# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 03:30:08 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5
#
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
 Q58  Q58  "DesF-3R/4076"
  ligand  66  36  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q58
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
 Q58  C15  C  C     0   0.527  42.9425  14.0999  -12.7370
 Q58  C13  C  CR16  0  -0.348  41.5541  14.5081  -14.8070
 Q58  C14  C  CR16  0  -0.248  41.2475  14.2016  -16.1221
 Q58  N5   N  NR15  0  -0.661  34.7571  12.6087  -13.3774
 Q58  C16  C  CH1   0  -0.081  41.9625  14.6314  -10.5245
 Q58  C17  C  CH2   0  -0.446  41.8343  16.1191  -10.2048
 Q58  C12  C  CR6   0  -0.022  42.6056  13.8584  -14.1721
 Q58  N4   N  N     0  -0.455  35.0058  11.9256  -15.6374
 Q58  C10  C  CR6   0   0.376  43.0514  12.6096  -16.1904
 Q58  C9   C  CR6   0   0.238  41.9495  13.2232  -16.8113
 Q58  O    O  O2    0  -0.482  40.7860  15.5896   -8.0763
 Q58  N3   N  NH1   0  -0.649  41.8877  14.3717  -11.9467
 Q58  N2   N  NH1   0  -0.747  41.5639  12.8230  -18.0948
 Q58  N1   N  N     0  -0.496  39.3931  12.4658  -17.4345
 Q58  C11  C  CR16  0  -0.424  43.3798  12.9437  -14.8827
 Q58  C5   C  CR6   0   0.338  38.1534  12.0635  -17.6881
 Q58  C    C  CH3   0  -0.634  37.7123  12.2498  -12.0732
 Q58  C1   C  CR5   0  -0.219  36.9711  13.3154  -12.8862
 Q58  C2   C  CR56  0   0.050  36.8051  12.8456  -14.3083
 Q58  C3   C  CR16  0  -0.252  37.6845  12.7147  -15.3365
 Q58  C4   C  CR6   0  -0.087  37.2194  12.1871  -16.5646
 Q58  N    N  N     0  -0.462  40.0970  11.9323  -19.6269
 Q58  C8   C  CR6   0   0.575  40.3003  12.3930  -18.3921
 Q58  C7   C  CR16  0  -0.027  38.8583  11.5259  -19.8768
 Q58  C6   C  CR16  0  -0.409  37.8292  11.5665  -18.9527
 Q58  C21  C  CH3   0  -0.439  44.8468  11.0693  -16.3772
 Q58  O2   O  O2    0  -0.467  43.7086  11.7018  -16.9311
 Q58  O1   O  O     0  -0.488  44.0912  14.0172  -12.3239
 Q58  C20  C  CH2   0  -0.477  40.8749  13.8605   -9.7831
 Q58  C19  C  CH2   0  -0.184  40.9154  14.2031   -8.3011
 Q58  C18  C  CH2   0  -0.186  41.8173  16.3252   -8.6971
 Q58  C22  C  CR16  0  -0.122  35.8835  11.8168  -16.6374
 Q58  C23  C  CR56  0   0.496  35.4734  12.4322  -14.5079
 Q58  C24  C  CH2   0  -0.247  35.4900  13.4390  -12.4311
 Q58  H8   H  HCR6  0   0.259  40.9863  15.2830  -14.3069
 Q58  H9   H  HCR6  0   0.274  40.4376  14.7195  -16.6152
 Q58  H24  H  HNR5  0   0.392  33.7500  12.6018  -13.3904
 Q58  H11  H  HCH1  0   0.253  42.9382  14.2781  -10.1815
 Q58  H13  H  HCH2  0   0.247  42.6663  16.6781  -10.6390
 Q58  H12  H  HCH2  0   0.222  40.9102  16.5107  -10.6434
 Q58  H10  H  HNH1  0   0.382  40.9661  14.3473  -12.3518
 Q58  H6   H  HNH1  0   0.400  42.2815  12.5557  -18.7512
 Q58  H7   H  HCR6  0   0.286  44.2115  12.4664  -14.3822
 Q58  H    H  HCH3  0   0.244  37.7843  12.5307  -11.0223
 Q58  H2   H  HCH3  0   0.239  37.1934  11.2918  -12.1271
 Q58  H1   H  HCH3  0   0.225  38.7238  12.1023  -12.4587
 Q58  H3   H  HCR6  0   0.267  38.7237  13.0044  -15.2433
 Q58  H5   H  HCR6  0   0.273  38.6719  11.1448  -20.8750
 Q58  H4   H  HCR6  0   0.267  36.8406  11.2268  -19.2209
 Q58  H20  H  HCH3  0   0.265  45.2281  10.3979  -17.1421
 Q58  H22  H  HCH3  0   0.234  45.6250  11.7915  -16.1187
 Q58  H21  H  HCH3  0   0.233  44.5941  10.4856  -15.4887
 Q58  H19  H  HCH2  0   0.233  39.8912  14.1217  -10.1883
 Q58  H18  H  HCH2  0   0.250  41.0092  12.7843   -9.9142
 Q58  H16  H  HCH2  0   0.241  40.0942  13.7148   -7.7748
 Q58  H17  H  HCH2  0   0.200  41.8547  13.8313   -7.8651
 Q58  H15  H  HCH2  0   0.200  42.7947  16.0401   -8.2787
 Q58  H14  H  HCH2  0   0.241  41.6524  17.3759   -8.4548
 Q58  H23  H  HCR6  0   0.257  35.4795  11.4065  -17.5565
 Q58  H29  H  HOH1  0   0.459  38.0749  16.0025  -11.4941
 Q58  H26  H  HCH2  0   0.247  35.1475  14.4778  -12.4836
 Q58  H25  H  HCH2  0   0.250  35.3428  13.0916  -11.4085
 Q58  C25  C  CH2   0  -0.118  37.6945  14.6536  -12.8341
 Q58  O3   O  OH1   0  -0.658  37.7582  15.0949  -11.5002
 Q58  H27  H  HCH2  0   0.177  38.7002  14.5285  -13.2654
 Q58  H28  H  HCH2  0   0.225  37.1674  15.3727  -13.4723

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
 Q58  C7   N    aromatic  1.327  0.020  1.327
 Q58  C7   C6   aromatic  1.384  0.020  1.384
 Q58  N    C8   aromatic  1.334  0.020  1.334
 Q58  C6   C5   aromatic  1.397  0.020  1.397
 Q58  C8   N2   single    1.367  0.020  1.367
 Q58  C8   N1   aromatic  1.321  0.020  1.321
 Q58  C5   N1   aromatic  1.328  0.020  1.328
 Q58  C5   C4   single    1.466  0.020  1.466
 Q58  N2   C9   single    1.399  0.020  1.399
 Q58  C22  C4   aromatic  1.388  0.020  1.388
 Q58  C22  N4   aromatic  1.335  0.020  1.335
 Q58  O2   C21  single    1.415  0.020  1.415
 Q58  O2   C10  single    1.343  0.020  1.343
 Q58  C4   C3   aromatic  1.415  0.020  1.415
 Q58  N4   C23  aromatic  1.323  0.020  1.323
 Q58  C9   C10  aromatic  1.406  0.020  1.406
 Q58  C9   C14  aromatic  1.387  0.020  1.387
 Q58  C10  C11  aromatic  1.389  0.020  1.389
 Q58  C3   C2   aromatic  1.359  0.020  1.359
 Q58  C23  C2   aromatic  1.409  0.020  1.409
 Q58  C23  N5   single    1.350  0.020  1.350
 Q58  C14  C13  aromatic  1.385  0.020  1.385
 Q58  C2   C1   single    1.507  0.020  1.507
 Q58  C11  C12  aromatic  1.393  0.020  1.393
 Q58  N5   C24  single    1.457  0.020  1.457
 Q58  C13  C12  aromatic  1.389  0.020  1.389
 Q58  C25  C1   single    1.522  0.020  1.522
 Q58  C25  O3   single    1.406  0.020  1.406
 Q58  C12  C15  single    1.494  0.020  1.494
 Q58  C1   C24  single    1.554  0.020  1.554
 Q58  C1   C    single    1.532  0.020  1.532
 Q58  O1   C15  double    1.223  0.020  1.223
 Q58  C15  N3   single    1.346  0.020  1.346
 Q58  N3   C16  single    1.448  0.020  1.448
 Q58  C16  C17  single    1.527  0.020  1.527
 Q58  C16  C20  single    1.525  0.020  1.525
 Q58  C17  C18  single    1.522  0.020  1.522
 Q58  C20  C19  single    1.522  0.020  1.522
 Q58  C18  O    single    1.411  0.020  1.411
 Q58  C19  O    single    1.411  0.020  1.411
 Q58  C13  H8   single    0.930  0.020  1.080
 Q58  C14  H9   single    0.930  0.020  1.080
 Q58  N5   H24  single    0.890  0.020  1.040
 Q58  C16  H11  single    0.970  0.020  1.090
 Q58  C17  H13  single    0.970  0.020  1.090
 Q58  C17  H12  single    0.970  0.020  1.090
 Q58  N3   H10  single    0.860  0.020  1.020
 Q58  N2   H6   single    0.890  0.020  1.040
 Q58  C11  H7   single    0.930  0.020  1.080
 Q58  C    H    single    0.970  0.020  1.090
 Q58  C    H2   single    0.970  0.020  1.090
 Q58  C    H1   single    0.970  0.020  1.090
 Q58  C3   H3   single    0.930  0.020  1.080
 Q58  C7   H5   single    0.930  0.020  1.080
 Q58  C6   H4   single    0.930  0.020  1.080
 Q58  C21  H20  single    0.970  0.020  1.090
 Q58  C21  H22  single    0.970  0.020  1.090
 Q58  C21  H21  single    0.970  0.020  1.090
 Q58  C20  H19  single    0.970  0.020  1.090
 Q58  C20  H18  single    0.970  0.020  1.090
 Q58  C19  H16  single    0.970  0.020  1.090
 Q58  C19  H17  single    0.970  0.020  1.090
 Q58  C18  H15  single    0.970  0.020  1.090
 Q58  C18  H14  single    0.970  0.020  1.090
 Q58  C22  H23  single    0.930  0.020  1.080
 Q58  C25  H27  single    0.970  0.020  1.090
 Q58  C25  H28  single    0.970  0.020  1.090
 Q58  O3   H29  single    0.850  0.020  0.980
 Q58  C24  H26  single    0.970  0.020  1.090
 Q58  C24  H25  single    0.970  0.020  1.090

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
 Q58  O1   C15  N3   123.45  3.000
 Q58  N3   C15  C12  114.84  3.000
 Q58  O1   C15  C12  121.68  3.000
 Q58  H8   C13  C12  121.36  3.000
 Q58  H8   C13  C14  118.74  3.000
 Q58  C12  C13  C14  119.86  3.000
 Q58  H9   C14  C9   119.38  3.000
 Q58  H9   C14  C13  119.56  3.000
 Q58  C9   C14  C13  121.05  3.000
 Q58  H24  N5   C24  121.02  3.000
 Q58  H24  N5   C23  121.25  3.000
 Q58  C24  N5   C23  110.59  3.000
 Q58  H11  C16  C20  108.70  3.000
 Q58  H11  C16  N3   107.24  3.000
 Q58  C20  C16  N3   110.48  3.000
 Q58  H11  C16  C17  108.92  3.000
 Q58  C20  C16  C17  109.31  3.000
 Q58  N3   C16  C17  112.09  3.000
 Q58  H12  C17  H13  107.49  3.000
 Q58  H12  C17  C18  109.81  3.000
 Q58  H13  C17  C18  109.45  3.000
 Q58  H12  C17  C16  109.60  3.000
 Q58  H13  C17  C16  110.57  3.000
 Q58  C18  C17  C16  109.89  3.000
 Q58  C11  C12  C13  119.64  3.000
 Q58  C13  C12  C15  122.28  3.000
 Q58  C11  C12  C15  118.08  3.000
 Q58  C23  N4   C22  115.99  3.000
 Q58  O2   C10  C11  124.47  3.000
 Q58  C11  C10  C9   119.74  3.000
 Q58  O2   C10  C9   115.78  3.000
 Q58  N2   C9   C10  119.77  3.000
 Q58  C10  C9   C14  119.01  3.000
 Q58  N2   C9   C14  121.21  3.000
 Q58  C18  O    C19  112.05  3.000
 Q58  H10  N3   C16  116.55  3.000
 Q58  H10  N3   C15  118.43  3.000
 Q58  C16  N3   C15  124.94  3.000
 Q58  H6   N2   C8   115.64  3.000
 Q58  H6   N2   C9   118.48  3.000
 Q58  C8   N2   C9   122.97  3.000
 Q58  C8   N1   C5   119.08  3.000
 Q58  H7   C11  C10  120.74  3.000
 Q58  H7   C11  C12  118.76  3.000
 Q58  C10  C11  C12  120.44  3.000
 Q58  C6   C5   C4   125.16  3.000
 Q58  C4   C5   N1   115.02  3.000
 Q58  C6   C5   N1   119.82  3.000
 Q58  H1   C    H2   107.73  3.000
 Q58  H1   C    H    108.29  3.000
 Q58  H2   C    H    107.78  3.000
 Q58  H1   C    C1   110.77  3.000
 Q58  H2   C    C1   110.77  3.000
 Q58  H    C    C1   111.37  3.000
 Q58  C24  C1   C25  111.90  3.000
 Q58  C24  C1   C2   101.31  3.000
 Q58  C25  C1   C2   111.02  3.000
 Q58  C24  C1   C    111.17  3.000
 Q58  C25  C1   C    111.32  3.000
 Q58  C2   C1   C    109.71  3.000
 Q58  C23  C2   C3   118.43  3.000
 Q58  C23  C2   C1   109.23  3.000
 Q58  C3   C2   C1   132.27  3.000
 Q58  H3   C3   C4   119.33  3.000
 Q58  H3   C3   C2   122.00  3.000
 Q58  C4   C3   C2   118.66  3.000
 Q58  C22  C4   C3   117.46  3.000
 Q58  C3   C4   C5   119.14  3.000
 Q58  C22  C4   C5   123.39  3.000
 Q58  C7   N    C8   114.99  3.000
 Q58  N    C8   N1   125.84  3.000
 Q58  N1   C8   N2   117.37  3.000
 Q58  N    C8   N2   116.80  3.000
 Q58  H5   C7   C6   119.81  3.000
 Q58  H5   C7   N    116.18  3.000
 Q58  C6   C7   N    124.01  3.000
 Q58  H4   C6   C7   120.41  3.000
 Q58  H4   C6   C5   123.34  3.000
 Q58  C7   C6   C5   116.26  3.000
 Q58  H21  C21  H22  108.99  3.000
 Q58  H21  C21  H20  108.87  3.000
 Q58  H22  C21  H20  108.96  3.000
 Q58  H21  C21  O2   111.78  3.000
 Q58  H22  C21  O2   111.71  3.000
 Q58  H20  C21  O2   106.43  3.000
 Q58  C21  O2   C10  118.67  3.000
 Q58  H18  C20  H19  107.51  3.000
 Q58  H18  C20  C19  109.60  3.000
 Q58  H19  C20  C19  109.30  3.000
 Q58  H18  C20  C16  110.60  3.000
 Q58  H19  C20  C16  109.87  3.000
 Q58  C19  C20  C16  109.91  3.000
 Q58  H17  C19  H16  107.46  3.000
 Q58  H17  C19  C20  109.43  3.000
 Q58  H16  C19  C20  110.43  3.000
 Q58  H17  C19  O    110.33  3.000
 Q58  H16  C19  O    107.10  3.000
 Q58  C20  C19  O    111.97  3.000
 Q58  H14  C18  H15  107.42  3.000
 Q58  H14  C18  O    107.10  3.000
 Q58  H15  C18  O    110.29  3.000
 Q58  H14  C18  C17  110.62  3.000
 Q58  H15  C18  C17  109.36  3.000
 Q58  O    C18  C17  111.93  3.000
 Q58  H23  C22  C4   120.25  3.000
 Q58  H23  C22  N4   114.88  3.000
 Q58  C4   C22  N4   124.87  3.000
 Q58  C2   C23  N4   124.57  3.000
 Q58  C2   C23  N5   110.15  3.000
 Q58  N4   C23  N5   125.27  3.000
 Q58  H25  C24  H26  107.76  3.000
 Q58  H25  C24  C1   112.21  3.000
 Q58  H26  C24  C1   111.06  3.000
 Q58  H25  C24  N5   111.09  3.000
 Q58  H26  C24  N5   110.62  3.000
 Q58  C1   C24  N5   104.12  3.000
 Q58  H28  C25  H27  106.59  3.000
 Q58  H28  C25  O3   111.59  3.000
 Q58  H27  C25  O3   111.45  3.000
 Q58  H28  C25  C1   109.16  3.000
 Q58  H27  C25  C1   108.71  3.000
 Q58  O3   C25  C1   109.26  3.000
 Q58  H29  O3   C25  108.50  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
 Q58  CONST_01  C10  C9   C14  C13     0.00   0.0  0
 Q58  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 Q58  CONST_03  C11  C10  C9   C14     0.00   0.0  0
 Q58  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 Q58  CONST_05  C9   C10  C11  C12     0.00   0.0  0
 Q58  CONST_06  C9   C14  C13  C12     0.00   0.0  0
 Q58  CONST_07  C5   C4   C22  N4    180.00   0.0  0
 Q58  CONST_08  C3   C4   C22  N4      0.00   0.0  0
 Q58  CONST_09  C3   C2   C23  N4      0.00   0.0  0
 Q58  CONST_10  C7   N    C8   N1      0.00   0.0  0
 Q58  CONST_11  C7   C6   C5   N1      0.00   0.0  0
 Q58  CONST_12  C22  C4   C5   N1    180.00   0.0  0
 Q58  CONST_13  C3   C4   C5   N1      0.00   0.0  0
 Q58  CONST_14  N    C7   C6   C5      0.00   0.0  0
 Q58  CONST_15  N    C8   N1   C5      0.00   0.0  0
 Q58  CONST_16  C2   C3   C4   C5    180.00   0.0  0
 Q58  CONST_17  C22  C4   C3   C2      0.00   0.0  0
 Q58  CONST_18  C22  N4   C23  C2      0.00   0.0  0
 Q58  CONST_19  C6   C5   C4   C3    180.00   0.0  0
 Q58  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 Q58  CONST_21  C8   N1   C5   C4    180.00   0.0  0
 Q58  CONST_22  C23  N4   C22  C4      0.00   0.0  0
 Q58  CONST_23  C23  C2   C3   C4      0.00   0.0  0
 Q58  CONST_24  C6   C7   N    C8      0.00   0.0  0
 Q58  CONST_25  C6   C5   N1   C8      0.00   0.0  0
 Q58  CONST_26  C22  C4   C5   C6      0.00   0.0  0
 Q58  CONST_27  C10  C11  C12  C15   180.00   0.0  0
 Q58  CONST_28  C14  C13  C12  C15   180.00   0.0  0
 Q58  CONST_29  N2   C9   C14  C13   180.00   0.0  0
 Q58  CONST_30  O2   C10  C9   C14   180.00   0.0  0
 Q58  CONST_31  O2   C10  C11  C12   180.00   0.0  0
 Q58  CONST_32  C7   N    C8   N2    180.00   0.0  0
 Q58  CONST_33  C5   N1   C8   N2    180.00   0.0  0
 Q58  CONST_34  C11  C10  C9   N2    180.00   0.0  0
 Q58  CONST_35  H7   C11  C12  C13   180.00   0.0  0
 Q58  CONST_36  H9   C14  C13  C12   180.00   0.0  0
 Q58  CONST_37  H9   C14  C9   C10   180.00   0.0  0
 Q58  CONST_38  H7   C11  C10  C9    180.00   0.0  0
 Q58  CONST_39  H8   C13  C14  C9    180.00   0.0  0
 Q58  CONST_40  H4   C6   C5   N1    180.00   0.0  0
 Q58  CONST_41  H8   C13  C12  C11   180.00   0.0  0
 Q58  CONST_42  H5   C7   C6   C5    180.00   0.0  0
 Q58  CONST_43  H23  C22  C4   C5      0.00   0.0  0
 Q58  CONST_44  H3   C3   C4   C5      0.00   0.0  0
 Q58  CONST_45  H3   C3   C2   C1      0.00   0.0  0
 Q58  CONST_46  H23  C22  C4   C3    180.00   0.0  0
 Q58  CONST_47  H4   C6   C5   C4      0.00   0.0  0
 Q58  CONST_48  H4   C6   C7   N     180.00   0.0  0
 Q58  CONST_49  H5   C7   N    C8    180.00   0.0  0
 Q58  CONST_50  H3   C3   C4   C22   180.00   0.0  0
 Q58  CONST_51  H23  C22  N4   C23   180.00   0.0  0
 Q58  CONST_52  H3   C3   C2   C23   180.00   0.0  0
 Q58  CONST_53  C12  C15  N3   C16   180.00   0.0  0
 Q58  CONST_54  O1   C15  N3   C16     0.00   0.0  0
 Q58  CONST_55  H10  N3   C15  C12     0.00   0.0  0
 Q58  CONST_56  H10  N3   C15  O1    180.00   0.0  0
 Q58  Var_01    O    C18  C17  C16   -56.49  30.0  1
 Q58  Var_02    O    C19  C20  C16    56.49  30.0  1
 Q58  Var_03    C19  O    C18  C17    59.82  30.0  1
 Q58  Var_04    C24  N5   C23  N4   -167.94  30.0  1
 Q58  Var_05    C23  N5   C24  C1    -21.11  30.0  1
 Q58  Var_06    C24  N5   C23  C2     13.04  30.0  1
 Q58  Var_07    C18  O    C19  C20   -59.82  30.0  1
 Q58  Var_08    C8   N2   C9   C14   -54.20  30.0  2
 Q58  Var_09    C8   N2   C9   C10   124.53  30.0  2
 Q58  Var_10    N    C8   N2   C9   -174.40  30.0  2
 Q58  Var_11    N1   C8   N2   C9      5.39  30.0  2
 Q58  Var_12    H15  C18  C17  C16    66.04  30.0  1
 Q58  Var_13    H14  C18  C17  C16  -175.84  30.0  1
 Q58  Var_14    H16  C19  C20  C16   175.75  30.0  1
 Q58  Var_15    H17  C19  C20  C16   -66.15  30.0  1
 Q58  Var_16    H24  N5   C23  N4    -17.26  30.0  1
 Q58  Var_17    H13  C17  C18  O    -178.10  30.0  1
 Q58  Var_18    H12  C17  C18  O      64.14  30.0  1
 Q58  Var_19    H19  C20  C19  O     -64.16  30.0  1
 Q58  Var_20    H18  C20  C19  O     178.25  30.0  1
 Q58  Var_21    H24  N5   C24  C1   -171.87  30.0  1
 Q58  Var_22    H24  N5   C23  C2    163.73  30.0  1
 Q58  Var_23    H15  C18  O    C19   -62.18  30.0  1
 Q58  Var_24    H14  C18  O    C19  -178.77  30.0  1
 Q58  Var_25    H16  C19  O    C18   178.98  30.0  1
 Q58  Var_26    H17  C19  O    C18    62.32  30.0  1
 Q58  Var_27    H26  C24  N5   C23    98.27  30.0  1
 Q58  Var_28    H25  C24  N5   C23  -142.09  30.0  1
 Q58  Var_29    O1   C15  C12  C13  -148.86  30.0  2
 Q58  Var_30    N3   C15  C12  C13    32.99  30.0  2
 Q58  Var_31    C21  O2   C10  C9    178.54  30.0  3
 Q58  Var_32    C11  C12  C15  N3   -146.80  30.0  2
 Q58  Var_33    C21  O2   C10  C11    -2.56  30.0  3
 Q58  Var_34    O1   C15  C12  C11    31.35  30.0  2
 Q58  Var_35    H6   N2   C9   C14   145.97  30.0  2
 Q58  Var_36    H6   N2   C9   C10   -35.30  30.0  2
 Q58  Var_37    H6   N2   C8   N1    165.75  30.0  2
 Q58  Var_38    H6   N2   C8   N     -14.04  30.0  2
 Q58  Var_39    H20  C21  O2   C10  -178.94  30.0  3
 Q58  Var_40    H22  C21  O2   C10   -60.12  30.0  3
 Q58  Var_41    H21  C21  O2   C10    62.32  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
 Q58  chir_01  C16  N3  C17  C20  negativ
 Q58  chir_02  C1   C2  C24  C    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
 Q58  plan-1  C15  0.020
 Q58  plan-1  C13  0.020
 Q58  plan-1  C14  0.020
 Q58  plan-1  C12  0.020
 Q58  plan-1  C10  0.020
 Q58  plan-1  C9   0.020
 Q58  plan-1  N2   0.020
 Q58  plan-1  C11  0.020
 Q58  plan-1  O2   0.020
 Q58  plan-1  H8   0.020
 Q58  plan-1  H9   0.020
 Q58  plan-1  H7   0.020
 Q58  plan-2  N5   0.020
 Q58  plan-2  N4   0.020
 Q58  plan-2  C5   0.020
 Q58  plan-2  C1   0.020
 Q58  plan-2  C2   0.020
 Q58  plan-2  C3   0.020
 Q58  plan-2  C4   0.020
 Q58  plan-2  C22  0.020
 Q58  plan-2  C23  0.020
 Q58  plan-2  H3   0.020
 Q58  plan-2  H23  0.020
 Q58  plan-3  N2   0.020
 Q58  plan-3  N1   0.020
 Q58  plan-3  C5   0.020
 Q58  plan-3  C4   0.020
 Q58  plan-3  N    0.020
 Q58  plan-3  C8   0.020
 Q58  plan-3  C7   0.020
 Q58  plan-3  C6   0.020
 Q58  plan-3  H5   0.020
 Q58  plan-3  H4   0.020
 Q58  plan-4  C15  0.020
 Q58  plan-4  C16  0.020
 Q58  plan-4  C12  0.020
 Q58  plan-4  N3   0.020
 Q58  plan-4  O1   0.020
 Q58  plan-4  H10  0.020

