# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 10:56:16 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
#
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
 0NW  0NW  3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide  ligand  73  40  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NW
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
 0NW  C1   C   CR16  0  -0.226   6.3166  -0.7051   1.1194
 0NW  C2   C   CR16  0  -0.295   6.3257  -2.0917   1.0973
 0NW  C3   C   CR6   0   0.027   5.4779  -2.7762   0.2294
 0NW  C8   C   CH1   0  -0.232   2.2642   0.1373  -0.7802
 0NW  C9   C   C     0   0.585   1.3092   0.9983  -1.6172
 0NW  C12  C   CH2   0  -0.321   0.3210   3.1634  -2.1046
 0NW  C13  C   CH2   0  -0.415  -0.6835   3.7138  -1.1022
 0NW  C14  C   CH1   0  -0.250   0.0014   4.4903   0.0220
 0NW  C15  C   CH2   0  -0.422   1.1025   3.6328   0.6484
 0NW  C16  C   CH2   0  -0.330   2.0376   3.0525  -0.4037
 0NW  C30  C   CR16  0  -0.231  -0.9472   1.0245   2.6834
 0NW  C31  C   CR16  0  -0.275  -2.1549   0.9981   2.0046
 0NW  C32  C   CR6   0   0.079  -2.3661   0.1082   0.9512
 0NW  C33  C   CR16  0  -0.273  -1.3419  -0.7595   0.5887
 0NW  C34  C   CR6   0   0.167  -3.6780   0.0753   0.2702
 0NW  C35  C   CR6   0  -0.129  -3.8283   0.2293  -1.1085
 0NW  C44  C   C     0   0.323   5.3992  -4.2631   0.2341
 0NW  N46  N   N     0  -0.639   4.3080  -4.9232   0.1327
 0NW  N45  N   NH2   0  -0.801   6.5869  -4.9037   0.4104
 0NW  C4   C   CR16  0  -0.328   4.6469  -2.0571  -0.6224
 0NW  C5   C   CR6   0   0.160   4.6242  -0.6684  -0.6019
 0NW  N24  N   NC1   0  -0.716   1.7135  -1.2024  -0.6910
 0NW  S25  S   S     0   1.373   1.1777  -1.7934   0.7420
 0NW  C28  C   CR6   0  -0.178  -0.1330  -0.7148   1.2692
 0NW  C39  C   CR16  0  -0.318  -4.8374  -0.0987   1.0250
 0NW  C38  C   CR16  0  -0.185  -6.0941  -0.1300   0.4455
 0NW  C37  C   CR6   0  -0.059  -6.1981   0.0196  -0.9275
 0NW  CL2  CL  CL    0  -0.110  -7.7543  -0.0185  -1.6783
 0NW  C36  C   CR16  0  -0.147  -5.0746   0.2031  -1.7155
 0NW  CL1  CL  CL    0  -0.086  -2.4469   0.4983  -2.1114
 0NW  C29  C   CR16  0  -0.252   0.0807   0.1683   2.3174
 0NW  O27  O   OS    0  -0.657   0.6145  -3.0982   0.4363
 0NW  O26  O   OS    0  -0.635   2.2533  -1.6719   1.7078
 0NW  N11  N   NT    0  -0.444   1.2926   2.3230  -1.4170
 0NW  N19  N   NH2   0  -0.800  -1.4921   6.3692   3.0038
 0NW  O10  O   O     0  -0.496   0.6343   0.4361  -2.4723
 0NW  C6   C   CR16  0  -0.316   5.4666   0.0012   0.2803
 0NW  H1   H   HCR6  0   0.259   6.9674  -0.1719   1.8001
 0NW  H2   H   HCR6  0   0.260   6.9746  -2.6370   1.7708
 0NW  H5   H   HCH1  0   0.287   2.3862   0.5332   0.2288
 0NW  H6   H   HCH2  0   0.265  -0.1725   2.5908  -2.8842
 0NW  H7   H   HCH2  0   0.244   0.8598   3.9852  -2.5867
 0NW  H8   H   HCH2  0   0.237  -1.3930   4.3582  -1.6274
 0NW  H9   H   HCH2  0   0.221  -1.2570   2.8808  -0.6818
 0NW  H10  H   HCH1  0   0.217   0.4769   5.3747  -0.4245
 0NW  H11  H   HCH2  0   0.244   1.7037   4.2152   1.3499
 0NW  H12  H   HCH2  0   0.230   0.6471   2.8161   1.2180
 0NW  H13  H   HCH2  0   0.256   2.5769   3.8617  -0.9059
 0NW  H14  H   HCH2  0   0.261   2.7952   2.4263   0.0594
 0NW  H15  H   HCR6  0   0.280  -0.8026   1.7211   3.4979
 0NW  H16  H   HCR6  0   0.274  -2.9426   1.6830   2.2920
 0NW  H17  H   HCR6  0   0.286  -1.4950  -1.4735  -0.2101
 0NW  H18  H   H     0   0.318   3.5118  -4.2957   0.1225
 0NW  H19  H   HNH2  0   0.393   7.4280  -4.4504   0.0958
 0NW  H20  H   HNH2  0   0.384   6.5823  -5.9051   0.2998
 0NW  H21  H   HCR6  0   0.252   4.0081  -2.5856  -1.3189
 0NW  H22  H   HNC1  0   0.414   1.1127  -1.4395  -1.4770
 0NW  H23  H   HCR6  0   0.279  -4.7522  -0.2269   2.0963
 0NW  H24  H   HCR6  0   0.289  -6.9736  -0.2743   1.0570
 0NW  H25  H   HCR6  0   0.304  -5.1642   0.3298  -2.7853
 0NW  H26  H   HCR6  0   0.290   1.0233   0.1909   2.8463
 0NW  H29  H   HCH2  0   0.214   0.2685   5.3150   2.7453
 0NW  H30  H   HCH2  0   0.187   0.1385   6.6709   1.6396
 0NW  H31  H   HNH2  0   0.345  -1.0823   6.9548   3.7203
 0NW  H32  H   HNH2  0   0.336  -2.1061   6.9779   2.4760
 0NW  H34  H   HCR6  0   0.251   5.4581   1.0847   0.3130
 0NW  C7   C   CH2   0  -0.513   3.6502   0.0907  -1.4517
 0NW  C17  C   CH2   0  -0.417  -1.0192   4.9639   1.0532
 0NW  C18  C   CH2   0  -0.272  -0.4407   5.8724   2.1281
 0NW  H3   H   HCH2  0   0.274   3.5406  -0.3695  -2.4360
 0NW  H4   H   HCH2  0   0.274   4.0063   1.1099  -1.6176
 0NW  H27  H   HCH2  0   0.219  -1.8169   5.5043   0.5300
 0NW  H28  H   HCH2  0   0.213  -1.4912   4.0955   1.5255

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
 0NW  CL2  C37  single    1.728  0.020  1.728
 0NW  CL1  C35  single    1.728  0.020  1.728
 0NW  C36  C37  aromatic  1.384  0.020  1.384
 0NW  C36  C35  aromatic  1.387  0.020  1.387
 0NW  C37  C38  aromatic  1.385  0.020  1.385
 0NW  C35  C34  aromatic  1.395  0.020  1.395
 0NW  N46  C44  double    1.279  0.020  1.279
 0NW  N45  C44  single    1.361  0.020  1.361
 0NW  C44  C3   single    1.489  0.020  1.489
 0NW  C38  C39  aromatic  1.384  0.020  1.384
 0NW  C34  C39  aromatic  1.394  0.020  1.394
 0NW  C34  C32  single    1.479  0.020  1.479
 0NW  O27  S25  double    1.454  0.020  1.454
 0NW  C3   C2   aromatic  1.393  0.020  1.393
 0NW  C3   C4   aromatic  1.390  0.020  1.390
 0NW  C32  C33  aromatic  1.390  0.020  1.390
 0NW  C32  C31  aromatic  1.395  0.020  1.395
 0NW  C33  C28  aromatic  1.388  0.020  1.388
 0NW  C2   C1   aromatic  1.387  0.020  1.387
 0NW  O10  C9   double    1.226  0.020  1.226
 0NW  C4   C5   aromatic  1.389  0.020  1.389
 0NW  N24  S25  single    1.640  0.020  1.640
 0NW  N24  C8   single    1.451  0.020  1.451
 0NW  S25  C28  single    1.777  0.020  1.777
 0NW  S25  O26  double    1.451  0.020  1.451
 0NW  C28  C29  aromatic  1.387  0.020  1.387
 0NW  C31  C30  aromatic  1.386  0.020  1.386
 0NW  C1   C6   aromatic  1.388  0.020  1.388
 0NW  C9   C8   single    1.534  0.020  1.534
 0NW  C9   N11  single    1.340  0.020  1.340
 0NW  C29  C30  aromatic  1.387  0.020  1.387
 0NW  C5   C6   aromatic  1.391  0.020  1.391
 0NW  C5   C7   single    1.499  0.020  1.499
 0NW  C8   C7   single    1.541  0.020  1.541
 0NW  C12  N11  single    1.457  0.020  1.457
 0NW  C12  C13  single    1.522  0.020  1.522
 0NW  N11  C16  single    1.454  0.020  1.454
 0NW  C13  C14  single    1.528  0.020  1.528
 0NW  C16  C15  single    1.523  0.020  1.523
 0NW  C14  C15  single    1.530  0.020  1.530
 0NW  C14  C17  single    1.526  0.020  1.526
 0NW  C17  C18  single    1.522  0.020  1.522
 0NW  C18  N19  single    1.456  0.020  1.456
 0NW  C1   H1   single    0.930  0.020  1.080
 0NW  C2   H2   single    0.930  0.020  1.080
 0NW  C7   H3   single    0.970  0.020  1.090
 0NW  C7   H4   single    0.970  0.020  1.090
 0NW  C8   H5   single    0.970  0.020  1.090
 0NW  C12  H6   single    0.970  0.020  1.090
 0NW  C12  H7   single    0.970  0.020  1.090
 0NW  C13  H8   single    0.970  0.020  1.090
 0NW  C13  H9   single    0.970  0.020  1.090
 0NW  C14  H10  single    0.970  0.020  1.090
 0NW  C15  H11  single    0.970  0.020  1.090
 0NW  C15  H12  single    0.970  0.020  1.090
 0NW  C16  H13  single    0.970  0.020  1.090
 0NW  C16  H14  single    0.970  0.020  1.090
 0NW  C30  H15  single    0.930  0.020  1.080
 0NW  C31  H16  single    0.930  0.020  1.080
 0NW  C33  H17  single    0.930  0.020  1.080
 0NW  N46  H18  single    0.890  0.020  1.040
 0NW  N45  H19  single    0.890  0.020  1.040
 0NW  N45  H20  single    0.890  0.020  1.040
 0NW  C4   H21  single    0.930  0.020  1.080
 0NW  N24  H22  single    0.890  0.020  1.040
 0NW  C39  H23  single    0.930  0.020  1.080
 0NW  C38  H24  single    0.930  0.020  1.080
 0NW  C36  H25  single    0.930  0.020  1.080
 0NW  C29  H26  single    0.930  0.020  1.080
 0NW  C17  H27  single    0.970  0.020  1.090
 0NW  C17  H28  single    0.970  0.020  1.090
 0NW  C18  H29  single    0.970  0.020  1.090
 0NW  C18  H30  single    0.970  0.020  1.090
 0NW  N19  H31  single    0.890  0.020  1.040
 0NW  N19  H32  single    0.890  0.020  1.040
 0NW  C6   H34  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0NW  H1   C1   C6   119.87  3.000
 0NW  H1   C1   C2   119.91  3.000
 0NW  C6   C1   C2   120.22  3.000
 0NW  H2   C2   C3   120.33  3.000
 0NW  H2   C2   C1   119.84  3.000
 0NW  C3   C2   C1   119.82  3.000
 0NW  C4   C3   C44  119.13  3.000
 0NW  C4   C3   C2   119.43  3.000
 0NW  C44  C3   C2   121.39  3.000
 0NW  H5   C8   N24  108.71  3.000
 0NW  H5   C8   C9   111.75  3.000
 0NW  N24  C8   C9   108.38  3.000
 0NW  H5   C8   C7   108.27  3.000
 0NW  C9   C8   C7   109.83  3.000
 0NW  N24  C8   C7   109.89  3.000
 0NW  O10  C9   N11  123.43  3.000
 0NW  N11  C9   C8   118.75  3.000
 0NW  O10  C9   C8   117.76  3.000
 0NW  H7   C12  H6   107.66  3.000
 0NW  H7   C12  N11  108.22  3.000
 0NW  H6   C12  N11  109.74  3.000
 0NW  H7   C12  C13  110.09  3.000
 0NW  H6   C12  C13  111.32  3.000
 0NW  N11  C12  C13  109.75  3.000
 0NW  H9   C13  H8   107.04  3.000
 0NW  H9   C13  C14  109.80  3.000
 0NW  H8   C13  C14  110.17  3.000
 0NW  H9   C13  C12  108.86  3.000
 0NW  H8   C13  C12  108.98  3.000
 0NW  C14  C13  C12  111.86  3.000
 0NW  H10  C14  C17  108.31  3.000
 0NW  H10  C14  C15  107.82  3.000
 0NW  C17  C14  C15  112.24  3.000
 0NW  H10  C14  C13  107.70  3.000
 0NW  C17  C14  C13  110.79  3.000
 0NW  C15  C14  C13  109.82  3.000
 0NW  H12  C15  H11  107.01  3.000
 0NW  H12  C15  C16  109.30  3.000
 0NW  H11  C15  C16  108.00  3.000
 0NW  H12  C15  C14  109.38  3.000
 0NW  H11  C15  C14  111.12  3.000
 0NW  C16  C15  C14  111.89  3.000
 0NW  H14  C16  H13  106.15  3.000
 0NW  H14  C16  N11  111.42  3.000
 0NW  H13  C16  N11  107.67  3.000
 0NW  H14  C16  C15  110.70  3.000
 0NW  H13  C16  C15  109.75  3.000
 0NW  N11  C16  C15  110.99  3.000
 0NW  H15  C30  C29  119.82  3.000
 0NW  H15  C30  C31  119.85  3.000
 0NW  C29  C30  C31  120.33  3.000
 0NW  H16  C31  C32  119.59  3.000
 0NW  H16  C31  C30  119.48  3.000
 0NW  C32  C31  C30  120.93  3.000
 0NW  C34  C32  C33  121.31  3.000
 0NW  C33  C32  C31  118.91  3.000
 0NW  C34  C32  C31  119.76  3.000
 0NW  H17  C33  C28  120.42  3.000
 0NW  H17  C33  C32  120.00  3.000
 0NW  C28  C33  C32  119.58  3.000
 0NW  C39  C34  C35  117.33  3.000
 0NW  C39  C34  C32  119.42  3.000
 0NW  C35  C34  C32  123.24  3.000
 0NW  CL1  C35  C36  117.87  3.000
 0NW  C36  C35  C34  121.82  3.000
 0NW  CL1  C35  C34  120.30  3.000
 0NW  N45  C44  N46  120.78  3.000
 0NW  N45  C44  C3   115.11  3.000
 0NW  N46  C44  C3   124.06  3.000
 0NW  H18  N46  C44  110.57  3.000
 0NW  H20  N45  H19  114.67  3.000
 0NW  H20  N45  C44  116.72  3.000
 0NW  H19  N45  C44  118.49  3.000
 0NW  H21  C4   C5   119.19  3.000
 0NW  H21  C4   C3   119.62  3.000
 0NW  C5   C4   C3   121.18  3.000
 0NW  C6   C5   C4   118.72  3.000
 0NW  C6   C5   C7   120.60  3.000
 0NW  C4   C5   C7   120.56  3.000
 0NW  H22  N24  S25  113.46  3.000
 0NW  H22  N24  C8   113.07  3.000
 0NW  S25  N24  C8   120.69  3.000
 0NW  O26  S25  O27  120.16  3.000
 0NW  O26  S25  C28  107.36  3.000
 0NW  O27  S25  C28  108.75  3.000
 0NW  O26  S25  N24  108.02  3.000
 0NW  C28  S25  N24  106.34  3.000
 0NW  O27  S25  N24  105.44  3.000
 0NW  C29  C28  S25  119.79  3.000
 0NW  C29  C28  C33  121.68  3.000
 0NW  S25  C28  C33  118.51  3.000
 0NW  H23  C39  C38  118.89  3.000
 0NW  H23  C39  C34  119.02  3.000
 0NW  C38  C39  C34  122.08  3.000
 0NW  H24  C38  C37  120.94  3.000
 0NW  H24  C38  C39  120.33  3.000
 0NW  C37  C38  C39  118.74  3.000
 0NW  C36  C37  CL2  119.10  3.000
 0NW  C36  C37  C38  121.17  3.000
 0NW  CL2  C37  C38  119.73  3.000
 0NW  H25  C36  C37  120.77  3.000
 0NW  H25  C36  C35  120.37  3.000
 0NW  C37  C36  C35  118.86  3.000
 0NW  H26  C29  C28  121.15  3.000
 0NW  H26  C29  C30  120.28  3.000
 0NW  C28  C29  C30  118.57  3.000
 0NW  C16  N11  C12  112.41  3.000
 0NW  C16  N11  C9   126.43  3.000
 0NW  C12  N11  C9   120.53  3.000
 0NW  H32  N19  H31  105.46  3.000
 0NW  H32  N19  C18  109.24  3.000
 0NW  H31  N19  C18  109.32  3.000
 0NW  H34  C6   C5   119.70  3.000
 0NW  H34  C6   C1   119.69  3.000
 0NW  C5   C6   C1   120.61  3.000
 0NW  H4   C7   H3   106.79  3.000
 0NW  H4   C7   C5   110.29  3.000
 0NW  H3   C7   C5   111.27  3.000
 0NW  H4   C7   C8   109.34  3.000
 0NW  H3   C7   C8   108.38  3.000
 0NW  C5   C7   C8   110.66  3.000
 0NW  H28  C17  H27  106.43  3.000
 0NW  H28  C17  C18  109.43  3.000
 0NW  H27  C17  C18  108.63  3.000
 0NW  H28  C17  C14  109.48  3.000
 0NW  H27  C17  C14  108.48  3.000
 0NW  C18  C17  C14  114.10  3.000
 0NW  H30  C18  H29  106.21  3.000
 0NW  H30  C18  N19  113.54  3.000
 0NW  H29  C18  N19  107.64  3.000
 0NW  H30  C18  C17  108.64  3.000
 0NW  H29  C18  C17  109.95  3.000
 0NW  N19  C18  C17  110.74  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
 0NW  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 0NW  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 0NW  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 0NW  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 0NW  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 0NW  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 0NW  CONST_07  C34  C32  C31  C30  180.00   0.0  0
 0NW  CONST_08  C33  C32  C31  C30    0.00   0.0  0
 0NW  CONST_09  C33  C28  C29  C30    0.00   0.0  0
 0NW  CONST_12  C28  C33  C32  C31    0.00   0.0  0
 0NW  CONST_13  C28  C29  C30  C31    0.00   0.0  0
 0NW  CONST_14  C36  C35  C34  C32  180.00   0.0  0
 0NW  CONST_15  C38  C39  C34  C32  180.00   0.0  0
 0NW  CONST_16  C29  C28  C33  C32    0.00   0.0  0
 0NW  CONST_17  C29  C30  C31  C32    0.00   0.0  0
 0NW  CONST_20  C37  C36  C35  C34    0.00   0.0  0
 0NW  CONST_21  C37  C38  C39  C34    0.00   0.0  0
 0NW  CONST_22  C28  C33  C32  C34  180.00   0.0  0
 0NW  CONST_23  C38  C37  C36  C35    0.00   0.0  0
 0NW  CONST_24  C38  C39  C34  C35    0.00   0.0  0
 0NW  CONST_25  C36  C37  C38  C39    0.00   0.0  0
 0NW  CONST_26  C36  C35  C34  C39    0.00   0.0  0
 0NW  CONST_27  C44  C3   C2   C1   180.00   0.0  0
 0NW  CONST_28  C7   C5   C6   C1   180.00   0.0  0
 0NW  CONST_29  C7   C5   C4   C3   180.00   0.0  0
 0NW  CONST_30  S25  C28  C29  C30  180.00   0.0  0
 0NW  CONST_31  CL1  C35  C34  C32    0.00   0.0  0
 0NW  CONST_32  S25  C28  C33  C32  180.00   0.0  0
 0NW  CONST_33  CL2  C37  C36  C35  180.00   0.0  0
 0NW  CONST_34  C5   C4   C3   C44  180.00   0.0  0
 0NW  CONST_35  CL2  C37  C38  C39  180.00   0.0  0
 0NW  CONST_36  CL1  C35  C34  C39  180.00   0.0  0
 0NW  CONST_37  CL1  C35  C36  C37  180.00   0.0  0
 0NW  CONST_38  H21  C4   C3   C2   180.00   0.0  0
 0NW  CONST_39  H34  C6   C1   C2   180.00   0.0  0
 0NW  CONST_40  H1   C1   C2   C3   180.00   0.0  0
 0NW  CONST_41  H17  C33  C32  C31  180.00   0.0  0
 0NW  CONST_42  H26  C29  C30  C31  180.00   0.0  0
 0NW  CONST_43  H23  C39  C34  C32    0.00   0.0  0
 0NW  CONST_44  H15  C30  C31  C32  180.00   0.0  0
 0NW  CONST_45  H16  C31  C32  C33  180.00   0.0  0
 0NW  CONST_46  H25  C36  C35  C34  180.00   0.0  0
 0NW  CONST_47  H24  C38  C39  C34  180.00   0.0  0
 0NW  CONST_48  H2   C2   C3   C4   180.00   0.0  0
 0NW  CONST_49  C12  N11  C9   C8   180.00   0.0  0
 0NW  CONST_50  C16  N11  C9   C8     0.00   0.0  0
 0NW  CONST_51  O10  C9   N11  C12    0.00   0.0  0
 0NW  CONST_52  O10  C9   N11  C16  180.00   0.0  0
 0NW  CONST_53  H18  N46  C44  C3     0.00   0.0  0
 0NW  CONST_55  H20  N45  C44  C3   180.00   0.0  0
 0NW  Var_01    C15  C16  N11  C12   59.37  30.0  1
 0NW  Var_02    C16  N11  C12  C13  -60.31  30.0  1
 0NW  Var_03    N11  C12  C13  C14   56.77  30.0  1
 0NW  Var_04    N11  C16  C15  C14  -54.22  30.0  1
 0NW  Var_05    N46  C44  C3   C2   138.58  30.0  2
 0NW  Var_06    C4   C5   C7   C8    80.86  30.0  2
 0NW  Var_07    O27  S25  C28  C33  -41.54  30.0  1
 0NW  Var_08    C28  S25  N24  C8    60.55  30.0  3
 0NW  Var_09    N19  C18  C17  C14  175.24  30.0  3
 0NW  Var_10    H31  N19  C18  C17  178.87  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
 0NW  chir_01  C8   N24  C9   C7   positiv
 0NW  chir_02  C14  C13  C15  C17  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
 0NW  plan-1  C1   0.020
 0NW  plan-1  C2   0.020
 0NW  plan-1  C3   0.020
 0NW  plan-1  C44  0.020
 0NW  plan-1  C4   0.020
 0NW  plan-1  C5   0.020
 0NW  plan-1  C6   0.020
 0NW  plan-1  H1   0.020
 0NW  plan-1  H2   0.020
 0NW  plan-1  H21  0.020
 0NW  plan-1  H34  0.020
 0NW  plan-1  C7   0.020
 0NW  plan-2  C30  0.020
 0NW  plan-2  C31  0.020
 0NW  plan-2  C32  0.020
 0NW  plan-2  C33  0.020
 0NW  plan-2  C34  0.020
 0NW  plan-2  S25  0.020
 0NW  plan-2  C28  0.020
 0NW  plan-2  C29  0.020
 0NW  plan-2  H15  0.020
 0NW  plan-2  H16  0.020
 0NW  plan-2  H17  0.020
 0NW  plan-2  H26  0.020
 0NW  plan-3  C32  0.020
 0NW  plan-3  C34  0.020
 0NW  plan-3  C35  0.020
 0NW  plan-3  C39  0.020
 0NW  plan-3  C38  0.020
 0NW  plan-3  C37  0.020
 0NW  plan-3  CL2  0.020
 0NW  plan-3  C36  0.020
 0NW  plan-3  CL1  0.020
 0NW  plan-3  H23  0.020
 0NW  plan-3  H24  0.020
 0NW  plan-3  H25  0.020
 0NW  plan-4  C8   0.020
 0NW  plan-4  C9   0.020
 0NW  plan-4  C12  0.020
 0NW  plan-4  C16  0.020
 0NW  plan-4  N11  0.020
 0NW  plan-4  O10  0.020
 0NW  plan-5  C3   0.020
 0NW  plan-5  C44  0.020
 0NW  plan-5  N46  0.020
 0NW  plan-5  N45  0.020
 0NW  plan-5  H18  0.020
 0NW  plan-5  H19  0.020
 0NW  plan-5  H20  0.020

