# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:03:40 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CC[C@H](CC4)N5CCCC5)c(Nc6ccccc6)c3
#
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
 UWN  UWN  '[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}'  ligand  82  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UWN
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
 UWN  N3   N  NH1   0  -0.804  -0.1479   3.0599   0.6823
 UWN  N4   N  NT    0  -0.441   4.0047  -0.1011   1.4787
 UWN  N2   N  NT    0  -0.426  -3.2121   0.7762  -0.3856
 UWN  N1   N  NR5   0  -0.438  -6.1642  -2.2366  -0.6659
 UWN  OAA  O  O     0  -0.489   2.7267  -1.4994   2.7203
 UWN  OAB  O  O     0  -0.482  -1.7818   1.9457  -1.6913
 UWN  CAE  C  CR16  0  -0.243  -3.6009   3.8119   1.7595
 UWN  CAF  C  CR16  0  -0.330  -1.5672   4.9556   0.2653
 UWN  CAG  C  CR16  0  -0.297  -2.3914   3.1483   1.6190
 UWN  CAH  C  CR16  0  -0.295   0.6751  -1.0455   0.6636
 UWN  CAI  C  CR16  0  -0.245  -0.5073  -0.5767   0.1185
 UWN  CAJ  C  CR16  0  -0.362   1.2717   1.2165   1.2127
 UWN  CAM  C  CH2   0  -0.455  -7.3828  -4.1671  -0.2068
 UWN  CAN  C  CH2   0  -0.475  -8.1535  -3.3893  -1.2861
 UWN  CAQ  C  CH2   0  -0.451  -5.1268  -0.2000  -1.5505
 UWN  CAR  C  CH2   0  -0.448  -4.2688  -1.2277   0.5484
 UWN  CAU  C  CH2   0  -0.280  -6.5160  -3.1026   0.4490
 UWN  CAV  C  CH2   0  -0.278  -7.4088  -2.0504  -1.4036
 UWN  CAX  C  CH2   0  -0.320   5.2362  -0.4859   2.1478
 UWN  CAY  C  CH2   0  -0.307  -4.3704   1.0755  -1.2067
 UWN  CAZ  C  CH2   0  -0.333  -3.5588   0.0851   0.8418
 UWN  CBD  C  CR6   0   0.335  -1.3702   3.7035   0.8485
 UWN  CBE  C  CR6   0  -0.061   1.5837  -0.1337   1.1902
 UWN  CBF  C  CR6   0   0.371   0.0761   1.6980   0.6714
 UWN  CBG  C  CR6   0  -0.140  -0.8218   0.7790   0.1042
 UWN  CBI  C  CH1   0  -0.032  -5.5160  -0.9919  -0.3019
 UWN  H1   H  HNH1  0   0.398   0.6720   3.6446   0.7035
 UWN  H3   H  HCR6  0   0.253  -4.3842   3.3594   2.3544
 UWN  H6   H  HCR6  0   0.260  -0.7784   5.3991  -0.3302
 UWN  H9   H  HCR6  0   0.268  -2.2353   2.2078   2.1315
 UWN  H10  H  HCR6  0   0.260   0.8950  -2.1045   0.6564
 UWN  H11  H  HCR6  0   0.268  -1.1942  -1.2820  -0.3346
 UWN  H12  H  HCR6  0   0.275   1.9602   1.9233   1.6625
 UWN  H13  H  HCH2  0   0.233  -8.0363  -4.6679   0.5072
 UWN  H14  H  HCH2  0   0.230  -6.7502  -4.9310  -0.6617
 UWN  H15  H  HCH2  0   0.237  -8.1710  -3.9291  -2.2329
 UWN  H16  H  HCH2  0   0.233  -9.1912  -3.2240  -0.9966
 UWN  H17  H  HCH2  0   0.250  -6.0101   0.0817  -2.1266
 UWN  H18  H  HCH2  0   0.227  -4.5072  -0.8322  -2.1944
 UWN  H19  H  HCH2  0   0.229  -3.5915  -1.9119   0.0270
 UWN  H20  H  HCH2  0   0.252  -4.5299  -1.6900   1.5017
 UWN  H21  H  HCH2  0   0.235  -5.6303  -3.5224   0.9269
 UWN  H22  H  HCH2  0   0.188  -7.0873  -2.5641   1.2256
 UWN  H23  H  HCH2  0   0.193  -8.0135  -1.2420  -0.9604
 UWN  H24  H  HCH2  0   0.232  -7.2168  -1.7721  -2.4407
 UWN  H25  H  HCH2  0   0.246   5.7714   0.4313   2.4145
 UWN  H26  H  HCH2  0   0.267   5.0010  -1.0040   3.0732
 UWN  H28  H  HCH2  0   0.236  -5.0228   1.7630  -0.6548
 UWN  H29  H  HCH2  0   0.267  -4.0523   1.5863  -2.1112
 UWN  H30  H  HCH2  0   0.277  -2.6746  -0.0835   1.4509
 UWN  H31  H  HCH2  0   0.249  -4.2259   0.7346   1.4217
 UWN  H32  H  HCH1  0   0.183  -6.2065  -0.3614   0.2961
 UWN  C1   C  CR16  0  -0.277  -3.8003   5.0527   1.1696
 UWN  C2   C  CR16  0  -0.251  -2.7682   5.6254   0.4360
 UWN  C3   C  CH2   0  -0.320   4.2412   0.6105   0.2326
 UWN  C4   C  CH2   0  -0.448   5.0939  -0.2226  -0.7166
 UWN  C5   C  CH2   0  -0.454   6.1098  -1.3514   1.2517
 UWN  C6   C  CH1   0  -0.031   6.4118  -0.6500  -0.0732
 UWN  H2   H  HCR6  0   0.250  -4.7427   5.5711   1.2870
 UWN  H4   H  HCR6  0   0.254  -2.9040   6.5967  -0.0222
 UWN  H5   H  HCH2  0   0.277   3.3009   0.8622  -0.2484
 UWN  H7   H  HCH2  0   0.245   4.7468   1.5536   0.4608
 UWN  H8   H  HCH2  0   0.228   4.5353  -1.1129  -1.0242
 UWN  H27  H  HCH2  0   0.252   5.2694   0.3758  -1.6124
 UWN  H33  H  HCH2  0   0.249   7.0301  -1.5789   1.7927
 UWN  H34  H  HCH2  0   0.229   5.6085  -2.3034   1.0511
 UWN  C8   C  CH2   0  -0.283   8.4781  -1.8923  -0.4179
 UWN  C9   C  CH2   0  -0.465   9.2230  -2.4860  -1.6142
 UWN  C10  C  CH2   0  -0.462   8.5530  -1.8370  -2.8409
 UWN  C7   C  CH2   0  -0.283   7.4960  -0.9070  -2.2464
 UWN  N5   N  NT    0  -0.435   7.1819  -1.5053  -0.9567
 UWN  H35  H  HCH1  0   0.183   6.9878   0.2691   0.1586
 UWN  H36  H  HCH2  0   0.235   8.3775  -2.6031   0.4029
 UWN  H37  H  HCH2  0   0.190   9.0225  -1.0154  -0.0262
 UWN  H38  H  HCH2  0   0.233  10.2903  -2.2735  -1.5581
 UWN  H39  H  HCH2  0   0.234   9.1128  -3.5703  -1.6402
 UWN  H40  H  HCH2  0   0.233   9.2576  -1.2876  -3.4645
 UWN  H41  H  HCH2  0   0.233   8.0865  -2.5942  -3.4719
 UWN  H42  H  HCH2  0   0.189   7.9047   0.1115  -2.1271
 UWN  H43  H  HCH2  0   0.235   6.6118  -0.8283  -2.8799
 UWN  CBB  C  C     0   0.516   2.8285  -0.6440   1.8496
 UWN  CBC  C  C     0   0.524  -1.9919   1.2348  -0.7170

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
 UWN  OAA  CBB  double    1.225  0.020  1.225
 UWN  CBB  N4   single    1.348  0.020  1.348
 UWN  CBB  CBE  single    1.498  0.020  1.498
 UWN  N4   CAX  single    1.453  0.020  1.453
 UWN  CAJ  CBE  aromatic  1.386  0.020  1.386
 UWN  CAJ  CBF  aromatic  1.398  0.020  1.398
 UWN  CBE  CAH  aromatic  1.391  0.020  1.391
 UWN  N3   CBF  single    1.380  0.020  1.380
 UWN  N3   CBD  single    1.391  0.020  1.391
 UWN  CBF  CBG  aromatic  1.404  0.020  1.404
 UWN  CAH  CAI  aromatic  1.384  0.020  1.384
 UWN  CAF  CBD  aromatic  1.395  0.020  1.395
 UWN  CBD  CAG  aromatic  1.395  0.020  1.395
 UWN  CBG  CAI  aromatic  1.392  0.020  1.392
 UWN  CBG  CBC  single    1.500  0.020  1.500
 UWN  CAZ  CAR  single    1.521  0.020  1.521
 UWN  CAZ  N2   single    1.451  0.020  1.451
 UWN  CAR  CBI  single    1.528  0.020  1.528
 UWN  CAG  CAE  aromatic  1.387  0.020  1.387
 UWN  CAU  CAM  single    1.521  0.020  1.521
 UWN  CAU  N1   single    1.455  0.020  1.455
 UWN  CBC  N2   single    1.345  0.020  1.345
 UWN  CBC  OAB  double    1.224  0.020  1.224
 UWN  N2   CAY  single    1.451  0.020  1.451
 UWN  CBI  N1   single    1.450  0.020  1.450
 UWN  CBI  CAQ  single    1.529  0.020  1.529
 UWN  CAM  CAN  single    1.537  0.020  1.537
 UWN  N1   CAV  single    1.459  0.020  1.459
 UWN  CAY  CAQ  single    1.522  0.020  1.522
 UWN  CAN  CAV  single    1.537  0.020  1.537
 UWN  N3   H1   single    0.860  0.020  1.020
 UWN  CAE  H3   single    0.930  0.020  1.080
 UWN  CAF  H6   single    0.930  0.020  1.080
 UWN  CAG  H9   single    0.930  0.020  1.080
 UWN  CAH  H10  single    0.930  0.020  1.080
 UWN  CAI  H11  single    0.930  0.020  1.080
 UWN  CAJ  H12  single    0.930  0.020  1.080
 UWN  CAM  H13  single    0.970  0.020  1.090
 UWN  CAM  H14  single    0.970  0.020  1.090
 UWN  CAN  H15  single    0.970  0.020  1.090
 UWN  CAN  H16  single    0.970  0.020  1.090
 UWN  CAQ  H17  single    0.970  0.020  1.090
 UWN  CAQ  H18  single    0.970  0.020  1.090
 UWN  CAR  H19  single    0.970  0.020  1.090
 UWN  CAR  H20  single    0.970  0.020  1.090
 UWN  CAU  H21  single    0.970  0.020  1.090
 UWN  CAU  H22  single    0.970  0.020  1.090
 UWN  CAV  H23  single    0.970  0.020  1.090
 UWN  CAV  H24  single    0.970  0.020  1.090
 UWN  CAX  H25  single    0.970  0.020  1.090
 UWN  CAX  H26  single    0.970  0.020  1.090
 UWN  CAY  H28  single    0.970  0.020  1.090
 UWN  CAY  H29  single    0.970  0.020  1.090
 UWN  CAZ  H30  single    0.970  0.020  1.090
 UWN  CAZ  H31  single    0.970  0.020  1.090
 UWN  CBI  H32  single    0.970  0.020  1.090
 UWN  CAE  C1   aromatic  1.388  0.020  1.388
 UWN  CAF  C2   aromatic  1.386  0.020  1.386
 UWN  N4   C3   single    1.454  0.020  1.454
 UWN  C3   C4   single    1.524  0.020  1.524
 UWN  CAX  C5   single    1.522  0.020  1.522
 UWN  C4   C6   single    1.528  0.020  1.528
 UWN  C1   C2   aromatic  1.390  0.020  1.390
 UWN  C5   C6   single    1.529  0.020  1.529
 UWN  C1   H2   single    0.930  0.020  1.080
 UWN  C2   H4   single    0.930  0.020  1.080
 UWN  C3   H5   single    0.970  0.020  1.090
 UWN  C3   H7   single    0.970  0.020  1.090
 UWN  C4   H8   single    0.970  0.020  1.090
 UWN  C4   H27  single    0.970  0.020  1.090
 UWN  C5   H33  single    0.970  0.020  1.090
 UWN  C5   H34  single    0.970  0.020  1.090
 UWN  C6   N5   single    1.451  0.020  1.451
 UWN  N5   C8   single    1.456  0.020  1.456
 UWN  C8   C9   single    1.529  0.020  1.529
 UWN  C9   C10  single    1.541  0.020  1.541
 UWN  C10  C7   single    1.528  0.020  1.528
 UWN  C7   N5   single    1.456  0.020  1.456
 UWN  C6   H35  single    0.970  0.020  1.090
 UWN  C8   H36  single    0.970  0.020  1.090
 UWN  C8   H37  single    0.970  0.020  1.090
 UWN  C9   H38  single    0.970  0.020  1.090
 UWN  C9   H39  single    0.970  0.020  1.090
 UWN  C10  H40  single    0.970  0.020  1.090
 UWN  C10  H41  single    0.970  0.020  1.090
 UWN  C7   H42  single    0.970  0.020  1.090
 UWN  C7   H43  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
 UWN  H1   N3   CBF  116.16  3.000
 UWN  H1   N3   CBD  116.36  3.000
 UWN  CBF  N3   CBD  126.86  3.000
 UWN  C3   N4   CBB  125.10  3.000
 UWN  C3   N4   CAX  112.72  3.000
 UWN  CBB  N4   CAX  120.41  3.000
 UWN  CBC  N2   CAZ  126.00  3.000
 UWN  CBC  N2   CAY  120.95  3.000
 UWN  CAZ  N2   CAY  112.73  3.000
 UWN  CBI  N1   CAV  113.50  3.000
 UWN  CAV  N1   CAU  104.90  3.000
 UWN  CBI  N1   CAU  115.26  3.000
 UWN  C1   CAE  H3   120.21  3.000
 UWN  C1   CAE  CAG  120.66  3.000
 UWN  H3   CAE  CAG  119.12  3.000
 UWN  C2   CAF  H6   120.07  3.000
 UWN  C2   CAF  CBD  120.31  3.000
 UWN  H6   CAF  CBD  119.62  3.000
 UWN  H9   CAG  CBD  120.13  3.000
 UWN  H9   CAG  CAE  119.58  3.000
 UWN  CBD  CAG  CAE  120.28  3.000
 UWN  H10  CAH  CBE  120.77  3.000
 UWN  H10  CAH  CAI  120.19  3.000
 UWN  CBE  CAH  CAI  119.02  3.000
 UWN  H11  CAI  CBG  119.10  3.000
 UWN  H11  CAI  CAH  119.06  3.000
 UWN  CBG  CAI  CAH  121.81  3.000
 UWN  H12  CAJ  CBF  118.63  3.000
 UWN  H12  CAJ  CBE  119.92  3.000
 UWN  CBF  CAJ  CBE  121.45  3.000
 UWN  H14  CAM  H13  107.40  3.000
 UWN  H14  CAM  CAU  109.83  3.000
 UWN  H13  CAM  CAU  112.39  3.000
 UWN  H14  CAM  CAN  110.61  3.000
 UWN  H13  CAM  CAN  113.07  3.000
 UWN  CAU  CAM  CAN  103.55  3.000
 UWN  H16  CAN  H15  106.88  3.000
 UWN  H16  CAN  CAV  110.46  3.000
 UWN  H15  CAN  CAV  111.89  3.000
 UWN  H16  CAN  CAM  111.56  3.000
 UWN  H15  CAN  CAM  111.55  3.000
 UWN  CAV  CAN  CAM  104.57  3.000
 UWN  H18  CAQ  H17  107.26  3.000
 UWN  H18  CAQ  CBI  108.99  3.000
 UWN  H17  CAQ  CBI  111.02  3.000
 UWN  H18  CAQ  CAY  109.60  3.000
 UWN  H17  CAQ  CAY  107.76  3.000
 UWN  CBI  CAQ  CAY  112.09  3.000
 UWN  H20  CAR  H19  107.42  3.000
 UWN  H20  CAR  CBI  110.87  3.000
 UWN  H19  CAR  CBI  109.66  3.000
 UWN  H20  CAR  CAZ  107.99  3.000
 UWN  H19  CAR  CAZ  110.03  3.000
 UWN  CBI  CAR  CAZ  110.80  3.000
 UWN  H22  CAU  H21  107.44  3.000
 UWN  H22  CAU  CAM  110.46  3.000
 UWN  H21  CAU  CAM  112.48  3.000
 UWN  H22  CAU  N1   111.95  3.000
 UWN  H21  CAU  N1   111.63  3.000
 UWN  CAM  CAU  N1   102.94  3.000
 UWN  H24  CAV  H23  106.96  3.000
 UWN  H24  CAV  CAN  112.35  3.000
 UWN  H23  CAV  CAN  110.02  3.000
 UWN  H24  CAV  N1   111.29  3.000
 UWN  H23  CAV  N1   110.99  3.000
 UWN  CAN  CAV  N1   105.28  3.000
 UWN  C5   CAX  H26  110.78  3.000
 UWN  C5   CAX  H25  109.83  3.000
 UWN  H26  CAX  H25  107.32  3.000
 UWN  C5   CAX  N4   111.47  3.000
 UWN  H26  CAX  N4   109.58  3.000
 UWN  H25  CAX  N4   107.73  3.000
 UWN  H29  CAY  H28  107.36  3.000
 UWN  H29  CAY  CAQ  110.58  3.000
 UWN  H28  CAY  CAQ  110.08  3.000
 UWN  H29  CAY  N2   109.54  3.000
 UWN  H28  CAY  N2   108.62  3.000
 UWN  CAQ  CAY  N2   110.58  3.000
 UWN  H31  CAZ  H30  106.88  3.000
 UWN  H31  CAZ  CAR  109.22  3.000
 UWN  H30  CAZ  CAR  110.73  3.000
 UWN  H31  CAZ  N2   108.10  3.000
 UWN  H30  CAZ  N2   110.71  3.000
 UWN  CAR  CAZ  N2   111.07  3.000
 UWN  CAG  CBD  CAF  119.00  3.000
 UWN  CAG  CBD  N3   121.68  3.000
 UWN  CAF  CBD  N3   119.29  3.000
 UWN  CBB  CBE  CAJ  120.78  3.000
 UWN  CAJ  CBE  CAH  119.86  3.000
 UWN  CBB  CBE  CAH  119.08  3.000
 UWN  CBG  CBF  CAJ  118.54  3.000
 UWN  CBG  CBF  N3   123.03  3.000
 UWN  CAJ  CBF  N3   118.40  3.000
 UWN  CBF  CBG  CBC  121.39  3.000
 UWN  CBC  CBG  CAI  118.54  3.000
 UWN  CBF  CBG  CAI  119.26  3.000
 UWN  H32  CBI  CAR  107.20  3.000
 UWN  H32  CBI  CAQ  107.71  3.000
 UWN  CAR  CBI  CAQ  109.07  3.000
 UWN  H32  CBI  N1   110.17  3.000
 UWN  CAQ  CBI  N1   110.70  3.000
 UWN  CAR  CBI  N1   111.85  3.000
 UWN  H2   C1   C2   120.44  3.000
 UWN  H2   C1   CAE  120.48  3.000
 UWN  C2   C1   CAE  119.07  3.000
 UWN  H4   C2   C1   120.00  3.000
 UWN  H4   C2   CAF  119.35  3.000
 UWN  C1   C2   CAF  120.63  3.000
 UWN  H7   C3   H5   107.02  3.000
 UWN  H7   C3   C4   110.04  3.000
 UWN  H5   C3   C4   109.59  3.000
 UWN  H7   C3   N4   108.56  3.000
 UWN  H5   C3   N4   110.62  3.000
 UWN  C4   C3   N4   110.93  3.000
 UWN  H27  C4   H8   107.30  3.000
 UWN  H27  C4   C6   111.12  3.000
 UWN  H8   C4   C6   109.32  3.000
 UWN  H27  C4   C3   107.54  3.000
 UWN  H8   C4   C3   109.51  3.000
 UWN  C6   C4   C3   111.92  3.000
 UWN  H34  C5   H33  107.20  3.000
 UWN  H34  C5   C6   109.30  3.000
 UWN  H33  C5   C6   111.00  3.000
 UWN  H34  C5   CAX  109.86  3.000
 UWN  H33  C5   CAX  108.11  3.000
 UWN  C6   C5   CAX  111.27  3.000
 UWN  H35  C6   N5   109.88  3.000
 UWN  H35  C6   C5   107.55  3.000
 UWN  N5   C6   C5   111.23  3.000
 UWN  H35  C6   C4   107.71  3.000
 UWN  N5   C6   C4   111.49  3.000
 UWN  C5   C6   C4   108.84  3.000
 UWN  H37  C8   H36  107.23  3.000
 UWN  H37  C8   N5   111.05  3.000
 UWN  H36  C8   N5   111.69  3.000
 UWN  H37  C8   C9   110.23  3.000
 UWN  H36  C8   C9   112.38  3.000
 UWN  N5   C8   C9   104.32  3.000
 UWN  H39  C9   H38  107.11  3.000
 UWN  H39  C9   C10  110.85  3.000
 UWN  H38  C9   C10  112.63  3.000
 UWN  H39  C9   C8   110.82  3.000
 UWN  H38  C9   C8   111.16  3.000
 UWN  C10  C9   C8   104.33  3.000
 UWN  H41  C10  H40  107.19  3.000
 UWN  H41  C10  C7   110.59  3.000
 UWN  H40  C10  C7   111.29  3.000
 UWN  H41  C10  C9   110.74  3.000
 UWN  H40  C10  C9   112.75  3.000
 UWN  C7   C10  C9   104.32  3.000
 UWN  H43  C7   H42  107.24  3.000
 UWN  H43  C7   N5   111.67  3.000
 UWN  H42  C7   N5   111.30  3.000
 UWN  H43  C7   C10  112.26  3.000
 UWN  H42  C7   C10  110.33  3.000
 UWN  N5   C7   C10  104.11  3.000
 UWN  C7   N5   C8   104.18  3.000
 UWN  C7   N5   C6   114.31  3.000
 UWN  C8   N5   C6   113.82  3.000
 UWN  CBE  CBB  OAA  118.80  3.000
 UWN  CBE  CBB  N4   117.83  3.000
 UWN  OAA  CBB  N4   123.34  3.000
 UWN  CBG  CBC  OAB  118.57  3.000
 UWN  OAB  CBC  N2   123.35  3.000
 UWN  CBG  CBC  N2   117.97  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
 UWN  CONST_01  CAF  CBD  CAG  CAE     0.00   0.0  0
 UWN  CONST_02  CAF  C2   C1   CAE     0.00   0.0  0
 UWN  CONST_03  C2   CAF  CBD  CAG     0.00   0.0  0
 UWN  CONST_04  C2   C1   CAE  CAG     0.00   0.0  0
 UWN  CONST_05  CBF  CAJ  CBE  CAH     0.00   0.0  0
 UWN  CONST_06  CBF  CBG  CAI  CAH     0.00   0.0  0
 UWN  CONST_07  CAJ  CBE  CAH  CAI     0.00   0.0  0
 UWN  CONST_08  CAJ  CBF  CBG  CAI     0.00   0.0  0
 UWN  CONST_09  C1   C2   CAF  CBD     0.00   0.0  0
 UWN  CONST_10  C1   CAE  CAG  CBD     0.00   0.0  0
 UWN  CONST_11  CBG  CBF  CAJ  CBE     0.00   0.0  0
 UWN  CONST_12  CBG  CAI  CAH  CBE     0.00   0.0  0
 UWN  CONST_13  CBE  CAJ  CBF  N3    180.00   0.0  0
 UWN  CONST_14  CAI  CBG  CBF  N3    180.00   0.0  0
 UWN  CONST_15  C2   CAF  CBD  N3    180.00   0.0  0
 UWN  CONST_16  CAE  CAG  CBD  N3    180.00   0.0  0
 UWN  CONST_17  CBC  CBG  CAI  CAH   180.00   0.0  0
 UWN  CONST_18  CBB  CBE  CAH  CAI   180.00   0.0  0
 UWN  CONST_19  CBC  CBG  CBF  CAJ   180.00   0.0  0
 UWN  CONST_20  CBF  CAJ  CBE  CBB   180.00   0.0  0
 UWN  CONST_21  CBE  CBB  N4   CAX   180.00   0.0  0
 UWN  CONST_22  CBG  CBC  N2   CAY   180.00   0.0  0
 UWN  CONST_23  CBG  CBC  N2   CAZ     0.00   0.0  0
 UWN  CONST_25  H4   C2   C1   CAE   180.00   0.0  0
 UWN  CONST_26  H9   CAG  CBD  CAF   180.00   0.0  0
 UWN  CONST_27  H2   C1   C2   CAF   180.00   0.0  0
 UWN  CONST_28  H6   CAF  CBD  CAG   180.00   0.0  0
 UWN  CONST_29  H12  CAJ  CBE  CAH   180.00   0.0  0
 UWN  CONST_30  H10  CAH  CBE  CAJ   180.00   0.0  0
 UWN  CONST_31  H3   CAE  CAG  CBD   180.00   0.0  0
 UWN  CONST_32  H11  CAI  CAH  CBE   180.00   0.0  0
 UWN  CONST_33  CAX  N4   CBB  OAA     0.00   0.0  0
 UWN  CONST_35  CAZ  N2   CBC  OAB   180.00   0.0  0
 UWN  CONST_36  CAY  N2   CBC  OAB     0.00   0.0  0
 UWN  Var_01    C6   C5   CAX  N4     55.94  30.0  1
 UWN  Var_02    C6   C4   C3   N4    -55.50  30.0  1
 UWN  Var_03    CBI  CAR  CAZ  N2    -56.85  30.0  1
 UWN  Var_04    CBI  CAQ  CAY  N2     54.96  30.0  1
 UWN  Var_05    CAN  CAM  CAU  N1    -35.61  30.0  1
 UWN  Var_06    CAM  CAN  CAV  N1     11.89  30.0  1
 UWN  Var_07    CBI  N1   CAU  CAM   170.03  30.0  1
 UWN  Var_08    CAU  N1   CAV  CAN   -35.15  30.0  1
 UWN  Var_09    CAZ  N2   CAY  CAQ   -57.60  30.0  1
 UWN  Var_10    CAY  N2   CAZ  CAR    59.05  30.0  1
 UWN  Var_11    CAV  CAN  CAM  CAU    14.29  30.0  1
 UWN  Var_12    C4   C3   N4   CAX    56.93  30.0  1
 UWN  Var_13    C5   CAX  N4   C3    -57.52  30.0  1
 UWN  Var_14    C9   C8   N5   C6   -167.06  30.0  1
 UWN  Var_15    C10  C7   N5   C6    167.34  30.0  1
 UWN  Var_16    C7   C10  C9   C8      0.94  30.0  1
 UWN  Var_17    N5   C7   C10  C9    -25.99  30.0  1
 UWN  Var_18    N5   C8   C9   C10    24.44  30.0  1
 UWN  Var_19    CAJ  CBE  CBB  N4    -55.49  30.0  2
 UWN  Var_20    CBF  CBG  CBC  N2   -127.53  30.0  1
 UWN  Var_21    CBF  N3   CBD  CAF  -151.22  30.0  2
 UWN  Var_22    CBD  N3   CBF  CAJ  -145.37  30.0  2

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
 UWN  chir_01  CBI  CAR  N1  CAQ  positiv
 UWN  chir_02  C6   C4   C5  N5   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
 UWN  plan-1  N4   0.020
 UWN  plan-1  OAA  0.020
 UWN  plan-1  CAX  0.020
 UWN  plan-1  CBE  0.020
 UWN  plan-1  C3   0.020
 UWN  plan-1  CBB  0.020
 UWN  plan-2  N3   0.020
 UWN  plan-2  CAE  0.020
 UWN  plan-2  CAF  0.020
 UWN  plan-2  CAG  0.020
 UWN  plan-2  CBD  0.020
 UWN  plan-2  H3   0.020
 UWN  plan-2  H6   0.020
 UWN  plan-2  H9   0.020
 UWN  plan-2  C1   0.020
 UWN  plan-2  C2   0.020
 UWN  plan-2  H2   0.020
 UWN  plan-2  H4   0.020
 UWN  plan-3  N3   0.020
 UWN  plan-3  CAH  0.020
 UWN  plan-3  CAI  0.020
 UWN  plan-3  CAJ  0.020
 UWN  plan-3  CBE  0.020
 UWN  plan-3  CBF  0.020
 UWN  plan-3  CBG  0.020
 UWN  plan-3  H10  0.020
 UWN  plan-3  H11  0.020
 UWN  plan-3  H12  0.020
 UWN  plan-3  CBB  0.020
 UWN  plan-3  CBC  0.020
 UWN  plan-4  N2   0.020
 UWN  plan-4  OAB  0.020
 UWN  plan-4  CAY  0.020
 UWN  plan-4  CAZ  0.020
 UWN  plan-4  CBG  0.020
 UWN  plan-4  CBC  0.020

