# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 07:07:43 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4C[C@H](CN4)Oc5ccccc5
#
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
 SC6  SC6  N-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide  ligand  83  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SC6
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
 SC6  C1    C  CR16  0  -0.313   -4.0693   2.4258  -0.4859
 SC6  C2    C  CR6   0   0.128   -2.9278   2.9808  -1.0550
 SC6  C3    C  CR16  0  -0.349   -1.6901   2.4407  -0.7147
 SC6  C4    C  CR6   0   0.006   -1.5891   1.4081   0.2112
 SC6  C5    C  CR16  0  -0.332   -2.7351   0.9094   0.8178
 SC6  C6    C  CR6   0  -0.013   -3.9789   1.3904   0.4388
 SC6  C7    C  C     0   0.517   -5.1968   0.8141   1.0888
 SC6  N1    N  NT    0  -0.469   -6.1722   0.3824   0.2783
 SC6  O1    O  O     0  -0.498   -5.2668   0.7551   2.3119
 SC6  C8    C  CH2   0  -0.277   -6.0430   0.1194  -1.1530
 SC6  C9    C  CH2   0  -0.461   -6.9463  -1.0880  -1.3523
 SC6  C10   C  CH2   0  -0.485   -8.0977  -0.8012  -0.3977
 SC6  C11   C  CH1   0  -0.080   -7.4288  -0.1467   0.8170
 SC6  C12   C  CH2   0  -0.153   -8.2858   0.9226   1.4723
 SC6  C30   C  CH3   0  -0.723   -3.0247   4.1399  -2.0023
 SC6  C14   C  C     0   0.526   -0.2858   0.7726   0.5751
 SC6  N2    N  NH1   0  -0.639    0.5797   0.6244  -0.4468
 SC6  O2    O  O     0  -0.474   -0.0653   0.3948   1.7150
 SC6  C15   C  CH1   0  -0.077    1.7450  -0.2303  -0.3829
 SC6  C16   C  CH1   0   0.041    2.9146   0.4630  -1.0903
 SC6  C17   C  CH2   0  -0.554    1.4062  -1.6194  -0.9600
 SC6  O3    O  OH1   0  -0.667    2.5989   0.7925  -2.4265
 SC6  C19   C  CR6   0   0.173    0.2109  -2.2130  -0.2732
 SC6  C21   C  CR16  0  -0.460    0.3659  -2.8947   0.9303
 SC6  C22   C  CR6   0   0.558   -0.7557  -3.3465   1.5932
 SC6  C23   C  CR16  0  -0.572   -2.0395  -3.1522   1.1183
 SC6  C24   C  CR6   0   0.562   -2.1566  -2.4811  -0.0825
 SC6  C25   C  CR16  0  -0.483   -1.0663  -2.0130  -0.7894
 SC6  F2    F  F     0  -0.312   -0.6019  -4.0026   2.7522
 SC6  F1    F  F     0  -0.311   -3.3862  -2.2699  -0.5750
 SC6  C26   C  CH1   0   0.004    6.5361   0.1863  -0.5932
 SC6  C18   C  CH2   0  -0.320    5.7770   0.0747   0.7316
 SC6  N3    N  NH1   0  -0.600    4.5536  -0.6323   0.3928
 SC6  C20   C  CH2   0  -0.481    5.4091   0.4723  -1.5767
 SC6  C27   C  CH1   0  -0.158    4.2207  -0.3241  -1.0050
 SC6  O4    O  O2    0  -0.487    7.4883   1.2302  -0.6504
 SC6  C31   C  CR6   0   0.389    8.6734   1.1018  -0.0172
 SC6  C32   C  CR16  0  -0.376    9.0845  -0.0322   0.6802
 SC6  C33   C  CR16  0  -0.242   10.3360  -0.0506   1.2875
 SC6  C34   C  CR16  0  -0.283   11.1842   1.0425   1.2132
 SC6  C35   C  CR16  0  -0.241   10.7682   2.1713   0.5144
 SC6  C36   C  CR16  0  -0.349    9.5271   2.2047  -0.0969
 SC6  O5    O  O2    0  -0.478   -8.4668   1.9874   0.5778
 SC6  H1    H  HCR6  0   0.258   -5.0416   2.8183  -0.7619
 SC6  H3    H  HCR6  0   0.259   -0.7968   2.8542  -1.1698
 SC6  H5    H  HCR6  0   0.259   -2.6571   0.1166   1.5502
 SC6  H81   H  HCH2  0   0.239   -6.3982   0.9690  -1.7423
 SC6  H82   H  HCH2  0   0.260   -5.0083  -0.0753  -1.4267
 SC6  H91   H  HCH2  0   0.251   -7.2644  -1.2002  -2.3881
 SC6  H92   H  HCH2  0   0.236   -6.4193  -1.9989  -1.0601
 SC6  H101  H  HCH2  0   0.241   -8.8012  -0.1078  -0.8625
 SC6  H102  H  HCH2  0   0.254   -8.6509  -1.6950  -0.1113
 SC6  H11   H  HCH1  0   0.260   -7.2105  -0.9023   1.5785
 SC6  H121  H  HCH2  0   0.211   -9.2475   0.4641   1.7481
 SC6  H122  H  HCH2  0   0.217   -7.8205   1.2686   2.4032
 SC6  H301  H  HCH3  0   0.255   -2.9199   5.0865  -1.4685
 SC6  H302  H  HCH3  0   0.248   -2.2406   4.1044  -2.7578
 SC6  H303  H  HCH3  0   0.248   -3.9872   4.1595  -2.5121
 SC6  HN2   H  HNH1  0   0.397    0.2692   0.8779  -1.3725
 SC6  H15   H  HCH1  0   0.270    2.0221  -0.3419   0.6645
 SC6  H16   H  HCH1  0   0.245    3.0630   1.4199  -0.5762
 SC6  H171  H  HCH2  0   0.255    1.2081  -1.5399  -2.0324
 SC6  H172  H  HCH2  0   0.271    2.2672  -2.2800  -0.8415
 SC6  HO3   H  HOH1  0   0.449    2.6869   0.0070  -2.9772
 SC6  H21   H  HCR6  0   0.270    1.3494  -3.0577   1.3529
 SC6  H23   H  HCR6  0   0.300   -2.9062  -3.5119   1.6568
 SC6  H25   H  HCR6  0   0.277   -1.2154  -1.4933  -1.7270
 SC6  H26   H  HCH1  0   0.236    7.0063  -0.7750  -0.8354
 SC6  H182  H  HCH2  0   0.229    5.5588   1.0814   1.1056
 SC6  HN3   H  HNH1  0   0.361    4.6919  -1.6263   0.5019
 SC6  H201  H  HCH2  0   0.245    5.1986   1.5458  -1.5744
 SC6  H202  H  HCH2  0   0.260    5.6549   0.1845  -2.5979
 SC6  H27   H  HCH1  0   0.255    4.1105  -1.2607  -1.5638
 SC6  H32   H  HCR6  0   0.275    8.4529  -0.9056   0.7646
 SC6  H33   H  HCR6  0   0.258   10.6408  -0.9378   1.8276
 SC6  H34   H  HCR6  0   0.252   12.1536   1.0199   1.6929
 SC6  H35   H  HCR6  0   0.257   11.4163   3.0355   0.4451
 SC6  H36   H  HCR6  0   0.260    9.2068   3.0847  -0.6411
 SC6  H371  H  HCH3  0   0.203  -10.3362   2.5769   1.2762
 SC6  H372  H  HCH3  0   0.202   -8.9591   3.4126   2.0131
 SC6  H373  H  HCH3  0   0.232   -9.4127   3.7628   0.3359
 SC6  H181  H  HCH2  0   0.250    6.3160  -0.4563   1.5155
 SC6  C37   C  CH3   0  -0.393   -9.3316   2.9714   1.0803

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
 SC6  C1   C6    aromatic  1.391  0.020  1.391
 SC6  C1   C2    aromatic  1.391  0.020  1.391
 SC6  C1   H1    single    0.930  0.020  1.080
 SC6  C2   C3    aromatic  1.393  0.020  1.393
 SC6  C2   C30   single    1.500  0.020  1.500
 SC6  C3   C4    aromatic  1.391  0.020  1.391
 SC6  C3   H3    single    0.930  0.020  1.080
 SC6  C4   C5    aromatic  1.389  0.020  1.389
 SC6  C4   C14   single    1.495  0.020  1.495
 SC6  C5   C6    aromatic  1.386  0.020  1.386
 SC6  C5   H5    single    0.930  0.020  1.080
 SC6  C6   C7    single    1.496  0.020  1.496
 SC6  C7   N1    single    1.340  0.020  1.340
 SC6  C7   O1    double    1.227  0.020  1.227
 SC6  N1   C8    single    1.461  0.020  1.461
 SC6  N1   C11   single    1.466  0.020  1.466
 SC6  C8   C9    single    1.521  0.020  1.521
 SC6  C8   H81   single    0.970  0.020  1.090
 SC6  C8   H82   single    0.970  0.020  1.090
 SC6  C9   C10   single    1.523  0.020  1.523
 SC6  C9   H91   single    0.970  0.020  1.090
 SC6  C9   H92   single    0.970  0.020  1.090
 SC6  C10  C11   single    1.533  0.020  1.533
 SC6  C10  H101  single    0.970  0.020  1.090
 SC6  C10  H102  single    0.970  0.020  1.090
 SC6  C11  C12   single    1.519  0.020  1.519
 SC6  C11  H11   single    0.970  0.020  1.090
 SC6  C12  O5    single    1.402  0.020  1.402
 SC6  C12  H121  single    0.970  0.020  1.090
 SC6  C12  H122  single    0.970  0.020  1.090
 SC6  C30  H301  single    0.970  0.020  1.090
 SC6  C30  H302  single    0.970  0.020  1.090
 SC6  C30  H303  single    0.970  0.020  1.090
 SC6  C14  O2    double    1.221  0.020  1.221
 SC6  C14  N2    single    1.347  0.020  1.347
 SC6  N2   C15   single    1.447  0.020  1.447
 SC6  N2   HN2   single    0.860  0.020  1.020
 SC6  C15  C17   single    1.542  0.020  1.542
 SC6  C15  C16   single    1.533  0.020  1.533
 SC6  C15  H15   single    0.970  0.020  1.090
 SC6  C16  O3    single    1.412  0.020  1.412
 SC6  C16  C27   single    1.527  0.020  1.527
 SC6  C16  H16   single    0.970  0.020  1.090
 SC6  C17  C19   single    1.501  0.020  1.501
 SC6  C17  H171  single    0.970  0.020  1.090
 SC6  C17  H172  single    0.970  0.020  1.090
 SC6  O3   HO3   single    0.850  0.020  0.980
 SC6  C19  C25   aromatic  1.392  0.020  1.392
 SC6  C19  C21   aromatic  1.392  0.020  1.392
 SC6  C21  C22   aromatic  1.379  0.020  1.379
 SC6  C21  H21   single    0.930  0.020  1.080
 SC6  C22  C23   aromatic  1.383  0.020  1.383
 SC6  C22  F2    single    1.341  0.020  1.341
 SC6  C23  C24   aromatic  1.381  0.020  1.381
 SC6  C23  H23   single    0.930  0.020  1.080
 SC6  C24  F1    single    1.341  0.020  1.341
 SC6  C24  C25   aromatic  1.381  0.020  1.381
 SC6  C25  H25   single    0.930  0.020  1.080
 SC6  C26  C20   single    1.523  0.020  1.523
 SC6  C26  O4    single    1.414  0.020  1.414
 SC6  C26  C18   single    1.531  0.020  1.531
 SC6  C26  H26   single    0.970  0.020  1.090
 SC6  C18  N3    single    1.453  0.020  1.453
 SC6  C18  H181  single    0.970  0.020  1.090
 SC6  C18  H182  single    0.970  0.020  1.090
 SC6  N3   C27   single    1.470  0.020  1.470
 SC6  N3   HN3   single    0.890  0.020  1.040
 SC6  C20  C27   single    1.541  0.020  1.541
 SC6  C20  H201  single    0.970  0.020  1.090
 SC6  C20  H202  single    0.970  0.020  1.090
 SC6  C27  H27   single    0.970  0.020  1.090
 SC6  O4   C31   single    1.350  0.020  1.350
 SC6  C31  C36   aromatic  1.397  0.020  1.397
 SC6  C31  C32   aromatic  1.393  0.020  1.393
 SC6  C32  C33   aromatic  1.391  0.020  1.391
 SC6  C32  H32   single    0.930  0.020  1.080
 SC6  C33  C34   aromatic  1.386  0.020  1.386
 SC6  C33  H33   single    0.930  0.020  1.080
 SC6  C34  C35   aromatic  1.391  0.020  1.391
 SC6  C34  H34   single    0.930  0.020  1.080
 SC6  C35  C36   aromatic  1.384  0.020  1.384
 SC6  C35  H35   single    0.930  0.020  1.080
 SC6  C36  H36   single    0.930  0.020  1.080
 SC6  C37  O5    single    1.403  0.020  1.403
 SC6  C37  H371  single    0.970  0.020  1.090
 SC6  C37  H372  single    0.970  0.020  1.090
 SC6  C37  H373  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
 SC6  H1    C1   C6    119.79  3.000
 SC6  H1    C1   C2    119.16  3.000
 SC6  C6    C1   C2    121.04  3.000
 SC6  C30   C2   C3    120.76  3.000
 SC6  C30   C2   C1    120.91  3.000
 SC6  C3    C2   C1    118.33  3.000
 SC6  H3    C3   C4    120.18  3.000
 SC6  H3    C3   C2    118.79  3.000
 SC6  C4    C3   C2    121.02  3.000
 SC6  C14   C4   C5    117.41  3.000
 SC6  C14   C4   C3    122.76  3.000
 SC6  C5    C4   C3    119.82  3.000
 SC6  H5    C5   C6    120.25  3.000
 SC6  H5    C5   C4    119.94  3.000
 SC6  C6    C5   C4    119.75  3.000
 SC6  C7    C6   C5    118.56  3.000
 SC6  C7    C6   C1    121.51  3.000
 SC6  C5    C6   C1    119.88  3.000
 SC6  O1    C7   N1    123.11  3.000
 SC6  O1    C7   C6    119.89  3.000
 SC6  N1    C7   C6    117.00  3.000
 SC6  C11   N1   C8    111.77  3.000
 SC6  C11   N1   C7    121.20  3.000
 SC6  C8    N1   C7    125.90  3.000
 SC6  H82   C8   H81   108.21  3.000
 SC6  H82   C8   C9    112.95  3.000
 SC6  H81   C8   C9    110.69  3.000
 SC6  H82   C8   N1    111.27  3.000
 SC6  H81   C8   N1    111.06  3.000
 SC6  C9    C8   N1    102.64  3.000
 SC6  H92   C9   H91   108.03  3.000
 SC6  H92   C9   C10   110.75  3.000
 SC6  H91   C9   C10   113.25  3.000
 SC6  H92   C9   C8    109.90  3.000
 SC6  H91   C9   C8    112.31  3.000
 SC6  C10   C9   C8    102.55  3.000
 SC6  H102  C10  H101  107.81  3.000
 SC6  H102  C10  C11   111.31  3.000
 SC6  H101  C10  C11   110.32  3.000
 SC6  H102  C10  C9    113.21  3.000
 SC6  H101  C10  C9    109.87  3.000
 SC6  C11   C10  C9    104.31  3.000
 SC6  H11   C11  C12   107.36  3.000
 SC6  H11   C11  C10   110.09  3.000
 SC6  C12   C11  C10   113.33  3.000
 SC6  H11   C11  N1    109.50  3.000
 SC6  C12   C11  N1    112.83  3.000
 SC6  C10   C11  N1    103.70  3.000
 SC6  H122  C12  H121  106.82  3.000
 SC6  H122  C12  O5    110.90  3.000
 SC6  H121  C12  O5    111.31  3.000
 SC6  H122  C12  C11   110.42  3.000
 SC6  H121  C12  C11   107.93  3.000
 SC6  O5    C12  C11   109.40  3.000
 SC6  H303  C30  H302  108.18  3.000
 SC6  H303  C30  H301  107.34  3.000
 SC6  H302  C30  H301  107.35  3.000
 SC6  H303  C30  C2    111.50  3.000
 SC6  H302  C30  C2    111.49  3.000
 SC6  H301  C30  C2    110.79  3.000
 SC6  O2    C14  N2    123.92  3.000
 SC6  N2    C14  C4    114.97  3.000
 SC6  O2    C14  C4    121.08  3.000
 SC6  HN2   N2   C15   115.91  3.000
 SC6  HN2   N2   C14   118.07  3.000
 SC6  C15   N2   C14   123.30  3.000
 SC6  H15   C15  C17   108.88  3.000
 SC6  H15   C15  C16   107.22  3.000
 SC6  C17   C15  C16   113.73  3.000
 SC6  H15   C15  N2    107.94  3.000
 SC6  C16   C15  N2    109.09  3.000
 SC6  C17   C15  N2    109.80  3.000
 SC6  H16   C16  C27   107.93  3.000
 SC6  H16   C16  O3    105.69  3.000
 SC6  C27   C16  O3    111.37  3.000
 SC6  H16   C16  C15   106.36  3.000
 SC6  C27   C16  C15   113.19  3.000
 SC6  O3    C16  C15   111.82  3.000
 SC6  H172  C17  H171  107.06  3.000
 SC6  H172  C17  C19   109.82  3.000
 SC6  H171  C17  C19   109.46  3.000
 SC6  H172  C17  C15   109.35  3.000
 SC6  H171  C17  C15   109.96  3.000
 SC6  C19   C17  C15   111.10  3.000
 SC6  HO3   O3   C16   109.29  3.000
 SC6  C25   C19  C21   119.55  3.000
 SC6  C21   C19  C17   120.04  3.000
 SC6  C25   C19  C17   120.28  3.000
 SC6  H21   C21  C22   120.13  3.000
 SC6  H21   C21  C19   120.82  3.000
 SC6  C22   C21  C19   119.05  3.000
 SC6  F2    C22  C23   118.18  3.000
 SC6  F2    C22  C21   118.86  3.000
 SC6  C23   C22  C21   122.96  3.000
 SC6  H23   C23  C24   121.78  3.000
 SC6  H23   C23  C22   121.75  3.000
 SC6  C24   C23  C22   116.47  3.000
 SC6  F1    C24  C25   118.84  3.000
 SC6  C25   C24  C23   122.89  3.000
 SC6  F1    C24  C23   118.27  3.000
 SC6  H25   C25  C24   119.83  3.000
 SC6  H25   C25  C19   121.11  3.000
 SC6  C24   C25  C19   119.06  3.000
 SC6  H26   C26  O4    110.44  3.000
 SC6  H26   C26  C20   109.83  3.000
 SC6  O4    C26  C20   109.49  3.000
 SC6  H26   C26  C18   109.85  3.000
 SC6  O4    C26  C18   115.01  3.000
 SC6  C20   C26  C18   101.86  3.000
 SC6  H182  C18  H181  107.50  3.000
 SC6  H182  C18  N3    111.03  3.000
 SC6  H181  C18  N3    110.31  3.000
 SC6  H182  C18  C26   109.09  3.000
 SC6  H181  C18  C26   114.38  3.000
 SC6  N3    C18  C26   104.55  3.000
 SC6  HN3   N3   C27   109.90  3.000
 SC6  HN3   N3   C18   109.79  3.000
 SC6  C27   N3   C18   108.09  3.000
 SC6  H202  C20  H201  107.74  3.000
 SC6  H202  C20  C27   112.67  3.000
 SC6  H201  C20  C27   110.98  3.000
 SC6  H202  C20  C26   112.89  3.000
 SC6  H201  C20  C26   108.99  3.000
 SC6  C27   C20  C26   103.54  3.000
 SC6  H27   C27  C20   109.27  3.000
 SC6  H27   C27  N3    109.17  3.000
 SC6  C20   C27  N3    106.66  3.000
 SC6  H27   C27  C16   109.02  3.000
 SC6  C20   C27  C16   111.87  3.000
 SC6  N3    C27  C16   110.79  3.000
 SC6  C31   O4   C26   120.14  3.000
 SC6  C36   C31  C32   119.39  3.000
 SC6  C32   C31  O4    124.84  3.000
 SC6  C36   C31  O4    115.77  3.000
 SC6  H32   C32  C33   118.74  3.000
 SC6  H32   C32  C31   121.61  3.000
 SC6  C33   C32  C31   119.65  3.000
 SC6  H33   C33  C34   120.06  3.000
 SC6  H33   C33  C32   118.81  3.000
 SC6  C34   C33  C32   121.12  3.000
 SC6  H34   C34  C35   120.51  3.000
 SC6  H34   C34  C33   120.55  3.000
 SC6  C35   C34  C33   118.94  3.000
 SC6  H35   C35  C36   119.30  3.000
 SC6  H35   C35  C34   120.06  3.000
 SC6  C36   C35  C34   120.64  3.000
 SC6  H36   C36  C35   120.45  3.000
 SC6  H36   C36  C31   119.30  3.000
 SC6  C35   C36  C31   120.25  3.000
 SC6  C37   O5   C12   112.56  3.000
 SC6  H373  C37  H372  108.31  3.000
 SC6  H373  C37  H371  108.36  3.000
 SC6  H372  C37  H371  107.69  3.000
 SC6  H373  C37  O5    108.10  3.000
 SC6  H372  C37  O5    112.17  3.000
 SC6  H371  C37  O5    112.10  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
 SC6  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 SC6  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 SC6  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SC6  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SC6  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SC6  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SC6  CONST_07  C23   C24  C25  C19     0.00   0.0  0
 SC6  CONST_08  C23   C22  C21  C19     0.00   0.0  0
 SC6  CONST_09  C24   C25  C19  C21     0.00   0.0  0
 SC6  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 SC6  CONST_11  C25   C19  C21  C22     0.00   0.0  0
 SC6  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 SC6  CONST_13  C34   C35  C36  C31     0.00   0.0  0
 SC6  CONST_14  C34   C33  C32  C31     0.00   0.0  0
 SC6  CONST_15  C35   C36  C31  C32     0.00   0.0  0
 SC6  CONST_16  C35   C34  C33  C32     0.00   0.0  0
 SC6  CONST_17  C36   C31  C32  C33     0.00   0.0  0
 SC6  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 SC6  CONST_19  C7    C6   C1   C2    180.00   0.0  0
 SC6  CONST_20  C14   C4   C3   C2    180.00   0.0  0
 SC6  CONST_21  C30   C2   C3   C4    180.00   0.0  0
 SC6  CONST_22  C7    C6   C5   C4    180.00   0.0  0
 SC6  CONST_23  C30   C2   C1   C6    180.00   0.0  0
 SC6  CONST_24  C14   C4   C5   C6    180.00   0.0  0
 SC6  CONST_25  C24   C25  C19  C17   180.00   0.0  0
 SC6  CONST_26  C22   C21  C19  C17   180.00   0.0  0
 SC6  CONST_27  F1    C24  C25  C19   180.00   0.0  0
 SC6  CONST_28  F2    C22  C21  C19   180.00   0.0  0
 SC6  CONST_29  F1    C24  C23  C22   180.00   0.0  0
 SC6  CONST_30  F2    C22  C23  C24   180.00   0.0  0
 SC6  CONST_31  C35   C36  C31  O4    180.00   0.0  0
 SC6  CONST_32  C33   C32  C31  O4    180.00   0.0  0
 SC6  CONST_34  C11   N1   C7   C6    180.00   0.0  0
 SC6  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 SC6  CONST_36  H3    C3   C2   C1    180.00   0.0  0
 SC6  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 SC6  CONST_38  H25   C25  C19  C21   180.00   0.0  0
 SC6  CONST_39  H23   C23  C22  C21   180.00   0.0  0
 SC6  CONST_40  H21   C21  C22  C23   180.00   0.0  0
 SC6  CONST_41  H35   C35  C36  C31   180.00   0.0  0
 SC6  CONST_42  H33   C33  C32  C31   180.00   0.0  0
 SC6  CONST_43  H36   C36  C31  C32   180.00   0.0  0
 SC6  CONST_44  H34   C34  C33  C32   180.00   0.0  0
 SC6  CONST_45  H32   C32  C33  C34   180.00   0.0  0
 SC6  CONST_47  C11   N1   C7   O1      0.00   0.0  0
 SC6  CONST_48  C15   N2   C14  C4    180.00   0.0  0
 SC6  CONST_49  HN2   N2   C14  C4      0.00   0.0  0
 SC6  CONST_50  C15   N2   C14  O2      0.00   0.0  0
 SC6  Var_01    C10   C9   C8   N1     36.83  30.0  1
 SC6  Var_02    C11   C10  C9   C8    -37.00  30.0  1
 SC6  Var_03    C11   N1   C8   C9    -23.90  30.0  1
 SC6  Var_04    C27   N3   C18  C26   -29.09  30.0  1
 SC6  Var_05    N1    C7   C6   C1     53.96  30.0  2
 SC6  Var_06    C36   C31  O4   C26  -177.98  30.0  2
 SC6  Var_07    O2    C14  C4   C3    144.34  30.0  2
 SC6  Var_08    C25   C19  C17  C15    92.09  30.0  2
 SC6  Var_09    H301  C30  C2   C1     93.03  30.0  2
 SC6  Var_10    H371  C37  O5   C12   -61.14  30.0  3
 SC6  Var_11    H121  C12  O5   C37    56.45  30.0  1

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
 SC6  chir_01  C11  N1  C10  C12  positiv
 SC6  chir_02  C15  N2  C17  C16  negativ
 SC6  chir_03  C16  O3  C15  C27  negativ
 SC6  chir_04  C26  O4  C20  C18  positiv
 SC6  chir_05  C27  N3  C16  C20  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
 SC6  plan-1  C1   0.020
 SC6  plan-1  C2   0.020
 SC6  plan-1  C3   0.020
 SC6  plan-1  C4   0.020
 SC6  plan-1  C5   0.020
 SC6  plan-1  C6   0.020
 SC6  plan-1  C7   0.020
 SC6  plan-1  C30  0.020
 SC6  plan-1  C14  0.020
 SC6  plan-1  H1   0.020
 SC6  plan-1  H3   0.020
 SC6  plan-1  H5   0.020
 SC6  plan-2  C17  0.020
 SC6  plan-2  C19  0.020
 SC6  plan-2  C21  0.020
 SC6  plan-2  C22  0.020
 SC6  plan-2  C23  0.020
 SC6  plan-2  C24  0.020
 SC6  plan-2  C25  0.020
 SC6  plan-2  F2   0.020
 SC6  plan-2  F1   0.020
 SC6  plan-2  H21  0.020
 SC6  plan-2  H23  0.020
 SC6  plan-2  H25  0.020
 SC6  plan-3  O4   0.020
 SC6  plan-3  C31  0.020
 SC6  plan-3  C32  0.020
 SC6  plan-3  C33  0.020
 SC6  plan-3  C34  0.020
 SC6  plan-3  C35  0.020
 SC6  plan-3  C36  0.020
 SC6  plan-3  H32  0.020
 SC6  plan-3  H33  0.020
 SC6  plan-3  H34  0.020
 SC6  plan-3  H35  0.020
 SC6  plan-3  H36  0.020
 SC6  plan-4  C6   0.020
 SC6  plan-4  C7   0.020
 SC6  plan-4  N1   0.020
 SC6  plan-4  O1   0.020
 SC6  plan-4  C8   0.020
 SC6  plan-4  C11  0.020
 SC6  plan-5  C4   0.020
 SC6  plan-5  C14  0.020
 SC6  plan-5  N2   0.020
 SC6  plan-5  O2   0.020
 SC6  plan-5  C15  0.020
 SC6  plan-5  HN2  0.020

