# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:27:32 2022
#   Inital geometry file: a 247 line input string
#   Ligand name: 4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
#
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
 N3C  N3C  4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide  ligand  101  56  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N3C
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
 N3C  O34   O   O      0  -0.383    4.9341  -1.2178  -4.0045
 N3C  N33   N   N      1   0.351    5.3099  -0.6556  -3.0017
 N3C  O33   O   O     -1  -0.416    6.0698   0.2969  -3.0373
 N3C  C33   C   CR6    0   0.195    4.8475  -1.1284  -1.7265
 N3C  C32   C   CR6    0   0.440    5.2433  -0.5205  -0.4949
 N3C  N35   N   NH1    0  -0.672    6.0553   0.5378  -0.4208
 N3C  C36   C   CH1    0  -0.134    6.4801   1.2534   0.7705
 N3C  C41   C   CH2    0  -0.578    7.9619   1.5880   0.6364
 N3C  S42   S   S2     0   0.053    8.8904   0.0562   0.3510
 N3C  C43   C   CR6    0  -0.098   10.5641   0.5473   0.6049
 N3C  C48   C   CR16   0  -0.259   10.9915   1.8728   0.6113
 N3C  C47   C   CR16   0  -0.238   12.3371   2.1674   0.7938
 N3C  C46   C   CR16   0  -0.270   13.2681   1.1527   0.9582
 N3C  C45   C   CR16   0  -0.242   12.8416  -0.1702   0.9432
 N3C  C44   C   CR16   0  -0.268   11.5006  -0.4748   0.7728
 N3C  C37   C   CH2    0  -0.419    5.6741   2.5355   0.9857
 N3C  C38   C   CH2    0  -0.258    4.1936   2.2801   1.2386
 N3C  N39   N   NT     0  -0.407    3.4749   3.4727   1.6504
 N3C  C40   C   CH3    0  -0.530    3.4385   4.4858   0.6163
 N3C  C39   C   CH3    0  -0.521    2.1334   3.1317   2.0744
 N3C  C31   C   CR16   0  -0.350    4.7151  -1.1183   0.6807
 N3C  C30   C   CR16   0  -0.196    3.8694  -2.1872   0.6419
 N3C  C34   C   CR16   0  -0.267    3.9764  -2.2146  -1.7569
 N3C  C29   C   CR6    0  -0.244    3.4882  -2.7388  -0.5882
 N3C  S28   S   S      0   1.400    2.3532  -4.0716  -0.6142
 N3C  O28   O   OS     0  -0.623    2.3476  -4.6732  -1.9300
 N3C  O29   O   OS     0  -0.645    2.5633  -4.8968   0.5616
 N3C  N27   N   NC1    0  -0.852    0.8740  -3.3427  -0.3185
 N3C  C26   C   C      0   0.588    0.3320  -2.3819  -1.1475
 N3C  O26   O   O      0  -0.443    0.8774  -2.1108  -2.1999
 N3C  C23   C   CR6    0  -0.075   -0.8976  -1.7232  -0.6820
 N3C  C22   C   CR16   0  -0.265   -1.4656  -1.8972   0.5830
 N3C  C21   C   CR16   0  -0.337   -2.6052  -1.2249   0.9631
 N3C  C24   C   CR16   0  -0.242   -1.5418  -0.8425  -1.5523
 N3C  C25   C   CR16   0  -0.355   -2.6862  -0.1685  -1.1886
 N3C  C20   C   CR6    0   0.412   -3.2541  -0.3207   0.0948
 N3C  N17   N   NT     0  -0.522   -4.3560   0.3888   0.4876
 N3C  C16   C   CH2    0  -0.308   -5.2663  -0.1435   1.4935
 N3C  C15   C   CH2    0  -0.275   -6.0305   0.9642   2.1915
 N3C  C18   C   CH2    0  -0.306   -5.0101   1.2945  -0.4414
 N3C  C19   C   CH2    0  -0.276   -5.8046   2.3586   0.2942
 N3C  N14   N   NT     0  -0.404   -6.7309   1.7602   1.2189
 N3C  C13   C   CH2    0  -0.365   -7.6975   2.6794   1.7644
 N3C  C12   C   CR6    0   0.087   -8.7205   3.0830   0.7291
 N3C  C11   C   CR16   0  -0.308   -8.9949   4.4310   0.5268
 N3C  C10   C   CR16   0  -0.252   -9.9070   4.8509  -0.4325
 N3C  C9    C   CR16   0  -0.256  -10.5507   3.9098  -1.2202
 N3C  C8    C   CR16   0  -0.288  -10.2837   2.5606  -1.0309
 N3C  C7    C   CR6    0   0.045   -9.3825   2.1298  -0.0596
 N3C  C4    C   CR6    0   0.095   -9.1512   0.6737   0.0988
 N3C  C3    C   CR16   0  -0.291   -8.6688  -0.0782  -0.9689
 N3C  C2    C   CR16   0  -0.202   -8.4412  -1.4399  -0.8445
 N3C  C5    C   CR16   0  -0.306   -9.4420   0.0186   1.2923
 N3C  C6    C   CR16   0  -0.199   -9.2223  -1.3426   1.4350
 N3C  C1    C   CR6    0  -0.056   -8.7140  -2.0602   0.3638
 N3C  CL1   CL  CL     0  -0.139   -8.4197  -3.7621   0.5378
 N3C  HN35  H   HNH1   0   0.417    6.3480   0.9317  -1.3033
 N3C  H36   H   HCH1   0   0.279    6.3703   0.6065   1.6403
 N3C  H411  H   HCH2   0   0.283    8.1224   2.2925  -0.1829
 N3C  H412  H   HCH2   0   0.300    8.3035   2.0537   1.5610
 N3C  H48   H   HCR6   0   0.268   10.2915   2.6847   0.4721
 N3C  H47   H   HCR6   0   0.261   12.6533   3.2026   0.8014
 N3C  H46   H   HCR6   0   0.257   14.3150   1.3874   1.0971
 N3C  H45   H   HCR6   0   0.261   13.5553  -0.9733   1.0731
 N3C  H44   H   HCR6   0   0.264   11.1810  -1.5101   0.7753
 N3C  H371  H   HCH2   0   0.243    6.0944   3.0600   1.8476
 N3C  H372  H   HCH2   0   0.241    5.8163   3.1832   0.1168
 N3C  H381  H   HCH2   0   0.195    3.7327   1.8265   0.3439
 N3C  H382  H   HCH2   0   0.230    4.0958   1.5468   2.0450
 N3C  H401  H   HCH3   0   0.191    2.9640   4.1365  -0.3148
 N3C  H402  H   HCH3   0   0.235    2.8759   5.3506   0.9701
 N3C  H403  H   HCH3   0   0.238    4.4413   4.8338   0.3704
 N3C  H391  H   HCH3   0   0.233    2.1670   2.4133   2.8950
 N3C  H392  H   HCH3   0   0.233    1.6171   4.0227   2.4342
 N3C  H393  H   HCH3   0   0.191    1.5212   2.6941   1.2699
 N3C  H31   H   HCR6   0   0.297    4.9768  -0.7202   1.6480
 N3C  H30   H   HCR6   0   0.302    3.4989  -2.5926   1.5739
 N3C  H34   H   HCR6   0   0.317    3.6908  -2.6392  -2.7073
 N3C  HN27  H   HNC1   0   0.446    0.4577  -3.5844   0.5708
 N3C  H22   H   HCR6   0   0.250   -1.0221  -2.5528   1.3218
 N3C  H21   H   HCR6   0   0.273   -2.9690  -1.3941   1.9647
 N3C  H24   H   HCR6   0   0.262   -1.1490  -0.6889  -2.5485
 N3C  H25   H   HCR6   0   0.273   -3.1429   0.4729  -1.9266
 N3C  H161  H   HCH2   0   0.238   -5.9841  -0.8264   1.0198
 N3C  H162  H   HCH2   0   0.261   -4.7230  -0.7071   2.2458
 N3C  H151  H   HCH2   0   0.241   -6.7516   0.4978   2.8663
 N3C  H152  H   HCH2   0   0.200   -5.3355   1.5596   2.8090
 N3C  H181  H   HCH2   0   0.256   -4.2674   1.8104  -1.0466
 N3C  H182  H   HCH2   0   0.232   -5.6735   0.7433  -1.1211
 N3C  H191  H   HCH2   0   0.199   -5.1086   3.0516   0.8000
 N3C  H192  H   HCH2   0   0.248   -6.3513   2.9405  -0.4508
 N3C  H131  H   HCH2   0   0.253   -8.1994   2.1888   2.6031
 N3C  H132  H   HCH2   0   0.226   -7.2342   3.5878   2.1826
 N3C  H11   H   HCR6   0   0.252   -8.4737   5.1679   1.1269
 N3C  H10   H   HCR6   0   0.255  -10.1026   5.9065  -0.5694
 N3C  H9    H   HCR6   0   0.256  -11.2579   4.2190  -1.9790
 N3C  H8    H   HCR6   0   0.251  -10.7953   1.8260  -1.6413
 N3C  H3    H   HCR6   0   0.255   -8.4392   0.4076  -1.9091
 N3C  H2    H   HCR6   0   0.275   -8.0508  -2.0054  -1.6798
 N3C  H5    H   HCR6   0   0.260   -9.8467   0.5700   2.1316
 N3C  H6    H   HCR6   0   0.276   -9.4511  -1.8355   2.3702

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
 N3C  O34  N33   double    1.209  0.020  1.209
 N3C  N33  O33   single    1.219  0.020  1.219
 N3C  N33  C33   single    1.436  0.020  1.436
 N3C  C33  C34   aromatic  1.393  0.020  1.393
 N3C  C33  C32   aromatic  1.429  0.020  1.429
 N3C  C32  N35   single    1.336  0.020  1.336
 N3C  C32  C31   aromatic  1.421  0.020  1.421
 N3C  N35  C36   single    1.453  0.020  1.453
 N3C  N35  HN35  single    0.860  0.020  1.020
 N3C  C36  C37   single    1.530  0.020  1.530
 N3C  C36  C41   single    1.525  0.020  1.525
 N3C  C36  H36   single    0.970  0.020  1.090
 N3C  C41  S42   single    1.814  0.020  1.814
 N3C  C41  H411  single    0.970  0.020  1.090
 N3C  C41  H412  single    0.970  0.020  1.090
 N3C  S42  C43   single    1.763  0.020  1.763
 N3C  C43  C44   aromatic  1.396  0.020  1.396
 N3C  C43  C48   aromatic  1.393  0.020  1.393
 N3C  C48  C47   aromatic  1.389  0.020  1.389
 N3C  C48  H48   single    0.930  0.020  1.080
 N3C  C47  C46   aromatic  1.387  0.020  1.387
 N3C  C47  H47   single    0.930  0.020  1.080
 N3C  C46  C45   aromatic  1.390  0.020  1.390
 N3C  C46  H46   single    0.930  0.020  1.080
 N3C  C45  C44   aromatic  1.386  0.020  1.386
 N3C  C45  H45   single    0.930  0.020  1.080
 N3C  C44  H44   single    0.930  0.020  1.080
 N3C  C37  C38   single    1.524  0.020  1.524
 N3C  C37  H371  single    0.970  0.020  1.090
 N3C  C37  H372  single    0.970  0.020  1.090
 N3C  C38  N39   single    1.452  0.020  1.452
 N3C  C38  H381  single    0.970  0.020  1.090
 N3C  C38  H382  single    0.970  0.020  1.090
 N3C  N39  C40   single    1.448  0.020  1.448
 N3C  N39  C39   single    1.448  0.020  1.448
 N3C  C40  H401  single    0.970  0.020  1.090
 N3C  C40  H402  single    0.970  0.020  1.090
 N3C  C40  H403  single    0.970  0.020  1.090
 N3C  C39  H391  single    0.970  0.020  1.090
 N3C  C39  H392  single    0.970  0.020  1.090
 N3C  C39  H393  single    0.970  0.020  1.090
 N3C  C31  C30   aromatic  1.364  0.020  1.364
 N3C  C31  H31   single    0.930  0.020  1.080
 N3C  C30  C29   aromatic  1.401  0.020  1.401
 N3C  C30  H30   single    0.930  0.020  1.080
 N3C  C34  C29   aromatic  1.371  0.020  1.371
 N3C  C34  H34   single    0.930  0.020  1.080
 N3C  C29  S28   single    1.751  0.020  1.751
 N3C  S28  O29   double    1.452  0.020  1.452
 N3C  S28  N27   single    1.675  0.020  1.675
 N3C  S28  O28   double    1.447  0.020  1.447
 N3C  N27  C26   single    1.380  0.020  1.380
 N3C  N27  HN27  single    0.860  0.020  1.020
 N3C  C26  C23   single    1.471  0.020  1.471
 N3C  C26  O26   double    1.216  0.020  1.216
 N3C  C23  C24   aromatic  1.396  0.020  1.396
 N3C  C23  C22   aromatic  1.398  0.020  1.398
 N3C  C22  C21   aromatic  1.377  0.020  1.377
 N3C  C22  H22   single    0.930  0.020  1.080
 N3C  C21  C20   aromatic  1.412  0.020  1.412
 N3C  C21  H21   single    0.930  0.020  1.080
 N3C  C24  C25   aromatic  1.377  0.020  1.377
 N3C  C24  H24   single    0.930  0.020  1.080
 N3C  C25  C20   aromatic  1.412  0.020  1.412
 N3C  C25  H25   single    0.930  0.020  1.080
 N3C  C20  N17   single    1.368  0.020  1.368
 N3C  N17  C18   single    1.453  0.020  1.453
 N3C  N17  C16   single    1.457  0.020  1.457
 N3C  C16  C15   single    1.516  0.020  1.516
 N3C  C16  H161  single    0.970  0.020  1.090
 N3C  C16  H162  single    0.970  0.020  1.090
 N3C  C15  N14   single    1.439  0.020  1.439
 N3C  C15  H151  single    0.970  0.020  1.090
 N3C  C15  H152  single    0.970  0.020  1.090
 N3C  C18  C19   single    1.518  0.020  1.518
 N3C  C18  H181  single    0.970  0.020  1.090
 N3C  C18  H182  single    0.970  0.020  1.090
 N3C  C19  N14   single    1.439  0.020  1.439
 N3C  C19  H191  single    0.970  0.020  1.090
 N3C  C19  H192  single    0.970  0.020  1.090
 N3C  N14  C13   single    1.441  0.020  1.441
 N3C  C13  C12   single    1.510  0.020  1.510
 N3C  C13  H131  single    0.970  0.020  1.090
 N3C  C13  H132  single    0.970  0.020  1.090
 N3C  C12  C7    aromatic  1.403  0.020  1.403
 N3C  C12  C11   aromatic  1.391  0.020  1.391
 N3C  C11  C10   aromatic  1.389  0.020  1.389
 N3C  C11  H11   single    0.930  0.020  1.080
 N3C  C10  C9    aromatic  1.386  0.020  1.386
 N3C  C10  H10   single    0.930  0.020  1.080
 N3C  C9   C8    aromatic  1.388  0.020  1.388
 N3C  C9   H9    single    0.930  0.020  1.080
 N3C  C8   C7    aromatic  1.393  0.020  1.393
 N3C  C8   H8    single    0.930  0.020  1.080
 N3C  C7   C4    single    1.483  0.020  1.483
 N3C  C4   C5    aromatic  1.392  0.020  1.392
 N3C  C4   C3    aromatic  1.392  0.020  1.392
 N3C  C3   C2    aromatic  1.386  0.020  1.386
 N3C  C3   H3    single    0.930  0.020  1.080
 N3C  C2   C1    aromatic  1.385  0.020  1.385
 N3C  C2   H2    single    0.930  0.020  1.080
 N3C  C5   C6    aromatic  1.386  0.020  1.386
 N3C  C5   H5    single    0.930  0.020  1.080
 N3C  C6   C1    aromatic  1.386  0.020  1.386
 N3C  C6   H6    single    0.930  0.020  1.080
 N3C  C1   CL1   single    1.736  0.020  1.736

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
 N3C  C33   N33  O33   118.93  3.000
 N3C  C33   N33  O34   118.89  3.000
 N3C  O33   N33  O34   122.19  3.000
 N3C  C34   C33  C32   121.58  3.000
 N3C  C32   C33  N33   122.40  3.000
 N3C  C34   C33  N33   116.02  3.000
 N3C  C31   C32  N35   120.89  3.000
 N3C  C31   C32  C33   115.54  3.000
 N3C  N35   C32  C33   123.58  3.000
 N3C  HN35  N35  C36   116.08  3.000
 N3C  HN35  N35  C32   115.89  3.000
 N3C  C36   N35  C32   127.83  3.000
 N3C  H36   C36  C37   109.40  3.000
 N3C  H36   C36  C41   107.36  3.000
 N3C  C37   C36  C41   109.90  3.000
 N3C  H36   C36  N35   109.43  3.000
 N3C  C41   C36  N35   108.67  3.000
 N3C  C37   C36  N35   111.97  3.000
 N3C  H412  C41  H411  108.34  3.000
 N3C  H412  C41  S42   109.50  3.000
 N3C  H411  C41  S42   110.58  3.000
 N3C  H412  C41  C36   108.88  3.000
 N3C  H411  C41  C36   110.50  3.000
 N3C  S42   C41  C36   109.02  3.000
 N3C  C43   S42  C41   103.18  3.000
 N3C  C44   C43  C48   119.35  3.000
 N3C  C48   C43  S42   123.87  3.000
 N3C  C44   C43  S42   116.76  3.000
 N3C  H48   C48  C47   119.00  3.000
 N3C  H48   C48  C43   121.03  3.000
 N3C  C47   C48  C43   119.98  3.000
 N3C  H47   C47  C46   120.18  3.000
 N3C  H47   C47  C48   119.12  3.000
 N3C  C46   C47  C48   120.70  3.000
 N3C  H46   C46  C45   120.32  3.000
 N3C  H46   C46  C47   120.40  3.000
 N3C  C45   C46  C47   119.28  3.000
 N3C  H45   C45  C44   119.33  3.000
 N3C  H45   C45  C46   120.18  3.000
 N3C  C44   C45  C46   120.50  3.000
 N3C  H44   C44  C45   119.68  3.000
 N3C  H44   C44  C43   120.12  3.000
 N3C  C45   C44  C43   120.19  3.000
 N3C  H372  C37  H371  107.00  3.000
 N3C  H372  C37  C38   110.96  3.000
 N3C  H371  C37  C38   108.86  3.000
 N3C  H372  C37  C36   108.44  3.000
 N3C  H371  C37  C36   108.09  3.000
 N3C  C38   C37  C36   113.26  3.000
 N3C  H382  C38  H381  106.53  3.000
 N3C  H382  C38  N39   107.29  3.000
 N3C  H381  C38  N39   111.14  3.000
 N3C  H382  C38  C37   108.75  3.000
 N3C  H381  C38  C37   109.88  3.000
 N3C  N39   C38  C37   112.98  3.000
 N3C  C39   N39  C40   110.53  3.000
 N3C  C39   N39  C38   110.38  3.000
 N3C  C40   N39  C38   112.62  3.000
 N3C  H403  C40  H402  107.14  3.000
 N3C  H403  C40  H401  107.87  3.000
 N3C  H402  C40  H401  107.66  3.000
 N3C  H403  C40  N39   111.19  3.000
 N3C  H402  C40  N39   109.64  3.000
 N3C  H401  C40  N39   113.11  3.000
 N3C  H393  C39  H392  107.60  3.000
 N3C  H393  C39  H391  107.74  3.000
 N3C  H392  C39  H391  107.72  3.000
 N3C  H393  C39  N39   113.24  3.000
 N3C  H392  C39  N39   110.05  3.000
 N3C  H391  C39  N39   110.30  3.000
 N3C  H31   C31  C30   117.74  3.000
 N3C  H31   C31  C32   119.79  3.000
 N3C  C30   C31  C32   122.47  3.000
 N3C  H30   C30  C29   121.04  3.000
 N3C  H30   C30  C31   118.79  3.000
 N3C  C29   C30  C31   120.16  3.000
 N3C  H34   C34  C29   120.40  3.000
 N3C  H34   C34  C33   119.44  3.000
 N3C  C29   C34  C33   120.16  3.000
 N3C  S28   C29  C34   120.62  3.000
 N3C  S28   C29  C30   119.29  3.000
 N3C  C34   C29  C30   120.07  3.000
 N3C  N27   S28  O29   103.42  3.000
 N3C  N27   S28  O28   109.76  3.000
 N3C  O29   S28  O28   120.06  3.000
 N3C  O28   S28  C29   109.43  3.000
 N3C  N27   S28  C29   103.80  3.000
 N3C  O29   S28  C29   109.08  3.000
 N3C  HN27  N27  C26   122.21  3.000
 N3C  HN27  N27  S28   114.50  3.000
 N3C  C26   N27  S28   122.94  3.000
 N3C  C23   C26  O26   123.31  3.000
 N3C  O26   C26  N27   119.93  3.000
 N3C  C23   C26  N27   116.75  3.000
 N3C  C24   C23  C22   117.09  3.000
 N3C  C22   C23  C26   124.79  3.000
 N3C  C24   C23  C26   118.11  3.000
 N3C  H22   C22  C21   116.51  3.000
 N3C  H22   C22  C23   121.77  3.000
 N3C  C21   C22  C23   121.70  3.000
 N3C  H21   C21  C20   121.09  3.000
 N3C  H21   C21  C22   117.31  3.000
 N3C  C20   C21  C22   121.57  3.000
 N3C  H24   C24  C25   118.39  3.000
 N3C  H24   C24  C23   119.75  3.000
 N3C  C25   C24  C23   121.85  3.000
 N3C  H25   C25  C20   121.04  3.000
 N3C  H25   C25  C24   117.51  3.000
 N3C  C20   C25  C24   121.45  3.000
 N3C  N17   C20  C25   121.95  3.000
 N3C  N17   C20  C21   121.72  3.000
 N3C  C25   C20  C21   116.32  3.000
 N3C  C18   N17  C16   112.82  3.000
 N3C  C16   N17  C20   120.79  3.000
 N3C  C18   N17  C20   120.15  3.000
 N3C  H162  C16  H161  107.65  3.000
 N3C  H162  C16  C15   108.21  3.000
 N3C  H161  C16  C15   108.87  3.000
 N3C  H162  C16  N17   110.82  3.000
 N3C  H161  C16  N17   109.73  3.000
 N3C  C15   C16  N17   111.46  3.000
 N3C  H152  C15  H151  107.48  3.000
 N3C  H152  C15  N14   112.71  3.000
 N3C  H151  C15  N14   109.42  3.000
 N3C  H152  C15  C16   109.53  3.000
 N3C  H151  C15  C16   107.77  3.000
 N3C  N14   C15  C16   109.78  3.000
 N3C  H182  C18  H181  107.82  3.000
 N3C  H182  C18  C19   109.61  3.000
 N3C  H181  C18  C19   107.12  3.000
 N3C  H182  C18  N17   110.78  3.000
 N3C  H181  C18  N17   110.11  3.000
 N3C  C19   C18  N17   111.27  3.000
 N3C  H192  C19  H191  107.07  3.000
 N3C  H192  C19  N14   109.74  3.000
 N3C  H191  C19  N14   111.85  3.000
 N3C  H192  C19  C18   107.75  3.000
 N3C  H191  C19  C18   109.38  3.000
 N3C  N14   C19  C18   110.90  3.000
 N3C  C13   N14  C19   114.18  3.000
 N3C  C13   N14  C15   115.06  3.000
 N3C  C19   N14  C15   110.55  3.000
 N3C  H132  C13  H131  105.77  3.000
 N3C  H132  C13  C12   108.94  3.000
 N3C  H131  C13  C12   109.55  3.000
 N3C  H132  C13  N14   112.79  3.000
 N3C  H131  C13  N14   108.18  3.000
 N3C  C12   C13  N14   111.42  3.000
 N3C  C7    C12  C11   118.92  3.000
 N3C  C11   C12  C13   119.50  3.000
 N3C  C7    C12  C13   121.55  3.000
 N3C  H11   C11  C10   119.52  3.000
 N3C  H11   C11  C12   118.92  3.000
 N3C  C10   C11  C12   121.55  3.000
 N3C  H10   C10  C9    120.44  3.000
 N3C  H10   C10  C11   120.06  3.000
 N3C  C9    C10  C11   119.50  3.000
 N3C  H9    C9   C8    119.92  3.000
 N3C  H9    C9   C10   120.53  3.000
 N3C  C8    C9   C10   119.55  3.000
 N3C  H8    C8   C7    119.24  3.000
 N3C  H8    C8   C9    119.42  3.000
 N3C  C7    C8   C9    121.33  3.000
 N3C  C4    C7   C8    118.62  3.000
 N3C  C4    C7   C12   122.24  3.000
 N3C  C8    C7   C12   119.14  3.000
 N3C  C5    C4   C3    118.41  3.000
 N3C  C3    C4   C7    120.17  3.000
 N3C  C5    C4   C7    121.40  3.000
 N3C  H3    C3   C2    118.93  3.000
 N3C  H3    C3   C4    119.81  3.000
 N3C  C2    C3   C4    121.24  3.000
 N3C  H2    C2   C1    120.70  3.000
 N3C  H2    C2   C3    120.24  3.000
 N3C  C1    C2   C3    119.06  3.000
 N3C  H5    C5   C6    118.66  3.000
 N3C  H5    C5   C4    120.20  3.000
 N3C  C6    C5   C4    121.14  3.000
 N3C  H6    C6   C1    120.66  3.000
 N3C  H6    C6   C5    120.20  3.000
 N3C  C1    C6   C5    119.15  3.000
 N3C  CL1   C1   C6    119.49  3.000
 N3C  CL1   C1   C2    119.54  3.000
 N3C  C6    C1   C2    120.97  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
 N3C  CONST_01  C30   C29  C34  C33     0.00   0.0  0
 N3C  CONST_02  C30   C31  C32  C33     0.00   0.0  0
 N3C  CONST_03  C29   C34  C33  C32     0.00   0.0  0
 N3C  CONST_04  C29   C30  C31  C32     0.00   0.0  0
 N3C  CONST_05  C46   C45  C44  C43     0.00   0.0  0
 N3C  CONST_06  C46   C47  C48  C43     0.00   0.0  0
 N3C  CONST_07  C45   C44  C43  C48     0.00   0.0  0
 N3C  CONST_08  C45   C46  C47  C48     0.00   0.0  0
 N3C  CONST_09  C44   C43  C48  C47     0.00   0.0  0
 N3C  CONST_10  C44   C45  C46  C47     0.00   0.0  0
 N3C  CONST_11  C34   C33  C32  C31     0.00   0.0  0
 N3C  CONST_12  C34   C29  C30  C31     0.00   0.0  0
 N3C  CONST_13  C20   C25  C24  C23     0.00   0.0  0
 N3C  CONST_14  C20   C21  C22  C23     0.00   0.0  0
 N3C  CONST_15  C25   C24  C23  C22     0.00   0.0  0
 N3C  CONST_16  C25   C20  C21  C22     0.00   0.0  0
 N3C  CONST_17  C24   C23  C22  C21     0.00   0.0  0
 N3C  CONST_18  C24   C25  C20  C21     0.00   0.0  0
 N3C  CONST_19  C9    C8   C7   C12     0.00   0.0  0
 N3C  CONST_22  C9    C10  C11  C12     0.00   0.0  0
 N3C  CONST_23  C8    C7   C12  C11     0.00   0.0  0
 N3C  CONST_24  C4    C7   C12  C11   180.00   0.0  0
 N3C  CONST_25  C8    C9   C10  C11     0.00   0.0  0
 N3C  CONST_26  C7    C12  C11  C10     0.00   0.0  0
 N3C  CONST_27  C7    C8   C9   C10     0.00   0.0  0
 N3C  CONST_28  C4    C7   C8   C9    180.00   0.0  0
 N3C  CONST_31  C6    C5   C4   C7    180.00   0.0  0
 N3C  CONST_32  C2    C3   C4   C7    180.00   0.0  0
 N3C  CONST_33  C1    C6   C5   C4      0.00   0.0  0
 N3C  CONST_34  C1    C2   C3   C4      0.00   0.0  0
 N3C  CONST_35  C6    C5   C4   C3      0.00   0.0  0
 N3C  CONST_36  C6    C1   C2   C3      0.00   0.0  0
 N3C  CONST_37  C5    C4   C3   C2      0.00   0.0  0
 N3C  CONST_38  C5    C6   C1   C2      0.00   0.0  0
 N3C  CONST_39  N17   C20  C21  C22   180.00   0.0  0
 N3C  CONST_40  N17   C20  C25  C24   180.00   0.0  0
 N3C  CONST_41  C29   C34  C33  N33   180.00   0.0  0
 N3C  CONST_42  C31   C32  C33  N33   180.00   0.0  0
 N3C  CONST_43  S28   C29  C34  C33   180.00   0.0  0
 N3C  CONST_44  C34   C33  C32  N35   180.00   0.0  0
 N3C  CONST_45  C30   C31  C32  N35   180.00   0.0  0
 N3C  CONST_46  C45   C44  C43  S42   180.00   0.0  0
 N3C  CONST_47  C47   C48  C43  S42   180.00   0.0  0
 N3C  CONST_48  S28   C29  C30  C31   180.00   0.0  0
 N3C  CONST_49  C25   C24  C23  C26   180.00   0.0  0
 N3C  CONST_50  C21   C22  C23  C26   180.00   0.0  0
 N3C  CONST_51  C8    C7   C12  C13   180.00   0.0  0
 N3C  CONST_52  C4    C7   C12  C13     0.00   0.0  0
 N3C  CONST_53  C10   C11  C12  C13   180.00   0.0  0
 N3C  CONST_54  CL1   C1   C2   C3    180.00   0.0  0
 N3C  CONST_55  CL1   C1   C6   C5    180.00   0.0  0
 N3C  CONST_56  H31   C31  C32  C33   180.00   0.0  0
 N3C  CONST_57  H34   C34  C33  C32   180.00   0.0  0
 N3C  CONST_58  H30   C30  C31  C32   180.00   0.0  0
 N3C  CONST_59  H45   C45  C44  C43   180.00   0.0  0
 N3C  CONST_60  H47   C47  C48  C43   180.00   0.0  0
 N3C  CONST_61  H44   C44  C43  C48   180.00   0.0  0
 N3C  CONST_62  H46   C46  C47  C48   180.00   0.0  0
 N3C  CONST_63  H48   C48  C47  C46   180.00   0.0  0
 N3C  CONST_64  H25   C25  C24  C23   180.00   0.0  0
 N3C  CONST_65  H21   C21  C22  C23   180.00   0.0  0
 N3C  CONST_66  H24   C24  C23  C22   180.00   0.0  0
 N3C  CONST_67  H22   C22  C23  C24   180.00   0.0  0
 N3C  CONST_68  H8    C8   C7   C12   180.00   0.0  0
 N3C  CONST_69  H10   C10  C11  C12   180.00   0.0  0
 N3C  CONST_70  H9    C9   C10  C11   180.00   0.0  0
 N3C  CONST_71  H11   C11  C10  C9    180.00   0.0  0
 N3C  CONST_72  H5    C5   C4   C7      0.00   0.0  0
 N3C  CONST_73  H3    C3   C4   C7      0.00   0.0  0
 N3C  CONST_74  H6    C6   C5   C4    180.00   0.0  0
 N3C  CONST_75  H2    C2   C3   C4    180.00   0.0  0
 N3C  CONST_76  C34   C33  N33  O34     0.00   0.0  0
 N3C  CONST_77  C32   C33  N33  O34   180.00   0.0  0
 N3C  CONST_78  C34   C33  N33  O33   180.00   0.0  0
 N3C  CONST_79  C32   C33  N33  O33     0.00   0.0  0
 N3C  CONST_80  C36   N35  C32  C33   180.00   0.0  0
 N3C  CONST_81  C31   C32  N35  C36     0.00   0.0  0
 N3C  CONST_82  HN35  N35  C32  C33     0.00   0.0  0
 N3C  CONST_83  C23   C26  N27  S28   180.00   0.0  0
 N3C  CONST_84  HN27  N27  C26  C23     0.00   0.0  0
 N3C  CONST_85  O26   C26  N27  S28     0.00   0.0  0
 N3C  Var_01    C18   N17  C20  C21  -179.01  30.0  2
 N3C  Var_02    C19   C18  N17  C20  -157.03  30.0  1
 N3C  Var_03    C15   C16  N17  C20   155.90  30.0  1
 N3C  Var_04    N14   C19  C18  N17   -54.17  30.0  1
 N3C  Var_05    N14   C15  C16  N17    56.11  30.0  1
 N3C  Var_06    C19   N14  C15  C16   -60.40  30.0  1
 N3C  Var_07    C18   C19  N14  C15    59.78  30.0  1
 N3C  Var_08    C12   C13  N14  C15  -158.80  30.0  3
 N3C  Var_09    C7    C12  C13  N14    48.97  30.0  2
 N3C  Var_10    C44   C43  S42  C41   165.02  30.0  2
 N3C  Var_11    O29   S28  C29  C30   -33.59  30.0  2
 N3C  Var_12    C24   C23  C26  N27  -173.89  30.0  2
 N3C  Var_13    C26   N27  S28  C29    60.92  30.0  3
 N3C  Var_14    H411  C41  S42  C43    71.36  30.0  1
 N3C  Var_15    N39   C38  C37  C36   170.81  30.0  3
 N3C  Var_16    C40   N39  C38  C37    64.83  30.0  3
 N3C  Var_17    H401  C40  N39  C38    58.96  30.0  3
 N3C  Var_18    H391  C39  N39  C38    58.18  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
 N3C  chir_01  C36  N35  C37  C41  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
 N3C  plan-1  N33   0.020
 N3C  plan-1  C33   0.020
 N3C  plan-1  C32   0.020
 N3C  plan-1  N35   0.020
 N3C  plan-1  C31   0.020
 N3C  plan-1  C30   0.020
 N3C  plan-1  C34   0.020
 N3C  plan-1  C29   0.020
 N3C  plan-1  S28   0.020
 N3C  plan-1  H31   0.020
 N3C  plan-1  H30   0.020
 N3C  plan-1  H34   0.020
 N3C  plan-2  S42   0.020
 N3C  plan-2  C43   0.020
 N3C  plan-2  C48   0.020
 N3C  plan-2  C47   0.020
 N3C  plan-2  C46   0.020
 N3C  plan-2  C45   0.020
 N3C  plan-2  C44   0.020
 N3C  plan-2  H48   0.020
 N3C  plan-2  H47   0.020
 N3C  plan-2  H46   0.020
 N3C  plan-2  H45   0.020
 N3C  plan-2  H44   0.020
 N3C  plan-3  C26   0.020
 N3C  plan-3  C23   0.020
 N3C  plan-3  C22   0.020
 N3C  plan-3  C21   0.020
 N3C  plan-3  C24   0.020
 N3C  plan-3  C25   0.020
 N3C  plan-3  C20   0.020
 N3C  plan-3  N17   0.020
 N3C  plan-3  H22   0.020
 N3C  plan-3  H21   0.020
 N3C  plan-3  H24   0.020
 N3C  plan-3  H25   0.020
 N3C  plan-4  C13   0.020
 N3C  plan-4  C12   0.020
 N3C  plan-4  C11   0.020
 N3C  plan-4  C10   0.020
 N3C  plan-4  C9    0.020
 N3C  plan-4  C8    0.020
 N3C  plan-4  C7    0.020
 N3C  plan-4  C4    0.020
 N3C  plan-4  H11   0.020
 N3C  plan-4  H10   0.020
 N3C  plan-4  H9    0.020
 N3C  plan-4  H8    0.020
 N3C  plan-5  C7    0.020
 N3C  plan-5  C4    0.020
 N3C  plan-5  C3    0.020
 N3C  plan-5  C2    0.020
 N3C  plan-5  C5    0.020
 N3C  plan-5  C6    0.020
 N3C  plan-5  C1    0.020
 N3C  plan-5  CL1   0.020
 N3C  plan-5  H3    0.020
 N3C  plan-5  H2    0.020
 N3C  plan-5  H5    0.020
 N3C  plan-5  H6    0.020
 N3C  plan-6  O34   0.020
 N3C  plan-6  N33   0.020
 N3C  plan-6  O33   0.020
 N3C  plan-6  C33   0.020
 N3C  plan-7  C32   0.020
 N3C  plan-7  N35   0.020
 N3C  plan-7  C36   0.020
 N3C  plan-7  HN35  0.020
 N3C  plan-8  S28   0.020
 N3C  plan-8  N27   0.020
 N3C  plan-8  C26   0.020
 N3C  plan-8  O26   0.020
 N3C  plan-8  C23   0.020
 N3C  plan-8  HN27  0.020

