# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 16:10:27 2020
#   Inital geometry file: a 252 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O
#
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
 NWT  NWT  'None                     '  ligand  107  55  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NWT
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
 NWT  C8   C  CH1   0  -0.217   -2.8451   0.5470   0.6710
 NWT  C5   C  C1    0  -0.134   -7.3772  -1.2394   0.8110
 NWT  C6   C  C1    0  -0.401   -6.3375  -0.5857   1.3242
 NWT  N6   N  NT    0  -0.476    2.7231   2.1095   2.0179
 NWT  N1   N  NH1   0  -0.653   -4.1057   0.2132   1.2646
 NWT  C2   C  CH2   0  -0.420  -11.1445  -0.4125   0.8345
 NWT  N3   N  NT    0  -0.477    3.5323  -3.4929   0.3536
 NWT  C4   C  CH2   0  -0.491   -8.7678  -1.1603   1.3381
 NWT  C1   C  CH3   0  -0.663  -12.0977   0.1769  -0.1957
 NWT  C3   C  CH2   0  -0.415   -9.7226  -0.5528   0.3066
 NWT  C7   C  C     0   0.565   -5.0018  -0.6221   0.6889
 NWT  O1   O  O     0  -0.487   -4.7319  -1.3295  -0.2711
 NWT  C9   C  CH2   0  -0.527   -2.9279   1.8834  -0.1079
 NWT  C10  C  CR6   0   0.164   -4.0210   1.8248  -1.1328
 NWT  C11  C  CR16  0  -0.474   -5.3131   2.2192  -0.8006
 NWT  C12  C  CR6   0   0.564   -6.3228   2.0509  -1.7273
 NWT  F1   F  F     0  -0.310   -7.5694   2.4173  -1.3974
 NWT  C13  C  CR16  0  -0.572   -6.1060   1.5207  -2.9835
 NWT  C14  C  CR6   0   0.557   -4.8072   1.1563  -3.2849
 NWT  F2   F  F     0  -0.311   -4.5574   0.6451  -4.4988
 NWT  C15  C  CR16  0  -0.463   -3.7641   1.2930  -2.3929
 NWT  C16  C  C     0   0.568   -1.7700   0.6453   1.7496
 NWT  O2   O  O     0  -0.477   -2.0471   0.7524   2.9329
 NWT  N2   N  NH1   0  -0.636   -0.5161   0.6467   1.2757
 NWT  C17  C  CH1   0  -0.269    0.6406   0.8219   2.1111
 NWT  C18  C  CH2   0  -0.167    1.1467  -0.5074   2.6605
 NWT  O3   O  O2    0  -0.436    1.3585  -1.4001   1.5673
 NWT  C19  C  C     0   0.625    1.9127  -2.5665   1.8572
 NWT  O4   O  O     0  -0.444    2.2688  -2.8757   2.9665
 NWT  C20  C  CH1   0  -0.205    2.1008  -3.4712   0.6463
 NWT  C21  C  CH2   0  -0.467    1.7508  -4.9371   0.9546
 NWT  C22  C  CH1   0  -0.265    2.9267  -5.7410   0.3929
 NWT  C23  C  CH3   0  -0.662    2.7657  -6.0483  -1.0909
 NWT  C24  C  CH2   0  -0.307    4.0995  -4.8001   0.6581
 NWT  C25  C  C     0   0.570    4.0652  -2.5216  -0.4240
 NWT  O5   O  O     0  -0.458    3.3585  -1.7152  -0.9989
 NWT  C26  C  CH1   0  -0.184    5.6061  -2.4412  -0.5310
 NWT  C27  C  CH3   0  -0.691    6.2732  -2.5106   0.8384
 NWT  N4   N  NH1   0  -0.639    5.8959  -1.2366  -1.2916
 NWT  C28  C  C     0   0.558    6.3584  -0.0559  -0.8025
 NWT  O6   O  O     0  -0.477    7.2214   0.0770   0.0432
 NWT  C29  C  CH1   0  -0.154    5.7934   1.1653  -1.5392
 NWT  C30  C  CH2   0  -0.484    6.8653   1.7742  -2.4359
 NWT  C31  C  CH2   0  -0.436    6.3349   2.9760  -3.2173
 NWT  C32  C  CH2   0  -0.453    5.4232   3.8541  -2.3452
 NWT  C33  C  CH2   0  -0.315    5.6175   3.5554  -0.8672
 NWT  N5   N  NT    0  -0.486    5.3048   2.1606  -0.5875
 NWT  C34  C  C     0   0.601    4.5152   1.7212   0.4165
 NWT  O7   O  O     0  -0.451    4.3626   0.5344   0.6398
 NWT  C35  C  CH1   0  -0.198    3.8243   2.7467   1.3142
 NWT  C36  C  CH2   0  -0.475    4.7558   3.2296   2.4403
 NWT  C37  C  CH2   0  -0.461    3.8432   3.3086   3.6582
 NWT  C38  C  CH2   0  -0.300    2.9250   2.1134   3.4606
 NWT  C39  C  C     0   0.594    1.7054   1.5853   1.3196
 NWT  O8   O  O     0  -0.482    1.6065   1.7205   0.1099
 NWT  H1   H  HCH1  0   0.299   -2.5846  -0.2487  -0.0295
 NWT  H2   H  H     0   0.254   -7.2279  -1.8461  -0.0780
 NWT  H5   H  H     0   0.258   -6.4676   0.0403   2.2018
 NWT  H6   H  HNH1  0   0.397   -4.4082   0.7739   2.0460
 NWT  H7   H  HCH2  0   0.215  -11.1362   0.2177   1.7290
 NWT  H8   H  HCH2  0   0.215  -11.5106  -1.3923   1.1559
 NWT  H9   H  HCH2  0   0.242   -9.1179  -2.1661   1.5937
 NWT  H10  H  HCH2  0   0.235   -8.7873  -0.5703   2.2583
 NWT  H11  H  HCH3  0   0.228  -13.1043   0.2866   0.2092
 NWT  H12  H  HCH3  0   0.217  -11.7641   1.1633  -0.5231
 NWT  H13  H  HCH3  0   0.217  -12.1653  -0.4583  -1.0808
 NWT  H14  H  HCH2  0   0.219   -9.7264  -1.1763  -0.5935
 NWT  H15  H  HCH2  0   0.221   -9.3445   0.4271  -0.0013
 NWT  H16  H  HCH2  0   0.275   -3.1099   2.6958   0.5992
 NWT  H17  H  HCH2  0   0.272   -1.9684   2.0858  -0.5871
 NWT  H18  H  HCR6  0   0.277   -5.5359   2.6428   0.1702
 NWT  H19  H  HCR6  0   0.301   -6.9102   1.4014  -3.6972
 NWT  H20  H  HCR6  0   0.275   -2.7658   0.9801  -2.6720
 NWT  H21  H  HNH1  0   0.406   -0.3538   0.5530   0.2843
 NWT  H22  H  HCH1  0   0.307    0.3472   1.4187   2.9790
 NWT  H23  H  HCH2  0   0.256    2.0655  -0.3713   3.2310
 NWT  H24  H  HCH2  0   0.263    0.3961  -0.9259   3.3342
 NWT  H25  H  HCH1  0   0.285    1.5417  -3.0934  -0.2093
 NWT  H26  H  HCH2  0   0.260    1.6665  -5.0983   2.0291
 NWT  H27  H  HCH2  0   0.263    0.7981  -5.2144   0.5044
 NWT  H28  H  HCH1  0   0.257    3.0587  -6.6731   0.9455
 NWT  H29  H  HCH3  0   0.227    2.6577  -5.1385  -1.6851
 NWT  H30  H  HCH3  0   0.234    3.6291  -6.5934  -1.4748
 NWT  H31  H  HCH3  0   0.236    1.8815  -6.6626  -1.2652
 NWT  H32  H  HCH2  0   0.265    4.9594  -5.0187   0.0255
 NWT  H33  H  HCH2  0   0.256    4.4206  -4.8607   1.7016
 NWT  H34  H  HCH1  0   0.271    5.9483  -3.3033  -1.1166
 NWT  H35  H  HCH3  0   0.253    6.0911  -3.4824   1.2888
 NWT  H36  H  HCH3  0   0.251    7.3497  -2.3936   0.7510
 NWT  H37  H  HCH3  0   0.243    5.8914  -1.7488   1.5134
 NWT  H38  H  HNH1  0   0.387    5.1837  -1.1002  -1.9930
 NWT  H39  H  HCH1  0   0.257    4.9500   0.8490  -2.1652
 NWT  H40  H  HCH2  0   0.244    7.7203   2.0650  -1.8213
 NWT  H41  H  HCH2  0   0.261    7.2264   1.0068  -3.1230
 NWT  H42  H  HCH2  0   0.240    7.1825   3.5523  -3.5908
 NWT  H43  H  HCH2  0   0.235    5.7853   2.6315  -4.0951
 NWT  H44  H  HCH2  0   0.247    5.6132   4.9134  -2.5226
 NWT  H45  H  HCH2  0   0.236    4.3736   3.6800  -2.5935
 NWT  H46  H  HCH2  0   0.246    6.6436   3.7773  -0.5592
 NWT  H47  H  HCH2  0   0.269    4.9748   4.2037  -0.2791
 NWT  H48  H  HCH1  0   0.285    3.4392   3.5910   0.7374
 NWT  H49  H  HCH2  0   0.253    5.5473   2.4978   2.6162
 NWT  H50  H  HCH2  0   0.266    5.2310   4.1778   2.1941
 NWT  H51  H  HCH2  0   0.260    4.3880   3.2603   4.5999
 NWT  H52  H  HCH2  0   0.248    3.2629   4.2333   3.6478
 NWT  H53  H  HCH2  0   0.268    1.9858   2.2109   4.0040
 NWT  H54  H  HCH2  0   0.248    3.4179   1.1947   3.7922

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
 NWT  F1   C12  single    1.341  0.020  1.341
 NWT  C13  C12  aromatic  1.381  0.020  1.381
 NWT  C13  C14  aromatic  1.382  0.020  1.382
 NWT  C12  C11  aromatic  1.381  0.020  1.381
 NWT  F2   C14  single    1.341  0.020  1.341
 NWT  C14  C15  aromatic  1.379  0.020  1.379
 NWT  C11  C10  aromatic  1.391  0.020  1.391
 NWT  C15  C10  aromatic  1.392  0.020  1.392
 NWT  C10  C9   single    1.500  0.020  1.500
 NWT  C9   C8   single    1.549  0.020  1.549
 NWT  C27  C26  single    1.525  0.020  1.525
 NWT  C8   N1   single    1.433  0.020  1.433
 NWT  C8   C16  single    1.526  0.020  1.526
 NWT  O5   C25  double    1.217  0.020  1.217
 NWT  N1   C7   single    1.354  0.020  1.354
 NWT  O2   C16  double    1.220  0.020  1.220
 NWT  C16  N2   single    1.341  0.020  1.341
 NWT  C26  C25  single    1.547  0.020  1.547
 NWT  C26  N4   single    1.454  0.020  1.454
 NWT  C33  C32  single    1.520  0.020  1.520
 NWT  C33  N5   single    1.456  0.020  1.456
 NWT  C32  C31  single    1.537  0.020  1.537
 NWT  C7   C6   single    1.479  0.020  1.479
 NWT  C7   O1   double    1.223  0.020  1.223
 NWT  C25  N3   single    1.354  0.020  1.354
 NWT  C6   C5   double    1.331  0.020  1.331
 NWT  N4   C28  single    1.359  0.020  1.359
 NWT  C31  C30  single    1.528  0.020  1.528
 NWT  N2   C17  single    1.438  0.020  1.438
 NWT  O7   C34  double    1.217  0.020  1.217
 NWT  C5   C4   single    1.489  0.020  1.489
 NWT  C4   C3   single    1.531  0.020  1.531
 NWT  N3   C24  single    1.457  0.020  1.457
 NWT  N3   C20  single    1.461  0.020  1.461
 NWT  N5   C34  single    1.351  0.020  1.351
 NWT  N5   C29  single    1.461  0.020  1.461
 NWT  C28  O6   double    1.216  0.020  1.216
 NWT  C28  C29  single    1.534  0.020  1.534
 NWT  C24  C22  single    1.527  0.020  1.527
 NWT  C34  C35  single    1.528  0.020  1.528
 NWT  C29  C30  single    1.524  0.020  1.524
 NWT  C17  C39  single    1.531  0.020  1.531
 NWT  C17  C18  single    1.525  0.020  1.525
 NWT  C3   C2   single    1.523  0.020  1.523
 NWT  C2   C1   single    1.522  0.020  1.522
 NWT  C20  C19  single    1.523  0.020  1.523
 NWT  C20  C21  single    1.538  0.020  1.538
 NWT  C22  C23  single    1.524  0.020  1.524
 NWT  C22  C21  single    1.531  0.020  1.531
 NWT  C19  O3   single    1.324  0.020  1.324
 NWT  C19  O4   double    1.205  0.020  1.205
 NWT  C39  O8   double    1.221  0.020  1.221
 NWT  C39  N6   single    1.341  0.020  1.341
 NWT  O3   C18  single    1.427  0.020  1.427
 NWT  C35  N6   single    1.454  0.020  1.454
 NWT  C35  C36  single    1.539  0.020  1.539
 NWT  N6   C38  single    1.457  0.020  1.457
 NWT  C36  C37  single    1.524  0.020  1.524
 NWT  C38  C37  single    1.520  0.020  1.520
 NWT  C8   H1   single    0.970  0.020  1.090
 NWT  C5   H2   single    0.930  0.020  1.080
 NWT  C6   H5   single    0.930  0.020  1.080
 NWT  N1   H6   single    0.860  0.020  1.020
 NWT  C2   H7   single    0.970  0.020  1.090
 NWT  C2   H8   single    0.970  0.020  1.090
 NWT  C4   H9   single    0.970  0.020  1.090
 NWT  C4   H10  single    0.970  0.020  1.090
 NWT  C1   H11  single    0.970  0.020  1.090
 NWT  C1   H12  single    0.970  0.020  1.090
 NWT  C1   H13  single    0.970  0.020  1.090
 NWT  C3   H14  single    0.970  0.020  1.090
 NWT  C3   H15  single    0.970  0.020  1.090
 NWT  C9   H16  single    0.970  0.020  1.090
 NWT  C9   H17  single    0.970  0.020  1.090
 NWT  C11  H18  single    0.930  0.020  1.080
 NWT  C13  H19  single    0.930  0.020  1.080
 NWT  C15  H20  single    0.930  0.020  1.080
 NWT  N2   H21  single    0.860  0.020  1.020
 NWT  C17  H22  single    0.970  0.020  1.090
 NWT  C18  H23  single    0.970  0.020  1.090
 NWT  C18  H24  single    0.970  0.020  1.090
 NWT  C20  H25  single    0.970  0.020  1.090
 NWT  C21  H26  single    0.970  0.020  1.090
 NWT  C21  H27  single    0.970  0.020  1.090
 NWT  C22  H28  single    0.970  0.020  1.090
 NWT  C23  H29  single    0.970  0.020  1.090
 NWT  C23  H30  single    0.970  0.020  1.090
 NWT  C23  H31  single    0.970  0.020  1.090
 NWT  C24  H32  single    0.970  0.020  1.090
 NWT  C24  H33  single    0.970  0.020  1.090
 NWT  C26  H34  single    0.970  0.020  1.090
 NWT  C27  H35  single    0.970  0.020  1.090
 NWT  C27  H36  single    0.970  0.020  1.090
 NWT  C27  H37  single    0.970  0.020  1.090
 NWT  N4   H38  single    0.890  0.020  1.040
 NWT  C29  H39  single    0.970  0.020  1.090
 NWT  C30  H40  single    0.970  0.020  1.090
 NWT  C30  H41  single    0.970  0.020  1.090
 NWT  C31  H42  single    0.970  0.020  1.090
 NWT  C31  H43  single    0.970  0.020  1.090
 NWT  C32  H44  single    0.970  0.020  1.090
 NWT  C32  H45  single    0.970  0.020  1.090
 NWT  C33  H46  single    0.970  0.020  1.090
 NWT  C33  H47  single    0.970  0.020  1.090
 NWT  C35  H48  single    0.970  0.020  1.090
 NWT  C36  H49  single    0.970  0.020  1.090
 NWT  C36  H50  single    0.970  0.020  1.090
 NWT  C37  H51  single    0.970  0.020  1.090
 NWT  C37  H52  single    0.970  0.020  1.090
 NWT  C38  H53  single    0.970  0.020  1.090
 NWT  C38  H54  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
 NWT  H1   C8   C16  109.41  3.000
 NWT  H1   C8   C9   108.60  3.000
 NWT  C16  C8   C9   109.72  3.000
 NWT  H1   C8   N1   107.82  3.000
 NWT  C16  C8   N1   110.00  3.000
 NWT  C9   C8   N1   111.24  3.000
 NWT  H2   C5   C4   116.59  3.000
 NWT  H2   C5   C6   118.84  3.000
 NWT  C4   C5   C6   124.53  3.000
 NWT  H5   C6   C7   118.00  3.000
 NWT  H5   C6   C5   120.07  3.000
 NWT  C7   C6   C5   121.84  3.000
 NWT  C39  N6   C38  128.46  3.000
 NWT  C38  N6   C35  111.91  3.000
 NWT  C39  N6   C35  119.61  3.000
 NWT  H6   N1   C7   118.31  3.000
 NWT  H6   N1   C8   117.10  3.000
 NWT  C7   N1   C8   123.37  3.000
 NWT  H8   C2   H7   106.16  3.000
 NWT  H8   C2   C3   109.37  3.000
 NWT  H7   C2   C3   109.22  3.000
 NWT  H8   C2   C1   109.63  3.000
 NWT  H7   C2   C1   109.57  3.000
 NWT  C3   C2   C1   112.68  3.000
 NWT  C25  N3   C24  127.63  3.000
 NWT  C24  N3   C20  110.66  3.000
 NWT  C25  N3   C20  119.35  3.000
 NWT  H10  C4   H9   107.06  3.000
 NWT  H10  C4   C3   109.99  3.000
 NWT  H9   C4   C3   108.80  3.000
 NWT  H10  C4   C5   110.07  3.000
 NWT  H9   C4   C5   109.41  3.000
 NWT  C3   C4   C5   111.40  3.000
 NWT  H13  C1   H12  107.56  3.000
 NWT  H13  C1   H11  107.61  3.000
 NWT  H12  C1   H11  107.61  3.000
 NWT  H13  C1   C2   111.24  3.000
 NWT  H12  C1   C2   111.19  3.000
 NWT  H11  C1   C2   111.45  3.000
 NWT  H15  C3   H14  106.25  3.000
 NWT  H15  C3   C4   109.22  3.000
 NWT  H14  C3   C4   109.27  3.000
 NWT  H15  C3   C2   109.73  3.000
 NWT  H14  C3   C2   109.52  3.000
 NWT  C4   C3   C2   112.65  3.000
 NWT  O1   C7   N1   123.01  3.000
 NWT  O1   C7   C6   123.42  3.000
 NWT  N1   C7   C6   113.57  3.000
 NWT  H17  C9   H16  107.03  3.000
 NWT  H17  C9   C10  110.36  3.000
 NWT  H16  C9   C10  110.49  3.000
 NWT  H17  C9   C8   109.50  3.000
 NWT  H16  C9   C8   108.97  3.000
 NWT  C10  C9   C8   110.42  3.000
 NWT  C15  C10  C11  119.74  3.000
 NWT  C15  C10  C9   119.95  3.000
 NWT  C11  C10  C9   120.18  3.000
 NWT  H18  C11  C12  119.95  3.000
 NWT  H18  C11  C10  121.08  3.000
 NWT  C12  C11  C10  118.97  3.000
 NWT  C13  C12  F1   118.35  3.000
 NWT  C13  C12  C11  122.86  3.000
 NWT  F1   C12  C11  118.78  3.000
 NWT  H19  C13  C14  121.71  3.000
 NWT  H19  C13  C12  121.73  3.000
 NWT  C14  C13  C12  116.56  3.000
 NWT  C15  C14  F2   118.84  3.000
 NWT  C15  C14  C13  122.93  3.000
 NWT  F2   C14  C13  118.23  3.000
 NWT  H20  C15  C14  120.13  3.000
 NWT  H20  C15  C10  120.93  3.000
 NWT  C14  C15  C10  118.93  3.000
 NWT  N2   C16  O2   123.73  3.000
 NWT  N2   C16  C8   114.15  3.000
 NWT  O2   C16  C8   122.08  3.000
 NWT  H21  N2   C17  116.93  3.000
 NWT  H21  N2   C16  119.86  3.000
 NWT  C17  N2   C16  123.19  3.000
 NWT  H22  C17  C39  108.96  3.000
 NWT  H22  C17  C18  106.19  3.000
 NWT  C39  C17  C18  112.97  3.000
 NWT  H22  C17  N2   108.17  3.000
 NWT  C18  C17  N2   111.73  3.000
 NWT  C39  C17  N2   108.66  3.000
 NWT  H24  C18  H23  107.73  3.000
 NWT  H24  C18  O3   109.57  3.000
 NWT  H23  C18  O3   110.73  3.000
 NWT  H24  C18  C17  109.16  3.000
 NWT  H23  C18  C17  111.06  3.000
 NWT  O3   C18  C17  108.57  3.000
 NWT  C19  O3   C18  116.46  3.000
 NWT  C20  C19  O4   122.87  3.000
 NWT  O4   C19  O3   123.46  3.000
 NWT  C20  C19  O3   113.64  3.000
 NWT  H25  C20  C21  111.77  3.000
 NWT  H25  C20  C19  110.79  3.000
 NWT  C21  C20  C19  112.24  3.000
 NWT  H25  C20  N3   110.52  3.000
 NWT  C21  C20  N3   104.41  3.000
 NWT  C19  C20  N3   106.80  3.000
 NWT  H27  C21  H26  107.59  3.000
 NWT  H27  C21  C22  112.72  3.000
 NWT  H26  C21  C22  110.08  3.000
 NWT  H27  C21  C20  111.02  3.000
 NWT  H26  C21  C20  110.86  3.000
 NWT  C22  C21  C20  104.60  3.000
 NWT  H28  C22  C24  110.21  3.000
 NWT  H28  C22  C23  109.48  3.000
 NWT  C24  C22  C23  112.00  3.000
 NWT  H28  C22  C21  110.82  3.000
 NWT  C23  C22  C21  112.45  3.000
 NWT  C24  C22  C21  101.69  3.000
 NWT  H31  C23  H30  107.70  3.000
 NWT  H31  C23  H29  107.59  3.000
 NWT  H30  C23  H29  107.64  3.000
 NWT  H31  C23  C22  110.79  3.000
 NWT  H30  C23  C22  111.08  3.000
 NWT  H29  C23  C22  111.85  3.000
 NWT  H33  C24  H32  108.13  3.000
 NWT  H33  C24  C22  110.93  3.000
 NWT  H32  C24  C22  112.44  3.000
 NWT  H33  C24  N3   111.31  3.000
 NWT  H32  C24  N3   111.46  3.000
 NWT  C22  C24  N3   102.57  3.000
 NWT  C26  C25  O5   120.77  3.000
 NWT  C26  C25  N3   117.98  3.000
 NWT  O5   C25  N3   121.23  3.000
 NWT  H34  C26  N4   108.04  3.000
 NWT  H34  C26  C27  107.89  3.000
 NWT  N4   C26  C27  114.86  3.000
 NWT  H34  C26  C25  107.87  3.000
 NWT  N4   C26  C25  106.13  3.000
 NWT  C27  C26  C25  111.80  3.000
 NWT  H37  C27  H36  108.81  3.000
 NWT  H37  C27  H35  108.10  3.000
 NWT  H36  C27  H35  107.20  3.000
 NWT  H37  C27  C26  111.84  3.000
 NWT  H36  C27  C26  110.88  3.000
 NWT  H35  C27  C26  109.86  3.000
 NWT  H38  N4   C28  111.90  3.000
 NWT  H38  N4   C26  109.57  3.000
 NWT  C28  N4   C26  126.82  3.000
 NWT  C29  C28  O6   120.57  3.000
 NWT  C29  C28  N4   113.17  3.000
 NWT  O6   C28  N4   125.94  3.000
 NWT  H39  C29  N5   108.12  3.000
 NWT  H39  C29  C30  108.67  3.000
 NWT  N5   C29  C30  110.25  3.000
 NWT  H39  C29  C28  109.13  3.000
 NWT  C30  C29  C28  109.97  3.000
 NWT  N5   C29  C28  110.65  3.000
 NWT  H41  C30  H40  106.40  3.000
 NWT  H41  C30  C31  110.23  3.000
 NWT  H40  C30  C31  110.48  3.000
 NWT  H41  C30  C29  108.79  3.000
 NWT  H40  C30  C29  109.01  3.000
 NWT  C31  C30  C29  111.77  3.000
 NWT  H43  C31  H42  106.42  3.000
 NWT  H43  C31  C32  109.75  3.000
 NWT  H42  C31  C32  110.69  3.000
 NWT  H43  C31  C30  109.74  3.000
 NWT  H42  C31  C30  108.71  3.000
 NWT  C32  C31  C30  111.40  3.000
 NWT  H45  C32  H44  106.57  3.000
 NWT  H45  C32  C33  108.20  3.000
 NWT  H44  C32  C33  109.07  3.000
 NWT  H45  C32  C31  110.47  3.000
 NWT  H44  C32  C31  111.05  3.000
 NWT  C33  C32  C31  111.31  3.000
 NWT  H47  C33  H46  106.35  3.000
 NWT  H47  C33  N5   109.92  3.000
 NWT  H46  C33  N5   109.97  3.000
 NWT  H47  C33  C32  109.48  3.000
 NWT  H46  C33  C32  110.71  3.000
 NWT  N5   C33  C32  110.33  3.000
 NWT  C34  N5   C33  125.43  3.000
 NWT  C34  N5   C29  117.25  3.000
 NWT  C33  N5   C29  117.10  3.000
 NWT  C35  C34  O7   119.34  3.000
 NWT  C35  C34  N5   118.86  3.000
 NWT  O7   C34  N5   121.79  3.000
 NWT  H48  C35  C36  110.92  3.000
 NWT  H48  C35  C34  111.58  3.000
 NWT  C36  C35  C34  111.52  3.000
 NWT  H48  C35  N6   109.10  3.000
 NWT  C36  C35  N6   103.99  3.000
 NWT  C34  C35  N6   109.43  3.000
 NWT  H50  C36  H49  107.67  3.000
 NWT  H50  C36  C37  113.39  3.000
 NWT  H49  C36  C37  109.88  3.000
 NWT  H50  C36  C35  111.83  3.000
 NWT  H49  C36  C35  110.25  3.000
 NWT  C37  C36  C35  103.80  3.000
 NWT  H52  C37  H51  108.16  3.000
 NWT  H52  C37  C38  110.10  3.000
 NWT  H51  C37  C38  112.32  3.000
 NWT  H52  C37  C36  110.77  3.000
 NWT  H51  C37  C36  112.90  3.000
 NWT  C38  C37  C36  102.54  3.000
 NWT  H54  C38  H53  108.20  3.000
 NWT  H54  C38  C37  110.41  3.000
 NWT  H53  C38  C37  112.68  3.000
 NWT  H54  C38  N6   111.12  3.000
 NWT  H53  C38  N6   112.00  3.000
 NWT  C37  C38  N6   102.39  3.000
 NWT  O8   C39  C17  120.74  3.000
 NWT  O8   C39  N6   122.28  3.000
 NWT  C17  C39  N6   116.97  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
 NWT  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 NWT  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 NWT  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 NWT  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 NWT  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 NWT  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 NWT  CONST_07  C35  N6   C39  C17   180.00   0.0  0
 NWT  CONST_08  C38  N6   C39  C17     0.00   0.0  0
 NWT  CONST_09  C26  C25  N3   C20   180.00   0.0  0
 NWT  CONST_12  C35  C34  N5   C29   180.00   0.0  0
 NWT  CONST_13  C35  C34  N5   C33     0.00   0.0  0
 NWT  CONST_14  C12  C11  C10  C9    180.00   0.0  0
 NWT  CONST_15  C14  C15  C10  C9    180.00   0.0  0
 NWT  CONST_16  F1   C12  C11  C10   180.00   0.0  0
 NWT  CONST_17  F2   C14  C15  C10   180.00   0.0  0
 NWT  CONST_18  F2   C14  C13  C12   180.00   0.0  0
 NWT  CONST_19  C14  C13  C12  F1    180.00   0.0  0
 NWT  CONST_20  O5   C25  N3   C20     0.00   0.0  0
 NWT  CONST_23  O7   C34  N5   C29     0.00   0.0  0
 NWT  CONST_24  O7   C34  N5   C33   180.00   0.0  0
 NWT  CONST_25  O8   C39  N6   C35     0.00   0.0  0
 NWT  CONST_26  O8   C39  N6   C38   180.00   0.0  0
 NWT  CONST_27  H19  C13  C12  C11   180.00   0.0  0
 NWT  CONST_28  H20  C15  C10  C11   180.00   0.0  0
 NWT  CONST_29  H18  C11  C12  C13   180.00   0.0  0
 NWT  CONST_30  H38  N4   C28  C29     0.00   0.0  0
 NWT  CONST_31  C17  N2   C16  C8    180.00   0.0  0
 NWT  CONST_32  C17  N2   C16  O2      0.00   0.0  0
 NWT  CONST_33  C6   C7   N1   C8    180.00   0.0  0
 NWT  CONST_34  O1   C7   N1   C8      0.00   0.0  0
 NWT  CONST_35  H21  N2   C16  C8      0.00   0.0  0
 NWT  CONST_36  H6   N1   C7   C6      0.00   0.0  0
 NWT  Var_01    C36  C37  C38  N6    -37.62  30.0  1
 NWT  Var_02    C20  C19  O3   C18   179.63  30.0  1
 NWT  Var_03    C22  C24  N3   C20    30.70  30.0  3
 NWT  Var_04    C32  C33  N5   C29    42.57  30.0  3
 NWT  Var_05    C32  C31  C30  C29    40.46  30.0  1
 NWT  Var_06    C33  C32  C31  C30    17.21  30.0  1
 NWT  Var_07    N5   C33  C32  C31   -59.98  30.0  1
 NWT  Var_08    C37  C38  N6   C35    25.30  30.0  3
 NWT  Var_09    C38  C37  C36  C35    36.79  30.0  1
 NWT  Var_10    H23  C18  O3   C19    52.03  30.0  1
 NWT  Var_11    C11  C10  C9   C8     89.91  30.0  3
 NWT  Var_12    C7   C6   C5   C4   -175.03   0.0  2
 NWT  Var_13    N1   C7   C6   C5    173.23  30.0  2
 NWT  Var_14    C2   C3   C4   C5   -177.95  30.0  3
 NWT  Var_15    C3   C4   C5   C6    116.74  30.0  3
 NWT  Var_16    C1   C2   C3   C4   -179.36  30.0  3
 NWT  Var_17    H11  C1   C2   C3   -178.88  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
 NWT  chir_01  C8   C9   N1   C16  positiv
 NWT  chir_02  C17  N2   C39  C18  positiv
 NWT  chir_03  C20  N3   C21  C19  negativ
 NWT  chir_04  C22  C21  C23  C24  negativ
 NWT  chir_05  C26  N4   C27  C25  negativ
 NWT  chir_06  C29  N5   C28  C30  positiv
 NWT  chir_07  C35  N6   C34  C36  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
 NWT  plan-1  N3   0.020
 NWT  plan-1  C20  0.020
 NWT  plan-1  C24  0.020
 NWT  plan-1  C25  0.020
 NWT  plan-1  O5   0.020
 NWT  plan-1  C26  0.020
 NWT  plan-2  C5   0.020
 NWT  plan-2  C6   0.020
 NWT  plan-2  C4   0.020
 NWT  plan-2  C7   0.020
 NWT  plan-2  H2   0.020
 NWT  plan-2  H5   0.020
 NWT  plan-3  C8   0.020
 NWT  plan-3  C6   0.020
 NWT  plan-3  N1   0.020
 NWT  plan-3  C7   0.020
 NWT  plan-3  O1   0.020
 NWT  plan-3  H6   0.020
 NWT  plan-4  O3   0.020
 NWT  plan-4  C19  0.020
 NWT  plan-4  O4   0.020
 NWT  plan-4  C20  0.020
 NWT  plan-5  C8   0.020
 NWT  plan-5  C16  0.020
 NWT  plan-5  O2   0.020
 NWT  plan-5  N2   0.020
 NWT  plan-5  C17  0.020
 NWT  plan-5  H21  0.020
 NWT  plan-6  C9   0.020
 NWT  plan-6  C10  0.020
 NWT  plan-6  C11  0.020
 NWT  plan-6  C12  0.020
 NWT  plan-6  F1   0.020
 NWT  plan-6  C13  0.020
 NWT  plan-6  C14  0.020
 NWT  plan-6  F2   0.020
 NWT  plan-6  C15  0.020
 NWT  plan-6  H18  0.020
 NWT  plan-6  H19  0.020
 NWT  plan-6  H20  0.020
 NWT  plan-7  C26  0.020
 NWT  plan-7  N4   0.020
 NWT  plan-7  C28  0.020
 NWT  plan-7  O6   0.020
 NWT  plan-7  C29  0.020
 NWT  plan-7  H38  0.020
 NWT  plan-8  C29  0.020
 NWT  plan-8  C33  0.020
 NWT  plan-8  N5   0.020
 NWT  plan-8  C34  0.020
 NWT  plan-8  O7   0.020
 NWT  plan-8  C35  0.020
 NWT  plan-9  N6   0.020
 NWT  plan-9  C17  0.020
 NWT  plan-9  C35  0.020
 NWT  plan-9  C38  0.020
 NWT  plan-9  C39  0.020
 NWT  plan-9  O8   0.020

