  3.000
 1C5  H262  C26  H261  107.46  3.000
 1C5  H263  C26  C25   113.65  3.000
 1C5  H262  C26  C25   108.92  3.000
 1C5  H261  C26  C25   109.81  3.000
 1C5  HN12  N1   HN11  117.81  3.000
 1C5  HN12  N1   C10   121.95  3.000
 1C5  HN11  N1   C10   120.23  3.000
 1C5  HN2   N2   C11   117.79  3.000
 1C5  HN2   N2   C9    116.54  3.000
 1C5  C11   N2   C9    124.10  3.000
 1C5  HN3   N3   C16   119.57  3.000
 1C5  HN3   N3   C12   116.60  3.000
 1C5  C16   N3   C12   123.74  3.000
 1C5  HN4   N4   C25   118.50  3.000
 1C5  HN4   N4   C17   117.21  3.000
 1C5  C25   N4   C17   124.26  3.000
 1C5  P     O4P  C22   119.26  3.000
 1C5  O3P   P    O2P   115.55  3.000
 1C5  O3P   P    O1P   114.98  3.000
 1C5  O2P   P    O1P   116.01  3.000
 1C5  O3P   P    O4P   104.35  3.000
 1C5  O2P   P    O4P    99.48  3.000
 1C5  O1P   P    O4P   103.40  3.000
 1C5  O2    C11  N2    123.60  3.000
 1C5  O2    C11  C12   121.97  3.000
 1C5  N2    C11  C12   114.34  3.000
 1C5  O5    C16  N3    123.34  3.000
 1C5  O5    C16  C17   122.18  3.000
 1C5  N3    C16  C17   114.44  3.000
 1C5  O6    C25  N4    123.10  3.000
 1C5  O6    C25  C26   121.82  3.000
 1C5  N4    C25  C26   115.06  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_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  Var_01    C4    C3   C2   C1    -55.98  30.0  1
 1C5  Var_02    C4    C5   C6   C1     55.61  30.0  1
 1C5  Var_03    C5    C6   C1   C2    -55.13  30.0  1
 1C5  Var_04    C6    C1   C2   C3     55.29  30.0  1
 1C5  Var_05    C20   C19  C18  C17   100.93  30.0  2
 1C5  Var_06    C9    C8   C7   C4   -166.40  30.0  3
 1C5  Var_07    O1P   P    O4P  C22    56.44  30.0  3
 1C5  Var_08    C15   C14  C13  C12  -173.70  30.0  3
 1C5  Var_09    O3    C15  C14  C13    12.74  30.0  3
 1C5  Var_10    H261  C26  C25  N4    136.87  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-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

