# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 23:33:56 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2-(1-{[2-(5-fluoro-1H-indol-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)c5c(F)ccc6[nH]ccc56
#
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
 0SC  0SC  2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol  ligand  70  37  .  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_0SC
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
 0SC  F    F  F     0  -0.308  -4.8783  -2.0332   1.5470
 0SC  C24  C  CR6   0   0.518  -5.3739  -0.8307   1.2070
 0SC  C23  C  CR16  0  -0.445  -6.7310  -0.6233   1.4598
 0SC  C22  C  CR16  0  -0.285  -7.3130   0.5924   1.1659
 0SC  C21  C  CR56  0   0.339  -6.4980   1.5840   0.6312
 0SC  N5   N  NR15  0  -0.678  -6.8049   2.8559   0.2420
 0SC  C20  C  CR15  0  -0.016  -5.6840   3.4614  -0.2358
 0SC  C19  C  CR15  0  -0.445  -4.6233   2.6017  -0.1654
 0SC  C18  C  CR56  0   0.083  -5.1187   1.3841   0.3906
 0SC  C17  C  CR6   0  -0.249  -4.5355   0.1304   0.6739
 0SC  C16  C  CR6   0   0.318  -3.1074  -0.1229   0.3862
 0SC  N4   N  N     0  -0.474  -2.2660   0.8441   0.6506
 0SC  C13  C  CR66  0   0.218  -0.9846   0.6163   0.2846
 0SC  C12  C  CR16  0  -0.205  -0.0223   1.6336   0.4656
 0SC  C11  C  CR16  0  -0.300   1.2568   1.4362   0.0348
 0SC  N3   N  N     0  -0.484  -2.8077  -1.3141  -0.1390
 0SC  C15  C  CR6   0   0.530  -1.5587  -1.6136  -0.4558
 0SC  N6   N  NT    0  -0.495  -1.3330  -2.8501  -0.9407
 0SC  C28  C  CH2   0  -0.341  -0.0512  -3.5431  -0.9903
 0SC  C27  C  CH2   0  -0.183   0.0750  -4.3063  -2.2954
 0SC  O1   O  O2    0  -0.482  -0.9960  -5.2017  -2.4890
 0SC  C26  C  CH2   0  -0.185  -2.2297  -4.5220  -2.4591
 0SC  C25  C  CH2   0  -0.327  -2.4423  -3.7690  -1.1582
 0SC  C14  C  CR66  0   0.101  -0.5464  -0.5853  -0.3023
 0SC  N2   N  N     0  -0.457   0.7150  -0.7509  -0.7307
 0SC  C10  C  CR6   0   0.211   1.5895   0.2125  -0.5860
 0SC  C9   C  CH2   0  -0.329   2.9602  -0.0037  -1.1733
 0SC  N1   N  NT    0  -0.418   3.9938   0.6851  -0.4417
 0SC  C6   C  CH2   0  -0.269   5.1981   0.8717  -1.2275
 0SC  C5   C  CH2   0  -0.445   6.2142   1.7252  -0.4851
 0SC  C7   C  CH2   0  -0.282   4.2865   0.0449   0.8277
 0SC  C8   C  CH2   0  -0.420   5.2645   0.8713   1.6463
 0SC  C4   C  CH1   0  -0.263   6.5603   1.1179   0.8741
 0SC  C2   C  CT    0   0.239   7.6117   1.9193   1.6733
 0SC  O2   O  OH1   0  -0.680   7.9135   1.2206   2.8776
 0SC  C3   C  CH3   0  -0.680   8.8927   2.0861   0.8539
 0SC  C1   C  CH3   0  -0.678   7.1039   3.2885   2.1098
 0SC  H1   H  HCR6  0   0.273  -7.3158  -1.4250   1.8911
 0SC  H2   H  HCR6  0   0.274  -8.3658   0.7615   1.3505
 0SC  H3   H  HNR5  0   0.413  -7.7175   3.2774   0.2859
 0SC  H4   H  HCR5  0   0.284  -5.7212   4.4774  -0.5946
 0SC  H5   H  HCR5  0   0.248  -3.6121   2.8199  -0.4616
 0SC  H6   H  HCR6  0   0.272  -0.3277   2.5620   0.9312
 0SC  H7   H  HCR6  0   0.271   2.0175   2.1955   0.1525
 0SC  H8   H  HCH2  0   0.296   0.7678  -2.8397  -0.9054
 0SC  H9   H  HCH2  0   0.241  -0.0005  -4.2421  -0.1468
 0SC  H10  H  HCH2  0   0.207   0.1389  -3.5926  -3.1292
 0SC  H11  H  HCH2  0   0.244   0.9949  -4.8927  -2.2834
 0SC  H12  H  HCH2  0   0.207  -2.3028  -3.8160  -3.2986
 0SC  H13  H  HCH2  0   0.244  -3.0181  -5.2665  -2.5784
 0SC  H14  H  HCH2  0   0.241  -2.5097  -4.4700  -0.3176
 0SC  H15  H  HCH2  0   0.281  -3.3780  -3.2210  -1.2043
 0SC  H16  H  HCH2  0   0.222   3.1377  -1.0870  -1.2668
 0SC  H17  H  HCH2  0   0.262   2.9426   0.3898  -2.1957
 0SC  H19  H  HCH2  0   0.187   5.6615  -0.0945  -1.4955
 0SC  H20  H  HCH2  0   0.236   4.9284   1.3603  -2.1669
 0SC  H21  H  HCH2  0   0.238   7.1036   1.8158  -1.1111
 0SC  H22  H  HCH2  0   0.219   5.8048   2.7319  -0.3559
 0SC  H23  H  HCH2  0   0.237   3.3556  -0.0769   1.3874
 0SC  H24  H  HCH2  0   0.192   4.6957  -0.9702   0.6739
 0SC  H25  H  HCH2  0   0.220   4.7887   1.8236   1.8978
 0SC  H26  H  HCH2  0   0.229   5.4670   0.3551   2.5863
 0SC  H27  H  HCH1  0   0.211   7.0166   0.1348   0.6734
 0SC  H28  H  HOH1  0   0.439   8.2281   0.3415   2.6397
 0SC  H29  H  HCH3  0   0.227   8.7487   2.7475  -0.0004
 0SC  H30  H  HCH3  0   0.234   9.6808   2.5191   1.4724
 0SC  H31  H  HCH3  0   0.225   9.2474   1.1253   0.4718
 0SC  H32  H  HCH3  0   0.235   6.2569   3.2125   2.7921
 0SC  H33  H  HCH3  0   0.233   7.8937   3.8430   2.6198
 0SC  H34  H  HCH3  0   0.227   6.7900   3.8830   1.2519

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
 0SC  O2   C2   single    1.425  0.020  1.425
 0SC  C3   C2   single    1.530  0.020  1.530
 0SC  C1   C2   single    1.524  0.020  1.524
 0SC  C2   C4   single    1.545  0.020  1.545
 0SC  F    C24  single    1.344  0.020  1.344
 0SC  C23  C24  aromatic  1.396  0.020  1.396
 0SC  C23  C22  aromatic  1.380  0.020  1.380
 0SC  C4   C8   single    1.528  0.020  1.528
 0SC  C4   C5   single    1.528  0.020  1.528
 0SC  C8   C7   single    1.520  0.020  1.520
 0SC  C24  C17  aromatic  1.382  0.020  1.382
 0SC  C5   C6   single    1.520  0.020  1.520
 0SC  C22  C21  aromatic  1.391  0.020  1.391
 0SC  C12  C13  aromatic  1.412  0.020  1.412
 0SC  C12  C11  aromatic  1.364  0.020  1.364
 0SC  N4   C13  aromatic  1.352  0.020  1.352
 0SC  N4   C16  aromatic  1.309  0.020  1.309
 0SC  C17  C16  single    1.479  0.020  1.479
 0SC  C17  C18  aromatic  1.411  0.020  1.411
 0SC  C7   N1   single    1.452  0.020  1.452
 0SC  C13  C14  aromatic  1.407  0.020  1.407
 0SC  C11  C10  aromatic  1.412  0.020  1.412
 0SC  N1   C6   single    1.450  0.020  1.450
 0SC  N1   C9   single    1.442  0.020  1.442
 0SC  C16  N3   aromatic  1.336  0.020  1.336
 0SC  C21  C18  aromatic  1.414  0.020  1.414
 0SC  C21  N5   aromatic  1.365  0.020  1.365
 0SC  C10  N2   aromatic  1.309  0.020  1.309
 0SC  C10  C9   single    1.507  0.020  1.507
 0SC  C14  N2   aromatic  1.342  0.020  1.342
 0SC  C14  C15  aromatic  1.451  0.020  1.451
 0SC  C18  C19  aromatic  1.427  0.020  1.427
 0SC  N3   C15  aromatic  1.323  0.020  1.323
 0SC  C15  N6   single    1.347  0.020  1.347
 0SC  N5   C20  aromatic  1.361  0.020  1.361
 0SC  C28  N6   single    1.458  0.020  1.458
 0SC  C28  C27  single    1.517  0.020  1.517
 0SC  N6   C25  single    1.457  0.020  1.457
 0SC  C19  C20  aromatic  1.367  0.020  1.367
 0SC  C25  C26  single    1.518  0.020  1.518
 0SC  C27  O1   single    1.409  0.020  1.409
 0SC  O1   C26  single    1.409  0.020  1.409
 0SC  C23  H1   single    0.930  0.020  1.080
 0SC  C22  H2   single    0.930  0.020  1.080
 0SC  N5   H3   single    0.860  0.020  1.020
 0SC  C20  H4   single    0.930  0.020  1.080
 0SC  C19  H5   single    0.930  0.020  1.080
 0SC  C12  H6   single    0.930  0.020  1.080
 0SC  C11  H7   single    0.930  0.020  1.080
 0SC  C28  H8   single    0.970  0.020  1.090
 0SC  C28  H9   single    0.970  0.020  1.090
 0SC  C27  H10  single    0.970  0.020  1.090
 0SC  C27  H11  single    0.970  0.020  1.090
 0SC  C26  H12  single    0.970  0.020  1.090
 0SC  C26  H13  single    0.970  0.020  1.090
 0SC  C25  H14  single    0.970  0.020  1.090
 0SC  C25  H15  single    0.970  0.020  1.090
 0SC  C9   H16  single    0.970  0.020  1.090
 0SC  C9   H17  single    0.970  0.020  1.090
 0SC  C6   H19  single    0.970  0.020  1.090
 0SC  C6   H20  single    0.970  0.020  1.090
 0SC  C5   H21  single    0.970  0.020  1.090
 0SC  C5   H22  single    0.970  0.020  1.090
 0SC  C7   H23  single    0.970  0.020  1.090
 0SC  C7   H24  single    0.970  0.020  1.090
 0SC  C8   H25  single    0.970  0.020  1.090
 0SC  C8   H26  single    0.970  0.020  1.090
 0SC  C4   H27  single    0.970  0.020  1.090
 0SC  O2   H28  single    0.850  0.020  0.980
 0SC  C3   H29  single    0.970  0.020  1.090
 0SC  C3   H30  single    0.970  0.020  1.090
 0SC  C3   H31  single    0.970  0.020  1.090
 0SC  C1   H32  single    0.970  0.020  1.090
 0SC  C1   H33  single    0.970  0.020  1.090
 0SC  C1   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
 0SC  C17  C24  C23  123.79  3.000
 0SC  C17  C24  F    119.73  3.000
 0SC  C23  C24  F    116.45  3.000
 0SC  H1   C23  C22  120.66  3.000
 0SC  H1   C23  C24  119.18  3.000
 0SC  C22  C23  C24  120.17  3.000
 0SC  H2   C22  C21  121.63  3.000
 0SC  H2   C22  C23  120.79  3.000
 0SC  C21  C22  C23  117.59  3.000
 0SC  C18  C21  N5   107.61  3.000
 0SC  N5   C21  C22  129.96  3.000
 0SC  C18  C21  C22  122.43  3.000
 0SC  H3   N5   C20  125.18  3.000
 0SC  H3   N5   C21  125.58  3.000
 0SC  C20  N5   C21  109.24  3.000
 0SC  H4   C20  C19  129.53  3.000
 0SC  H4   C20  N5   120.52  3.000
 0SC  C19  C20  N5   109.95  3.000
 0SC  H5   C19  C18  127.33  3.000
 0SC  H5   C19  C20  125.97  3.000
 0SC  C18  C19  C20  106.69  3.000
 0SC  C17  C18  C19  133.83  3.000
 0SC  C19  C18  C21  106.51  3.000
 0SC  C17  C18  C21  119.63  3.000
 0SC  C16  C17  C18  120.81  3.000
 0SC  C18  C17  C24  116.38  3.000
 0SC  C16  C17  C24  122.80  3.000
 0SC  N3   C16  N4   126.44  3.000
 0SC  N3   C16  C17  116.48  3.000
 0SC  N4   C16  C17  117.06  3.000
 0SC  C13  N4   C16  115.47  3.000
 0SC  C14  C13  C12  117.16  3.000
 0SC  C14  C13  N4   123.50  3.000
 0SC  C12  C13  N4   119.33  3.000
 0SC  H6   C12  C11  121.64  3.000
 0SC  H6   C12  C13  118.73  3.000
 0SC  C11  C12  C13  119.62  3.000
 0SC  H7   C11  C10  119.39  3.000
 0SC  H7   C11  C12  121.58  3.000
 0SC  C10  C11  C12  119.03  3.000
 0SC  C15  N3   C16  120.52  3.000
 0SC  C14  C15  N6   124.86  3.000
 0SC  N6   C15  N3   116.88  3.000
 0SC  C14  C15  N3   118.22  3.000
 0SC  C25  N6   C28  111.38  3.000
 0SC  C25  N6   C15  120.34  3.000
 0SC  C28  N6   C15  126.57  3.000
 0SC  H9   C28  H8   108.59  3.000
 0SC  H9   C28  C27  109.71  3.000
 0SC  H8   C28  C27  109.35  3.000
 0SC  H9   C28  N6   108.50  3.000
 0SC  H8   C28  N6   110.70  3.000
 0SC  C27  C28  N6   109.97  3.000
 0SC  H11  C27  H10  107.96  3.000
 0SC  H11  C27  O1   107.50  3.000
 0SC  H10  C27  O1   110.63  3.000
 0SC  H11  C27  C28  109.33  3.000
 0SC  H10  C27  C28  109.31  3.000
 0SC  O1   C27  C28  111.99  3.000
 0SC  C26  O1   C27  110.86  3.000
 0SC  H13  C26  H12  107.86  3.000
 0SC  H13  C26  C25  109.32  3.000
 0SC  H12  C26  C25  109.05  3.000
 0SC  H13  C26  O1   107.54  3.000
 0SC  H12  C26  O1   110.60  3.000
 0SC  C25  C26  O1   112.34  3.000
 0SC  H15  C25  H14  107.60  3.000
 0SC  H15  C25  C26  109.56  3.000
 0SC  H14  C25  C26  110.39  3.000
 0SC  H15  C25  N6   110.14  3.000
 0SC  H14  C25  N6   109.61  3.000
 0SC  C26  C25  N6   109.52  3.000
 0SC  N2   C14  C15  122.30  3.000
 0SC  C15  C14  C13  115.60  3.000
 0SC  N2   C14  C13  122.07  3.000
 0SC  C10  N2   C14  120.11  3.000
 0SC  C9   C10  N2   117.32  3.000
 0SC  C9   C10  C11  120.67  3.000
 0SC  N2   C10  C11  121.94  3.000
 0SC  H17  C9   H16  106.05  3.000
 0SC  H17  C9   N1   108.27  3.000
 0SC  H16  C9   N1   113.41  3.000
 0SC  H17  C9   C10  107.31  3.000
 0SC  H16  C9   C10  108.71  3.000
 0SC  N1   C9   C10  112.70  3.000
 0SC  C7   N1   C6   111.30  3.000
 0SC  C6   N1   C9   112.46  3.000
 0SC  C7   N1   C9   112.19  3.000
 0SC  H20  C6   H19  106.63  3.000
 0SC  H20  C6   C5   109.49  3.000
 0SC  H19  C6   C5   109.21  3.000
 0SC  H20  C6   N1   108.57  3.000
 0SC  H19  C6   N1   111.55  3.000
 0SC  C5   C6   N1   111.26  3.000
 0SC  H22  C5   H21  107.22  3.000
 0SC  H22  C5   C4   110.19  3.000
 0SC  H21  C5   C4   111.01  3.000
 0SC  H22  C5   C6   108.90  3.000
 0SC  H21  C5   C6   108.13  3.000
 0SC  C4   C5   C6   111.26  3.000
 0SC  H24  C7   H23  106.51  3.000
 0SC  H24  C7   C8   109.64  3.000
 0SC  H23  C7   C8   109.45  3.000
 0SC  H24  C7   N1   110.97  3.000
 0SC  H23  C7   N1   108.99  3.000
 0SC  C8   C7   N1   111.16  3.000
 0SC  H26  C8   H25  107.12  3.000
 0SC  H26  C8   C4   110.75  3.000
 0SC  H25  C8   C4   110.15  3.000
 0SC  H26  C8   C7   109.03  3.000
 0SC  H25  C8   C7   108.50  3.000
 0SC  C4   C8   C7   111.18  3.000
 0SC  H27  C4   C2   105.97  3.000
 0SC  H27  C4   C8   107.39  3.000
 0SC  C2   C4   C8   113.54  3.000
 0SC  H27  C4   C5   106.63  3.000
 0SC  C8   C4   C5   108.75  3.000
 0SC  C2   C4   C5   114.09  3.000
 0SC  C1   C2   C3   109.54  3.000
 0SC  C1   C2   O2   105.61  3.000
 0SC  C3   C2   O2   109.20  3.000
 0SC  C1   C2   C4   112.80  3.000
 0SC  C3   C2   C4   110.45  3.000
 0SC  O2   C2   C4   109.09  3.000
 0SC  H28  O2   C2   107.93  3.000
 0SC  H31  C3   H30  108.22  3.000
 0SC  H31  C3   H29  107.59  3.000
 0SC  H30  C3   H29  107.39  3.000
 0SC  H31  C3   C2   111.29  3.000
 0SC  H30  C3   C2   110.15  3.000
 0SC  H29  C3   C2   112.04  3.000
 0SC  H34  C1   H33  107.40  3.000
 0SC  H34  C1   H32  107.87  3.000
 0SC  H33  C1   H32  107.76  3.000
 0SC  H34  C1   C2   111.13  3.000
 0SC  H33  C1   C2   110.44  3.000
 0SC  H32  C1   C2   112.05  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
 0SC  CONST_01  C21  C22  C23  C24     0.00   0.0  0
 0SC  CONST_04  C21  C18  C17  C24     0.00   0.0  0
 0SC  CONST_05  C19  C18  C17  C24   180.00   0.0  0
 0SC  CONST_06  C16  C17  C24  C23   180.00   0.0  0
 0SC  CONST_07  C18  C17  C24  C23     0.00   0.0  0
 0SC  CONST_08  C18  C21  C22  C23     0.00   0.0  0
 0SC  CONST_09  N5   C21  C22  C23   180.00   0.0  0
 0SC  CONST_10  C17  C24  C23  C22     0.00   0.0  0
 0SC  CONST_11  C17  C18  C21  C22     0.00   0.0  0
 0SC  CONST_12  C19  C18  C21  C22   180.00   0.0  0
 0SC  CONST_13  C20  N5   C21  C22   180.00   0.0  0
 0SC  CONST_14  C16  C17  C18  C21   180.00   0.0  0
 0SC  CONST_15  C20  C19  C18  C21     0.00   0.0  0
 0SC  CONST_16  C19  C20  N5   C21     0.00   0.0  0
 0SC  CONST_17  C17  C18  C21  N5    180.00   0.0  0
 0SC  CONST_18  C19  C18  C21  N5      0.00   0.0  0
 0SC  CONST_19  C18  C19  C20  N5      0.00   0.0  0
 0SC  CONST_20  C18  C21  N5   C20     0.00   0.0  0
 0SC  CONST_21  C17  C18  C19  C20   180.00   0.0  0
 0SC  CONST_22  C16  C17  C18  C19     0.00   0.0  0
 0SC  CONST_25  C13  N4   C16  C17   180.00   0.0  0
 0SC  CONST_26  C15  N3   C16  C17   180.00   0.0  0
 0SC  CONST_27  C12  C13  N4   C16   180.00   0.0  0
 0SC  CONST_28  C14  C13  N4   C16     0.00   0.0  0
 0SC  CONST_29  C14  C15  N3   C16     0.00   0.0  0
 0SC  CONST_30  C11  C12  C13  N4    180.00   0.0  0
 0SC  CONST_31  N2   C14  C13  N4    180.00   0.0  0
 0SC  CONST_32  C15  C14  C13  N4      0.00   0.0  0
 0SC  CONST_33  C15  N3   C16  N4      0.00   0.0  0
 0SC  CONST_34  C10  C11  C12  C13     0.00   0.0  0
 0SC  CONST_35  N3   C16  N4   C13     0.00   0.0  0
 0SC  CONST_36  C10  N2   C14  C13     0.00   0.0  0
 0SC  CONST_37  N3   C15  C14  C13     0.00   0.0  0
 0SC  CONST_38  N2   C14  C13  C12     0.00   0.0  0
 0SC  CONST_39  C15  C14  C13  C12   180.00   0.0  0
 0SC  CONST_40  N2   C10  C11  C12     0.00   0.0  0
 0SC  CONST_41  C14  C13  C12  C11     0.00   0.0  0
 0SC  CONST_42  C14  N2   C10  C11     0.00   0.0  0
 0SC  CONST_43  N2   C14  C15  N3    180.00   0.0  0
 0SC  CONST_44  C10  N2   C14  C15   180.00   0.0  0
 0SC  CONST_45  N6   C15  N3   C16   180.00   0.0  0
 0SC  CONST_46  N6   C15  C14  C13   180.00   0.0  0
 0SC  CONST_47  N2   C14  C15  N6      0.00   0.0  0
 0SC  CONST_48  C22  C23  C24  F     180.00   0.0  0
 0SC  CONST_49  C16  C17  C24  F       0.00   0.0  0
 0SC  CONST_50  C18  C17  C24  F     180.00   0.0  0
 0SC  CONST_51  C9   C10  C11  C12   180.00   0.0  0
 0SC  CONST_52  C9   C10  N2   C14   180.00   0.0  0
 0SC  CONST_53  H2   C22  C23  C24   180.00   0.0  0
 0SC  CONST_54  H3   N5   C21  C22     0.00   0.0  0
 0SC  CONST_55  H1   C23  C22  C21   180.00   0.0  0
 0SC  CONST_56  H5   C19  C18  C21   180.00   0.0  0
 0SC  CONST_57  H4   C20  N5   C21   180.00   0.0  0
 0SC  CONST_58  H6   C12  C13  N4      0.00   0.0  0
 0SC  CONST_59  H7   C11  C12  C13   180.00   0.0  0
 0SC  Var_01    C28  N6   C15  N3   -160.78  30.0  2
 0SC  Var_02    C27  C28  N6   C15  -140.42  30.0  1
 0SC  Var_03    C26  C25  N6   C15   139.48  30.0  1
 0SC  Var_04    O1   C27  C28  N6    -55.84  30.0  1
 0SC  Var_05    O1   C26  C25  N6     56.09  30.0  1
 0SC  Var_06    C25  C26  O1   C27   -57.71  30.0  1
 0SC  Var_07    C4   C8   C7   N1    -57.08  30.0  1
 0SC  Var_08    C4   C5   C6   N1     56.73  30.0  1
 0SC  Var_09    C8   C7   N1   C6     59.29  30.0  1
 0SC  Var_10    C7   N1   C6   C5    -59.10  30.0  1
 0SC  Var_11    N1   C9   C10  C11    33.05  30.0  2
 0SC  Var_12    H29  C3   C2   C4     68.96  30.0  3
 0SC  Var_13    H32  C1   C2   C4     63.10  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
 0SC  chir_01  C4  C2  C8  C5  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
 0SC  plan-1  F    0.020
 0SC  plan-1  C24  0.020
 0SC  plan-1  C23  0.020
 0SC  plan-1  C22  0.020
 0SC  plan-1  C21  0.020
 0SC  plan-1  N5   0.020
 0SC  plan-1  C20  0.020
 0SC  plan-1  C19  0.020
 0SC  plan-1  C18  0.020
 0SC  plan-1  C17  0.020
 0SC  plan-1  C16  0.020
 0SC  plan-1  H1   0.020
 0SC  plan-1  H2   0.020
 0SC  plan-1  H3   0.020
 0SC  plan-1  H4   0.020
 0SC  plan-1  H5   0.020
 0SC  plan-2  C17  0.020
 0SC  plan-2  C16  0.020
 0SC  plan-2  N4   0.020
 0SC  plan-2  C13  0.020
 0SC  plan-2  C12  0.020
 0SC  plan-2  C11  0.020
 0SC  plan-2  N3   0.020
 0SC  plan-2  C15  0.020
 0SC  plan-2  N6   0.020
 0SC  plan-2  C14  0.020
 0SC  plan-2  N2   0.020
 0SC  plan-2  C10  0.020
 0SC  plan-2  C9   0.020
 0SC  plan-2  H6   0.020
 0SC  plan-2  H7   0.020

