# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:56:32 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
#
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
 0SD  0SD  2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol  ligand  69  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0SD
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
 0SD  N    N  NT    0  -0.399   3.4215  -0.8898   1.4883
 0SD  C    C  CH3   0  -0.671   7.7830   0.8829  -0.8324
 0SD  O    O  O2    0  -0.481   1.3382   3.7461  -1.3824
 0SD  C1   C  CT    0   0.215   6.4749   0.3130  -1.3726
 0SD  N1   N  N     0  -0.426   0.7106  -0.5326   1.2438
 0SD  O1   O  OH1   0  -0.678   5.7204   1.4331  -1.8235
 0SD  C2   C  CH3   0  -0.682   6.7947  -0.6085  -2.5512
 0SD  N2   N  N     0  -0.508  -2.3051   0.5986  -0.3663
 0SD  C3   C  CH1   0  -0.225   5.7129  -0.4581  -0.2676
 0SD  N3   N  N     0  -0.496  -2.8143  -1.3644   0.8488
 0SD  C4   C  CH2   0  -0.433   5.4369   0.3877   0.9756
 0SD  N4   N  NR15  0  -0.406  -6.8485  -2.6590   0.9955
 0SD  C5   C  CH2   0  -0.274   4.6688  -0.3952   2.0288
 0SD  N5   N  N     0  -0.313  -7.6940  -1.8977   0.3234
 0SD  C6   C  CH2   0  -0.279   3.6511  -1.7737   0.3651
 0SD  N6   N  NT    0  -0.496  -0.2213   1.5060  -0.6008
 0SD  C7   C  CH2   0  -0.454   4.3947  -1.0629  -0.7551
 0SD  C8   C  CH2   0  -0.319   2.5527  -1.4699   2.4791
 0SD  C9   C  CR6   0   0.214   1.1160  -1.5056   2.0180
 0SD  C10  C  CR16  0  -0.325   0.2405  -2.5306   2.4321
 0SD  C11  C  CR16  0  -0.203  -1.0690  -2.4900   2.0404
 0SD  C12  C  CR66  0   0.229  -1.5129  -1.4406   1.2083
 0SD  C13  C  CR66  0   0.086  -0.5512  -0.4962   0.8094
 0SD  C14  C  CR6   0   0.544  -1.0185   0.5512  -0.0785
 0SD  C15  C  CR6   0   0.347  -3.1429  -0.3358   0.1085
 0SD  C16  C  CR6   0  -0.009  -4.5642  -0.1907  -0.2582
 0SD  C17  C  CR16  0  -0.342  -4.9923   0.8527  -1.0439
 0SD  C18  C  CR16  0  -0.251  -6.3523   1.0217  -1.4064
 0SD  C19  C  CR16  0  -0.295  -7.3199   0.1498  -0.9945
 0SD  C20  C  CR56  0   0.243  -6.9185  -0.9366  -0.1864
 0SD  C21  C  CR56  0  -0.092  -5.5527  -1.1142   0.1844
 0SD  C22  C  CR15  0  -0.038  -5.5717  -2.2685   0.9642
 0SD  C23  C  CH2   0  -0.329  -0.8035   2.5899  -1.3805
 0SD  C24  C  CH2   0  -0.186  -0.0393   3.8758  -1.1170
 0SD  C25  C  CH2   0  -0.183   1.8978   2.7169  -0.5994
 0SD  C26  C  CH2   0  -0.359   1.2155   1.3849  -0.8386
 0SD  H2   H  HCH3  0   0.233   8.3712   1.3240  -1.6390
 0SD  H3   H  HCH3  0   0.236   7.6178   1.6551  -0.0815
 0SD  H4   H  HCH3  0   0.225   8.3829   0.0955  -0.3748
 0SD  H5   H  HOH1  0   0.440   4.9609   1.1109  -2.3186
 0SD  H6   H  HCH3  0   0.226   7.3626  -1.4809  -2.2245
 0SD  H7   H  HCH3  0   0.231   5.8955  -0.9746  -3.0498
 0SD  H8   H  HCH3  0   0.234   7.3931  -0.0805  -3.2956
 0SD  H9   H  HCH1  0   0.210   6.3612  -1.2919   0.0351
 0SD  H10  H  HCH2  0   0.232   6.3677   0.7399   1.4238
 0SD  H11  H  HCH2  0   0.219   4.8580   1.2732   0.6979
 0SD  H12  H  HNR5  0   0.430  -7.2002  -3.4707   1.4818
 0SD  H13  H  HCH2  0   0.232   4.4501   0.2572   2.8780
 0SD  H14  H  HCH2  0   0.181   5.3046  -1.2131   2.4139
 0SD  H15  H  HCH2  0   0.192   4.2201  -2.6703   0.6728
 0SD  H16  H  HCH2  0   0.239   2.6918  -2.1300  -0.0166
 0SD  H17  H  HCH2  0   0.211   3.7396  -0.2831  -1.1581
 0SD  H18  H  HCH2  0   0.239   4.5613  -1.7829  -1.5584
 0SD  H19  H  HCH2  0   0.215   2.8599  -2.4828   2.7894
 0SD  H20  H  HCH2  0   0.261   2.5953  -0.8547   3.3845
 0SD  H21  H  HCR6  0   0.272   0.6063  -3.3367   3.0554
 0SD  H22  H  HCR6  0   0.273  -1.7762  -3.2477   2.3527
 0SD  H23  H  HCR6  0   0.263  -4.2686   1.5723  -1.4009
 0SD  H24  H  HCR6  0   0.258  -6.6198   1.8685  -2.0249
 0SD  H25  H  HCR6  0   0.262  -8.3576   0.2802  -1.2724
 0SD  H26  H  HCR5  0   0.292  -4.7961  -2.8096   1.4742
 0SD  H27  H  HCH2  0   0.239  -0.7729   2.3407  -2.4478
 0SD  H28  H  HCH2  0   0.280  -1.8451   2.7295  -1.1051
 0SD  H29  H  HCH2  0   0.208  -0.2026   4.1851  -0.0747
 0SD  H30  H  HCH2  0   0.245  -0.4268   4.6643  -1.7637
 0SD  H31  H  HCH2  0   0.233   2.9536   2.6352  -0.8655
 0SD  H32  H  HCH2  0   0.208   1.8378   2.9675   0.4691
 0SD  H33  H  HCH2  0   0.319   1.6594   0.6429  -0.1841
 0SD  H34  H  HCH2  0   0.234   1.3695   1.0727  -1.8794

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
 0SD  C    C1   single    1.526  0.020  1.526
 0SD  O1   C1   single    1.424  0.020  1.424
 0SD  C1   C2   single    1.530  0.020  1.530
 0SD  C1   C3   single    1.548  0.020  1.548
 0SD  C3   C7   single    1.530  0.020  1.530
 0SD  C3   C4   single    1.529  0.020  1.529
 0SD  C7   C6   single    1.521  0.020  1.521
 0SD  C4   C5   single    1.521  0.020  1.521
 0SD  C18  C17  aromatic  1.418  0.020  1.418
 0SD  C18  C19  aromatic  1.366  0.020  1.366
 0SD  C17  C16  aromatic  1.375  0.020  1.375
 0SD  C6   N    single    1.448  0.020  1.448
 0SD  C19  C20  aromatic  1.412  0.020  1.412
 0SD  C5   N    single    1.447  0.020  1.447
 0SD  C11  C10  aromatic  1.367  0.020  1.367
 0SD  C11  C12  aromatic  1.411  0.020  1.411
 0SD  N3   C12  aromatic  1.352  0.020  1.352
 0SD  N3   C15  aromatic  1.309  0.020  1.309
 0SD  C16  C15  single    1.475  0.020  1.475
 0SD  C16  C21  aromatic  1.423  0.020  1.423
 0SD  C10  C9   aromatic  1.410  0.020  1.410
 0SD  N    C8   single    1.440  0.020  1.440
 0SD  C12  C13  aromatic  1.406  0.020  1.406
 0SD  C15  N2   aromatic  1.342  0.020  1.342
 0SD  C20  C21  aromatic  1.426  0.020  1.426
 0SD  C20  N5   aromatic  1.336  0.020  1.336
 0SD  C21  C22  aromatic  1.393  0.020  1.393
 0SD  C9   N1   aromatic  1.308  0.020  1.308
 0SD  C9   C8   single    1.509  0.020  1.509
 0SD  C13  N1   aromatic  1.335  0.020  1.335
 0SD  C13  C14  aromatic  1.450  0.020  1.450
 0SD  N2   C14  aromatic  1.319  0.020  1.319
 0SD  C14  N6   single    1.349  0.020  1.349
 0SD  N5   N4   aromatic  1.321  0.020  1.321
 0SD  C26  N6   single    1.461  0.020  1.461
 0SD  C26  C25  single    1.516  0.020  1.516
 0SD  C22  N4   aromatic  1.335  0.020  1.335
 0SD  N6   C23  single    1.457  0.020  1.457
 0SD  C23  C24  single    1.519  0.020  1.519
 0SD  C25  O    single    1.409  0.020  1.409
 0SD  O    C24  single    1.409  0.020  1.409
 0SD  C    H2   single    0.970  0.020  1.090
 0SD  C    H3   single    0.970  0.020  1.090
 0SD  C    H4   single    0.970  0.020  1.090
 0SD  O1   H5   single    0.850  0.020  0.980
 0SD  C2   H6   single    0.970  0.020  1.090
 0SD  C2   H7   single    0.970  0.020  1.090
 0SD  C2   H8   single    0.970  0.020  1.090
 0SD  C3   H9   single    0.970  0.020  1.090
 0SD  C4   H10  single    0.970  0.020  1.090
 0SD  C4   H11  single    0.970  0.020  1.090
 0SD  N4   H12  single    0.860  0.020  1.020
 0SD  C5   H13  single    0.970  0.020  1.090
 0SD  C5   H14  single    0.970  0.020  1.090
 0SD  C6   H15  single    0.970  0.020  1.090
 0SD  C6   H16  single    0.970  0.020  1.090
 0SD  C7   H17  single    0.970  0.020  1.090
 0SD  C7   H18  single    0.970  0.020  1.090
 0SD  C8   H19  single    0.970  0.020  1.090
 0SD  C8   H20  single    0.970  0.020  1.090
 0SD  C10  H21  single    0.930  0.020  1.080
 0SD  C11  H22  single    0.930  0.020  1.080
 0SD  C17  H23  single    0.930  0.020  1.080
 0SD  C18  H24  single    0.930  0.020  1.080
 0SD  C19  H25  single    0.930  0.020  1.080
 0SD  C22  H26  single    0.930  0.020  1.080
 0SD  C23  H27  single    0.970  0.020  1.090
 0SD  C23  H28  single    0.970  0.020  1.090
 0SD  C24  H29  single    0.970  0.020  1.090
 0SD  C24  H30  single    0.970  0.020  1.090
 0SD  C25  H31  single    0.970  0.020  1.090
 0SD  C25  H32  single    0.970  0.020  1.090
 0SD  C26  H33  single    0.970  0.020  1.090
 0SD  C26  H34  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
 0SD  C8   N    C6   112.56  3.000
 0SD  C8   N    C5   113.64  3.000
 0SD  C6   N    C5   111.22  3.000
 0SD  H4   C    H3   107.81  3.000
 0SD  H4   C    H2   107.79  3.000
 0SD  H3   C    H2   107.74  3.000
 0SD  H4   C    C1   110.51  3.000
 0SD  H3   C    C1   112.25  3.000
 0SD  H2   C    C1   110.57  3.000
 0SD  C25  O    C24  110.54  3.000
 0SD  C3   C1   C2   110.66  3.000
 0SD  C3   C1   O1   110.92  3.000
 0SD  C2   C1   O1   109.92  3.000
 0SD  C3   C1   C    110.82  3.000
 0SD  C2   C1   C    108.58  3.000
 0SD  O1   C1   C    105.82  3.000
 0SD  C13  N1   C9   120.39  3.000
 0SD  H5   O1   C1   108.53  3.000
 0SD  H8   C2   H7   107.60  3.000
 0SD  H8   C2   H6   107.80  3.000
 0SD  H7   C2   H6   107.30  3.000
 0SD  H8   C2   C1   110.41  3.000
 0SD  H7   C2   C1   112.45  3.000
 0SD  H6   C2   C1   111.09  3.000
 0SD  C15  N2   C14  120.44  3.000
 0SD  H9   C3   C7   107.22  3.000
 0SD  H9   C3   C4   107.60  3.000
 0SD  C7   C3   C4   108.80  3.000
 0SD  H9   C3   C1   106.51  3.000
 0SD  C4   C3   C1   113.19  3.000
 0SD  C7   C3   C1   113.17  3.000
 0SD  C15  N3   C12  115.85  3.000
 0SD  H11  C4   H10  107.12  3.000
 0SD  H11  C4   C5   108.99  3.000
 0SD  H10  C4   C5   108.21  3.000
 0SD  H11  C4   C3   109.70  3.000
 0SD  H10  C4   C3   111.00  3.000
 0SD  C5   C4   C3   111.69  3.000
 0SD  H12  N4   C22  125.42  3.000
 0SD  H12  N4   N5   119.03  3.000
 0SD  C22  N4   N5   115.55  3.000
 0SD  H14  C5   H13  106.62  3.000
 0SD  H14  C5   C4   109.38  3.000
 0SD  H13  C5   C4   109.39  3.000
 0SD  H14  C5   N    111.91  3.000
 0SD  H13  C5   N    108.78  3.000
 0SD  C4   C5   N    110.66  3.000
 0SD  C20  N5   N4   103.71  3.000
 0SD  H16  C6   H15  106.55  3.000
 0SD  H16  C6   C7   108.93  3.000
 0SD  H15  C6   C7   109.41  3.000
 0SD  H16  C6   N    109.33  3.000
 0SD  H15  C6   N    111.15  3.000
 0SD  C7   C6   N    111.32  3.000
 0SD  C26  N6   C23  111.56  3.000
 0SD  C23  N6   C14  119.85  3.000
 0SD  C26  N6   C14  125.83  3.000
 0SD  H18  C7   H17  106.87  3.000
 0SD  H18  C7   C6   107.97  3.000
 0SD  H17  C7   C6   108.15  3.000
 0SD  H18  C7   C3   111.33  3.000
 0SD  H17  C7   C3   110.55  3.000
 0SD  C6   C7   C3   111.79  3.000
 0SD  H20  C8   H19  105.80  3.000
 0SD  H20  C8   C9   107.62  3.000
 0SD  H19  C8   C9   109.23  3.000
 0SD  H20  C8   N    108.60  3.000
 0SD  H19  C8   N    113.30  3.000
 0SD  C9   C8   N    111.94  3.000
 0SD  C10  C9   C8   121.23  3.000
 0SD  C8   C9   N1   117.28  3.000
 0SD  C10  C9   N1   121.48  3.000
 0SD  H21  C10  C11  120.70  3.000
 0SD  H21  C10  C9   120.04  3.000
 0SD  C11  C10  C9   119.26  3.000
 0SD  H22  C11  C12  119.03  3.000
 0SD  H22  C11  C10  121.48  3.000
 0SD  C12  C11  C10  119.50  3.000
 0SD  C13  C12  C11  116.86  3.000
 0SD  C13  C12  N3   123.04  3.000
 0SD  C11  C12  N3   120.10  3.000
 0SD  C14  C13  C12  116.00  3.000
 0SD  C14  C13  N1   121.56  3.000
 0SD  C12  C13  N1   122.42  3.000
 0SD  C13  C14  N6   123.89  3.000
 0SD  N6   C14  N2   117.80  3.000
 0SD  C13  C14  N2   118.28  3.000
 0SD  C16  C15  N3   117.37  3.000
 0SD  C16  C15  N2   116.43  3.000
 0SD  N3   C15  N2   126.19  3.000
 0SD  C21  C16  C17  117.00  3.000
 0SD  C21  C16  C15  121.87  3.000
 0SD  C17  C16  C15  121.13  3.000
 0SD  H23  C17  C18  118.59  3.000
 0SD  H23  C17  C16  119.04  3.000
 0SD  C18  C17  C16  122.38  3.000
 0SD  H24  C18  C19  119.78  3.000
 0SD  H24  C18  C17  118.46  3.000
 0SD  C19  C18  C17  121.76  3.000
 0SD  H25  C19  C20  120.81  3.000
 0SD  H25  C19  C18  121.66  3.000
 0SD  C20  C19  C18  117.53  3.000
 0SD  C21  C20  C19  121.11  3.000
 0SD  C21  C20  N5   111.54  3.000
 0SD  C19  C20  N5   127.35  3.000
 0SD  C22  C21  C20  103.62  3.000
 0SD  C22  C21  C16  136.15  3.000
 0SD  C20  C21  C16  120.23  3.000
 0SD  H26  C22  C21  132.30  3.000
 0SD  H26  C22  N4   122.13  3.000
 0SD  C21  C22  N4   105.57  3.000
 0SD  H28  C23  H27  107.62  3.000
 0SD  H28  C23  C24  109.25  3.000
 0SD  H27  C23  C24  110.32  3.000
 0SD  H28  C23  N6   110.07  3.000
 0SD  H27  C23  N6   109.92  3.000
 0SD  C24  C23  N6   109.64  3.000
 0SD  H30  C24  H29  107.82  3.000
 0SD  H30  C24  C23  109.29  3.000
 0SD  H29  C24  C23  109.14  3.000
 0SD  H30  C24  O    107.59  3.000
 0SD  H29  C24  O    110.47  3.000
 0SD  C23  C24  O    112.41  3.000
 0SD  H32  C25  H31  107.86  3.000
 0SD  H32  C25  C26  109.23  3.000
 0SD  H31  C25  C26  109.34  3.000
 0SD  H32  C25  O    110.61  3.000
 0SD  H31  C25  O    107.65  3.000
 0SD  C26  C25  O    112.05  3.000
 0SD  H34  C26  H33  108.68  3.000
 0SD  H34  C26  C25  109.67  3.000
 0SD  H33  C26  C25  108.77  3.000
 0SD  H34  C26  N6   108.42  3.000
 0SD  H33  C26  N6   111.16  3.000
 0SD  C25  C26  N6   110.12  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
 0SD  CONST_01  C11  C10  C9   N1      0.00   0.0  0
 0SD  CONST_02  C11  C12  C13  N1      0.00   0.0  0
 0SD  CONST_03  N3   C12  C13  N1    180.00   0.0  0
 0SD  CONST_04  N2   C14  C13  N1    180.00   0.0  0
 0SD  CONST_05  C12  N3   C15  N2      0.00   0.0  0
 0SD  CONST_06  C17  C16  C15  N2      0.00   0.0  0
 0SD  CONST_07  C21  C16  C15  N2    180.00   0.0  0
 0SD  CONST_08  C12  C13  C14  N2      0.00   0.0  0
 0SD  CONST_09  C10  C11  C12  N3    180.00   0.0  0
 0SD  CONST_10  C14  C13  C12  N3      0.00   0.0  0
 0SD  CONST_11  C17  C16  C15  N3    180.00   0.0  0
 0SD  CONST_12  C21  C16  C15  N3      0.00   0.0  0
 0SD  CONST_13  C14  N2   C15  N3      0.00   0.0  0
 0SD  CONST_14  C19  C20  N5   N4    180.00   0.0  0
 0SD  CONST_15  C21  C20  N5   N4      0.00   0.0  0
 0SD  CONST_16  C16  C21  C22  N4    180.00   0.0  0
 0SD  CONST_17  C20  C21  C22  N4      0.00   0.0  0
 0SD  CONST_18  C18  C19  C20  N5    180.00   0.0  0
 0SD  CONST_19  C16  C21  C20  N5    180.00   0.0  0
 0SD  CONST_20  C22  C21  C20  N5      0.00   0.0  0
 0SD  CONST_21  C21  C22  N4   N5      0.00   0.0  0
 0SD  CONST_22  C12  C11  C10  C9      0.00   0.0  0
 0SD  CONST_23  C12  C13  N1   C9      0.00   0.0  0
 0SD  CONST_24  C14  C13  N1   C9    180.00   0.0  0
 0SD  CONST_25  C13  C12  C11  C10     0.00   0.0  0
 0SD  CONST_26  C13  N1   C9   C10     0.00   0.0  0
 0SD  CONST_27  C15  N3   C12  C11   180.00   0.0  0
 0SD  CONST_28  C14  C13  C12  C11   180.00   0.0  0
 0SD  CONST_29  C16  C15  N3   C12   180.00   0.0  0
 0SD  CONST_30  C15  N3   C12  C13     0.00   0.0  0
 0SD  CONST_31  C15  N2   C14  C13     0.00   0.0  0
 0SD  CONST_32  C16  C15  N2   C14   180.00   0.0  0
 0SD  CONST_33  C18  C17  C16  C15   180.00   0.0  0
 0SD  CONST_34  C20  C21  C16  C15   180.00   0.0  0
 0SD  CONST_35  C22  C21  C16  C15     0.00   0.0  0
 0SD  CONST_36  C19  C18  C17  C16     0.00   0.0  0
 0SD  CONST_37  C19  C20  C21  C16     0.00   0.0  0
 0SD  CONST_38  C20  C19  C18  C17     0.00   0.0  0
 0SD  CONST_39  C20  C21  C16  C17     0.00   0.0  0
 0SD  CONST_40  C22  C21  C16  C17   180.00   0.0  0
 0SD  CONST_41  C21  C16  C17  C18     0.00   0.0  0
 0SD  CONST_42  C21  C20  C19  C18     0.00   0.0  0
 0SD  CONST_43  C22  C21  C20  C19   180.00   0.0  0
 0SD  CONST_44  C22  N4   N5   C20     0.00   0.0  0
 0SD  CONST_45  N6   C14  C13  N1      0.00   0.0  0
 0SD  CONST_46  C12  C13  C14  N6    180.00   0.0  0
 0SD  CONST_47  C15  N2   C14  N6    180.00   0.0  0
 0SD  CONST_48  C11  C10  C9   C8    180.00   0.0  0
 0SD  CONST_49  C13  N1   C9   C8    180.00   0.0  0
 0SD  CONST_50  H21  C10  C9   N1    180.00   0.0  0
 0SD  CONST_51  H22  C11  C12  N3      0.00   0.0  0
 0SD  CONST_52  H25  C19  C20  N5      0.00   0.0  0
 0SD  CONST_53  H26  C22  N4   N5    180.00   0.0  0
 0SD  CONST_54  H23  C17  C16  C15     0.00   0.0  0
 0SD  CONST_55  H24  C18  C17  C16   180.00   0.0  0
 0SD  CONST_56  H12  N4   N5   C20   180.00   0.0  0
 0SD  Var_01    C3   C7   C6   N      55.74  30.0  1
 0SD  Var_02    C3   C4   C5   N     -57.46  30.0  1
 0SD  Var_03    N6   C26  C25  O     -55.76  30.0  1
 0SD  Var_04    N6   C23  C24  O      56.02  30.0  1
 0SD  Var_05    C26  N6   C14  N2   -155.63  30.0  2
 0SD  Var_06    C6   N    C5   C4     60.40  30.0  1
 0SD  Var_07    C7   C6   N    C5    -59.73  30.0  1
 0SD  Var_08    C25  C26  N6   C14  -145.26  30.0  1
 0SD  Var_09    C24  C23  N6   C14   144.14  30.0  1
 0SD  Var_10    C26  C25  O    C24    57.90  30.0  1
 0SD  Var_11    C10  C9   C8   N     148.44  30.0  3
 0SD  Var_12    C9   C8   N    C5    158.98  30.0  3
 0SD  Var_13    H2   C    C1   C3    173.39  30.0  3
 0SD  Var_14    H6   C2   C1   C3    -56.43  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
 0SD  chir_01  C3  C1  C7  C4  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
 0SD  plan-1  N4   0.020
 0SD  plan-1  N5   0.020
 0SD  plan-1  C15  0.020
 0SD  plan-1  C16  0.020
 0SD  plan-1  C17  0.020
 0SD  plan-1  C18  0.020
 0SD  plan-1  C19  0.020
 0SD  plan-1  C20  0.020
 0SD  plan-1  C21  0.020
 0SD  plan-1  C22  0.020
 0SD  plan-1  H12  0.020
 0SD  plan-1  H23  0.020
 0SD  plan-1  H24  0.020
 0SD  plan-1  H25  0.020
 0SD  plan-1  H26  0.020
 0SD  plan-2  N1   0.020
 0SD  plan-2  N2   0.020
 0SD  plan-2  N3   0.020
 0SD  plan-2  N6   0.020
 0SD  plan-2  C8   0.020
 0SD  plan-2  C9   0.020
 0SD  plan-2  C10  0.020
 0SD  plan-2  C11  0.020
 0SD  plan-2  C12  0.020
 0SD  plan-2  C13  0.020
 0SD  plan-2  C14  0.020
 0SD  plan-2  C15  0.020
 0SD  plan-2  C16  0.020
 0SD  plan-2  H21  0.020
 0SD  plan-2  H22  0.020

