# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:55:01 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2oc(nc2c1)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6
#
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
 UJA  UJA  (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide  ligand  84  42  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UJA
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
 UJA  C2   C   CH2   0  -0.360   1.5900   -5.0380  13.1211
 UJA  N1   N   NT    0  -0.527   2.8319   -4.5554  12.5565
 UJA  C3   C   CH2   0  -0.256   3.0263   -4.7187  11.1237
 UJA  C4   C   CH1   0  -0.214   0.4003   -4.5857  12.2733
 UJA  C5   C   CH2   0  -0.374   1.8918   -5.5458  10.5528
 UJA  N6   N   NT    0  -0.458   0.6041   -4.9634  10.8848
 UJA  C7   C   C     0   0.585   0.2423   -3.0696  12.3954
 UJA  N8   N   NH1   0  -0.616  -0.6372   -2.6634  13.3212
 UJA  O9   O   O     0  -0.475   0.9327   -2.2991  11.7474
 UJA  C10  C   CH2   0  -0.381  -0.9040   -1.2615  13.5649
 UJA  C11  C   CR5   0  -0.139  -1.8591   -0.6585  12.5811
 UJA  S12  S   S2    0   0.215  -1.4105   -0.3425  10.9466
 UJA  C13  C   CR15  0  -0.471  -2.9666    0.2696  10.5696
 UJA  C14  C   CR15  0  -0.180  -3.7944    0.2334  11.6490
 UJA  C15  C   CR15  0  -0.234  -3.1557   -0.2998  12.8023
 UJA  C16  C   C     0   0.568  -0.4184   -4.7027  10.0384
 UJA  C17  C   CH1   0  -0.216  -0.3234   -5.0187   8.5400
 UJA  O18  O   O     0  -0.494  -1.4444   -4.1873  10.4671
 UJA  C19  C   CH2   0  -0.415  -1.3809   -6.0649   8.1807
 UJA  N20  N   NH1   0  -0.596  -0.5505   -3.8218   7.7497
 UJA  C21  C   CH1   0  -0.246  -1.2726   -7.4077   8.9020
 UJA  C22  C   CH1   0  -0.059   0.3675   -2.7126   7.9927
 UJA  C23  C   CH2   0  -0.410  -2.5177   -8.2494   8.6181
 UJA  C24  C   CH2   0  -0.430  -2.4669   -9.6062   9.3119
 UJA  C25  C   CH2   0  -0.427  -1.2063  -10.3756   8.9335
 UJA  C26  C   CH2   0  -0.427   0.0429   -9.5485   9.2134
 UJA  C27  C   CH2   0  -0.425  -0.0176   -8.1920   8.5160
 UJA  C28  C   CH2   0  -0.448  -0.2195   -1.4399   7.3903
 UJA  C29  C   CH2   0  -0.435   0.6990   -0.2409   7.6018
 UJA  C30  C   CH2   0  -0.426   2.0958   -0.5059   7.0511
 UJA  C31  C   CH2   0  -0.436   2.6775   -1.7893   7.6318
 UJA  C32  C   CH2   0  -0.434   1.7482   -2.9770   7.3979
 UJA  C33  C   CR5   0   0.762   3.7547   -3.8855  13.2419
 UJA  N34  N   N     0  -0.523   4.8485   -3.3718  12.7608
 UJA  C35  C   CR56  0   0.180   5.4692   -2.8251  13.8619
 UJA  C36  C   CR56  0   0.344   4.6790   -3.0446  14.9883
 UJA  O37  O   O     0  -0.471   3.5736   -3.7287  14.5724
 UJA  C38  C   CR16  0  -0.302   6.6740   -2.1494  13.9894
 UJA  C39  C   CR6   0  -0.043   7.0208   -1.7306  15.2679
 UJA  C40  C   CR16  0  -0.243   6.2215   -1.9556  16.3849
 UJA  C41  C   CR16  0  -0.339   5.0097   -2.6321  16.2545
 UJA  CL4  CL  CL    0  -0.133   8.5250   -0.8882  15.4832
 UJA  H1   H   HCH2  0   0.305   1.4571   -4.6678  14.1350
 UJA  H2   H   HCH2  0   0.292   1.5970   -6.1292  13.1852
 UJA  H3   H   HCH2  0   0.263   3.9718   -5.2260  10.9239
 UJA  H4   H   HCH2  0   0.256   3.0573   -3.7439  10.6317
 UJA  H5   H   HCH1  0   0.298  -0.4860   -5.0889  12.6713
 UJA  H6   H   HCH2  0   0.270   1.9486   -6.5770  10.9127
 UJA  H7   H   HCH2  0   0.290   2.0289   -5.5849   9.4781
 UJA  H8   H   HNH1  0   0.406  -1.2727   -3.3340  13.7236
 UJA  H9   H   HCH2  0   0.272   0.0407   -0.7179  13.5787
 UJA  H10  H   HCH2  0   0.284  -1.3349   -1.1734  14.5615
 UJA  H11  H   HCR5  0   0.290  -3.1896    0.6196   9.5732
 UJA  H12  H   HCR5  0   0.263  -4.8207    0.5711  11.6274
 UJA  H13  H   HCR5  0   0.262  -3.6368   -0.4125  13.7645
 UJA  H14  H   HCH1  0   0.247   0.6524   -5.4161   8.2666
 UJA  H15  H   HCH2  0   0.225  -2.3680   -5.6353   8.3801
 UJA  H16  H   HCH2  0   0.232  -1.3264   -6.2323   7.1009
 UJA  H17  H   HNH1  0   0.339  -1.4954   -3.4996   7.9310
 UJA  H19  H   HCH1  0   0.217  -1.2409   -7.2335   9.9868
 UJA  H20  H   HCH1  0   0.203   0.5048   -2.5263   9.0710
 UJA  H21  H   HCH2  0   0.224  -3.4115   -7.7020   8.9306
 UJA  H22  H   HCH2  0   0.206  -2.6076   -8.3973   7.5350
 UJA  H23  H   HCH2  0   0.207  -2.4876   -9.4563  10.3970
 UJA  H24  H   HCH2  0   0.224  -3.3577  -10.1882   9.0628
 UJA  H25  H   HCH2  0   0.206  -1.2419  -10.6255   7.8674
 UJA  H26  H   HCH2  0   0.223  -1.1635  -11.3246   9.4736
 UJA  H27  H   HCH2  0   0.224   0.9370  -10.0907   8.8963
 UJA  H28  H   HCH2  0   0.208   0.1417   -9.3937  10.2936
 UJA  H29  H   HCH2  0   0.208  -0.0155   -8.3412   7.4295
 UJA  H30  H   HCH2  0   0.231   0.8859   -7.6242   8.7497
 UJA  H31  H   HCH2  0   0.226  -1.1998   -1.2408   7.8360
 UJA  H32  H   HCH2  0   0.215  -0.3844   -1.5981   6.3185
 UJA  H33  H   HCH2  0   0.211   0.7680   -0.0237   8.6729
 UJA  H34  H   HCH2  0   0.227   0.2656    0.6463   7.1346
 UJA  H35  H   HCH2  0   0.208   2.0444   -0.5950   5.9606
 UJA  H36  H   HCH2  0   0.225   2.7533    0.3405   7.2640
 UJA  H37  H   HCH2  0   0.227   3.6589   -1.9930   7.1974
 UJA  H38  H   HCH2  0   0.212   2.8356   -1.6630   8.7090
 UJA  H39  H   HCH2  0   0.211   1.6408   -3.1622   6.3235
 UJA  H40  H   HCH2  0   0.230   2.1977   -3.8763   7.8277
 UJA  H41  H   HCR6  0   0.279   7.3120   -1.9619  13.1368
 UJA  H42  H   HCR6  0   0.280   6.5389   -1.6077  17.3578
 UJA  H43  H   HCR6  0   0.282   4.3778   -2.8162  17.1128

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
 UJA  C30  C29  single    1.525  0.020  1.525
 UJA  C30  C31  single    1.524  0.020  1.524
 UJA  C28  C29  single    1.525  0.020  1.525
 UJA  C28  C22  single    1.526  0.020  1.526
 UJA  C32  C31  single    1.526  0.020  1.526
 UJA  C32  C22  single    1.526  0.020  1.526
 UJA  N20  C22  single    1.460  0.020  1.460
 UJA  N20  C17  single    1.452  0.020  1.452
 UJA  C19  C17  single    1.530  0.020  1.530
 UJA  C19  C21  single    1.528  0.020  1.528
 UJA  C17  C16  single    1.534  0.020  1.534
 UJA  C27  C21  single    1.529  0.020  1.529
 UJA  C27  C26  single    1.526  0.020  1.526
 UJA  C23  C21  single    1.530  0.020  1.530
 UJA  C23  C24  single    1.525  0.020  1.525
 UJA  C25  C26  single    1.524  0.020  1.524
 UJA  C25  C24  single    1.525  0.020  1.525
 UJA  C16  O18  double    1.226  0.020  1.226
 UJA  C16  N6   single    1.353  0.020  1.353
 UJA  C5   N6   single    1.452  0.020  1.452
 UJA  C5   C3   single    1.516  0.020  1.516
 UJA  C13  S12  aromatic  1.714  0.020  1.714
 UJA  C13  C14  aromatic  1.361  0.020  1.361
 UJA  N6   C4   single    1.453  0.020  1.453
 UJA  S12  C11  aromatic  1.724  0.020  1.724
 UJA  C3   N1   single    1.455  0.020  1.455
 UJA  C14  C15  aromatic  1.422  0.020  1.422
 UJA  O9   C7   double    1.221  0.020  1.221
 UJA  C4   C7   single    1.529  0.020  1.529
 UJA  C4   C2   single    1.529  0.020  1.529
 UJA  C7   N8   single    1.340  0.020  1.340
 UJA  N1   C2   single    1.447  0.020  1.447
 UJA  N1   C33  single    1.330  0.020  1.330
 UJA  C11  C15  aromatic  1.363  0.020  1.363
 UJA  C11  C10  single    1.498  0.020  1.498
 UJA  N34  C33  aromatic  1.301  0.020  1.301
 UJA  N34  C35  aromatic  1.377  0.020  1.377
 UJA  N8   C10  single    1.448  0.020  1.448
 UJA  C33  O37  aromatic  1.352  0.020  1.352
 UJA  C35  C38  aromatic  1.387  0.020  1.387
 UJA  C35  C36  aromatic  1.393  0.020  1.393
 UJA  C38  C39  aromatic  1.389  0.020  1.389
 UJA  O37  C36  aromatic  1.365  0.020  1.365
 UJA  C36  C41  aromatic  1.372  0.020  1.372
 UJA  C39  CL4  single    1.737  0.020  1.737
 UJA  C39  C40  aromatic  1.392  0.020  1.392
 UJA  C41  C40  aromatic  1.394  0.020  1.394
 UJA  C2   H1   single    0.970  0.020  1.090
 UJA  C2   H2   single    0.970  0.020  1.090
 UJA  C3   H3   single    0.970  0.020  1.090
 UJA  C3   H4   single    0.970  0.020  1.090
 UJA  C4   H5   single    0.970  0.020  1.090
 UJA  C5   H6   single    0.970  0.020  1.090
 UJA  C5   H7   single    0.970  0.020  1.090
 UJA  N8   H8   single    0.860  0.020  1.020
 UJA  C10  H9   single    0.970  0.020  1.090
 UJA  C10  H10  single    0.970  0.020  1.090
 UJA  C13  H11  single    0.930  0.020  1.080
 UJA  C14  H12  single    0.930  0.020  1.080
 UJA  C15  H13  single    0.930  0.020  1.080
 UJA  C17  H14  single    0.970  0.020  1.090
 UJA  C19  H15  single    0.970  0.020  1.090
 UJA  C19  H16  single    0.970  0.020  1.090
 UJA  N20  H17  single    0.890  0.020  1.040
 UJA  C21  H19  single    0.970  0.020  1.090
 UJA  C22  H20  single    0.970  0.020  1.090
 UJA  C23  H21  single    0.970  0.020  1.090
 UJA  C23  H22  single    0.970  0.020  1.090
 UJA  C24  H23  single    0.970  0.020  1.090
 UJA  C24  H24  single    0.970  0.020  1.090
 UJA  C25  H25  single    0.970  0.020  1.090
 UJA  C25  H26  single    0.970  0.020  1.090
 UJA  C26  H27  single    0.970  0.020  1.090
 UJA  C26  H28  single    0.970  0.020  1.090
 UJA  C27  H29  single    0.970  0.020  1.090
 UJA  C27  H30  single    0.970  0.020  1.090
 UJA  C28  H31  single    0.970  0.020  1.090
 UJA  C28  H32  single    0.970  0.020  1.090
 UJA  C29  H33  single    0.970  0.020  1.090
 UJA  C29  H34  single    0.970  0.020  1.090
 UJA  C30  H35  single    0.970  0.020  1.090
 UJA  C30  H36  single    0.970  0.020  1.090
 UJA  C31  H37  single    0.970  0.020  1.090
 UJA  C31  H38  single    0.970  0.020  1.090
 UJA  C32  H39  single    0.970  0.020  1.090
 UJA  C32  H40  single    0.970  0.020  1.090
 UJA  C38  H41  single    0.930  0.020  1.080
 UJA  C40  H42  single    0.930  0.020  1.080
 UJA  C41  H43  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
 UJA  H2   C2   H1   106.61  3.000
 UJA  H2   C2   C4   109.44  3.000
 UJA  H1   C2   C4   108.73  3.000
 UJA  H2   C2   N1   110.51  3.000
 UJA  H1   C2   N1   110.80  3.000
 UJA  C4   C2   N1   110.66  3.000
 UJA  C33  N1   C3   118.11  3.000
 UJA  C33  N1   C2   124.21  3.000
 UJA  C3   N1   C2   117.47  3.000
 UJA  H4   C3   H3   107.93  3.000
 UJA  H4   C3   C5   109.80  3.000
 UJA  H3   C3   C5   109.01  3.000
 UJA  H4   C3   N1   110.31  3.000
 UJA  H3   C3   N1   110.37  3.000
 UJA  C5   C3   N1   109.40  3.000
 UJA  H5   C4   C7   110.07  3.000
 UJA  H5   C4   N6   109.98  3.000
 UJA  C7   C4   N6   110.39  3.000
 UJA  H5   C4   C2   107.01  3.000
 UJA  C7   C4   C2   109.23  3.000
 UJA  N6   C4   C2   110.10  3.000
 UJA  H7   C5   H6   106.60  3.000
 UJA  H7   C5   N6   110.69  3.000
 UJA  H6   C5   N6   110.43  3.000
 UJA  H7   C5   C3   107.36  3.000
 UJA  H6   C5   C3   110.59  3.000
 UJA  N6   C5   C3   111.03  3.000
 UJA  C16  N6   C5   127.21  3.000
 UJA  C5   N6   C4   116.56  3.000
 UJA  C16  N6   C4   116.21  3.000
 UJA  O9   C7   N8   123.13  3.000
 UJA  N8   C7   C4   115.06  3.000
 UJA  O9   C7   C4   121.67  3.000
 UJA  H8   N8   C10  117.45  3.000
 UJA  H8   N8   C7   119.21  3.000
 UJA  C10  N8   C7   122.06  3.000
 UJA  H10  C10  H9   106.92  3.000
 UJA  H10  C10  C11  108.43  3.000
 UJA  H9   C10  C11  111.11  3.000
 UJA  H10  C10  N8   107.77  3.000
 UJA  H9   C10  N8   108.98  3.000
 UJA  C11  C10  N8   113.37  3.000
 UJA  C15  C11  S12  110.67  3.000
 UJA  C15  C11  C10  127.28  3.000
 UJA  S12  C11  C10  122.04  3.000
 UJA  C13  S12  C11   92.16  3.000
 UJA  H11  C13  C14  127.96  3.000
 UJA  H11  C13  S12  120.42  3.000
 UJA  C14  C13  S12  111.61  3.000
 UJA  H12  C14  C15  124.05  3.000
 UJA  H12  C14  C13  123.62  3.000
 UJA  C15  C14  C13  112.33  3.000
 UJA  H13  C15  C14  124.10  3.000
 UJA  H13  C15  C11  122.68  3.000
 UJA  C14  C15  C11  113.22  3.000
 UJA  O18  C16  C17  118.69  3.000
 UJA  O18  C16  N6   119.67  3.000
 UJA  C17  C16  N6   121.64  3.000
 UJA  H14  C17  N20  107.72  3.000
 UJA  H14  C17  C19  108.12  3.000
 UJA  N20  C17  C19  109.13  3.000
 UJA  H14  C17  C16  112.08  3.000
 UJA  C19  C17  C16  109.10  3.000
 UJA  N20  C17  C16  110.61  3.000
 UJA  H16  C19  H15  106.54  3.000
 UJA  H16  C19  C21  109.14  3.000
 UJA  H15  C19  C21  108.83  3.000
 UJA  H16  C19  C17  107.57  3.000
 UJA  H15  C19  C17  108.19  3.000
 UJA  C21  C19  C17  116.16  3.000
 UJA  H17  N20  C22  108.34  3.000
 UJA  H17  N20  C17  108.07  3.000
 UJA  C22  N20  C17  115.93  3.000
 UJA  H19  C21  C27  107.86  3.000
 UJA  H19  C21  C23  107.09  3.000
 UJA  C27  C21  C23  109.81  3.000
 UJA  H19  C21  C19  109.19  3.000
 UJA  C23  C21  C19  109.77  3.000
 UJA  C27  C21  C19  112.94  3.000
 UJA  H20  C22  C32  107.31  3.000
 UJA  H20  C22  C28  107.04  3.000
 UJA  C32  C22  C28  109.80  3.000
 UJA  H20  C22  N20  111.67  3.000
 UJA  C32  C22  N20  111.86  3.000
 UJA  C28  C22  N20  109.04  3.000
 UJA  H22  C23  H21  106.41  3.000
 UJA  H22  C23  C24  109.40  3.000
 UJA  H21  C23  C24  110.03  3.000
 UJA  H22  C23  C21  108.91  3.000
 UJA  H21  C23  C21  109.68  3.000
 UJA  C24  C23  C21  112.22  3.000
 UJA  H24  C24  H23  106.45  3.000
 UJA  H24  C24  C25  110.41  3.000
 UJA  H23  C24  C25  109.30  3.000
 UJA  H24  C24  C23  110.06  3.000
 UJA  H23  C24  C23  109.16  3.000
 UJA  C25  C24  C23  111.33  3.000
 UJA  H26  C25  H25  106.51  3.000
 UJA  H26  C25  C26  110.39  3.000
 UJA  H25  C25  C26  109.22  3.000
 UJA  H26  C25  C24  110.36  3.000
 UJA  H25  C25  C24  109.25  3.000
 UJA  C26  C25  C24  110.99  3.000
 UJA  H28  C26  H27  106.40  3.000
 UJA  H28  C26  C27  109.17  3.000
 UJA  H27  C26  C27  109.93  3.000
 UJA  H28  C26  C25  109.37  3.000
 UJA  H27  C26  C25  110.37  3.000
 UJA  C27  C26  C25  111.46  3.000
 UJA  H30  C27  H29  106.32  3.000
 UJA  H30  C27  C26  109.35  3.000
 UJA  H29  C27  C26  109.37  3.000
 UJA  H30  C27  C21  110.99  3.000
 UJA  H29  C27  C21  108.75  3.000
 UJA  C26  C27  C21  111.90  3.000
 UJA  H32  C28  H31  106.83  3.000
 UJA  H32  C28  C29  109.86  3.000
 UJA  H31  C28  C29  109.86  3.000
 UJA  H32  C28  C22  108.89  3.000
 UJA  H31  C28  C22  109.60  3.000
 UJA  C29  C28  C22  111.68  3.000
 UJA  H34  C29  H33  106.39  3.000
 UJA  H34  C29  C30  110.49  3.000
 UJA  H33  C29  C30  109.27  3.000
 UJA  H34  C29  C28  109.90  3.000
 UJA  H33  C29  C28  109.24  3.000
 UJA  C30  C29  C28  111.41  3.000
 UJA  H36  C30  H35  106.57  3.000
 UJA  H36  C30  C31  110.39  3.000
 UJA  H35  C30  C31  109.19  3.000
 UJA  H36  C30  C29  110.26  3.000
 UJA  H35  C30  C29  109.32  3.000
 UJA  C31  C30  C29  111.00  3.000
 UJA  H38  C31  H37  106.42  3.000
 UJA  H38  C31  C32  109.16  3.000
 UJA  H37  C31  C32  109.94  3.000
 UJA  H38  C31  C30  109.42  3.000
 UJA  H37  C31  C30  110.39  3.000
 UJA  C32  C31  C30  111.38  3.000
 UJA  H40  C32  H39  106.66  3.000
 UJA  H40  C32  C31  109.24  3.000
 UJA  H39  C32  C31  109.97  3.000
 UJA  H40  C32  C22  111.17  3.000
 UJA  H39  C32  C22  108.83  3.000
 UJA  C31  C32  C22  110.87  3.000
 UJA  O37  C33  N34  115.52  3.000
 UJA  O37  C33  N1   118.19  3.000
 UJA  N34  C33  N1   126.27  3.000
 UJA  C35  N34  C33  103.89  3.000
 UJA  C38  C35  C36  119.67  3.000
 UJA  C36  C35  N34  109.16  3.000
 UJA  C38  C35  N34  131.17  3.000
 UJA  C41  C36  O37  128.83  3.000
 UJA  C41  C36  C35  124.20  3.000
 UJA  O37  C36  C35  106.97  3.000
 UJA  C36  O37  C33  104.45  3.000
 UJA  H41  C38  C39  121.73  3.000
 UJA  H41  C38  C35  121.63  3.000
 UJA  C39  C38  C35  116.63  3.000
 UJA  CL4  C39  C40  118.44  3.000
 UJA  C40  C39  C38  123.12  3.000
 UJA  CL4  C39  C38  118.45  3.000
 UJA  H42  C40  C41  119.72  3.000
 UJA  H42  C40  C39  120.11  3.000
 UJA  C41  C40  C39  120.17  3.000
 UJA  H43  C41  C40  121.08  3.000
 UJA  H43  C41  C36  122.71  3.000
 UJA  C40  C41  C36  116.21  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
 UJA  CONST_01  C14  C13  S12  C11     0.00   0.0  0
 UJA  CONST_02  C13  C14  C15  C11     0.00   0.0  0
 UJA  CONST_03  C15  C14  C13  S12     0.00   0.0  0
 UJA  CONST_04  C14  C15  C11  S12     0.00   0.0  0
 UJA  CONST_05  C15  C11  S12  C13     0.00   0.0  0
 UJA  CONST_06  C38  C35  N34  C33   180.00   0.0  0
 UJA  CONST_07  C36  C35  N34  C33     0.00   0.0  0
 UJA  CONST_08  C35  C36  O37  C33     0.00   0.0  0
 UJA  CONST_09  C41  C36  O37  C33   180.00   0.0  0
 UJA  CONST_10  C36  O37  C33  N34     0.00   0.0  0
 UJA  CONST_11  C39  C38  C35  N34   180.00   0.0  0
 UJA  CONST_12  O37  C36  C35  N34     0.00   0.0  0
 UJA  CONST_13  C41  C36  C35  N34   180.00   0.0  0
 UJA  CONST_14  O37  C33  N34  C35     0.00   0.0  0
 UJA  CONST_15  C40  C39  C38  C35     0.00   0.0  0
 UJA  CONST_16  C40  C41  C36  C35     0.00   0.0  0
 UJA  CONST_17  C39  C38  C35  C36     0.00   0.0  0
 UJA  CONST_18  C39  C40  C41  C36     0.00   0.0  0
 UJA  CONST_19  C38  C35  C36  O37   180.00   0.0  0
 UJA  CONST_20  C40  C41  C36  O37   180.00   0.0  0
 UJA  CONST_21  C41  C36  C35  C38     0.00   0.0  0
 UJA  CONST_22  C41  C40  C39  C38     0.00   0.0  0
 UJA  CONST_23  C35  N34  C33  N1    180.00   0.0  0
 UJA  CONST_24  C36  O37  C33  N1    180.00   0.0  0
 UJA  CONST_25  C13  S12  C11  C10   180.00   0.0  0
 UJA  CONST_26  C14  C15  C11  C10   180.00   0.0  0
 UJA  CONST_27  CL4  C39  C38  C35   180.00   0.0  0
 UJA  CONST_28  CL4  C39  C40  C41   180.00   0.0  0
 UJA  CONST_29  H11  C13  S12  C11   180.00   0.0  0
 UJA  CONST_30  H12  C14  C15  C11   180.00   0.0  0
 UJA  CONST_31  H13  C15  C11  S12   180.00   0.0  0
 UJA  CONST_32  H41  C38  C35  N34     0.00   0.0  0
 UJA  CONST_33  H43  C41  C36  C35   180.00   0.0  0
 UJA  CONST_34  H42  C40  C41  C36   180.00   0.0  0
 UJA  CONST_35  C17  C16  N6   C4    180.00   0.0  0
 UJA  CONST_36  O18  C16  N6   C4      0.00   0.0  0
 UJA  CONST_37  C17  C16  N6   C5      0.00   0.0  0
 UJA  CONST_38  O18  C16  N6   C5    180.00   0.0  0
 UJA  CONST_39  C10  N8   C7   C4    180.00   0.0  0
 UJA  CONST_40  H8   N8   C7   C4      0.00   0.0  0
 UJA  CONST_41  C10  N8   C7   O9      0.00   0.0  0
 UJA  Var_01    C5   C3   N1   C2     -6.94  30.0  1
 UJA  Var_02    N34  C33  N1   C2   -176.04  30.0  2
 UJA  Var_03    N6   C5   C3   N1     54.77  30.0  1
 UJA  Var_04    C4   N6   C5   C3    -48.14  30.0  1
 UJA  Var_05    C4   C2   N1   C3    -46.50  30.0  1
 UJA  Var_06    C25  C26  C27  C21    55.88  30.0  1
 UJA  Var_07    C25  C24  C23  C21   -55.63  30.0  1
 UJA  Var_08    C30  C29  C28  C22    55.52  30.0  1
 UJA  Var_09    C30  C31  C32  C22   -57.10  30.0  1
 UJA  Var_10    C26  C25  C24  C23    54.71  30.0  1
 UJA  Var_11    C27  C26  C25  C24   -54.95  30.0  1
 UJA  Var_12    C31  C30  C29  C28   -54.05  30.0  1
 UJA  Var_13    C32  C31  C30  C29    55.05  30.0  1
 UJA  Var_14    S12  C11  C10  N8    -71.99  30.0  2
 UJA  Var_15    C11  C10  N8   C7     80.84  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
 UJA  chir_01  C4   N6   C7   C2   positiv
 UJA  chir_02  C17  N20  C19  C16  positiv
 UJA  chir_03  C21  C19  C27  C23  positiv
 UJA  chir_04  C22  N20  C32  C28  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
 UJA  plan-1  C10  0.020
 UJA  plan-1  C11  0.020
 UJA  plan-1  S12  0.020
 UJA  plan-1  C13  0.020
 UJA  plan-1  C14  0.020
 UJA  plan-1  C15  0.020
 UJA  plan-1  H11  0.020
 UJA  plan-1  H12  0.020
 UJA  plan-1  H13  0.020
 UJA  plan-2  C4   0.020
 UJA  plan-2  C7   0.020
 UJA  plan-2  N8   0.020
 UJA  plan-2  O9   0.020
 UJA  plan-2  C10  0.020
 UJA  plan-2  H8   0.020
 UJA  plan-3  C4   0.020
 UJA  plan-3  C5   0.020
 UJA  plan-3  N6   0.020
 UJA  plan-3  C16  0.020
 UJA  plan-3  C17  0.020
 UJA  plan-3  O18  0.020
 UJA  plan-4  N1   0.020
 UJA  plan-4  C33  0.020
 UJA  plan-4  N34  0.020
 UJA  plan-4  C35  0.020
 UJA  plan-4  C36  0.020
 UJA  plan-4  O37  0.020
 UJA  plan-4  C38  0.020
 UJA  plan-4  C39  0.020
 UJA  plan-4  C40  0.020
 UJA  plan-4  C41  0.020
 UJA  plan-4  CL4  0.020
 UJA  plan-4  H41  0.020
 UJA  plan-4  H42  0.020
 UJA  plan-4  H43  0.020

