# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 03:44:36 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26
#
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
 XNC  XNC  '(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide'  ligand  76  44  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XNC
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
 XNC  O35   O  O     0  -0.458    2.6793   0.2460   2.7932
 XNC  C16   C  C     0   0.524    2.4876   0.8047   1.7278
 XNC  C17   C  CR6   0   0.087    3.4124   1.8940   1.2699
 XNC  C43   C  CR16  0  -0.316    3.7898   2.8930   2.1547
 XNC  C42   C  CR16  0  -0.146    4.6683   3.8594   1.6904
 XNC  C41   C  CR16  0  -0.335    5.1457   3.7678   0.3934
 XNC  C40   C  CR6   0   0.232    4.7354   2.7047  -0.4097
 XNC  C44   C  CH3   0  -0.712    5.2360   2.5345  -1.8107
 XNC  N39   N  N     0  -0.395    3.8756   1.7940   0.0332
 XNC  N7    N  NT    0  -0.536    1.4796   0.4702   0.8845
 XNC  C4    C  CR6   0   0.264    1.1105   1.2527  -0.2276
 XNC  C3    C  CR16  0  -0.286    0.6277   2.5421  -0.0495
 XNC  C2    C  CR16  0  -0.262    0.2823   3.3033  -1.1502
 XNC  C8    C  CH1   0  -0.207    0.6972  -0.7461   1.1233
 XNC  C9    C  CR6   0  -0.291    1.2412  -1.8593   0.2673
 XNC  S12   S  S     0   1.201    1.2865  -3.3721   1.1352
 XNC  O32   O  OS    0  -0.684   -0.0753  -3.7024   1.5702
 XNC  O33   O  OS    0  -0.679    2.2815  -3.2887   2.2103
 XNC  C13   C  C     0  -0.574    1.8165  -4.5821  -0.0621
 XNC  C14   C  CR6   0  -0.153    2.8567  -4.0459  -1.0430
 XNC  C37   C  CH3   0  -0.636    4.1554  -3.6092  -0.3644
 XNC  C38   C  CH3   0  -0.638    3.1686  -5.1728  -2.0290
 XNC  C15   C  C     0  -0.532    2.2276  -2.8894  -1.8157
 XNC  C10   C  CR6   0   0.455    1.7020  -1.7318  -1.0011
 XNC  N11   N  NH1   0  -0.777    1.6943  -0.5881  -1.7370
 XNC  C5    C  CR6   0   0.316    1.1935   0.6882  -1.4920
 XNC  C6    C  CR6   0   0.290    0.8146   1.4616  -2.5999
 XNC  O36   O  OH1   0  -0.635    0.9248   0.8741  -3.8095
 XNC  C1    C  CR16  0  -0.376    0.3774   2.7649  -2.4263
 XNC  C18   C  CR6   0  -0.091   -0.7731  -0.4677   0.9124
 XNC  C23   C  CR6   0   0.574   -1.4364   0.4441   1.7249
 XNC  F34   F  F     0  -0.311   -0.7493   1.0326   2.7181
 XNC  C22   C  CR16  0  -0.505   -2.7566   0.7882   1.5637
 XNC  C21   C  CR6   0   0.398   -3.4879   0.1878   0.5363
 XNC  C20   C  CR16  0  -0.386   -2.8697  -0.7503  -0.2849
 XNC  C19   C  CR16  0  -0.241   -1.5304  -1.0598  -0.0845
 XNC  O24   O  O2    0  -0.465   -4.7689   0.5782   0.4248
 XNC  C25   C  CH2   0  -0.273   -5.5589   0.0298  -0.6256
 XNC  C26   C  CR6   0   0.102   -6.9019   0.6906  -0.5616
 XNC  C31   C  CR16  0  -0.292   -7.1388   1.8695  -1.2626
 XNC  C30   C  CR16  0  -0.242   -8.3717   2.5018  -1.1820
 XNC  C29   C  CR16  0  -0.261   -9.3800   1.9598  -0.3951
 XNC  C28   C  CR16  0  -0.243   -9.1509   0.7849   0.3095
 XNC  C27   C  CR16  0  -0.291   -7.9165   0.1550   0.2259
 XNC  H43   H  HCR6  0   0.272    3.3993   2.9245   3.1624
 XNC  H42   H  HCR6  0   0.274    4.9791   4.6728   2.3327
 XNC  H41   H  HCR6  0   0.268    5.8309   4.5093   0.0044
 XNC  H44   H  HCH3  0   0.252    5.8056   1.6086  -1.9044
 XNC  H44A  H  HCH3  0   0.251    4.4013   2.4720  -2.5094
 XNC  H44B  H  HCH3  0   0.242    5.8791   3.3589  -2.1132
 XNC  H3    H  HCR6  0   0.260    0.5368   2.9427   0.9512
 XNC  H2    H  HCR6  0   0.261   -0.0745   4.3159  -1.0201
 XNC  H8    H  HCH1  0   0.300    0.8543  -1.0028   2.1741
 XNC  H13   H  H     0   0.317    2.1905  -5.4245   0.5250
 XNC  H13A  H  H     0   0.305    0.9208  -4.9034  -0.5973
 XNC  H37   H  HCH3  0   0.238    4.5843  -4.4299   0.2123
 XNC  H37A  H  HCH3  0   0.236    4.8837  -3.3255  -1.1255
 XNC  H37B  H  HCH3  0   0.242    4.0285  -2.7614   0.3064
 XNC  H38   H  HCH3  0   0.237    2.2648  -5.5370  -2.5207
 XNC  H38A  H  HCH3  0   0.242    3.8555  -4.8264  -2.8029
 XNC  H38B  H  HCH3  0   0.244    3.6382  -6.0137  -1.5171
 XNC  H15   H  H     0   0.277    2.9644  -2.5056  -2.5259
 XNC  H15A  H  H     0   0.293    1.3931  -3.2698  -2.4158
 XNC  HN11  H  HNH1  0   0.413    2.0188  -0.7157  -2.6834
 XNC  HO36  H  HOH1  0   0.483    0.7430   1.5076  -4.5129
 XNC  H1    H  HCR6  0   0.274    0.0953   3.3538  -3.2913
 XNC  H22   H  HCR6  0   0.283   -3.2207   1.5133   2.2204
 XNC  H20   H  HCR6  0   0.284   -3.4056  -1.2491  -1.0796
 XNC  H19   H  HCR6  0   0.260   -1.0684  -1.7937  -0.7315
 XNC  H25   H  HCH2  0   0.245   -5.0862   0.2193  -1.5946
 XNC  H25A  H  HCH2  0   0.245   -5.6539  -1.0537  -0.5013
 XNC  H31   H  HCR6  0   0.255   -6.3564   2.2931  -1.8810
 XNC  H30   H  HCR6  0   0.259   -8.5460   3.4160  -1.7344
 XNC  H29   H  HCR6  0   0.259  -10.3435   2.4493  -0.3357
 XNC  H28   H  HCR6  0   0.259   -9.9335   0.3576   0.9227
 XNC  H27   H  HCR6  0   0.255   -7.7427  -0.7643   0.7726

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
 XNC  O35  C16   double    1.218  0.020  1.218
 XNC  C16  C17   single    1.501  0.020  1.501
 XNC  C16  N7    single    1.356  0.020  1.356
 XNC  C17  C43   aromatic  1.387  0.020  1.387
 XNC  C17  N39   aromatic  1.324  0.020  1.324
 XNC  C43  C42   aromatic  1.386  0.020  1.386
 XNC  C42  C41   aromatic  1.385  0.020  1.385
 XNC  C41  C40   aromatic  1.394  0.020  1.394
 XNC  C40  C44   single    1.497  0.020  1.497
 XNC  C40  N39   aromatic  1.328  0.020  1.328
 XNC  N7   C4    single    1.409  0.020  1.409
 XNC  N7   C8    single    1.466  0.020  1.466
 XNC  C4   C3    aromatic  1.388  0.020  1.388
 XNC  C4   C5    aromatic  1.387  0.020  1.387
 XNC  C3   C2    aromatic  1.382  0.020  1.382
 XNC  C2   C1    aromatic  1.388  0.020  1.388
 XNC  C8   C9    single    1.506  0.020  1.506
 XNC  C8   C18   single    1.511  0.020  1.511
 XNC  C9   S12   single    1.745  0.020  1.745
 XNC  C9   C10   double    1.355  0.020  1.355
 XNC  S12  O32   double    1.467  0.020  1.467
 XNC  S12  O33   double    1.467  0.020  1.467
 XNC  S12  C13   single    1.783  0.020  1.783
 XNC  C13  C14   single    1.527  0.020  1.527
 XNC  C14  C37   single    1.529  0.020  1.529
 XNC  C14  C38   single    1.529  0.020  1.529
 XNC  C14  C15   single    1.527  0.020  1.527
 XNC  C15  C10   single    1.510  0.020  1.510
 XNC  C10  N11   single    1.360  0.020  1.360
 XNC  N11  C5    single    1.393  0.020  1.393
 XNC  C5   C6    aromatic  1.403  0.020  1.403
 XNC  C6   O36   single    1.349  0.020  1.349
 XNC  C6   C1    aromatic  1.386  0.020  1.386
 XNC  C18  C23   aromatic  1.390  0.020  1.390
 XNC  C18  C19   aromatic  1.385  0.020  1.385
 XNC  C23  F34   single    1.344  0.020  1.344
 XNC  C23  C22   aromatic  1.374  0.020  1.374
 XNC  C22  C21   aromatic  1.397  0.020  1.397
 XNC  C21  C20   aromatic  1.392  0.020  1.392
 XNC  C21  O24   single    1.344  0.020  1.344
 XNC  C20  C19   aromatic  1.389  0.020  1.389
 XNC  O24  C25   single    1.424  0.020  1.424
 XNC  C25  C26   single    1.498  0.020  1.498
 XNC  C26  C31   aromatic  1.392  0.020  1.392
 XNC  C26  C27   aromatic  1.392  0.020  1.392
 XNC  C31  C30   aromatic  1.388  0.020  1.388
 XNC  C30  C29   aromatic  1.389  0.020  1.389
 XNC  C29  C28   aromatic  1.389  0.020  1.389
 XNC  C28  C27   aromatic  1.388  0.020  1.388
 XNC  C43  H43   single    0.930  0.020  1.080
 XNC  C42  H42   single    0.930  0.020  1.080
 XNC  C41  H41   single    0.930  0.020  1.080
 XNC  C44  H44   single    0.970  0.020  1.090
 XNC  C44  H44A  single    0.970  0.020  1.090
 XNC  C44  H44B  single    0.970  0.020  1.090
 XNC  C3   H3    single    0.930  0.020  1.080
 XNC  C2   H2    single    0.930  0.020  1.080
 XNC  C8   H8    single    0.970  0.020  1.090
 XNC  C13  H13   single    0.970  0.020  1.090
 XNC  C13  H13A  single    0.970  0.020  1.090
 XNC  C37  H37   single    0.970  0.020  1.090
 XNC  C37  H37A  single    0.970  0.020  1.090
 XNC  C37  H37B  single    0.970  0.020  1.090
 XNC  C38  H38   single    0.970  0.020  1.090
 XNC  C38  H38A  single    0.970  0.020  1.090
 XNC  C38  H38B  single    0.970  0.020  1.090
 XNC  C15  H15   single    0.970  0.020  1.090
 XNC  C15  H15A  single    0.970  0.020  1.090
 XNC  N11  HN11  single    0.860  0.020  1.020
 XNC  O36  HO36  single    0.850  0.020  0.980
 XNC  C1   H1    single    0.930  0.020  1.080
 XNC  C22  H22   single    0.930  0.020  1.080
 XNC  C20  H20   single    0.930  0.020  1.080
 XNC  C19  H19   single    0.930  0.020  1.080
 XNC  C25  H25   single    0.970  0.020  1.090
 XNC  C25  H25A  single    0.970  0.020  1.090
 XNC  C31  H31   single    0.930  0.020  1.080
 XNC  C30  H30   single    0.930  0.020  1.080
 XNC  C29  H29   single    0.930  0.020  1.080
 XNC  C28  H28   single    0.930  0.020  1.080
 XNC  C27  H27   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
 XNC  N7    C16  C17   116.57  3.000
 XNC  N7    C16  O35   123.21  3.000
 XNC  C17   C16  O35   120.19  3.000
 XNC  N39   C17  C43   123.71  3.000
 XNC  N39   C17  C16   116.47  3.000
 XNC  C43   C17  C16   119.73  3.000
 XNC  H43   C43  C42   121.39  3.000
 XNC  H43   C43  C17   121.15  3.000
 XNC  C42   C43  C17   117.45  3.000
 XNC  H42   C42  C41   120.43  3.000
 XNC  H42   C42  C43   120.49  3.000
 XNC  C41   C42  C43   119.08  3.000
 XNC  H41   C41  C40   120.12  3.000
 XNC  H41   C41  C42   120.64  3.000
 XNC  C40   C41  C42   119.23  3.000
 XNC  N39   C40  C44   116.77  3.000
 XNC  N39   C40  C41   121.41  3.000
 XNC  C44   C40  C41   121.81  3.000
 XNC  H44B  C44  H44A  108.52  3.000
 XNC  H44B  C44  H44   108.09  3.000
 XNC  H44A  C44  H44   107.21  3.000
 XNC  H44B  C44  C40   111.81  3.000
 XNC  H44A  C44  C40   110.49  3.000
 XNC  H44   C44  C40   110.57  3.000
 XNC  C40   N39  C17   119.07  3.000
 XNC  C8    N7   C4    116.71  3.000
 XNC  C8    N7   C16   120.01  3.000
 XNC  C4    N7   C16   123.27  3.000
 XNC  C5    C4   C3    121.04  3.000
 XNC  C5    C4   N7    118.54  3.000
 XNC  C3    C4   N7    120.38  3.000
 XNC  H3    C3   C2    120.78  3.000
 XNC  H3    C3   C4    119.46  3.000
 XNC  C2    C3   C4    119.76  3.000
 XNC  H2    C2   C1    119.76  3.000
 XNC  H2    C2   C3    120.15  3.000
 XNC  C1    C2   C3    120.08  3.000
 XNC  H8    C8   C18   108.50  3.000
 XNC  H8    C8   C9    108.71  3.000
 XNC  C18   C8   C9    114.10  3.000
 XNC  H8    C8   N7    105.95  3.000
 XNC  C18   C8   N7    110.11  3.000
 XNC  C9    C8   N7    109.15  3.000
 XNC  C10   C9   S12   122.57  3.000
 XNC  C10   C9   C8    125.81  3.000
 XNC  S12   C9   C8    111.57  3.000
 XNC  C13   S12  O33   109.21  3.000
 XNC  C13   S12  O32   108.80  3.000
 XNC  O33   S12  O32   115.15  3.000
 XNC  C13   S12  C9    105.19  3.000
 XNC  O33   S12  C9    109.44  3.000
 XNC  O32   S12  C9    108.58  3.000
 XNC  H13A  C13  H13   108.50  3.000
 XNC  H13A  C13  C14   110.32  3.000
 XNC  H13   C13  C14   112.50  3.000
 XNC  H13A  C13  S12   106.56  3.000
 XNC  H13   C13  S12   105.32  3.000
 XNC  C14   C13  S12   113.30  3.000
 XNC  C15   C14  C38   108.42  3.000
 XNC  C15   C14  C37   110.99  3.000
 XNC  C38   C14  C37   108.86  3.000
 XNC  C15   C14  C13   108.09  3.000
 XNC  C38   C14  C13   107.12  3.000
 XNC  C37   C14  C13   113.19  3.000
 XNC  H37B  C37  H37A  107.77  3.000
 XNC  H37B  C37  H37   107.81  3.000
 XNC  H37A  C37  H37   107.57  3.000
 XNC  H37B  C37  C14   113.39  3.000
 XNC  H37A  C37  C14   109.37  3.000
 XNC  H37   C37  C14   110.71  3.000
 XNC  H38B  C38  H38A  107.86  3.000
 XNC  H38B  C38  H38   108.10  3.000
 XNC  H38A  C38  H38   107.92  3.000
 XNC  H38B  C38  C14   110.69  3.000
 XNC  H38A  C38  C14   110.59  3.000
 XNC  H38   C38  C14   111.55  3.000
 XNC  H15A  C15  H15   106.23  3.000
 XNC  H15A  C15  C10   107.25  3.000
 XNC  H15   C15  C10   108.42  3.000
 XNC  H15A  C15  C14   109.14  3.000
 XNC  H15   C15  C14   108.49  3.000
 XNC  C10   C15  C14   116.82  3.000
 XNC  N11   C10  C15   110.78  3.000
 XNC  N11   C10  C9    125.70  3.000
 XNC  C15   C10  C9    123.44  3.000
 XNC  HN11  N11  C5    113.37  3.000
 XNC  HN11  N11  C10   113.55  3.000
 XNC  C5    N11  C10   132.65  3.000
 XNC  C6    C5   N11   117.60  3.000
 XNC  C6    C5   C4    118.63  3.000
 XNC  N11   C5   C4    123.69  3.000
 XNC  C1    C6   O36   123.21  3.000
 XNC  C1    C6   C5    120.31  3.000
 XNC  O36   C6   C5    116.47  3.000
 XNC  HO36  O36  C6    110.65  3.000
 XNC  H1    C1   C6    119.55  3.000
 XNC  H1    C1   C2    120.33  3.000
 XNC  C6    C1   C2    120.11  3.000
 XNC  C19   C18  C23   116.12  3.000
 XNC  C19   C18  C8    123.63  3.000
 XNC  C23   C18  C8    120.24  3.000
 XNC  C22   C23  F34   117.94  3.000
 XNC  C22   C23  C18   123.67  3.000
 XNC  F34   C23  C18   118.39  3.000
 XNC  H22   C22  C21   120.63  3.000
 XNC  H22   C22  C23   120.57  3.000
 XNC  C21   C22  C23   118.80  3.000
 XNC  O24   C21  C20   124.78  3.000
 XNC  O24   C21  C22   115.80  3.000
 XNC  C20   C21  C22   119.42  3.000
 XNC  H20   C20  C19   118.78  3.000
 XNC  H20   C20  C21   121.65  3.000
 XNC  C19   C20  C21   119.57  3.000
 XNC  H19   C19  C20   118.46  3.000
 XNC  H19   C19  C18   119.14  3.000
 XNC  C20   C19  C18   122.40  3.000
 XNC  C25   O24  C21   118.56  3.000
 XNC  H25A  C25  H25   108.02  3.000
 XNC  H25A  C25  C26   110.73  3.000
 XNC  H25   C25  C26   110.40  3.000
 XNC  H25A  C25  O24   110.21  3.000
 XNC  H25   C25  O24   110.28  3.000
 XNC  C26   C25  O24   107.22  3.000
 XNC  C27   C26  C31   119.14  3.000
 XNC  C27   C26  C25   120.53  3.000
 XNC  C31   C26  C25   120.31  3.000
 XNC  H31   C31  C30   119.76  3.000
 XNC  H31   C31  C26   119.72  3.000
 XNC  C30   C31  C26   120.52  3.000
 XNC  H30   C30  C29   120.12  3.000
 XNC  H30   C30  C31   119.88  3.000
 XNC  C29   C30  C31   120.00  3.000
 XNC  H29   C29  C28   120.10  3.000
 XNC  H29   C29  C30   120.06  3.000
 XNC  C28   C29  C30   119.84  3.000
 XNC  H28   C28  C27   119.86  3.000
 XNC  H28   C28  C29   120.14  3.000
 XNC  C27   C28  C29   120.00  3.000
 XNC  H27   C27  C28   119.81  3.000
 XNC  H27   C27  C26   119.68  3.000
 XNC  C28   C27  C26   120.51  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
 XNC  CONST_01  C41  C42  C43  C17     0.00   0.0  0
 XNC  CONST_02  C41  C40  N39  C17     0.00   0.0  0
 XNC  CONST_03  C40  N39  C17  C43     0.00   0.0  0
 XNC  CONST_04  C40  C41  C42  C43     0.00   0.0  0
 XNC  CONST_05  N39  C17  C43  C42     0.00   0.0  0
 XNC  CONST_06  N39  C40  C41  C42     0.00   0.0  0
 XNC  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 XNC  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 XNC  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 XNC  CONST_10  C21  C22  C23  C18     0.00   0.0  0
 XNC  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 XNC  CONST_12  C20  C19  C18  C23     0.00   0.0  0
 XNC  CONST_13  C20  C21  C22  C23     0.00   0.0  0
 XNC  CONST_14  C19  C18  C23  C22     0.00   0.0  0
 XNC  CONST_15  C19  C20  C21  C22     0.00   0.0  0
 XNC  CONST_16  C29  C30  C31  C26     0.00   0.0  0
 XNC  CONST_17  C29  C28  C27  C26     0.00   0.0  0
 XNC  CONST_18  C28  C27  C26  C31     0.00   0.0  0
 XNC  CONST_19  C28  C29  C30  C31     0.00   0.0  0
 XNC  CONST_20  C27  C26  C31  C30     0.00   0.0  0
 XNC  CONST_21  C27  C28  C29  C30     0.00   0.0  0
 XNC  CONST_22  C22  C23  C18  C8    180.00   0.0  0
 XNC  CONST_23  C20  C19  C18  C8    180.00   0.0  0
 XNC  CONST_24  C42  C43  C17  C16   180.00   0.0  0
 XNC  CONST_25  C40  N39  C17  C16   180.00   0.0  0
 XNC  CONST_26  C44  C40  N39  C17   180.00   0.0  0
 XNC  CONST_27  C44  C40  C41  C42   180.00   0.0  0
 XNC  CONST_28  O36  C6   C1   C2    180.00   0.0  0
 XNC  CONST_29  F34  C23  C18  C8      0.00   0.0  0
 XNC  CONST_30  O24  C21  C22  C23   180.00   0.0  0
 XNC  CONST_31  C19  C18  C23  F34   180.00   0.0  0
 XNC  CONST_32  C21  C22  C23  F34   180.00   0.0  0
 XNC  CONST_33  O24  C21  C20  C19   180.00   0.0  0
 XNC  CONST_34  C30  C31  C26  C25   180.00   0.0  0
 XNC  CONST_35  C28  C27  C26  C25   180.00   0.0  0
 XNC  CONST_36  H42  C42  C43  C17   180.00   0.0  0
 XNC  CONST_37  H41  C41  C42  C43   180.00   0.0  0
 XNC  CONST_38  H43  C43  C42  C41   180.00   0.0  0
 XNC  CONST_39  H2   C2   C3   C4    180.00   0.0  0
 XNC  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 XNC  CONST_41  H19  C19  C18  C8      0.00   0.0  0
 XNC  CONST_42  H3   C3   C2   C1    180.00   0.0  0
 XNC  CONST_43  H22  C22  C23  C18   180.00   0.0  0
 XNC  CONST_44  H20  C20  C19  C18   180.00   0.0  0
 XNC  CONST_45  H30  C30  C31  C26   180.00   0.0  0
 XNC  CONST_46  H28  C28  C27  C26   180.00   0.0  0
 XNC  CONST_47  H27  C27  C26  C31   180.00   0.0  0
 XNC  CONST_48  H29  C29  C30  C31   180.00   0.0  0
 XNC  CONST_49  H31  C31  C30  C29   180.00   0.0  0
 XNC  Var_01    C14  C13  S12  C9     36.76  30.0  1
 XNC  Var_02    C15  C14  C13  S12   -61.28  30.0  1
 XNC  Var_03    C10  C15  C14  C13    57.60  30.0  1
 XNC  Var_04    N7   C16  C17  C43   135.60  30.0  2
 XNC  Var_05    C26  C25  O24  C21  -176.82  30.0  3
 XNC  Var_06    C31  C26  C25  O24    89.33  30.0  2
 XNC  Var_07    H44  C44  C40  C41   116.72  30.0  2
 XNC  Var_08    H37  C37  C14  C13    56.45  30.0  3
 XNC  Var_09    H38  C38  C14  C13    55.77  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
 XNC  chir_01  C8  N7  C9  C18  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
 XNC  plan-1  C16   0.020
 XNC  plan-1  C17   0.020
 XNC  plan-1  C43   0.020
 XNC  plan-1  C42   0.020
 XNC  plan-1  C41   0.020
 XNC  plan-1  C40   0.020
 XNC  plan-1  C44   0.020
 XNC  plan-1  N39   0.020
 XNC  plan-1  H43   0.020
 XNC  plan-1  H42   0.020
 XNC  plan-1  H41   0.020
 XNC  plan-2  C8    0.020
 XNC  plan-2  C18   0.020
 XNC  plan-2  C23   0.020
 XNC  plan-2  F34   0.020
 XNC  plan-2  C22   0.020
 XNC  plan-2  C21   0.020
 XNC  plan-2  C20   0.020
 XNC  plan-2  C19   0.020
 XNC  plan-2  O24   0.020
 XNC  plan-2  H22   0.020
 XNC  plan-2  H20   0.020
 XNC  plan-2  H19   0.020
 XNC  plan-3  N7    0.020
 XNC  plan-3  C4    0.020
 XNC  plan-3  C3    0.020
 XNC  plan-3  C2    0.020
 XNC  plan-3  N11   0.020
 XNC  plan-3  C5    0.020
 XNC  plan-3  C6    0.020
 XNC  plan-3  O36   0.020
 XNC  plan-3  C1    0.020
 XNC  plan-3  H3    0.020
 XNC  plan-3  H2    0.020
 XNC  plan-3  H1    0.020
 XNC  plan-4  C25   0.020
 XNC  plan-4  C26   0.020
 XNC  plan-4  C31   0.020
 XNC  plan-4  C30   0.020
 XNC  plan-4  C29   0.020
 XNC  plan-4  C28   0.020
 XNC  plan-4  C27   0.020
 XNC  plan-4  H31   0.020
 XNC  plan-4  H30   0.020
 XNC  plan-4  H29   0.020
 XNC  plan-4  H28   0.020
 XNC  plan-4  H27   0.020
 XNC  plan-5  O35   0.020
 XNC  plan-5  C16   0.020
 XNC  plan-5  C17   0.020
 XNC  plan-5  N7    0.020
 XNC  plan-5  C4    0.020
 XNC  plan-5  C8    0.020
 XNC  plan-6  C10   0.020
 XNC  plan-6  N11   0.020
 XNC  plan-6  C5    0.020
 XNC  plan-6  HN11  0.020

