# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 16:56:40 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 4-amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3ccccc3
#
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
 079  079  4-amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-glucitol  peptide  78  39  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_079
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
 079  C1   C  C     0   0.530    3.8850   1.3312   0.4801
 079  O1   O  O     0  -0.476    3.8473   1.5113   1.6829
 079  C2   C  CH2   0  -0.309    5.0763   0.6838  -0.2079
 079  O2   O  O2    0  -0.465    5.7858  -0.0366   0.7612
 079  C3   C  CR6   0   0.387    6.8572  -0.7582   0.3672
 079  C4   C  CR16  0  -0.346    7.4651  -1.5373   1.3536
 079  C5   C  CR16  0  -0.241    8.5733  -2.3053   1.0438
 079  C6   C  CR16  0  -0.280    9.0931  -2.3128  -0.2472
 079  C7   C  CR16  0  -0.241    8.4831  -1.5414  -1.2227
 079  C8   C  CR16  0  -0.376    7.3676  -0.7630  -0.9282
 079  N1   N  NH1   0  -0.640    2.9184   1.6987  -0.3781
 079  C9   C  CH1   0  -0.188    1.6238   2.1875   0.0366
 079  C13  C  C     0   0.577    0.5831   1.2812  -0.6166
 079  O3   O  O     0  -0.489    0.6606   0.9919  -1.8022
 079  C10  C  CH1   0  -0.228    1.4077   3.6799  -0.2813
 079  C11  C  CH3   0  -0.662    1.5796   4.0335  -1.7536
 079  C12  C  CH3   0  -0.674    0.0555   4.1500   0.2462
 079  C27  C  CR16  0  -0.310   -8.3867  -0.2579  -0.9932
 079  C28  C  CR16  0  -0.241   -9.6688   0.2562  -0.8531
 079  C29  C  CR16  0  -0.275  -10.2874   0.2540   0.3908
 079  C30  C  CR16  0  -0.242   -9.6140  -0.2672   1.4878
 079  C31  C  CR16  0  -0.319   -8.3306  -0.7774   1.3414
 079  C26  C  CR6   0   0.160   -7.6985  -0.7809   0.1003
 079  C24  C  CH1   0   0.083   -5.2547  -0.1800   0.0693
 079  O5   O  OH1   0  -0.658   -5.3274   0.4397   1.3321
 079  C23  C  CH1   0  -0.192   -3.8405  -0.7041  -0.2409
 079  N3   N  NH2   0  -0.794   -3.8078  -1.1431  -1.6262
 079  C22  C  CH1   0   0.070   -2.7611   0.3290   0.1352
 079  O4   O  OH1   0  -0.657   -2.9835   1.5695  -0.4978
 079  C14  C  CH1   0  -0.123   -1.3418  -0.1775  -0.1573
 079  C15  C  CH2   0  -0.552   -0.9913  -1.4876   0.5731
 079  C16  C  CR6   0   0.157    0.4513  -1.8554   0.3599
 079  C17  C  CR16  0  -0.293    0.8544  -2.4586  -0.8294
 079  C18  C  CR16  0  -0.241    2.1931  -2.7325  -1.0705
 079  C19  C  CR16  0  -0.271    3.1536  -2.4024  -0.1221
 079  C20  C  CR16  0  -0.234    2.7642  -1.8064   1.0692
 079  C21  C  CR16  0  -0.313    1.4222  -1.5381   1.3059
 079  N2   N  NH1   0  -0.618   -0.3792   0.8379   0.2013
 079  H34  H  HCH2  0   0.248    4.7311   0.0331  -1.0193
 079  H35  H  HCH2  0   0.275    5.6918   1.4722  -0.6614
 079  H36  H  HCR6  0   0.263    7.0603  -1.5348   2.3579
 079  H37  H  HCR6  0   0.258    9.0330  -2.9072   1.8171
 079  H38  H  HCR6  0   0.254    9.9606  -2.9136  -0.4851
 079  H39  H  HCR6  0   0.260    8.8712  -1.5367  -2.2330
 079  H40  H  HCR6  0   0.282    6.9192  -0.1730  -1.7160
 079  H33  H  HNH1  0   0.401    3.0047   1.4214  -1.3443
 079  H25  H  HCH1  0   0.274    1.5737   2.0787   1.1215
 079  H26  H  HCH1  0   0.241    2.1878   4.2031   0.2814
 079  H30  H  HCH3  0   0.225    0.7989   3.5941  -2.3743
 079  H31  H  HCH3  0   0.231    1.5287   5.1159  -1.8791
 079  H32  H  HCH3  0   0.225    2.5458   3.7114  -2.1447
 079  H27  H  HCH3  0   0.230   -0.0562   3.9375   1.3113
 079  H28  H  HCH3  0   0.238   -0.0489   5.2275   0.1152
 079  H29  H  HCH3  0   0.229   -0.7776   3.6736  -0.2742
 079  H2   H  HCR6  0   0.251  -10.1861   0.6546  -1.7167
 079  H3   H  HCR6  0   0.252  -11.2875   0.6523   0.5045
 079  H4   H  HCR6  0   0.251  -10.0884  -0.2749   2.4611
 079  H5   H  HCR6  0   0.240   -7.8179  -1.1877   2.2033
 079  H8   H  HCH1  0   0.230   -5.4944   0.6045  -0.6569
 079  H9   H  HOH1  0   0.441   -5.2076  -0.2326   2.0121
 079  H10  H  HCH1  0   0.240   -3.6792  -1.5912   0.3835
 079  H11  H  HNH2  0   0.340   -3.8584  -0.3581  -2.2641
 079  H12  H  HNH2  0   0.356   -2.9563  -1.6446  -1.8413
 079  H14  H  HCH1  0   0.229   -2.8331   0.5250   1.2093
 079  H15  H  HOH1  0   0.439   -2.7750   1.4879  -1.4341
 079  H16  H  HCH1  0   0.249   -1.2368  -0.3419  -1.2330
 079  H17  H  HCH2  0   0.256   -1.2017  -1.3712   1.6407
 079  H18  H  HCH2  0   0.262   -1.6339  -2.2945   0.2147
 079  H19  H  HCR6  0   0.242    0.1119  -2.7083  -1.5790
 079  H20  H  HCR6  0   0.251    2.4884  -3.2020  -2.0002
 079  H21  H  HCR6  0   0.247    4.1985  -2.6158  -0.3101
 079  H22  H  HCR6  0   0.251    3.5053  -1.5412   1.8112
 079  H23  H  HCR6  0   0.245    1.1259  -1.0691   2.2371
 079  H24  H  HNH1  0   0.394   -0.3320   1.0968   1.1745
 079  C25  C  CH2   0  -0.556   -6.2976  -1.2951  -0.0604
 079  H1   H  HCR6  0   0.243   -7.9134  -0.2578  -1.9688
 079  H6   H  HCH2  0   0.241   -6.0889  -2.0639   0.6916
 079  H7   H  HCH2  0   0.259   -6.1770  -1.7674  -1.0359

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
 079  C29  C28  aromatic  1.389  0.020  1.389
 079  C29  C30  aromatic  1.389  0.020  1.389
 079  C28  C27  aromatic  1.388  0.020  1.388
 079  C30  C31  aromatic  1.389  0.020  1.389
 079  C27  C26  aromatic  1.394  0.020  1.394
 079  C31  C26  aromatic  1.393  0.020  1.393
 079  C26  C25  single    1.501  0.020  1.501
 079  O5   C24  single    1.409  0.020  1.409
 079  C25  C24  single    1.532  0.020  1.532
 079  C24  C23  single    1.540  0.020  1.540
 079  C23  N3   single    1.454  0.020  1.454
 079  C23  C22  single    1.541  0.020  1.541
 079  C22  C14  single    1.535  0.020  1.535
 079  C22  O4   single    1.410  0.020  1.410
 079  O3   C13  double    1.223  0.020  1.223
 079  C14  C15  single    1.540  0.020  1.540
 079  C14  N2   single    1.444  0.020  1.444
 079  C17  C18  aromatic  1.387  0.020  1.387
 079  C17  C16  aromatic  1.393  0.020  1.393
 079  C12  C10  single    1.526  0.020  1.526
 079  C13  N2   single    1.338  0.020  1.338
 079  C13  C9   single    1.527  0.020  1.527
 079  C15  C16  single    1.504  0.020  1.504
 079  C18  C19  aromatic  1.390  0.020  1.390
 079  C16  C21  aromatic  1.392  0.020  1.392
 079  C10  C9   single    1.541  0.020  1.541
 079  C10  C11  single    1.524  0.020  1.524
 079  C9   N1   single    1.445  0.020  1.445
 079  C19  C20  aromatic  1.388  0.020  1.388
 079  N1   C1   single    1.344  0.020  1.344
 079  C21  C20  aromatic  1.389  0.020  1.389
 079  C8   C7   aromatic  1.392  0.020  1.392
 079  C8   C3   aromatic  1.392  0.020  1.392
 079  C7   C6   aromatic  1.385  0.020  1.385
 079  O2   C3   single    1.351  0.020  1.351
 079  O2   C2   single    1.401  0.020  1.401
 079  C3   C4   aromatic  1.396  0.020  1.396
 079  C1   O1   double    1.217  0.020  1.217
 079  C1   C2   single    1.520  0.020  1.520
 079  C6   C5   aromatic  1.392  0.020  1.392
 079  C4   C5   aromatic  1.383  0.020  1.383
 079  C27  H1   single    0.930  0.020  1.080
 079  C28  H2   single    0.930  0.020  1.080
 079  C29  H3   single    0.930  0.020  1.080
 079  C30  H4   single    0.930  0.020  1.080
 079  C31  H5   single    0.930  0.020  1.080
 079  C25  H6   single    0.970  0.020  1.090
 079  C25  H7   single    0.970  0.020  1.090
 079  C24  H8   single    0.970  0.020  1.090
 079  O5   H9   single    0.850  0.020  0.980
 079  C23  H10  single    0.970  0.020  1.090
 079  N3   H11  single    0.890  0.020  1.040
 079  N3   H12  single    0.890  0.020  1.040
 079  C22  H14  single    0.970  0.020  1.090
 079  O4   H15  single    0.850  0.020  0.980
 079  C14  H16  single    0.970  0.020  1.090
 079  C15  H17  single    0.970  0.020  1.090
 079  C15  H18  single    0.970  0.020  1.090
 079  C17  H19  single    0.930  0.020  1.080
 079  C18  H20  single    0.930  0.020  1.080
 079  C19  H21  single    0.930  0.020  1.080
 079  C20  H22  single    0.930  0.020  1.080
 079  C21  H23  single    0.930  0.020  1.080
 079  N2   H24  single    0.860  0.020  1.020
 079  C9   H25  single    0.970  0.020  1.090
 079  C10  H26  single    0.970  0.020  1.090
 079  C12  H27  single    0.970  0.020  1.090
 079  C12  H28  single    0.970  0.020  1.090
 079  C12  H29  single    0.970  0.020  1.090
 079  C11  H30  single    0.970  0.020  1.090
 079  C11  H31  single    0.970  0.020  1.090
 079  C11  H32  single    0.970  0.020  1.090
 079  N1   H33  single    0.860  0.020  1.020
 079  C2   H34  single    0.970  0.020  1.090
 079  C2   H35  single    0.970  0.020  1.090
 079  C4   H36  single    0.930  0.020  1.080
 079  C5   H37  single    0.930  0.020  1.080
 079  C6   H38  single    0.930  0.020  1.080
 079  C7   H39  single    0.930  0.020  1.080
 079  C8   H40  single    0.930  0.020  1.080

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
 079  N1   C1   C2   113.02  3.000
 079  C2   C1   O1   122.32  3.000
 079  N1   C1   O1   124.65  3.000
 079  H35  C2   H34  107.28  3.000
 079  H35  C2   O2   111.78  3.000
 079  H34  C2   O2   111.50  3.000
 079  H35  C2   C1   108.68  3.000
 079  H34  C2   C1   109.94  3.000
 079  O2   C2   C1   107.63  3.000
 079  C3   O2   C2   118.35  3.000
 079  C8   C3   C4   119.72  3.000
 079  C4   C3   O2   115.94  3.000
 079  C8   C3   O2   124.34  3.000
 079  H36  C4   C5   120.55  3.000
 079  H36  C4   C3   119.42  3.000
 079  C5   C4   C3   120.03  3.000
 079  H37  C5   C6   120.07  3.000
 079  H37  C5   C4   119.28  3.000
 079  C6   C5   C4   120.65  3.000
 079  H38  C6   C7   120.50  3.000
 079  H38  C6   C5   120.43  3.000
 079  C7   C6   C5   119.06  3.000
 079  H39  C7   C8   118.85  3.000
 079  H39  C7   C6   120.12  3.000
 079  C8   C7   C6   121.02  3.000
 079  H40  C8   C7   118.89  3.000
 079  H40  C8   C3   121.59  3.000
 079  C7   C8   C3   119.52  3.000
 079  H33  N1   C9   116.39  3.000
 079  H33  N1   C1   118.36  3.000
 079  C9   N1   C1   123.63  3.000
 079  H25  C9   C10  107.17  3.000
 079  H25  C9   C13  109.56  3.000
 079  C10  C9   C13  113.02  3.000
 079  H25  C9   N1   107.02  3.000
 079  C10  C9   N1   113.21  3.000
 079  C13  C9   N1   106.69  3.000
 079  N2   C13  O3   124.03  3.000
 079  N2   C13  C9   115.17  3.000
 079  O3   C13  C9   120.80  3.000
 079  H26  C10  C12  107.85  3.000
 079  H26  C10  C11  107.77  3.000
 079  C12  C10  C11  111.25  3.000
 079  H26  C10  C9   104.88  3.000
 079  C11  C10  C9   114.09  3.000
 079  C12  C10  C9   110.57  3.000
 079  H32  C11  H31  107.04  3.000
 079  H32  C11  H30  108.13  3.000
 079  H31  C11  H30  107.53  3.000
 079  H32  C11  C10  112.19  3.000
 079  H31  C11  C10  109.64  3.000
 079  H30  C11  C10  112.08  3.000
 079  H29  C12  H28  107.52  3.000
 079  H29  C12  H27  107.58  3.000
 079  H28  C12  H27  107.44  3.000
 079  H29  C12  C10  112.15  3.000
 079  H28  C12  C10  110.35  3.000
 079  H27  C12  C10  111.59  3.000
 079  H1   C27  C26  119.36  3.000
 079  H1   C27  C28  119.60  3.000
 079  C26  C27  C28  121.04  3.000
 079  H2   C28  C29  120.13  3.000
 079  H2   C28  C27  119.80  3.000
 079  C29  C28  C27  120.07  3.000
 079  H3   C29  C30  120.20  3.000
 079  H3   C29  C28  120.33  3.000
 079  C30  C29  C28  119.47  3.000
 079  H4   C30  C31  119.81  3.000
 079  H4   C30  C29  120.02  3.000
 079  C31  C30  C29  120.18  3.000
 079  H5   C31  C26  119.54  3.000
 079  H5   C31  C30  119.51  3.000
 079  C26  C31  C30  120.95  3.000
 079  C25  C26  C31  121.33  3.000
 079  C25  C26  C27  120.36  3.000
 079  C31  C26  C27  118.30  3.000
 079  H8   C24  C23  108.13  3.000
 079  H8   C24  O5   105.54  3.000
 079  C23  C24  O5   112.20  3.000
 079  H8   C24  C25  108.43  3.000
 079  C23  C24  C25  111.12  3.000
 079  O5   C24  C25  111.16  3.000
 079  H9   O5   C24  108.62  3.000
 079  H10  C23  C22  107.48  3.000
 079  H10  C23  N3   107.16  3.000
 079  C22  C23  N3   114.80  3.000
 079  H10  C23  C24  107.20  3.000
 079  C22  C23  C24  111.47  3.000
 079  N3   C23  C24  108.39  3.000
 079  H12  N3   H11  107.00  3.000
 079  H12  N3   C23  111.81  3.000
 079  H11  N3   C23  111.41  3.000
 079  H14  C22  C14  107.88  3.000
 079  H14  C22  O4   105.82  3.000
 079  C14  C22  O4   110.52  3.000
 079  H14  C22  C23  108.28  3.000
 079  O4   C22  C23  111.70  3.000
 079  C14  C22  C23  112.34  3.000
 079  H15  O4   C22  109.13  3.000
 079  H16  C14  N2   106.62  3.000
 079  H16  C14  C15  108.47  3.000
 079  N2   C14  C15  109.18  3.000
 079  H16  C14  C22  109.02  3.000
 079  N2   C14  C22  109.69  3.000
 079  C15  C14  C22  113.62  3.000
 079  H18  C15  H17  106.59  3.000
 079  H18  C15  C16  109.71  3.000
 079  H17  C15  C16  110.41  3.000
 079  H18  C15  C14  109.81  3.000
 079  H17  C15  C14  109.17  3.000
 079  C16  C15  C14  111.04  3.000
 079  C21  C16  C17  118.49  3.000
 079  C21  C16  C15  121.12  3.000
 079  C17  C16  C15  120.30  3.000
 079  H19  C17  C18  119.68  3.000
 079  H19  C17  C16  119.46  3.000
 079  C18  C17  C16  120.86  3.000
 079  H20  C18  C19  120.04  3.000
 079  H20  C18  C17  119.87  3.000
 079  C19  C18  C17  120.10  3.000
 079  H21  C19  C20  120.29  3.000
 079  H21  C19  C18  120.11  3.000
 079  C20  C19  C18  119.60  3.000
 079  H22  C20  C21  119.85  3.000
 079  H22  C20  C19  120.12  3.000
 079  C21  C20  C19  120.02  3.000
 079  H23  C21  C20  119.61  3.000
 079  H23  C21  C16  119.45  3.000
 079  C20  C21  C16  120.93  3.000
 079  H24  N2   C14  116.83  3.000
 079  H24  N2   C13  118.11  3.000
 079  C14  N2   C13  124.08  3.000
 079  H7   C25  H6   106.80  3.000
 079  H7   C25  C24  108.40  3.000
 079  H6   C25  C24  108.84  3.000
 079  H7   C25  C26  110.33  3.000
 079  H6   C25  C26  110.17  3.000
 079  C24  C25  C26  112.14  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
 079  CONST_01  C6   C7   C8   C3     0.00   0.0  0
 079  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 079  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 079  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 079  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 079  CONST_06  C8   C3   C4   C5     0.00   0.0  0
 079  CONST_07  C30  C29  C28  C27    0.00   0.0  0
 079  CONST_08  C30  C31  C26  C27    0.00   0.0  0
 079  CONST_09  C31  C30  C29  C28    0.00   0.0  0
 079  CONST_10  C31  C26  C27  C28    0.00   0.0  0
 079  CONST_11  C26  C27  C28  C29    0.00   0.0  0
 079  CONST_12  C26  C31  C30  C29    0.00   0.0  0
 079  CONST_13  C19  C18  C17  C16    0.00   0.0  0
 079  CONST_14  C19  C20  C21  C16    0.00   0.0  0
 079  CONST_15  C20  C19  C18  C17    0.00   0.0  0
 079  CONST_16  C20  C21  C16  C17    0.00   0.0  0
 079  CONST_17  C21  C16  C17  C18    0.00   0.0  0
 079  CONST_18  C21  C20  C19  C18    0.00   0.0  0
 079  CONST_19  C7   C8   C3   O2   180.00   0.0  0
 079  CONST_20  C5   C4   C3   O2   180.00   0.0  0
 079  CONST_21  C25  C26  C27  C28  180.00   0.0  0
 079  CONST_22  C25  C26  C31  C30  180.00   0.0  0
 079  CONST_23  C18  C17  C16  C15  180.00   0.0  0
 079  CONST_24  C20  C21  C16  C15  180.00   0.0  0
 079  CONST_25  H39  C7   C8   C3   180.00   0.0  0
 079  CONST_26  H37  C5   C4   C3   180.00   0.0  0
 079  CONST_27  H40  C8   C3   C4   180.00   0.0  0
 079  CONST_28  H38  C6   C5   C4   180.00   0.0  0
 079  CONST_29  H36  C4   C5   C6   180.00   0.0  0
 079  CONST_30  H3   C29  C28  C27  180.00   0.0  0
 079  CONST_31  H5   C31  C26  C27  180.00   0.0  0
 079  CONST_32  H4   C30  C29  C28  180.00   0.0  0
 079  CONST_33  H1   C27  C28  C29  180.00   0.0  0
 079  CONST_34  H2   C28  C29  C30  180.00   0.0  0
 079  CONST_35  H20  C18  C17  C16  180.00   0.0  0
 079  CONST_36  H22  C20  C21  C16  180.00   0.0  0
 079  CONST_37  H21  C19  C18  C17  180.00   0.0  0
 079  CONST_38  H23  C21  C16  C17  180.00   0.0  0
 079  CONST_39  H19  C17  C18  C19  180.00   0.0  0
 079  CONST_40  C9   N1   C1   O1     0.00   0.0  0
 079  CONST_41  C9   N1   C1   C2   180.00   0.0  0
 079  CONST_42  C14  N2   C13  C9   180.00   0.0  0
 079  CONST_43  C14  N2   C13  O3     0.00   0.0  0
 079  CONST_44  H33  N1   C1   O1   180.00   0.0  0
 079  CONST_45  H24  N2   C13  C9     0.00   0.0  0
 079  Var_01    C8   C3   O2   C2     4.77  30.0  2
 079  Var_02    C24  C25  C26  C27   85.62  30.0  2
 079  Var_03    C17  C16  C15  C14  -79.14  30.0  2
 079  Var_04    H34  C2   O2   C3    56.04  30.0  3
 079  Var_05    O2   C2   C1   O1    20.57  30.0  3
 079  Var_06    H27  C12  C10  C9    54.57  30.0  3
 079  Var_07    H30  C11  C10  C9    67.33  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
 079  chir_01  C9   C13  C10  N1   positiv
 079  chir_02  C24  O5   C25  C23  positiv
 079  chir_03  C23  N3   C24  C22  positiv
 079  chir_04  C22  O4   C23  C14  negativ
 079  chir_05  C14  N2   C15  C22  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
 079  plan-1  O2   0.020
 079  plan-1  C3   0.020
 079  plan-1  C4   0.020
 079  plan-1  C5   0.020
 079  plan-1  C6   0.020
 079  plan-1  C7   0.020
 079  plan-1  C8   0.020
 079  plan-1  H36  0.020
 079  plan-1  H37  0.020
 079  plan-1  H38  0.020
 079  plan-1  H39  0.020
 079  plan-1  H40  0.020
 079  plan-2  C27  0.020
 079  plan-2  C28  0.020
 079  plan-2  C29  0.020
 079  plan-2  C30  0.020
 079  plan-2  C31  0.020
 079  plan-2  C26  0.020
 079  plan-2  H2   0.020
 079  plan-2  H3   0.020
 079  plan-2  H4   0.020
 079  plan-2  H5   0.020
 079  plan-2  C25  0.020
 079  plan-2  H1   0.020
 079  plan-3  C15  0.020
 079  plan-3  C16  0.020
 079  plan-3  C17  0.020
 079  plan-3  C18  0.020
 079  plan-3  C19  0.020
 079  plan-3  C20  0.020
 079  plan-3  C21  0.020
 079  plan-3  H19  0.020
 079  plan-3  H20  0.020
 079  plan-3  H21  0.020
 079  plan-3  H22  0.020
 079  plan-3  H23  0.020
 079  plan-4  C1   0.020
 079  plan-4  O1   0.020
 079  plan-4  C2   0.020
 079  plan-4  N1   0.020
 079  plan-4  C9   0.020
 079  plan-4  H33  0.020
 079  plan-5  C9   0.020
 079  plan-5  C13  0.020
 079  plan-5  O3   0.020
 079  plan-5  C14  0.020
 079  plan-5  N2   0.020
 079  plan-5  H24  0.020

