# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 20:40:50 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4
#
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
 9VE  9VE  '[(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate'  ligand  82  48  .  2022-07-24  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_9VE
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
 9VE  C    C   CH1   0   0.669    6.6222   3.6114  -0.3195
 9VE  O    O   O2    0  -0.501    6.4374   2.4817  -1.0450
 9VE  N    N   N     0  -0.588   -2.3987   0.2261   1.6567
 9VE  CL   CL  CL    0  -0.027   -0.6780  -1.1712  -2.8522
 9VE  CL1  CL  CL    0  -0.027    2.0781  -4.2221   0.6860
 9VE  C1   C   CR6   0   0.241    5.3131   1.7248  -0.7856
 9VE  N1   N   NT    0  -0.440   -8.9234   2.0878  -0.1051
 9VE  C2   C   CR6   0   0.370    5.4521   0.6014   0.0399
 9VE  N2   N   NR6   1  -0.136   -1.4680  -4.4155  -0.8845
 9VE  O2   O   O2    0  -0.469    0.7459  -0.0929  -0.0529
 9VE  C3   C   CH2   0  -0.193    6.8698  -0.7802   1.3544
 9VE  O3   O   O     0  -0.486   -7.5465   2.7005   1.5809
 9VE  C4   C   CH1   0  -0.279    8.3124  -0.8262   1.7408
 9VE  O4   O   OS    0  -0.650   -2.7391  -1.7244   0.1772
 9VE  C5   C   CH2   0  -0.477    8.8031   0.0263   2.8692
 9VE  O5   O   OS    0  -0.637   -4.2416  -1.3688   2.1755
 9VE  C6   C   CH2   0  -0.494    8.6806  -1.4549   3.0504
 9VE  O6   O   O     0  -0.409   -0.0419  -1.2541   1.6991
 9VE  C7   C   CR16  0  -0.444    4.3336  -0.1958   0.2621
 9VE  O7   O   O     0  -0.490   -2.5564  -5.1970  -0.7222
 9VE  C8   C   CR6   0   0.130    3.1108   0.1140  -0.3251
 9VE  C9   C   CH1   0  -0.037    1.9643  -0.8325  -0.0985
 9VE  C11  C   CH1   0  -0.202   -1.2730   0.6356   0.8319
 9VE  C12  C   CR6   0  -0.170   -4.5964   0.1104   0.0490
 9VE  C13  C   CR16  0  -0.271   -5.7313   0.6649   0.6225
 9VE  C14  C   CR6   0  -0.049   -6.5701   1.4558  -0.1535
 9VE  C15  C   C     0   0.520   -7.7330   2.1235   0.5167
 9VE  C16  C   CH3   0  -0.527  -10.0293   2.8621   0.4218
 9VE  C17  C   CH3   0  -0.537   -9.2723   1.1760  -1.1780
 9VE  C18  C   CR16  0  -0.237   -6.2455   1.7028  -1.4836
 9VE  C19  C   CR16  0  -0.230   -5.1056   1.1456  -2.0450
 9VE  C20  C   CR16  0  -0.229   -4.2775   0.3360  -1.2857
 9VE  C21  C   CH2   0  -0.284   -2.8183   1.2889   2.5850
 9VE  C22  C   CH2   0  -0.472   -2.1561   2.5278   2.0039
 9VE  C23  C   CH2   0  -0.469   -0.8489   1.9840   1.4447
 9VE  C24  C   CH2   0  -0.546    1.8872  -1.8519  -1.2450
 9VE  C25  C   CR6   0   0.433    0.6994  -2.7492  -1.1219
 9VE  C26  C   CR6   0  -0.243   -0.4845  -2.5235  -1.8225
 9VE  C27  C   CR16  0   0.158   -1.5642  -3.3732  -1.7030
 9VE  C28  C   CR16  0   0.139   -0.3888  -4.6777  -0.1439
 9VE  C29  C   CR6   0  -0.226    0.7045  -3.8533  -0.2631
 9VE  C30  C   CR16  0  -0.325    2.9920   1.2213  -1.1504
 9VE  C31  C   CR16  0  -0.290    4.1007   2.0283  -1.3715
 9VE  F    F   F     0  -0.335    5.6766   4.5392  -0.6131
 9VE  F1   F   F     0  -0.329    6.4973   3.3777   1.0048
 9VE  H1   H   HCH1  0   0.215    7.6082   4.0133  -0.5402
 9VE  H2   H   HCH2  0   0.227    6.2359  -0.7353   2.2477
 9VE  H3   H   HCH2  0   0.238    6.5926  -1.6794   0.7929
 9VE  H4   H   HCH1  0   0.266    9.0010  -0.9878   0.9179
 9VE  H5   H   HCH2  0   0.254    9.7946   0.4518   2.7849
 9VE  H6   H   HCH2  0   0.248    8.0874   0.6630   3.3748
 9VE  H7   H   HCH2  0   0.250    7.8799  -1.8252   3.6790
 9VE  H8   H   HCH2  0   0.257    9.5843  -2.0485   3.0903
 9VE  H9   H   HCR6  0   0.283    4.3972  -1.0653   0.9040
 9VE  H10  H   H     0   0.520   -2.4696  -5.9331  -1.3522
 9VE  H11  H   HCH1  0   0.288    2.1101  -1.3530   0.8494
 9VE  H12  H   HCH1  0   0.290   -1.5560   0.7939  -0.2150
 9VE  H13  H   HCR6  0   0.292   -5.9815   0.4724   1.6574
 9VE  H14  H   HCH3  0   0.244  -10.6661   2.2571   1.0711
 9VE  H15  H   HCH3  0   0.257   -9.6709   3.7191   0.9838
 9VE  H16  H   HCH3  0   0.249  -10.6349   3.2224  -0.4090
 9VE  H17  H   HCH3  0   0.249   -9.3694   1.6973  -2.1316
 9VE  H18  H   HCH3  0   0.264   -8.5402   0.3818  -1.2849
 9VE  H19  H   HCH3  0   0.262  -10.2305   0.7094  -0.9480
 9VE  H20  H   HCR6  0   0.285   -6.8791   2.3370  -2.0902
 9VE  H21  H   HCR6  0   0.281   -4.8650   1.3384  -3.0813
 9VE  H22  H   HCR6  0   0.265   -3.4060  -0.1170  -1.7376
 9VE  H23  H   HCH2  0   0.266   -3.9027   1.3821   2.6396
 9VE  H24  H   HCH2  0   0.270   -2.4539   1.0634   3.5881
 9VE  H25  H   HCH2  0   0.250   -2.7716   2.9385   1.2006
 9VE  H26  H   HCH2  0   0.271   -2.0061   3.3063   2.7500
 9VE  H27  H   HCH2  0   0.263   -0.1287   1.8295   2.2512
 9VE  H28  H   HCH2  0   0.281   -0.3862   2.6270   0.6994
 9VE  H29  H   HCH2  0   0.309    1.8673  -1.3286  -2.2003
 9VE  H30  H   HCH2  0   0.315    2.8007  -2.4478  -1.2340
 9VE  H31  H   HCR6  0   0.387   -2.4921  -3.2471  -2.2404
 9VE  H32  H   HCR6  0   0.390   -0.4295  -5.5377   0.5085
 9VE  H33  H   HCR6  0   0.260    2.0518   1.4712  -1.6228
 9VE  H34  H   HCR6  0   0.278    4.0219   2.8847  -2.0274
 9VE  O1   O   O2    0  -0.453    6.6660   0.3770   0.5505
 9VE  C10  C   C     0   0.625   -0.1479  -0.3699   0.8970
 9VE  S    S   S     0   1.398   -3.4871  -0.8379   1.0560

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
 9VE  CL1  C29  single    1.710  0.020  1.710
 9VE  F1   C    single    1.351  0.020  1.351
 9VE  F    C    single    1.357  0.020  1.357
 9VE  C    O    single    1.355  0.020  1.355
 9VE  C31  C30  aromatic  1.389  0.020  1.389
 9VE  C31  C1   aromatic  1.380  0.020  1.380
 9VE  C30  C8   aromatic  1.386  0.020  1.386
 9VE  C29  C28  aromatic  1.374  0.020  1.374
 9VE  C29  C25  aromatic  1.399  0.020  1.399
 9VE  C28  N2   aromatic  1.335  0.020  1.335
 9VE  C24  C25  single    1.494  0.020  1.494
 9VE  C24  C9   single    1.536  0.020  1.536
 9VE  C1   O    single    1.380  0.020  1.380
 9VE  C1   C2   aromatic  1.401  0.020  1.401
 9VE  C8   C9   single    1.504  0.020  1.504
 9VE  C8   C7   aromatic  1.391  0.020  1.391
 9VE  C25  C26  aromatic  1.394  0.020  1.394
 9VE  C9   O2   single    1.426  0.020  1.426
 9VE  N2   O7   single    1.350  0.020  1.350
 9VE  N2   C27  aromatic  1.329  0.020  1.329
 9VE  O6   C10  double    1.198  0.020  1.198
 9VE  C2   C7   aromatic  1.391  0.020  1.391
 9VE  C2   O1   single    1.336  0.020  1.336
 9VE  C26  C27  aromatic  1.379  0.020  1.379
 9VE  C26  CL   single    1.711  0.020  1.711
 9VE  O2   C10  single    1.333  0.020  1.333
 9VE  C10  C11  single    1.510  0.020  1.510
 9VE  O1   C3   single    1.424  0.020  1.424
 9VE  O4   S    double    1.455  0.020  1.455
 9VE  C11  C23  single    1.541  0.020  1.541
 9VE  C11  N    single    1.454  0.020  1.454
 9VE  C3   C4   single    1.494  0.020  1.494
 9VE  C23  C22  single    1.522  0.020  1.522
 9VE  N    S    single    1.636  0.020  1.636
 9VE  N    C21  single    1.472  0.020  1.472
 9VE  C22  C21  single    1.520  0.020  1.520
 9VE  S    O5   double    1.451  0.020  1.451
 9VE  S    C12  single    1.773  0.020  1.773
 9VE  C4   C6   single    1.499  0.020  1.499
 9VE  C4   C5   single    1.497  0.020  1.497
 9VE  C6   C5   single    1.497  0.020  1.497
 9VE  C13  C12  aromatic  1.387  0.020  1.387
 9VE  C13  C14  aromatic  1.390  0.020  1.390
 9VE  C12  C20  aromatic  1.391  0.020  1.391
 9VE  O3   C15  double    1.225  0.020  1.225
 9VE  C15  C14  single    1.499  0.020  1.499
 9VE  C15  N1   single    1.343  0.020  1.343
 9VE  C14  C18  aromatic  1.391  0.020  1.391
 9VE  C20  C19  aromatic  1.385  0.020  1.385
 9VE  N1   C16  single    1.449  0.020  1.449
 9VE  N1   C17  single    1.451  0.020  1.451
 9VE  C18  C19  aromatic  1.387  0.020  1.387
 9VE  C    H1   single    0.970  0.020  1.090
 9VE  C3   H2   single    0.970  0.020  1.090
 9VE  C3   H3   single    0.970  0.020  1.090
 9VE  C4   H4   single    0.970  0.020  1.090
 9VE  C5   H5   single    0.970  0.020  1.090
 9VE  C5   H6   single    0.970  0.020  1.090
 9VE  C6   H7   single    0.970  0.020  1.090
 9VE  C6   H8   single    0.970  0.020  1.090
 9VE  C7   H9   single    0.930  0.020  1.080
 9VE  O7   H10  single    0.850  0.020  0.980
 9VE  C9   H11  single    0.970  0.020  1.090
 9VE  C11  H12  single    0.970  0.020  1.090
 9VE  C13  H13  single    0.930  0.020  1.080
 9VE  C16  H14  single    0.970  0.020  1.090
 9VE  C16  H15  single    0.970  0.020  1.090
 9VE  C16  H16  single    0.970  0.020  1.090
 9VE  C17  H17  single    0.970  0.020  1.090
 9VE  C17  H18  single    0.970  0.020  1.090
 9VE  C17  H19  single    0.970  0.020  1.090
 9VE  C18  H20  single    0.930  0.020  1.080
 9VE  C19  H21  single    0.930  0.020  1.080
 9VE  C20  H22  single    0.930  0.020  1.080
 9VE  C21  H23  single    0.970  0.020  1.090
 9VE  C21  H24  single    0.970  0.020  1.090
 9VE  C22  H25  single    0.970  0.020  1.090
 9VE  C22  H26  single    0.970  0.020  1.090
 9VE  C23  H27  single    0.970  0.020  1.090
 9VE  C23  H28  single    0.970  0.020  1.090
 9VE  C24  H29  single    0.970  0.020  1.090
 9VE  C24  H30  single    0.970  0.020  1.090
 9VE  C27  H31  single    0.930  0.020  1.080
 9VE  C28  H32  single    0.930  0.020  1.080
 9VE  C30  H33  single    0.930  0.020  1.080
 9VE  C31  H34  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
 9VE  H1   C    F1   110.29  3.000
 9VE  H1   C    F    109.59  3.000
 9VE  F1   C    F    105.43  3.000
 9VE  H1   C    O    108.86  3.000
 9VE  F    C    O    111.04  3.000
 9VE  F1   C    O    111.60  3.000
 9VE  C1   O    C    117.89  3.000
 9VE  S    N    C21  120.75  3.000
 9VE  C21  N    C11  112.02  3.000
 9VE  S    N    C11  119.32  3.000
 9VE  C31  C1   C2   120.91  3.000
 9VE  C2   C1   O    118.02  3.000
 9VE  C31  C1   O    121.01  3.000
 9VE  C17  N1   C16  114.91  3.000
 9VE  C17  N1   C15  124.90  3.000
 9VE  C16  N1   C15  119.58  3.000
 9VE  C7   C2   O1   124.97  3.000
 9VE  O1   C2   C1   116.75  3.000
 9VE  C7   C2   C1   118.28  3.000
 9VE  C28  N2   C27  123.67  3.000
 9VE  C27  N2   O7   118.02  3.000
 9VE  C28  N2   O7   118.13  3.000
 9VE  C10  O2   C9   119.19  3.000
 9VE  H3   C3   H2   107.75  3.000
 9VE  H3   C3   C4   110.58  3.000
 9VE  H2   C3   C4   110.42  3.000
 9VE  H3   C3   O1   109.97  3.000
 9VE  H2   C3   O1   110.12  3.000
 9VE  C4   C3   O1   108.02  3.000
 9VE  H4   C4   C6   116.38  3.000
 9VE  H4   C4   C5   116.64  3.000
 9VE  C6   C4   C5    59.98  3.000
 9VE  H4   C4   C3   114.91  3.000
 9VE  C5   C4   C3   119.60  3.000
 9VE  C6   C4   C3   118.43  3.000
 9VE  H6   C5   H5   114.24  3.000
 9VE  H6   C5   C6   118.09  3.000
 9VE  H5   C5   C6   118.25  3.000
 9VE  H6   C5   C4   118.04  3.000
 9VE  H5   C5   C4   117.75  3.000
 9VE  C6   C5   C4    60.07  3.000
 9VE  H8   C6   H7   114.10  3.000
 9VE  H8   C6   C5   118.61  3.000
 9VE  H7   C6   C5   117.97  3.000
 9VE  H8   C6   C4   117.88  3.000
 9VE  H7   C6   C4   117.97  3.000
 9VE  C5   C6   C4    59.96  3.000
 9VE  H9   C7   C8   118.73  3.000
 9VE  H9   C7   C2   120.51  3.000
 9VE  C8   C7   C2   120.76  3.000
 9VE  H10  O7   N2   106.76  3.000
 9VE  C30  C8   C9   121.82  3.000
 9VE  C9   C8   C7   117.79  3.000
 9VE  C30  C8   C7   120.30  3.000
 9VE  H11  C9   C24  109.79  3.000
 9VE  H11  C9   C8   109.22  3.000
 9VE  C24  C9   C8   110.09  3.000
 9VE  H11  C9   O2   109.50  3.000
 9VE  C8   C9   O2   109.25  3.000
 9VE  C24  C9   O2   108.97  3.000
 9VE  H12  C11  C23  108.94  3.000
 9VE  H12  C11  C10  109.25  3.000
 9VE  C23  C11  C10  111.12  3.000
 9VE  H12  C11  N    112.49  3.000
 9VE  C23  C11  N    103.53  3.000
 9VE  C10  C11  N    111.39  3.000
 9VE  S    C12  C20  119.23  3.000
 9VE  C20  C12  C13  121.30  3.000
 9VE  S    C12  C13  119.40  3.000
 9VE  H13  C13  C14  119.72  3.000
 9VE  H13  C13  C12  120.90  3.000
 9VE  C14  C13  C12  119.37  3.000
 9VE  C18  C14  C15  121.96  3.000
 9VE  C18  C14  C13  119.61  3.000
 9VE  C15  C14  C13  118.17  3.000
 9VE  C14  C15  O3   118.69  3.000
 9VE  C14  C15  N1   117.94  3.000
 9VE  O3   C15  N1   123.34  3.000
 9VE  H16  C16  H15  108.49  3.000
 9VE  H16  C16  H14  108.21  3.000
 9VE  H15  C16  H14  108.78  3.000
 9VE  H16  C16  N1   108.88  3.000
 9VE  H15  C16  N1   110.98  3.000
 9VE  H14  C16  N1   111.42  3.000
 9VE  H19  C17  H18  107.48  3.000
 9VE  H19  C17  H17  108.10  3.000
 9VE  H18  C17  H17  108.88  3.000
 9VE  H19  C17  N1   108.93  3.000
 9VE  H18  C17  N1   111.74  3.000
 9VE  H17  C17  N1   111.56  3.000
 9VE  H20  C18  C19  119.31  3.000
 9VE  H20  C18  C14  120.21  3.000
 9VE  C19  C18  C14  120.48  3.000
 9VE  H21  C19  C20  119.78  3.000
 9VE  H21  C19  C18  119.94  3.000
 9VE  C20  C19  C18  120.28  3.000
 9VE  H22  C20  C19  119.85  3.000
 9VE  H22  C20  C12  121.20  3.000
 9VE  C19  C20  C12  118.94  3.000
 9VE  H24  C21  H23  107.70  3.000
 9VE  H24  C21  C22  111.99  3.000
 9VE  H23  C21  C22  112.51  3.000
 9VE  H24  C21  N    109.60  3.000
 9VE  H23  C21  N    112.15  3.000
 9VE  C22  C21  N    102.90  3.000
 9VE  H26  C22  H25  108.23  3.000
 9VE  H26  C22  C23  112.89  3.000
 9VE  H25  C22  C23  110.37  3.000
 9VE  H26  C22  C21  112.38  3.000
 9VE  H25  C22  C21  110.00  3.000
 9VE  C23  C22  C21  102.90  3.000
 9VE  H28  C23  H27  108.00  3.000
 9VE  H28  C23  C22  113.94  3.000
 9VE  H27  C23  C22  110.21  3.000
 9VE  H28  C23  C11  111.22  3.000
 9VE  H27  C23  C11  110.58  3.000
 9VE  C22  C23  C11  102.85  3.000
 9VE  H30  C24  H29  106.65  3.000
 9VE  H30  C24  C25  109.69  3.000
 9VE  H29  C24  C25  110.26  3.000
 9VE  H30  C24  C9   108.24  3.000
 9VE  H29  C24  C9   109.67  3.000
 9VE  C25  C24  C9   112.15  3.000
 9VE  C29  C25  C26  116.06  3.000
 9VE  C26  C25  C24  122.46  3.000
 9VE  C29  C25  C24  121.46  3.000
 9VE  C27  C26  C25  121.44  3.000
 9VE  C27  C26  CL   116.78  3.000
 9VE  C25  C26  CL   121.77  3.000
 9VE  H31  C27  C26  123.90  3.000
 9VE  H31  C27  N2   117.42  3.000
 9VE  C26  C27  N2   118.68  3.000
 9VE  H32  C28  C29  124.05  3.000
 9VE  H32  C28  N2   117.45  3.000
 9VE  C29  C28  N2   118.50  3.000
 9VE  C28  C29  C25  121.59  3.000
 9VE  C25  C29  CL1  120.93  3.000
 9VE  C28  C29  CL1  117.48  3.000
 9VE  H33  C30  C31  119.35  3.000
 9VE  H33  C30  C8   121.27  3.000
 9VE  C31  C30  C8   119.37  3.000
 9VE  H34  C31  C30  119.89  3.000
 9VE  H34  C31  C1   119.70  3.000
 9VE  C30  C31  C1   120.38  3.000
 9VE  C3   O1   C2   118.85  3.000
 9VE  C11  C10  O6   125.86  3.000
 9VE  C11  C10  O2   109.29  3.000
 9VE  O6   C10  O2   124.81  3.000
 9VE  C12  S    O5   107.98  3.000
 9VE  C12  S    O4   107.72  3.000
 9VE  O5   S    O4   120.69  3.000
 9VE  C12  S    N    106.07  3.000
 9VE  O5   S    N    107.49  3.000
 9VE  O4   S    N    106.02  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
 9VE  CONST_01  C8   C30  C31  C1      0.00   0.0  0
 9VE  CONST_02  C8   C7   C2   C1      0.00   0.0  0
 9VE  CONST_03  C30  C31  C1   C2      0.00   0.0  0
 9VE  CONST_04  C30  C8   C7   C2      0.00   0.0  0
 9VE  CONST_05  C25  C29  C28  N2      0.00   0.0  0
 9VE  CONST_06  C25  C26  C27  N2      0.00   0.0  0
 9VE  CONST_07  C31  C30  C8   C7      0.00   0.0  0
 9VE  CONST_08  C31  C1   C2   C7      0.00   0.0  0
 9VE  CONST_09  C18  C14  C13  C12     0.00   0.0  0
 9VE  CONST_10  C18  C19  C20  C12     0.00   0.0  0
 9VE  CONST_11  C19  C20  C12  C13     0.00   0.0  0
 9VE  CONST_12  C19  C18  C14  C13     0.00   0.0  0
 9VE  CONST_13  C20  C12  C13  C14     0.00   0.0  0
 9VE  CONST_14  C20  C19  C18  C14     0.00   0.0  0
 9VE  CONST_15  C28  C29  C25  C26     0.00   0.0  0
 9VE  CONST_16  C28  N2   C27  C26     0.00   0.0  0
 9VE  CONST_17  C29  C28  N2   C27     0.00   0.0  0
 9VE  CONST_18  C29  C25  C26  C27     0.00   0.0  0
 9VE  CONST_19  C30  C31  C1   O     180.00   0.0  0
 9VE  CONST_20  C7   C2   C1   O     180.00   0.0  0
 9VE  CONST_21  C29  C25  C26  CL    180.00   0.0  0
 9VE  CONST_22  N2   C27  C26  CL    180.00   0.0  0
 9VE  CONST_23  N2   C28  C29  CL1   180.00   0.0  0
 9VE  CONST_24  C26  C25  C29  CL1   180.00   0.0  0
 9VE  CONST_25  C31  C1   C2   O1    180.00   0.0  0
 9VE  CONST_26  C8   C7   C2   O1    180.00   0.0  0
 9VE  CONST_27  C9   C8   C7   C2    180.00   0.0  0
 9VE  CONST_28  C29  C28  N2   O7    180.00   0.0  0
 9VE  CONST_29  C26  C27  N2   O7    180.00   0.0  0
 9VE  CONST_30  C31  C30  C8   C9    180.00   0.0  0
 9VE  CONST_31  C15  C14  C13  C12   180.00   0.0  0
 9VE  CONST_32  S    C12  C13  C14   180.00   0.0  0
 9VE  CONST_33  C19  C18  C14  C15   180.00   0.0  0
 9VE  CONST_34  S    C12  C20  C19   180.00   0.0  0
 9VE  CONST_35  C28  C29  C25  C24   180.00   0.0  0
 9VE  CONST_36  C27  C26  C25  C24   180.00   0.0  0
 9VE  CONST_37  H33  C30  C31  C1    180.00   0.0  0
 9VE  CONST_38  H9   C7   C2   C1    180.00   0.0  0
 9VE  CONST_39  H34  C31  C1   C2    180.00   0.0  0
 9VE  CONST_40  H21  C19  C20  C12   180.00   0.0  0
 9VE  CONST_41  H22  C20  C12  C13   180.00   0.0  0
 9VE  CONST_42  H20  C18  C14  C13   180.00   0.0  0
 9VE  CONST_43  H13  C13  C14  C18   180.00   0.0  0
 9VE  CONST_44  H32  C28  C29  C25   180.00   0.0  0
 9VE  CONST_45  H31  C27  C26  C25   180.00   0.0  0
 9VE  CONST_46  C16  N1   C15  C14   180.00   0.0  0
 9VE  CONST_48  C16  N1   C15  O3      0.00   0.0  0
 9VE  Var_01    C23  C22  C21  N     -34.39  30.0  1
 9VE  Var_02    C21  C22  C23  C11    39.74  30.0  1
 9VE  Var_03    C22  C21  N    C11    16.37  30.0  1
 9VE  Var_04    C13  C12  S    N     -89.76  30.0  2
 9VE  Var_05    C5   C6   C4   C3   -109.62  30.0  1
 9VE  Var_06    C12  S    N    C11   -81.49  30.0  3
 9VE  Var_07    H5   C5   C6   C4   -107.49  30.0  1
 9VE  Var_08    C31  C1   O    C      84.15  30.0  1
 9VE  Var_09    C13  C14  C15  N1   -135.65  30.0  2
 9VE  Var_10    C6   C4   C3   O1    149.74  30.0  3
 9VE  Var_11    C4   C3   O1   C2    177.41  30.0  3
 9VE  Var_12    C7   C2   O1   C3      2.00  30.0  3
 9VE  Var_13    C29  C25  C24  C9    -80.43  30.0  2
 9VE  Var_14    F1   C    O    C1     50.13  30.0  3
 9VE  Var_15    C11  C10  O2   C9    173.86  30.0  3
 9VE  Var_16    H14  C16  N1   C15   -95.38  30.0  3
 9VE  Var_17    H17  C17  N1   C15  -109.96  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
 9VE  chir_02  C9   C24  C8   O2   negativ
 9VE  chir_03  C11  N    C23  C10  negativ
 9VE  chir_04  C4   C3   C6   C5   both

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
 9VE  plan-1  C12  0.020
 9VE  plan-1  C13  0.020
 9VE  plan-1  C14  0.020
 9VE  plan-1  C15  0.020
 9VE  plan-1  C18  0.020
 9VE  plan-1  C19  0.020
 9VE  plan-1  C20  0.020
 9VE  plan-1  H13  0.020
 9VE  plan-1  H20  0.020
 9VE  plan-1  H21  0.020
 9VE  plan-1  H22  0.020
 9VE  plan-1  S    0.020
 9VE  plan-2  CL   0.020
 9VE  plan-2  CL1  0.020
 9VE  plan-2  N2   0.020
 9VE  plan-2  O7   0.020
 9VE  plan-2  C24  0.020
 9VE  plan-2  C25  0.020
 9VE  plan-2  C26  0.020
 9VE  plan-2  C27  0.020
 9VE  plan-2  C28  0.020
 9VE  plan-2  C29  0.020
 9VE  plan-2  H31  0.020
 9VE  plan-2  H32  0.020
 9VE  plan-3  O    0.020
 9VE  plan-3  C1   0.020
 9VE  plan-3  C2   0.020
 9VE  plan-3  C7   0.020
 9VE  plan-3  C8   0.020
 9VE  plan-3  C9   0.020
 9VE  plan-3  C30  0.020
 9VE  plan-3  C31  0.020
 9VE  plan-3  H9   0.020
 9VE  plan-3  H33  0.020
 9VE  plan-3  H34  0.020
 9VE  plan-3  O1   0.020
 9VE  plan-4  O2   0.020
 9VE  plan-4  O6   0.020
 9VE  plan-4  C11  0.020
 9VE  plan-4  C10  0.020
 9VE  plan-5  N1   0.020
 9VE  plan-5  O3   0.020
 9VE  plan-5  C14  0.020
 9VE  plan-5  C15  0.020
 9VE  plan-5  C16  0.020
 9VE  plan-5  C17  0.020

