# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 03:15:38 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](Cc1ccccc1)C2=CC(=C([C@@H](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O
#
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
 U02  U02  'tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate'  ligand  79  41  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U02
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
 U02  CZ8   C  CH3   0  -0.660   0.7795  -1.5937  -11.8117
 U02  CZ7   C  CH3   0  -0.671   1.7092   0.7164  -11.6587
 U02  CZ6   C  CH3   0  -0.671   2.8194  -1.1902  -10.4346
 U02  CZ5   C  CT    0   0.194   1.4998  -0.5959  -10.9127
 U02  OZ5   O  O2    0  -0.505   0.5699  -0.4248   -9.8119
 U02  CZ4   C  C     0   0.755   0.8145   0.3706   -8.7696
 U02  OZ4   O  O     0  -0.521   1.8221   1.0285   -8.6004
 U02  NZ3   N  NH1   0  -0.666  -0.2238   0.3276   -7.9091
 U02  CZ3   C  CH2   0  -0.243  -0.3139   1.1636   -6.7351
 U02  CZ2   C  CH2   0  -0.619  -1.0162   0.4046   -5.6184
 U02  CZ1   C  C     0   0.558  -1.2223   1.2518   -4.3810
 U02  OZ1   O  O     0  -0.469  -1.3946   2.4564   -4.4374
 U02  NZ1   N  NH1   0  -0.750  -1.2240   0.5349   -3.2294
 U02  CB5   C  CR6   0   0.395  -1.4759   0.9481   -1.9167
 U02  CB4   C  CR16  0  -0.337  -1.7582   2.2613   -1.5379
 U02  CB3   C  CR16  0  -0.228  -1.9969   2.5371   -0.1984
 U02  CB2   C  CR16  0  -0.326  -1.9595   1.5443    0.7684
 U02  CB1   C  CR6   0   0.194  -1.6722   0.2330    0.4004
 U02  CB6   C  CR16  0  -0.419  -1.4337  -0.0463   -0.9375
 U02  CG1   C  CH1   0  -0.381  -1.6814  -0.9075    1.3953
 U02  CG2   C  CH1   0  -0.195  -3.0703  -1.5498    1.4342
 U02  CG3   C  C1    0  -0.242  -3.2907  -2.8780    0.7831
 U02  CG4   C  C1    0  -0.214  -3.2752  -2.8798    2.0740
 U02  CA    C  CR6   0  -0.236  -1.1101  -0.5192    2.7375
 U02  CA2   C  CR6   0   0.531   0.3214  -0.5172    2.8177
 U02  OA2   O  OC    0  -0.454   1.0950  -0.7665    1.9194
 U02  OA3   O  O     0  -0.459   0.8943  -0.1995    4.0253
 U02  CA4   C  CR6   0   0.478   0.1894   0.1122    5.1182
 U02  CA5   C  CR16  0  -0.542  -1.1521   0.1517    5.0768
 U02  CA6   C  CR6   0   0.459  -1.8208  -0.1508    3.8494
 U02  OA6   O  OH1   0  -0.594  -3.1434  -0.0584    3.7959
 U02  CD    C  CH1   0  -0.348   1.0278   0.3972    6.3205
 U02  CD1   C  CH2   0  -0.417   1.8940   1.6478    6.1286
 U02  CD2   C  CH3   0  -0.664   1.0914   2.9032    5.8202
 U02  CE    C  CH2   0  -0.501   1.8718  -0.8401    6.6926
 U02  CE1   C  CR6   0   0.128   2.5495  -0.6882    8.0265
 U02  CE2   C  CR16  0  -0.303   1.8048  -0.7321    9.2047
 U02  CE3   C  CR16  0  -0.240   2.4161  -0.5748   10.4402
 U02  CE4   C  CR16  0  -0.272   3.7888  -0.3716   10.5188
 U02  CE5   C  CR16  0  -0.241   4.5414  -0.3323    9.3536
 U02  CE6   C  CR16  0  -0.314   3.9240  -0.4890    8.1186
 U02  HZ81  H  HCH3  0   0.237  -0.1865  -1.2062  -12.1390
 U02  HZ82  H  HCH3  0   0.230   1.3768  -1.7935  -12.7010
 U02  HZ83  H  HCH3  0   0.237   0.6153  -2.5427  -11.2992
 U02  HZ71  H  HCH3  0   0.234   0.7556   1.1461  -11.9702
 U02  HZ72  H  HCH3  0   0.245   2.2466   1.4509  -11.0629
 U02  HZ73  H  HCH3  0   0.234   2.2931   0.5259  -12.5600
 U02  HZ61  H  HCH3  0   0.234   2.6498  -2.0818   -9.8285
 U02  HZ62  H  HCH3  0   0.233   3.4097  -1.4911  -11.3014
 U02  HZ63  H  HCH3  0   0.246   3.4100  -0.4816   -9.8591
 U02  HNZ3  H  HNH1  0   0.395  -1.0556  -0.1639   -8.1972
 U02  HZ31  H  HCH2  0   0.242  -0.8490   2.0897   -6.9575
 U02  HZ32  H  HCH2  0   0.255   0.6924   1.4374   -6.4227
 U02  HZ21  H  HCH2  0   0.272  -0.4590  -0.5040   -5.3817
 U02  HZ22  H  HCH2  0   0.287  -2.0073   0.0810   -5.9557
 U02  HNZ1  H  HNH1  0   0.417  -1.0505  -0.4538   -3.3298
 U02  HB4   H  HCR6  0   0.277  -1.7905   3.0579   -2.2615
 U02  HB3   H  HCR6  0   0.255  -2.2165   3.5567    0.0918
 U02  HB2   H  HCR6  0   0.248  -2.1498   1.7970    1.8033
 U02  HB6   H  HCR6  0   0.259  -1.2059  -1.0665   -1.2290
 U02  HG1   H  HCH1  0   0.255  -1.0121  -1.6775    1.0000
 U02  HG2   H  HCH1  0   0.222  -3.8881  -0.8304    1.4397
 U02  HG3   H  H     0   0.251  -3.3848  -3.4050   -0.1513
 U02  HG4   H  H     0   0.250  -3.3427  -3.4122    3.0076
 U02  HA5   H  HCR6  0   0.300  -1.7094   0.4158    5.9657
 U02  HO6   H  HOH1  0   0.488  -3.5091   0.2121    4.6470
 U02  HD    H  HCH1  0   0.273   0.3261   0.5922    7.1380
 U02  HD11  H  HCH2  0   0.229   2.6333   1.4681    5.3434
 U02  HD12  H  HCH2  0   0.245   2.4602   1.7997    7.0499
 U02  HD21  H  HCH3  0   0.237   1.7402   3.7787    5.7954
 U02  HD22  H  HCH3  0   0.224   0.5882   2.8448    4.8540
 U02  HD23  H  HCH3  0   0.222   0.3268   3.0788    6.5793
 U02  HE1   H  HCH2  0   0.264   1.2223  -1.7194    6.7144
 U02  HE2A  H  HCH2  0   0.256   2.6205  -1.0168    5.9173
 U02  HE2   H  HCR6  0   0.247   0.7341  -0.8960    9.1565
 U02  HE3   H  HCR6  0   0.254   1.8203  -0.6156   11.3432
 U02  HE4   H  HCR6  0   0.254   4.2673  -0.2481   11.4818
 U02  HE5   H  HCR6  0   0.254   5.6122  -0.1814    9.4034
 U02  HE6   H  HCR6  0   0.249   4.5216  -0.4592    7.2150

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
 U02  CZ8  CZ5   single    1.524  0.020  1.524
 U02  CZ8  HZ81  single    0.970  0.020  1.090
 U02  CZ8  HZ82  single    0.970  0.020  1.090
 U02  CZ8  HZ83  single    0.970  0.020  1.090
 U02  CZ7  CZ5   single    1.524  0.020  1.524
 U02  CZ7  HZ71  single    0.970  0.020  1.090
 U02  CZ7  HZ72  single    0.970  0.020  1.090
 U02  CZ7  HZ73  single    0.970  0.020  1.090
 U02  CZ6  CZ5   single    1.524  0.020  1.524
 U02  CZ6  HZ61  single    0.970  0.020  1.090
 U02  CZ6  HZ62  single    0.970  0.020  1.090
 U02  CZ6  HZ63  single    0.970  0.020  1.090
 U02  CZ5  OZ5   single    1.451  0.020  1.451
 U02  OZ5  CZ4   single    1.334  0.020  1.334
 U02  CZ4  OZ4   double    1.215  0.020  1.215
 U02  CZ4  NZ3   single    1.349  0.020  1.349
 U02  NZ3  CZ3   single    1.444  0.020  1.444
 U02  NZ3  HNZ3  single    0.860  0.020  1.020
 U02  CZ3  CZ2   single    1.522  0.020  1.522
 U02  CZ3  HZ31  single    0.970  0.020  1.090
 U02  CZ3  HZ32  single    0.970  0.020  1.090
 U02  CZ2  CZ1   single    1.514  0.020  1.514
 U02  CZ2  HZ21  single    0.970  0.020  1.090
 U02  CZ2  HZ22  single    0.970  0.020  1.090
 U02  CZ1  OZ1   double    1.218  0.020  1.218
 U02  CZ1  NZ1   single    1.357  0.020  1.357
 U02  NZ1  CB5   single    1.399  0.020  1.399
 U02  NZ1  HNZ1  single    0.860  0.020  1.020
 U02  CB5  CB4   aromatic  1.396  0.020  1.396
 U02  CB5  CB6   aromatic  1.396  0.020  1.396
 U02  CB4  CB3   aromatic  1.388  0.020  1.388
 U02  CB4  HB4   single    0.930  0.020  1.080
 U02  CB3  CB2   aromatic  1.386  0.020  1.386
 U02  CB3  HB3   single    0.930  0.020  1.080
 U02  CB2  CB1   aromatic  1.392  0.020  1.392
 U02  CB2  HB2   single    0.930  0.020  1.080
 U02  CB1  CB6   aromatic  1.387  0.020  1.387
 U02  CB1  CG1   single    1.513  0.020  1.513
 U02  CB6  HB6   single    0.930  0.020  1.080
 U02  CG1  CG2   single    1.531  0.020  1.531
 U02  CG1  CA    single    1.510  0.020  1.510
 U02  CG1  HG1   single    0.970  0.020  1.090
 U02  CG2  CG3   single    1.496  0.020  1.496
 U02  CG2  CG4   single    1.490  0.020  1.490
 U02  CG2  HG2   single    0.970  0.020  1.090
 U02  CG3  CG4   double    1.291  0.020  1.291
 U02  CG3  HG3   single    0.930  0.020  1.080
 U02  CG4  HG4   single    0.930  0.020  1.080
 U02  CA   CA2   aromatic  1.434  0.020  1.434
 U02  CA   CA6   aromatic  1.370  0.020  1.370
 U02  CA2  OA2   double    1.211  0.020  1.211
 U02  CA2  OA3   aromatic  1.374  0.020  1.374
 U02  OA3  CA4   aromatic  1.337  0.020  1.337
 U02  CA4  CA5   aromatic  1.343  0.020  1.343
 U02  CA4  CD    single    1.493  0.020  1.493
 U02  CA5  CA6   aromatic  1.430  0.020  1.430
 U02  CA5  HA5   single    0.930  0.020  1.080
 U02  CA6  OA6   single    1.327  0.020  1.327
 U02  OA6  HO6   single    0.850  0.020  0.980
 U02  CD   CD1   single    1.533  0.020  1.533
 U02  CD   CE    single    1.543  0.020  1.543
 U02  CD   HD    single    0.970  0.020  1.090
 U02  CD1  CD2   single    1.522  0.020  1.522
 U02  CD1  HD11  single    0.970  0.020  1.090
 U02  CD1  HD12  single    0.970  0.020  1.090
 U02  CD2  HD21  single    0.970  0.020  1.090
 U02  CD2  HD22  single    0.970  0.020  1.090
 U02  CD2  HD23  single    0.970  0.020  1.090
 U02  CE   CE1   single    1.504  0.020  1.504
 U02  CE   HE1   single    0.970  0.020  1.090
 U02  CE   HE2A  single    0.970  0.020  1.090
 U02  CE1  CE2   aromatic  1.394  0.020  1.394
 U02  CE1  CE6   aromatic  1.392  0.020  1.392
 U02  CE2  CE3   aromatic  1.387  0.020  1.387
 U02  CE2  HE2   single    0.930  0.020  1.080
 U02  CE3  CE4   aromatic  1.390  0.020  1.390
 U02  CE3  HE3   single    0.930  0.020  1.080
 U02  CE4  CE5   aromatic  1.388  0.020  1.388
 U02  CE4  HE4   single    0.930  0.020  1.080
 U02  CE5  CE6   aromatic  1.390  0.020  1.390
 U02  CE5  HE5   single    0.930  0.020  1.080
 U02  CE6  HE6   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
 U02  HZ83  CZ8  HZ82  107.84  3.000
 U02  HZ83  CZ8  HZ81  108.45  3.000
 U02  HZ82  CZ8  HZ81  107.79  3.000
 U02  HZ83  CZ8  CZ5   111.32  3.000
 U02  HZ82  CZ8  CZ5   110.03  3.000
 U02  HZ81  CZ8  CZ5   111.28  3.000
 U02  HZ73  CZ7  HZ72  107.83  3.000
 U02  HZ73  CZ7  HZ71  107.49  3.000
 U02  HZ72  CZ7  HZ71  108.79  3.000
 U02  HZ73  CZ7  CZ5   109.13  3.000
 U02  HZ72  CZ7  CZ5   112.42  3.000
 U02  HZ71  CZ7  CZ5   111.02  3.000
 U02  HZ63  CZ6  HZ62  107.84  3.000
 U02  HZ63  CZ6  HZ61  108.84  3.000
 U02  HZ62  CZ6  HZ61  107.46  3.000
 U02  HZ63  CZ6  CZ5   112.47  3.000
 U02  HZ62  CZ6  CZ5   109.07  3.000
 U02  HZ61  CZ6  CZ5   111.00  3.000
 U02  OZ5   CZ5  CZ6   111.27  3.000
 U02  OZ5   CZ5  CZ7   110.97  3.000
 U02  CZ6   CZ5  CZ7   111.74  3.000
 U02  OZ5   CZ5  CZ8   102.82  3.000
 U02  CZ6   CZ5  CZ8   109.81  3.000
 U02  CZ7   CZ5  CZ8   109.88  3.000
 U02  CZ4   OZ5  CZ5   123.07  3.000
 U02  NZ3   CZ4  OZ4   124.51  3.000
 U02  NZ3   CZ4  OZ5   109.77  3.000
 U02  OZ4   CZ4  OZ5   125.72  3.000
 U02  HNZ3  NZ3  CZ3   117.59  3.000
 U02  HNZ3  NZ3  CZ4   117.91  3.000
 U02  CZ3   NZ3  CZ4   123.23  3.000
 U02  HZ32  CZ3  HZ31  107.33  3.000
 U02  HZ32  CZ3  CZ2   109.96  3.000
 U02  HZ31  CZ3  CZ2   110.25  3.000
 U02  HZ32  CZ3  NZ3   108.74  3.000
 U02  HZ31  CZ3  NZ3   110.84  3.000
 U02  CZ2   CZ3  NZ3   109.67  3.000
 U02  HZ22  CZ2  HZ21  106.41  3.000
 U02  HZ22  CZ2  CZ1   107.09  3.000
 U02  HZ21  CZ2  CZ1   110.98  3.000
 U02  HZ22  CZ2  CZ3   109.80  3.000
 U02  HZ21  CZ2  CZ3   109.79  3.000
 U02  CZ1   CZ2  CZ3   112.55  3.000
 U02  NZ1   CZ1  OZ1   124.17  3.000
 U02  NZ1   CZ1  CZ2   113.48  3.000
 U02  OZ1   CZ1  CZ2   122.34  3.000
 U02  HNZ1  NZ1  CB5   114.45  3.000
 U02  HNZ1  NZ1  CZ1   115.67  3.000
 U02  CB5   NZ1  CZ1   129.84  3.000
 U02  CB6   CB5  CB4   119.07  3.000
 U02  CB6   CB5  NZ1   116.24  3.000
 U02  CB4   CB5  NZ1   124.68  3.000
 U02  HB4   CB4  CB3   119.75  3.000
 U02  HB4   CB4  CB5   121.32  3.000
 U02  CB3   CB4  CB5   118.93  3.000
 U02  HB3   CB3  CB2   119.54  3.000
 U02  HB3   CB3  CB4   118.73  3.000
 U02  CB2   CB3  CB4   121.73  3.000
 U02  HB2   CB2  CB1   120.60  3.000
 U02  HB2   CB2  CB3   119.67  3.000
 U02  CB1   CB2  CB3   119.73  3.000
 U02  CG1   CB1  CB6   118.90  3.000
 U02  CG1   CB1  CB2   122.34  3.000
 U02  CB6   CB1  CB2   118.69  3.000
 U02  HB6   CB6  CB1   118.97  3.000
 U02  HB6   CB6  CB5   119.18  3.000
 U02  CB1   CB6  CB5   121.85  3.000
 U02  HG1   CG1  CA    105.70  3.000
 U02  HG1   CG1  CG2   105.60  3.000
 U02  CA    CG1  CG2   115.39  3.000
 U02  HG1   CG1  CB1   106.81  3.000
 U02  CA    CG1  CB1   112.85  3.000
 U02  CG2   CG1  CB1   109.78  3.000
 U02  HG2   CG2  CG4   118.95  3.000
 U02  HG2   CG2  CG3   118.57  3.000
 U02  CG4   CG2  CG3    51.24  3.000
 U02  HG2   CG2  CG1   113.84  3.000
 U02  CG4   CG2  CG1   120.68  3.000
 U02  CG3   CG2  CG1   119.69  3.000
 U02  HG3   CG3  CG4   150.23  3.000
 U02  HG3   CG3  CG2   145.61  3.000
 U02  CG4   CG3  CG2    64.16  3.000
 U02  HG4   CG4  CG3   150.09  3.000
 U02  HG4   CG4  CG2   145.31  3.000
 U02  CG3   CG4  CG2    64.60  3.000
 U02  CA6   CA   CA2   118.18  3.000
 U02  CA6   CA   CG1   126.47  3.000
 U02  CA2   CA   CG1   115.34  3.000
 U02  OA3   CA2  OA2   115.67  3.000
 U02  OA3   CA2  CA    117.76  3.000
 U02  OA2   CA2  CA    126.57  3.000
 U02  CA4   OA3  CA2   123.54  3.000
 U02  CD    CA4  CA5   125.46  3.000
 U02  CD    CA4  OA3   113.99  3.000
 U02  CA5   CA4  OA3   120.54  3.000
 U02  HA5   CA5  CA6   121.06  3.000
 U02  HA5   CA5  CA4   119.77  3.000
 U02  CA6   CA5  CA4   119.17  3.000
 U02  OA6   CA6  CA5   119.08  3.000
 U02  OA6   CA6  CA    120.21  3.000
 U02  CA5   CA6  CA    120.72  3.000
 U02  HO6   OA6  CA6   111.21  3.000
 U02  HD    CD   CE    108.26  3.000
 U02  HD    CD   CD1   108.07  3.000
 U02  CE    CD   CD1   112.03  3.000
 U02  HD    CD   CA4   105.98  3.000
 U02  CE    CD   CA4   110.37  3.000
 U02  CD1   CD   CA4   111.84  3.000
 U02  HD12  CD1  HD11  106.15  3.000
 U02  HD12  CD1  CD2   109.25  3.000
 U02  HD11  CD1  CD2   110.28  3.000
 U02  HD12  CD1  CD    107.51  3.000
 U02  HD11  CD1  CD    109.75  3.000
 U02  CD2   CD1  CD    113.60  3.000
 U02  HD23  CD2  HD22  107.54  3.000
 U02  HD23  CD2  HD21  107.67  3.000
 U02  HD22  CD2  HD21  107.31  3.000
 U02  HD23  CD2  CD1   111.17  3.000
 U02  HD22  CD2  CD1   112.25  3.000
 U02  HD21  CD2  CD1   110.69  3.000
 U02  HE2A  CE   HE1   106.93  3.000
 U02  HE2A  CE   CE1   109.70  3.000
 U02  HE1   CE   CE1   109.34  3.000
 U02  HE2A  CE   CD    109.48  3.000
 U02  HE1   CE   CD    108.95  3.000
 U02  CE1   CE   CD    112.29  3.000
 U02  CE6   CE1  CE2   118.43  3.000
 U02  CE6   CE1  CE    121.21  3.000
 U02  CE2   CE1  CE    120.37  3.000
 U02  HE2   CE2  CE3   119.46  3.000
 U02  HE2   CE2  CE1   119.64  3.000
 U02  CE3   CE2  CE1   120.90  3.000
 U02  HE3   CE3  CE4   120.12  3.000
 U02  HE3   CE3  CE2   119.74  3.000
 U02  CE4   CE3  CE2   120.14  3.000
 U02  HE4   CE4  CE5   120.27  3.000
 U02  HE4   CE4  CE3   120.24  3.000
 U02  CE5   CE4  CE3   119.49  3.000
 U02  HE5   CE5  CE6   119.74  3.000
 U02  HE5   CE5  CE4   120.12  3.000
 U02  CE6   CE5  CE4   120.14  3.000
 U02  HE6   CE6  CE5   119.53  3.000
 U02  HE6   CE6  CE1   119.56  3.000
 U02  CE5   CE6  CE1   120.91  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
 U02  CONST_01  CB2   CB3  CB4  CB5     0.00   0.0  0
 U02  CONST_02  CB2   CB1  CB6  CB5     0.00   0.0  0
 U02  CONST_03  CB1   CB6  CB5  CB4     0.00   0.0  0
 U02  CONST_04  CB1   CB2  CB3  CB4     0.00   0.0  0
 U02  CONST_05  CB6   CB5  CB4  CB3     0.00   0.0  0
 U02  CONST_06  CB6   CB1  CB2  CB3     0.00   0.0  0
 U02  CONST_07  CA4   OA3  CA2  CA      0.00   0.0  0
 U02  CONST_08  CA4   CA5  CA6  CA      0.00   0.0  0
 U02  CONST_09  CA5   CA6  CA   CA2     0.00   0.0  0
 U02  CONST_10  CA5   CA4  OA3  CA2     0.00   0.0  0
 U02  CONST_11  CA6   CA   CA2  OA3     0.00   0.0  0
 U02  CONST_12  CA6   CA5  CA4  OA3     0.00   0.0  0
 U02  CONST_13  CE4   CE3  CE2  CE1     0.00   0.0  0
 U02  CONST_14  CE4   CE5  CE6  CE1     0.00   0.0  0
 U02  CONST_15  CE5   CE6  CE1  CE2     0.00   0.0  0
 U02  CONST_16  CE5   CE4  CE3  CE2     0.00   0.0  0
 U02  CONST_17  CE6   CE1  CE2  CE3     0.00   0.0  0
 U02  CONST_18  CE6   CE5  CE4  CE3     0.00   0.0  0
 U02  CONST_19  CB3   CB4  CB5  NZ1   180.00   0.0  0
 U02  CONST_20  CB1   CB6  CB5  NZ1   180.00   0.0  0
 U02  CONST_21  CG1   CB1  CB6  CB5   180.00   0.0  0
 U02  CONST_22  CG1   CB1  CB2  CB3   180.00   0.0  0
 U02  CONST_23  OA3   CA2  CA   CG1   180.00   0.0  0
 U02  CONST_24  CA5   CA6  CA   CG1   180.00   0.0  0
 U02  CONST_25  OA6   CA6  CA   CA2   180.00   0.0  0
 U02  CONST_26  CD    CA4  OA3  CA2   180.00   0.0  0
 U02  CONST_27  CA6   CA   CA2  OA2   180.00   0.0  0
 U02  CONST_28  CA4   OA3  CA2  OA2   180.00   0.0  0
 U02  CONST_29  OA6   CA6  CA5  CA4   180.00   0.0  0
 U02  CONST_30  CD    CA4  CA5  CA6   180.00   0.0  0
 U02  CONST_31  CE3   CE2  CE1  CE    180.00   0.0  0
 U02  CONST_32  CE5   CE6  CE1  CE    180.00   0.0  0
 U02  CONST_33  HB3   CB3  CB4  CB5   180.00   0.0  0
 U02  CONST_34  HB6   CB6  CB5  CB4   180.00   0.0  0
 U02  CONST_35  HB2   CB2  CB3  CB4   180.00   0.0  0
 U02  CONST_36  HB4   CB4  CB3  CB2   180.00   0.0  0
 U02  CONST_37  HA5   CA5  CA6  CA    180.00   0.0  0
 U02  CONST_38  HE3   CE3  CE2  CE1   180.00   0.0  0
 U02  CONST_39  HE5   CE5  CE6  CE1   180.00   0.0  0
 U02  CONST_40  HE6   CE6  CE1  CE2   180.00   0.0  0
 U02  CONST_41  HE4   CE4  CE3  CE2   180.00   0.0  0
 U02  CONST_42  HE2   CE2  CE3  CE4   180.00   0.0  0
 U02  CONST_43  CB4   CB5  NZ1  CZ1     0.00   0.0  0
 U02  CONST_44  CB6   CB5  NZ1  CZ1   180.00   0.0  0
 U02  CONST_45  HNZ1  NZ1  CB5  CB4   180.00   0.0  0
 U02  CONST_46  CB5   NZ1  CZ1  CZ2   180.00   0.0  0
 U02  CONST_47  CB5   NZ1  CZ1  OZ1     0.00   0.0  0
 U02  Var_01    CG4   CG3  CG2  CG1   107.19  30.0  1
 U02  Var_02    HG4   CG4  CG3  CG2  -179.33  30.0  1
 U02  Var_03    CE2   CE1  CE   CD     71.39  30.0  2
 U02  Var_04    OZ4   CZ4  OZ5  CZ5    -0.72  30.0  3
 U02  Var_05    CZ3   NZ3  CZ4  OZ5  -174.70  30.0  2
 U02  Var_06    CZ2   CZ3  NZ3  CZ4  -146.20  30.0  3
 U02  Var_07    CZ1   CZ2  CZ3  NZ3  -176.47  30.0  3
 U02  Var_08    OZ1   CZ1  CZ2  CZ3    31.27  30.0  3
 U02  Var_09    HZ71  CZ7  CZ5  CZ8    59.50  30.0  3
 U02  Var_10    HZ61  CZ6  CZ5  CZ8   -62.75  30.0  3
 U02  Var_11    HZ81  CZ8  CZ5  CZ7   -58.77  30.0  3
 U02  Var_12    HD21  CD2  CD1  CD    174.13  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
 U02  chir_01  CG1  CB1  CG2  CA   positiv
 U02  chir_03  CD   CA4  CD1  CE   positiv
 U02  chir_04  CG2  CG1  CG3  CG4  both

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
 U02  plan-1  NZ1   0.020
 U02  plan-1  CB5   0.020
 U02  plan-1  CB4   0.020
 U02  plan-1  CB3   0.020
 U02  plan-1  CB2   0.020
 U02  plan-1  CB1   0.020
 U02  plan-1  CB6   0.020
 U02  plan-1  CG1   0.020
 U02  plan-1  HB4   0.020
 U02  plan-1  HB3   0.020
 U02  plan-1  HB2   0.020
 U02  plan-1  HB6   0.020
 U02  plan-2  CZ2   0.020
 U02  plan-2  CZ1   0.020
 U02  plan-2  OZ1   0.020
 U02  plan-2  NZ1   0.020
 U02  plan-2  CB5   0.020
 U02  plan-2  HNZ1  0.020
 U02  plan-3  CE    0.020
 U02  plan-3  CE1   0.020
 U02  plan-3  CE2   0.020
 U02  plan-3  CE3   0.020
 U02  plan-3  CE4   0.020
 U02  plan-3  CE5   0.020
 U02  plan-3  CE6   0.020
 U02  plan-3  HE2   0.020
 U02  plan-3  HE3   0.020
 U02  plan-3  HE4   0.020
 U02  plan-3  HE5   0.020
 U02  plan-3  HE6   0.020
 U02  plan-4  CA    0.020
 U02  plan-4  CA2   0.020
 U02  plan-4  OA2   0.020
 U02  plan-4  OA3   0.020
 U02  plan-5  OZ5   0.020
 U02  plan-5  CZ4   0.020
 U02  plan-5  OZ4   0.020
 U02  plan-5  NZ3   0.020

