# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 20:54:33 2020
#   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  84  44  .  2021-08-15  2021-08-15  
;
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  -0.299  -5.3759  -2.2489  -0.0247
 N1W  C5   C  CR16   0  -0.229  -3.2143  -1.9849   1.6852
 N1W  C6   C  CR16   0  -0.280  -3.2192  -2.9937   0.7325
 N1W  O6   O  O      0  -0.587   3.2387   2.9888   1.9762
 N1W  N1   N  NH1    0  -0.623  -1.5243   1.5338  -0.3313
 N1W  N2   N  NH1    0  -0.679   1.5127  -0.0686   0.5290
 N1W  N3   N  NH1    0  -0.655   3.6541   0.4523   1.1431
 N1W  C4   C  CR16   0  -0.313  -4.2919  -1.1128   1.7811
 N1W  C22  C  C      0   0.407   4.4107   2.7869   1.6177
 N1W  O5   O  OC    -1  -0.619   5.3470   3.6118   1.5916
 N1W  C14  C  CH1    0  -0.190   4.7790   1.3552   1.1436
 N1W  C15  C  CH2    0  -0.553   5.9052   0.7657   2.0029
 N1W  C16  C  CR6    0   0.145   6.4137  -0.5490   1.4841
 N1W  C21  C  CR16   0  -0.298   5.8747  -1.7630   1.9049
 N1W  C20  C  CR16   0  -0.327   6.3198  -2.9737   1.3975
 N1W  C19  C  CR6    0   0.332   7.3307  -2.9960   0.4397
 N1W  O4   O  OH1    0  -0.637   7.7359  -4.1979  -0.0260
 N1W  C18  C  CR16   0  -0.370   7.8837  -1.7948   0.0067
 N1W  C17  C  CR16   0  -0.301   7.4242  -0.5934   0.5283
 N1W  C13  C  C      0   0.746   2.6717   0.5791   0.2125
 N1W  O3   O  O      0  -0.548   2.8319   1.1635  -0.8535
 N1W  C12  C  CH1    0  -0.224   0.3402  -0.0120  -0.2934
 N1W  C23  C  CH1    0  -0.024  -0.1362  -1.4336  -0.6633
 N1W  N6   N  NH1    0  -0.701  -1.2990  -1.3595  -1.5228
 N1W  C26  C  C      0   0.595  -1.5678  -2.3673  -2.4195
 N1W  N5   N  NH2    0  -0.832  -2.7868  -2.2415  -3.0357
 N1W  N4   N  N      0  -0.501  -0.8094  -3.3591  -2.7041
 N1W  C25  C  CH2    0  -0.304   0.4022  -3.5053  -1.9317
 N1W  C24  C  CH2    0  -0.477   0.9531  -2.1889  -1.4067
 N1W  C11  C  C      0   0.558  -0.7635   0.7428   0.4451
 N1W  O2   O  O      0  -0.476  -0.9293   0.5981   1.6455
 N1W  C10  C  CH1    0  -0.225  -2.7429   2.1557   0.1135
 N1W  C27  C  CH1    0  -0.235  -2.8053   3.6493  -0.2651
 N1W  C29  C  CH3    0  -0.653  -1.7036   4.4225   0.4493
 N1W  C28  C  CH3    0  -0.674  -2.7521   3.8831  -1.7716
 N1W  O1   O  O      0  -0.488  -3.8412   0.6511  -1.4160
 N1W  N    N  NH1    0  -0.625  -5.0875   1.5989   0.2179
 N1W  C1   C  CH1    0  -0.115  -6.3248   0.8924  -0.0390
 N1W  C    C  CH2    0  -0.157  -7.4893   1.8672  -0.0536
 N1W  O    O  OH1    0  -0.673  -7.5835   2.4851   1.2096
 N1W  C3   C  CR6    0   0.136  -5.3855  -1.2324   0.9277
 N1W  C7   C  CR16   0  -0.208  -4.3042  -3.1228  -0.1247
 N1W  H1   H  HCR6   0   0.236  -6.2158  -2.3528  -0.7031
 N1W  H2   H  HCR6   0   0.243  -2.3688  -1.8695   2.3502
 N1W  H3   H  HCR6   0   0.245  -2.3800  -3.6730   0.6536
 N1W  H4   H  HNH1   0   0.402  -1.3348   1.5375  -1.3216
 N1W  H5   H  HCH2   0   0.250  -6.6070   0.1752   1.9815
 N1W  H6   H  HCH2   0   0.247  -7.4648  -0.7424   0.7547
 N1W  H7   H  HNH1   0   0.386   1.3923  -0.4253   1.4639
 N1W  H8   H  HNH1   0   0.370   3.3619   0.1451   2.0588
 N1W  H9   H  HCR6   0   0.239  -4.2770  -0.3267   2.5269
 N1W  H11  H  HCH1   0   0.243   5.1519   1.4306   0.1185
 N1W  H12  H  HCH2   0   0.254   6.7148   1.4947   2.0336
 N1W  H13  H  HCH2   0   0.240   5.5507   0.6515   3.0332
 N1W  H14  H  HCR6   0   0.240   5.0907  -1.7702   2.6529
 N1W  H15  H  HCR6   0   0.257   5.8855  -3.9043   1.7421
 N1W  H16  H  HOH1   0   0.471   8.4432  -4.0848  -0.6703
 N1W  H17  H  HCR6   0   0.265   8.6751  -1.7927  -0.7347
 N1W  H18  H  HCR6   0   0.247   7.8718   0.3305   0.1796
 N1W  H19  H  HCH1   0   0.275   0.5998   0.5040  -1.2191
 N1W  H20  H  HCH1   0   0.232  -0.3745  -1.9673   0.2682
 N1W  H21  H  HNH1   0   0.403  -2.1206  -0.9088  -1.1436
 N1W  H22  H  HNH2   0   0.375  -3.1721  -1.3139  -3.1070
 N1W  H23  H  HNH2   0   0.373  -2.8887  -2.7884  -3.8742
 N1W  H24  H  HCH2   0   0.203   0.2406  -4.1926  -1.0900
 N1W  H25  H  HCH2   0   0.217   1.1609  -3.9873  -2.5550
 N1W  H26  H  HCH2   0   0.227   1.3058  -1.5788  -2.2445
 N1W  H27  H  HCH2   0   0.245   1.8041  -2.3590  -0.7481
 N1W  H28  H  HCH1   0   0.287  -2.7606   2.0855   1.2033
 N1W  H29  H  HCH1   0   0.240  -3.7670   4.0223   0.1016
 N1W  H30  H  HCH3   0   0.224  -0.7146   4.1033   0.1175
 N1W  H31  H  HCH3   0   0.235  -1.7918   5.4902   0.2454
 N1W  H32  H  HCH3   0   0.231  -1.7562   4.2839   1.5303
 N1W  H33  H  HCH3   0   0.237  -3.5305   3.3406  -2.3089
 N1W  H34  H  HCH3   0   0.243  -2.8879   4.9430  -1.9880
 N1W  H35  H  HCH3   0   0.223  -1.7864   3.5951  -2.1933
 N1W  H36  H  HNH1   0   0.397  -5.0651   2.1847   1.0390
 N1W  H37  H  HCH1   0   0.269  -6.2559   0.4598  -1.0382
 N1W  H38  H  HCH2   0   0.219  -7.3203   2.6005  -0.8508
 N1W  H39  H  HCH2   0   0.206  -8.4030   1.3149  -0.3073
 N1W  H40  H  HOH1   0   0.461  -8.2231   3.2002   1.1531
 N1W  H41  H  HCR6   0   0.239  -4.3063  -3.8951  -0.8815
 N1W  C2   C  CH2    0  -0.507  -6.5172  -0.2459   0.9777
 N1W  C9   C  C      0   0.593  -3.9418   1.3805  -0.4397

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    1.409  0.020  1.409
 N1W  C    C1   single    1.519  0.020  1.519
 N1W  C1   C2   single    1.538  0.020  1.538
 N1W  C1   N    single    1.448  0.020  1.448
 N1W  C2   C3   single    1.502  0.020  1.502
 N1W  O1   C9   double    1.223  0.020  1.223
 N1W  C4   C3   aromatic  1.392  0.020  1.392
 N1W  C4   C5   aromatic  1.390  0.020  1.390
 N1W  N    C9   single    1.339  0.020  1.339
 N1W  C3   C8   aromatic  1.393  0.020  1.393
 N1W  C9   C10  single    1.531  0.020  1.531
 N1W  C5   C6   aromatic  1.388  0.020  1.388
 N1W  C28  C27  single    1.526  0.020  1.526
 N1W  C8   C7   aromatic  1.386  0.020  1.386
 N1W  C10  C27  single    1.542  0.020  1.542
 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    1.344  0.020  1.344
 N1W  C24  C25  single    1.521  0.020  1.521
 N1W  C24  C23  single    1.520  0.020  1.520
 N1W  C25  N4   single    1.444  0.020  1.444
 N1W  N4   C26  double    1.281  0.020  1.281
 N1W  C11  C12  single    1.528  0.020  1.528
 N1W  C11  O2   double    1.220  0.020  1.220
 N1W  C23  C12  single    1.544  0.020  1.544
 N1W  C23  N6   single    1.448  0.020  1.448
 N1W  C12  N2   single    1.433  0.020  1.433
 N1W  C26  N6   single    1.376  0.020  1.376
 N1W  C26  N5   single    1.372  0.020  1.372
 N1W  O3   C13  double    1.226  0.020  1.226
 N1W  N2   C13  single    1.365  0.020  1.365
 N1W  C13  N3   single    1.359  0.020  1.359
 N1W  O6   C22  deloc     1.242  0.020  1.242
 N1W  O4   C19  single    1.351  0.020  1.351
 N1W  N3   C14  single    1.442  0.020  1.442
 N1W  C14  C22  single    1.552  0.020  1.552
 N1W  C14  C15  single    1.534  0.020  1.534
 N1W  C20  C19  aromatic  1.393  0.020  1.393
 N1W  C20  C21  aromatic  1.386  0.020  1.386
 N1W  C19  C18  aromatic  1.392  0.020  1.392
 N1W  C22  O5   deloc     1.248  0.020  1.248
 N1W  C21  C16  aromatic  1.393  0.020  1.393
 N1W  C18  C17  aromatic  1.388  0.020  1.388
 N1W  C16  C17  aromatic  1.392  0.020  1.392
 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    0.860  0.020  1.020
 N1W  N3   H8   single    0.890  0.020  1.040
 N1W  C4   H9   single    0.930  0.020  1.080
 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   119.55  3.000
 N1W  H1   C8   C3   119.48  3.000
 N1W  C7   C8   C3   120.97  3.000
 N1W  H2   C5   C4   119.78  3.000
 N1W  H2   C5   C6   120.16  3.000
 N1W  C4   C5   C6   120.06  3.000
 N1W  H3   C6   C7   120.15  3.000
 N1W  H3   C6   C5   120.23  3.000
 N1W  C7   C6   C5   119.61  3.000
 N1W  H4   N1   C10  117.47  3.000
 N1W  H4   N1   C11  117.59  3.000
 N1W  C10  N1   C11  123.72  3.000
 N1W  H7   N2   C12  116.65  3.000
 N1W  H7   N2   C13  118.98  3.000
 N1W  C12  N2   C13  122.87  3.000
 N1W  H8   N3   C13  116.13  3.000
 N1W  H8   N3   C14  114.59  3.000
 N1W  C13  N3   C14  120.37  3.000
 N1W  H9   C4   C3   119.67  3.000
 N1W  H9   C4   C5   119.48  3.000
 N1W  C3   C4   C5   120.86  3.000
 N1W  C14  C22  O5   115.16  3.000
 N1W  O5   C22  O6   127.33  3.000
 N1W  C14  C22  O6   117.51  3.000
 N1W  H11  C14  C15  107.53  3.000
 N1W  H11  C14  C22  107.67  3.000
 N1W  C15  C14  C22  110.94  3.000
 N1W  H11  C14  N3   107.99  3.000
 N1W  C15  C14  N3   109.40  3.000
 N1W  C22  C14  N3   113.10  3.000
 N1W  H13  C15  H12  106.47  3.000
 N1W  H13  C15  C16  110.07  3.000
 N1W  H12  C15  C16  110.10  3.000
 N1W  H13  C15  C14  109.22  3.000
 N1W  H12  C15  C14  107.70  3.000
 N1W  C16  C15  C14  113.04  3.000
 N1W  C17  C16  C21  117.42  3.000
 N1W  C17  C16  C15  120.73  3.000
 N1W  C21  C16  C15  121.83  3.000
 N1W  H14  C21  C20  118.64  3.000
 N1W  H14  C21  C16  119.61  3.000
 N1W  C20  C21  C16  121.75  3.000
 N1W  H15  C20  C19  119.73  3.000
 N1W  H15  C20  C21  120.34  3.000
 N1W  C19  C20  C21  119.93  3.000
 N1W  C18  C19  O4   122.78  3.000
 N1W  C18  C19  C20  119.25  3.000
 N1W  O4   C19  C20  117.97  3.000
 N1W  H16  O4   C19  110.26  3.000
 N1W  H17  C18  C17  119.80  3.000
 N1W  H17  C18  C19  120.30  3.000
 N1W  C17  C18  C19  119.91  3.000
 N1W  H18  C17  C18  118.69  3.000
 N1W  H18  C17  C16  119.56  3.000
 N1W  C18  C17  C16  121.75  3.000
 N1W  O3   C13  N3   123.05  3.000
 N1W  N3   C13  N2   114.25  3.000
 N1W  O3   C13  N2   122.59  3.000
 N1W  H19  C12  C11  110.39  3.000
 N1W  H19  C12  C23  107.79  3.000
 N1W  C11  C12  C23  110.35  3.000
 N1W  H19  C12  N2   108.11  3.000
 N1W  C23  C12  N2   110.70  3.000
 N1W  C11  C12  N2   109.46  3.000
 N1W  H20  C23  C24  109.17  3.000
 N1W  H20  C23  N6   110.71  3.000
 N1W  C24  C23  N6   108.10  3.000
 N1W  H20  C23  C12  108.10  3.000
 N1W  N6   C23  C12  110.05  3.000
 N1W  C24  C23  C12  110.70  3.000
 N1W  H21  N6   C26  114.35  3.000
 N1W  H21  N6   C23  116.93  3.000
 N1W  C26  N6   C23  120.42  3.000
 N1W  N4   C26  N5   119.84  3.000
 N1W  N5   C26  N6   113.53  3.000
 N1W  N4   C26  N6   126.63  3.000
 N1W  H23  N5   H22  113.76  3.000
 N1W  H23  N5   C26  114.48  3.000
 N1W  H22  N5   C26  117.15  3.000
 N1W  C25  N4   C26  117.15  3.000
 N1W  H25  C25  H24  105.25  3.000
 N1W  H25  C25  C24  109.09  3.000
 N1W  H24  C25  C24  109.29  3.000
 N1W  H25  C25  N4   108.77  3.000
 N1W  H24  C25  N4   110.46  3.000
 N1W  C24  C25  N4   113.64  3.000
 N1W  H27  C24  H26  107.33  3.000
 N1W  H27  C24  C25  110.89  3.000
 N1W  H26  C24  C25  109.57  3.000
 N1W  H27  C24  C23  109.99  3.000
 N1W  H26  C24  C23  109.17  3.000
 N1W  C25  C24  C23  109.85  3.000
 N1W  O2   C11  C12  121.00  3.000
 N1W  O2   C11  N1   124.12  3.000
 N1W  C12  C11  N1   114.86  3.000
 N1W  H28  C10  C9   108.38  3.000
 N1W  H28  C10  C27  107.85  3.000
 N1W  C9   C10  C27  111.72  3.000
 N1W  H28  C10  N1   107.13  3.000
 N1W  C27  C10  N1   112.15  3.000
 N1W  C9   C10  N1   109.43  3.000
 N1W  H29  C27  C28  108.01  3.000
 N1W  H29  C27  C29  107.77  3.000
 N1W  C28  C27  C29  111.10  3.000
 N1W  H29  C27  C10  106.46  3.000
 N1W  C29  C27  C10  110.31  3.000
 N1W  C28  C27  C10  112.92  3.000
 N1W  H32  C29  H31  107.80  3.000
 N1W  H32  C29  H30  107.94  3.000
 N1W  H31  C29  H30  107.63  3.000
 N1W  H32  C29  C27  111.42  3.000
 N1W  H31  C29  C27  110.53  3.000
 N1W  H30  C29  C27  111.37  3.000
 N1W  H35  C28  H34  106.85  3.000
 N1W  H35  C28  H33  108.04  3.000
 N1W  H34  C28  H33  107.27  3.000
 N1W  H35  C28  C27  111.82  3.000
 N1W  H34  C28  C27  109.92  3.000
 N1W  H33  C28  C27  112.68  3.000
 N1W  H36  N    C1   116.53  3.000
 N1W  H36  N    C9   118.39  3.000
 N1W  C1   N    C9   124.37  3.000
 N1W  H37  C1   C    107.10  3.000
 N1W  H37  C1   N    107.58  3.000
 N1W  C    C1   N    110.11  3.000
 N1W  H37  C1   C2   108.65  3.000
 N1W  N    C1   C2   110.53  3.000
 N1W  C    C1   C2   112.67  3.000
 N1W  H39  C    H38  107.27  3.000
 N1W  H39  C    O    111.85  3.000
 N1W  H38  C    O    111.64  3.000
 N1W  H39  C    C1   108.52  3.000
 N1W  H38  C    C1   108.55  3.000
 N1W  O    C    C1   108.90  3.000
 N1W  H40  O    C    108.54  3.000
 N1W  C4   C3   C2   120.99  3.000
 N1W  C4   C3   C8   118.45  3.000
 N1W  C2   C3   C8   120.48  3.000
 N1W  H41  C7   C6   120.00  3.000
 N1W  H41  C7   C8   119.94  3.000
 N1W  C6   C7   C8   120.05  3.000
 N1W  H6   C2   H5   106.94  3.000
 N1W  H6   C2   C3   110.37  3.000
 N1W  H5   C2   C3   110.23  3.000
 N1W  H6   C2   C1   108.05  3.000
 N1W  H5   C2   C1   109.42  3.000
 N1W  C3   C2   C1   111.70  3.000
 N1W  N    C9   O1   124.04  3.000
 N1W  N    C9   C10  114.20  3.000
 N1W  O1   C9   C10  121.74  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_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_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  Var_01    N4   C25  C24  C23   52.37  30.0  1
 N1W  Var_02    C24  C25  N4   C26  -28.60  30.0  1
 N1W  Var_03    C1   C2   C3   C8   -82.81  30.0  2
 N1W  Var_04    C21  C16  C15  C14  -91.00  30.0  2
 N1W  Var_05    H33  C28  C27  C10   55.44  30.0  3
 N1W  Var_06    H30  C29  C27  C10   64.80  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-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

