# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:30:56 2021
#   Inital geometry file: a 205 line input string
#   Ligand name: (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@H](CO)Cc3ccccc3
#
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
 N1W  N1W  '(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid'  ligand  85  44  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N1W
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
 N1W  C8   C  CR16  0  -0.310  20.0977  -13.9512  20.8695
 N1W  C5   C  CR16  0  -0.243  21.7636  -15.7955  19.6469
 N1W  C6   C  CR16  0  -0.265  21.9922  -15.4322  20.9674
 N1W  O6   O  O     0  -0.436  22.9650   -4.8337  23.4896
 N1W  N1   N  NH1   0  -0.620  22.5948  -10.1192  20.7624
 N1W  N2   N  NH1   0  -0.684  24.9061   -9.5725  23.3946
 N1W  N3   N  NH1   0  -0.701  24.8564   -7.5895  24.5686
 N1W  C4   C  CR16  0  -0.307  20.7112  -15.2290  18.9407
 N1W  C22  C  C     0   0.539  23.2001   -5.8199  24.1387
 N1W  O5   O  OH1   0  -0.588  22.2730   -6.6779  24.5412
 N1W  C14  C  CH1   0  -0.122  24.5830   -6.1805  24.6606
 N1W  C15  C  CH2   0  -0.571  24.7188   -5.7429  26.1278
 N1W  C16  C  CR6   0   0.102  24.4700   -4.2757  26.3299
 N1W  C21  C  CR16  0  -0.286  23.2466   -3.8101  26.8030
 N1W  C20  C  CR16  0  -0.325  23.0030   -2.4566  26.9731
 N1W  C19  C  CR6   0   0.340  23.9957   -1.5296  26.6668
 N1W  O4   O  OH1   0  -0.633  23.7182   -0.2226  26.8509
 N1W  C18  C  CR16  0  -0.369  25.2264   -1.9781  26.1925
 N1W  C17  C  CR16  0  -0.294  25.4514   -3.3362  26.0298
 N1W  C13  C  C     0   0.781  24.7014   -8.2284  23.3820
 N1W  O3   O  O     0  -0.529  24.4250   -7.6199  22.3541
 N1W  C12  C  CH1   0  -0.211  24.4990  -10.3526  22.2534
 N1W  C23  C  CH1   0  -0.074  24.9175  -11.8110  22.4597
 N1W  N6   N  NH1   0  -0.682  24.2373  -12.3967  23.6043
 N1W  C26  C  C     0   0.584  24.1666  -13.7705  23.6763
 N1W  N5   N  NH2   0  -0.836  23.4332  -14.2181  24.7538
 N1W  N4   N  N     0  -0.483  24.6889  -14.5992  22.8562
 N1W  C25  C  CH2   0  -0.302  25.2205  -14.0917  21.6114
 N1W  C24  C  CH2   0  -0.496  24.7233  -12.7003  21.2415
 N1W  C11  C  C     0   0.582  22.9877  -10.2228  22.0367
 N1W  O2   O  O     0  -0.491  22.2219  -10.2447  22.9904
 N1W  C10  C  CH1   0  -0.226  21.2151  -10.0834  20.3537
 N1W  C27  C  CH1   0  -0.223  20.7415   -8.6676  19.9572
 N1W  C29  C  CH3   0  -0.673  20.8401   -7.7083  21.1378
 N1W  C28  C  CH3   0  -0.669  21.4856   -8.1165  18.7451
 N1W  O1   O  O     0  -0.479  21.9392  -11.4510  18.5108
 N1W  N    N  NH1   0  -0.637  19.7274  -11.4119  19.0097
 N1W  C1   C  CH1   0  -0.116  19.2673  -12.3785  18.0383
 N1W  C    C  CH2   0  -0.135  18.1991  -11.7272  17.1676
 N1W  O    O  OH1   0  -0.668  17.7939  -12.6501  16.1866
 N1W  C3   C  CR6   0   0.151  19.8649  -14.2999  19.5406
 N1W  C7   C  CR16  0  -0.241  21.1560  -14.5061  21.5766
 N1W  H1   H  HCR6  0   0.239  19.4427  -13.2395  21.3593
 N1W  H2   H  HCR6  0   0.247  22.4072  -16.5199  19.1633
 N1W  H3   H  HCR6  0   0.252  22.8178  -15.8562  21.5233
 N1W  H4   H  HNH1  0   0.398  23.2939  -10.1310  20.0368
 N1W  H5   H  HCH2  0   0.243  17.9313  -13.3830  19.3972
 N1W  H6   H  HCH2  0   0.259  18.3819  -14.3382  17.9971
 N1W  H7   H  HNH1  0   0.398  24.9823  -10.0482  24.2809
 N1W  H8   H  HNH1  0   0.403  24.9361   -8.1208  25.4215
 N1W  H9   H  HCR6  0   0.241  20.5439  -15.5136  17.9078
 N1W  H10  H  HOH1  0   0.479  21.4040   -6.4012  24.2156
 N1W  H11  H  HCH1  0   0.279  25.2992   -5.6119  24.0617
 N1W  H12  H  HCH2  0   0.269  24.0328   -6.3291  26.7442
 N1W  H13  H  HCH2  0   0.281  25.7305   -6.0008  26.4510
 N1W  H14  H  HCR6  0   0.250  22.4625   -4.5174  27.0476
 N1W  H15  H  HCR6  0   0.262  22.0453   -2.1156  27.3461
 N1W  H16  H  HOH1  0   0.474  24.4757    0.3190  26.6038
 N1W  H17  H  HCR6  0   0.270  26.0128   -1.2701  25.9555
 N1W  H18  H  HCR6  0   0.254  26.4172   -3.6660  25.6644
 N1W  H19  H  HCH1  0   0.284  25.0366  -10.0009  21.3687
 N1W  H20  H  HCH1  0   0.264  25.9925  -11.7757  22.6749
 N1W  H21  H  HNH1  0   0.386  23.4047  -11.9160  23.9189
 N1W  H22  H  HNH2  0   0.374  23.4988  -15.2140  24.8928
 N1W  H23  H  HNH2  0   0.377  23.5624  -13.7038  25.6122
 N1W  H24  H  HCH2  0   0.220  24.9595  -14.7924  20.8135
 N1W  H25  H  HCH2  0   0.215  26.3169  -14.0841  21.6503
 N1W  H26  H  HCH2  0   0.240  25.2832  -12.3144  20.3869
 N1W  H27  H  HCH2  0   0.250  23.6678  -12.7442  20.9581
 N1W  H28  H  HCH1  0   0.281  20.6163  -10.4104  21.2072
 N1W  H29  H  HCH1  0   0.234  19.6837   -8.7611  19.6918
 N1W  H30  H  HCH3  0   0.225  20.3024   -8.0859  22.0086
 N1W  H31  H  HCH3  0   0.243  21.8762   -7.5377  21.4317
 N1W  H32  H  HCH3  0   0.230  20.4074   -6.7433  20.8691
 N1W  H33  H  HCH3  0   0.238  21.1133   -7.1206  18.5032
 N1W  H34  H  HCH3  0   0.221  22.5560   -8.0231  18.9400
 N1W  H35  H  HCH3  0   0.233  21.3574   -8.7355  17.8561
 N1W  H36  H  HNH1  0   0.399  19.0494  -11.0917  19.6848
 N1W  H37  H  HCH1  0   0.263  20.1210  -12.6326  17.4080
 N1W  H38  H  HCH2  0   0.213  18.6262  -10.8195  16.7223
 N1W  H39  H  HCH2  0   0.194  17.3568  -11.4109  17.7993
 N1W  H40  H  HOH1  0   0.460  17.1055  -12.2413  15.6548
 N1W  H41  H  HCR6  0   0.246  21.3298  -14.2190  22.6064
 N1W  C2   C  CH2   0  -0.521  18.7707  -13.6470  18.7461
 N1W  C9   C  C     0   0.582  21.0110  -11.0666  19.2028

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
 N1W  O    C    single    1.406  0.020  1.406
 N1W  C    C1   single    1.524  0.020  1.524
 N1W  C1   C2   single    1.535  0.020  1.535
 N1W  C1   N    single    1.446  0.020  1.446
 N1W  C2   C3   single    1.502  0.020  1.502
 N1W  O1   C9   double    1.220  0.020  1.220
 N1W  C4   C3   aromatic  1.393  0.020  1.393
 N1W  C4   C5   aromatic  1.388  0.020  1.388
 N1W  N    C9   single    1.343  0.020  1.343
 N1W  C3   C8   aromatic  1.394  0.020  1.394
 N1W  C9   C10  single    1.527  0.020  1.527
 N1W  C5   C6   aromatic  1.388  0.020  1.388
 N1W  C28  C27  single    1.525  0.020  1.525
 N1W  C8   C7   aromatic  1.388  0.020  1.388
 N1W  C10  C27  single    1.545  0.020  1.545
 N1W  C10  N1   single    1.439  0.020  1.439
 N1W  C27  C29  single    1.524  0.020  1.524
 N1W  C6   C7   aromatic  1.389  0.020  1.389
 N1W  N1   C11  single    1.338  0.020  1.338
 N1W  C24  C25  single    1.523  0.020  1.523
 N1W  C24  C23  single    1.521  0.020  1.521
 N1W  C25  N4   single    1.446  0.020  1.446
 N1W  N4   C26  double    1.278  0.020  1.278
 N1W  C11  C12  single    1.532  0.020  1.532
 N1W  C11  O2   double    1.223  0.020  1.223
 N1W  C23  C12  single    1.531  0.020  1.531
 N1W  C23  N6   single    1.455  0.020  1.455
 N1W  C12  N2   single    1.441  0.020  1.441
 N1W  C26  N6   single    1.377  0.020  1.377
 N1W  C26  N5   single    1.378  0.020  1.378
 N1W  O3   C13  double    1.226  0.020  1.226
 N1W  N2   C13  single    1.360  0.020  1.360
 N1W  C13  N3   single    1.357  0.020  1.357
 N1W  O6   C22  double    1.204  0.020  1.204
 N1W  O4   C19  single    1.349  0.020  1.349
 N1W  N3   C14  single    1.438  0.020  1.438
 N1W  C14  C22  single    1.521  0.020  1.521
 N1W  C14  C15  single    1.537  0.020  1.537
 N1W  C20  C19  aromatic  1.392  0.020  1.392
 N1W  C20  C21  aromatic  1.386  0.020  1.386
 N1W  C19  C18  aromatic  1.393  0.020  1.393
 N1W  C22  O5   single    1.326  0.020  1.326
 N1W  C21  C16  aromatic  1.392  0.020  1.392
 N1W  C18  C17  aromatic  1.386  0.020  1.386
 N1W  C16  C17  aromatic  1.391  0.020  1.391
 N1W  C16  C15  single    1.502  0.020  1.502
 N1W  C8   H1   single    0.930  0.020  1.080
 N1W  C5   H2   single    0.930  0.020  1.080
 N1W  C6   H3   single    0.930  0.020  1.080
 N1W  N1   H4   single    0.860  0.020  1.020
 N1W  C2   H5   single    0.970  0.020  1.090
 N1W  C2   H6   single    0.970  0.020  1.090
 N1W  N2   H7   single    0.890  0.020  1.040
 N1W  N3   H8   single    0.860  0.020  1.020
 N1W  C4   H9   single    0.930  0.020  1.080
 N1W  O5   H10  single    0.850  0.020  0.980
 N1W  C14  H11  single    0.970  0.020  1.090
 N1W  C15  H12  single    0.970  0.020  1.090
 N1W  C15  H13  single    0.970  0.020  1.090
 N1W  C21  H14  single    0.930  0.020  1.080
 N1W  C20  H15  single    0.930  0.020  1.080
 N1W  O4   H16  single    0.850  0.020  0.980
 N1W  C18  H17  single    0.930  0.020  1.080
 N1W  C17  H18  single    0.930  0.020  1.080
 N1W  C12  H19  single    0.970  0.020  1.090
 N1W  C23  H20  single    0.970  0.020  1.090
 N1W  N6   H21  single    0.890  0.020  1.040
 N1W  N5   H22  single    0.890  0.020  1.040
 N1W  N5   H23  single    0.890  0.020  1.040
 N1W  C25  H24  single    0.970  0.020  1.090
 N1W  C25  H25  single    0.970  0.020  1.090
 N1W  C24  H26  single    0.970  0.020  1.090
 N1W  C24  H27  single    0.970  0.020  1.090
 N1W  C10  H28  single    0.970  0.020  1.090
 N1W  C27  H29  single    0.970  0.020  1.090
 N1W  C29  H30  single    0.970  0.020  1.090
 N1W  C29  H31  single    0.970  0.020  1.090
 N1W  C29  H32  single    0.970  0.020  1.090
 N1W  C28  H33  single    0.970  0.020  1.090
 N1W  C28  H34  single    0.970  0.020  1.090
 N1W  C28  H35  single    0.970  0.020  1.090
 N1W  N    H36  single    0.860  0.020  1.020
 N1W  C1   H37  single    0.970  0.020  1.090
 N1W  C    H38  single    0.970  0.020  1.090
 N1W  C    H39  single    0.970  0.020  1.090
 N1W  O    H40  single    0.850  0.020  0.980
 N1W  C7   H41  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
 N1W  H1   C8   C7   119.52  3.000
 N1W  H1   C8   C3   119.62  3.000
 N1W  C7   C8   C3   120.86  3.000
 N1W  H2   C5   C4   119.75  3.000
 N1W  H2   C5   C6   120.13  3.000
 N1W  C4   C5   C6   120.12  3.000
 N1W  H3   C6   C7   119.71  3.000
 N1W  H3   C6   C5   120.78  3.000
 N1W  C7   C6   C5   119.51  3.000
 N1W  H4   N1   C10  117.45  3.000
 N1W  H4   N1   C11  118.77  3.000
 N1W  C10  N1   C11  123.64  3.000
 N1W  H7   N2   C12  117.51  3.000
 N1W  H7   N2   C13  119.06  3.000
 N1W  C12  N2   C13  119.03  3.000
 N1W  H8   N3   C13  120.06  3.000
 N1W  H8   N3   C14  118.51  3.000
 N1W  C13  N3   C14  119.71  3.000
 N1W  H9   C4   C3   119.45  3.000
 N1W  H9   C4   C5   119.63  3.000
 N1W  C3   C4   C5   120.92  3.000
 N1W  C14  C22  O5   112.21  3.000
 N1W  O5   C22  O6   123.87  3.000
 N1W  C14  C22  O6   123.82  3.000
 N1W  H10  O5   C22  109.91  3.000
 N1W  H11  C14  C15  108.48  3.000
 N1W  H11  C14  C22  106.52  3.000
 N1W  C15  C14  C22  109.89  3.000
 N1W  H11  C14  N3   110.48  3.000
 N1W  C15  C14  N3   108.85  3.000
 N1W  C22  C14  N3   112.52  3.000
 N1W  H13  C15  H12  106.72  3.000
 N1W  H13  C15  C16  110.13  3.000
 N1W  H12  C15  C16  110.13  3.000
 N1W  H13  C15  C14  107.27  3.000
 N1W  H12  C15  C14  109.28  3.000
 N1W  C16  C15  C14  113.08  3.000
 N1W  C17  C16  C21  117.87  3.000
 N1W  C17  C16  C15  120.91  3.000
 N1W  C21  C16  C15  121.21  3.000
 N1W  H14  C21  C20  118.85  3.000
 N1W  H14  C21  C16  119.62  3.000
 N1W  C20  C21  C16  121.53  3.000
 N1W  H15  C20  C19  119.78  3.000
 N1W  H15  C20  C21  120.35  3.000
 N1W  C19  C20  C21  119.87  3.000
 N1W  C18  C19  O4   122.70  3.000
 N1W  C18  C19  C20  119.37  3.000
 N1W  O4   C19  C20  117.93  3.000
 N1W  H16  O4   C19  110.36  3.000
 N1W  H17  C18  C17  119.75  3.000
 N1W  H17  C18  C19  120.33  3.000
 N1W  C17  C18  C19  119.92  3.000
 N1W  H18  C17  C18  118.83  3.000
 N1W  H18  C17  C16  119.72  3.000
 N1W  C18  C17  C16  121.45  3.000
 N1W  O3   C13  N3   121.69  3.000
 N1W  N3   C13  N2   116.12  3.000
 N1W  O3   C13  N2   122.16  3.000
 N1W  H19  C12  C11  110.08  3.000
 N1W  H19  C12  C23  106.32  3.000
 N1W  C11  C12  C23  111.67  3.000
 N1W  H19  C12  N2   109.14  3.000
 N1W  C23  C12  N2   109.37  3.000
 N1W  C11  C12  N2   110.17  3.000
 N1W  H20  C23  C24  107.53  3.000
 N1W  H20  C23  N6   108.47  3.000
 N1W  C24  C23  N6   109.58  3.000
 N1W  H20  C23  C12  105.29  3.000
 N1W  N6   C23  C12  111.21  3.000
 N1W  C24  C23  C12  114.46  3.000
 N1W  H21  N6   C26  114.55  3.000
 N1W  H21  N6   C23  115.99  3.000
 N1W  C26  N6   C23  117.82  3.000
 N1W  N4   C26  N5   120.58  3.000
 N1W  N5   C26  N6   113.09  3.000
 N1W  N4   C26  N6   126.33  3.000
 N1W  H23  N5   H22  112.21  3.000
 N1W  H23  N5   C26  115.56  3.000
 N1W  H22  N5   C26  113.22  3.000
 N1W  C25  N4   C26  118.39  3.000
 N1W  H25  C25  H24  105.59  3.000
 N1W  H25  C25  C24  109.17  3.000
 N1W  H24  C25  C24  109.28  3.000
 N1W  H25  C25  N4   109.85  3.000
 N1W  H24  C25  N4   108.40  3.000
 N1W  C24  C25  N4   114.19  3.000
 N1W  H27  C24  H26  107.83  3.000
 N1W  H27  C24  C25  109.95  3.000
 N1W  H26  C24  C25  110.21  3.000
 N1W  H27  C24  C23  110.75  3.000
 N1W  H26  C24  C23  110.78  3.000
 N1W  C25  C24  C23  107.33  3.000
 N1W  O2   C11  C12  120.38  3.000
 N1W  O2   C11  N1   124.08  3.000
 N1W  C12  C11  N1   115.53  3.000
 N1W  H28  C10  C9   108.83  3.000
 N1W  H28  C10  C27  107.86  3.000
 N1W  C9   C10  C27  110.83  3.000
 N1W  H28  C10  N1   107.22  3.000
 N1W  C27  C10  N1   112.92  3.000
 N1W  C9   C10  N1   109.03  3.000
 N1W  H29  C27  C28  108.03  3.000
 N1W  H29  C27  C29  107.70  3.000
 N1W  C28  C27  C29  110.89  3.000
 N1W  H29  C27  C10  106.27  3.000
 N1W  C29  C27  C10  110.99  3.000
 N1W  C28  C27  C10  112.68  3.000
 N1W  H32  C29  H31  107.75  3.000
 N1W  H32  C29  H30  107.89  3.000
 N1W  H31  C29  H30  107.90  3.000
 N1W  H32  C29  C27  109.89  3.000
 N1W  H31  C29  C27  111.63  3.000
 N1W  H30  C29  C27  111.63  3.000
 N1W  H35  C28  H34  108.01  3.000
 N1W  H35  C28  H33  107.30  3.000
 N1W  H34  C28  H33  107.23  3.000
 N1W  H35  C28  C27  112.66  3.000
 N1W  H34  C28  C27  111.55  3.000
 N1W  H33  C28  C27  109.86  3.000
 N1W  H36  N    C1   116.62  3.000
 N1W  H36  N    C9   117.67  3.000
 N1W  C1   N    C9   124.93  3.000
 N1W  H37  C1   C    108.54  3.000
 N1W  H37  C1   N    107.15  3.000
 N1W  C    C1   N    108.73  3.000
 N1W  H37  C1   C2   109.09  3.000
 N1W  N    C1   C2   110.22  3.000
 N1W  C    C1   C2   112.94  3.000
 N1W  H39  C    H38  107.06  3.000
 N1W  H39  C    O    111.65  3.000
 N1W  H38  C    O    111.82  3.000
 N1W  H39  C    C1   109.37  3.000
 N1W  H38  C    C1   108.20  3.000
 N1W  O    C    C1   108.66  3.000
 N1W  H40  O    C    108.25  3.000
 N1W  C4   C3   C2   120.33  3.000
 N1W  C4   C3   C8   118.44  3.000
 N1W  C2   C3   C8   121.16  3.000
 N1W  H41  C7   C6   119.82  3.000
 N1W  H41  C7   C8   120.04  3.000
 N1W  C6   C7   C8   120.14  3.000
 N1W  H6   C2   H5   106.73  3.000
 N1W  H6   C2   C3   110.33  3.000
 N1W  H5   C2   C3   110.42  3.000
 N1W  H6   C2   C1   108.80  3.000
 N1W  H5   C2   C1   108.85  3.000
 N1W  C3   C2   C1   111.56  3.000
 N1W  N    C9   O1   124.37  3.000
 N1W  N    C9   C10  113.67  3.000
 N1W  O1   C9   C10  121.91  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
 N1W  CONST_01  C5   C4   C3   C8     0.00   0.0  0
 N1W  CONST_02  C5   C6   C7   C8     0.00   0.0  0
 N1W  CONST_03  C3   C4   C5   C6     0.00   0.0  0
 N1W  CONST_04  C3   C8   C7   C6     0.00   0.0  0
 N1W  CONST_05  C7   C8   C3   C4     0.00   0.0  0
 N1W  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 N1W  CONST_07  C19  C20  C21  C16    0.00   0.0  0
 N1W  CONST_08  C19  C18  C17  C16    0.00   0.0  0
 N1W  CONST_09  C18  C19  C20  C21    0.00   0.0  0
 N1W  CONST_10  C18  C17  C16  C21    0.00   0.0  0
 N1W  CONST_11  C17  C18  C19  C20    0.00   0.0  0
 N1W  CONST_12  C17  C16  C21  C20    0.00   0.0  0
 N1W  CONST_13  N4   C26  N6   C23    0.00   0.0  0
 N1W  CONST_14  C25  N4   C26  N6     0.00   0.0  0
 N1W  CONST_15  C2   C3   C4   C5   180.00   0.0  0
 N1W  CONST_16  C7   C8   C3   C2   180.00   0.0  0
 N1W  CONST_17  C20  C21  C16  C15  180.00   0.0  0
 N1W  CONST_18  C18  C17  C16  C15  180.00   0.0  0
 N1W  CONST_19  O4   C19  C20  C21  180.00   0.0  0
 N1W  CONST_20  C17  C18  C19  O4   180.00   0.0  0
 N1W  CONST_21  N5   C26  N6   C23  180.00   0.0  0
 N1W  CONST_22  C25  N4   C26  N5   180.00   0.0  0
 N1W  CONST_23  H9   C4   C3   C8   180.00   0.0  0
 N1W  CONST_24  H3   C6   C7   C8   180.00   0.0  0
 N1W  CONST_25  H41  C7   C6   C5   180.00   0.0  0
 N1W  CONST_26  H1   C8   C7   C6   180.00   0.0  0
 N1W  CONST_27  H15  C20  C21  C16  180.00   0.0  0
 N1W  CONST_28  H17  C18  C17  C16  180.00   0.0  0
 N1W  CONST_29  H18  C17  C16  C21  180.00   0.0  0
 N1W  CONST_30  H14  C21  C20  C19  180.00   0.0  0
 N1W  CONST_31  H2   C5   C4   C3   180.00   0.0  0
 N1W  CONST_33  H22  N5   C26  N6   180.00   0.0  0
 N1W  CONST_35  O3   C13  N3   C14    0.00   0.0  0
 N1W  CONST_36  C12  N2   C13  O3     0.00   0.0  0
 N1W  CONST_37  C10  N1   C11  C12  180.00   0.0  0
 N1W  CONST_38  C10  N1   C11  O2     0.00   0.0  0
 N1W  CONST_39  C1   N    C9   C10  180.00   0.0  0
 N1W  CONST_40  C1   N    C9   O1     0.00   0.0  0
 N1W  CONST_41  C14  N3   C13  N2   180.00   0.0  0
 N1W  CONST_42  C12  N2   C13  N3   180.00   0.0  0
 N1W  CONST_43  H7   N2   C13  O3   180.00   0.0  0
 N1W  CONST_44  H8   N3   C13  O3   180.00   0.0  0
 N1W  CONST_45  H4   N1   C11  C12    0.00   0.0  0
 N1W  CONST_46  H36  N    C9   C10    0.00   0.0  0
 N1W  CONST_47  H10  O5   C22  O6     0.00   0.0  0
 N1W  Var_01    N4   C25  C24  C23   50.01  30.0  1
 N1W  Var_02    C24  C25  N4   C26  -17.61  30.0  1
 N1W  Var_03    C1   C2   C3   C8    89.19  30.0  2
 N1W  Var_04    C21  C16  C15  C14  100.17  30.0  2
 N1W  Var_05    H33  C28  C27  C10  179.74  30.0  3
 N1W  Var_06    H30  C29  C27  C10  -54.58  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
 N1W  chir_01  C14  N3  C22  C15  negativ
 N1W  chir_02  C12  N2  C11  C23  positiv
 N1W  chir_03  C23  N6  C24  C12  negativ
 N1W  chir_04  C10  N1  C9   C27  positiv
 N1W  chir_05  C1   N   C2   C    negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 N1W  plan-1  C8   0.020
 N1W  plan-1  C5   0.020
 N1W  plan-1  C6   0.020
 N1W  plan-1  C4   0.020
 N1W  plan-1  C3   0.020
 N1W  plan-1  C7   0.020
 N1W  plan-1  H1   0.020
 N1W  plan-1  H2   0.020
 N1W  plan-1  H3   0.020
 N1W  plan-1  H9   0.020
 N1W  plan-1  H41  0.020
 N1W  plan-1  C2   0.020
 N1W  plan-2  C23  0.020
 N1W  plan-2  N6   0.020
 N1W  plan-2  C26  0.020
 N1W  plan-2  N5   0.020
 N1W  plan-2  N4   0.020
 N1W  plan-2  C25  0.020
 N1W  plan-2  H21  0.020
 N1W  plan-2  H22  0.020
 N1W  plan-2  H23  0.020
 N1W  plan-3  O6   0.020
 N1W  plan-3  C22  0.020
 N1W  plan-3  O5   0.020
 N1W  plan-3  C14  0.020
 N1W  plan-3  H10  0.020
 N1W  plan-4  C15  0.020
 N1W  plan-4  C16  0.020
 N1W  plan-4  C21  0.020
 N1W  plan-4  C20  0.020
 N1W  plan-4  C19  0.020
 N1W  plan-4  O4   0.020
 N1W  plan-4  C18  0.020
 N1W  plan-4  C17  0.020
 N1W  plan-4  H14  0.020
 N1W  plan-4  H15  0.020
 N1W  plan-4  H17  0.020
 N1W  plan-4  H18  0.020
 N1W  plan-5  N2   0.020
 N1W  plan-5  N3   0.020
 N1W  plan-5  C14  0.020
 N1W  plan-5  C13  0.020
 N1W  plan-5  O3   0.020
 N1W  plan-5  C12  0.020
 N1W  plan-5  H7   0.020
 N1W  plan-5  H8   0.020
 N1W  plan-6  N1   0.020
 N1W  plan-6  C12  0.020
 N1W  plan-6  C11  0.020
 N1W  plan-6  O2   0.020
 N1W  plan-6  C10  0.020
 N1W  plan-6  H4   0.020
 N1W  plan-7  C10  0.020
 N1W  plan-7  O1   0.020
 N1W  plan-7  N    0.020
 N1W  plan-7  C1   0.020
 N1W  plan-7  H36  0.020
 N1W  plan-7  C9   0.020

