# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 01:29:40 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
#
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
 UHB  UHB  '2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)'  ligand  66  39  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UHB
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
 UHB  C01   C  CR16  0  -0.319    9.3871  -0.8601  -1.1155
 UHB  C02   C  CR16  0  -0.262    8.2458  -0.9790  -1.8948
 UHB  C03   C  CR16  0  -0.289    6.9885  -0.6445  -1.3967
 UHB  C04   C  CR6   0   0.317    6.8383  -0.1642  -0.0950
 UHB  C05   C  CR56  0   0.040    7.9833  -0.0464   0.6827
 UHB  C06   C  CR56  0  -0.093    9.2226  -0.3948   0.1772
 UHB  C07   C  CR5   0   0.538   10.2444  -0.1557   1.2243
 UHB  C08   C  CH2   0  -0.280    8.1392   0.4456   2.0894
 UHB  N09   N  NR15  0  -0.664    9.5634   0.3196   2.2887
 UHB  O10   O  O     0  -0.478   11.4467  -0.3455   1.1449
 UHB  N11   N  NH1   0  -0.751    5.6005   0.1725   0.4656
 UHB  C12   C  C     0   0.520    4.5655   0.7890  -0.1660
 UHB  O13   O  O     0  -0.450    4.5516   1.0344  -1.3542
 UHB  C14   C  CH2   0  -0.418    3.4463   1.1921   0.7820
 UHB  N15   N  NT    0  -0.419    2.1904   1.3463   0.1025
 UHB  C16   C  CH2   0  -0.284    1.2526   2.1555   0.8591
 UHB  C17   C  CH2   0  -0.316   -0.0078   2.3997   0.0488
 UHB  N18   N  NT    0  -0.459   -0.6000   1.1321  -0.3452
 UHB  C19   C  CH2   0  -0.333    0.3317   0.2868  -1.0722
 UHB  C20   C  CH2   0  -0.277    1.5960   0.0733  -0.2577
 UHB  C21   C  C     0   0.544   -1.8780   0.8419  -0.0424
 UHB  C22   C  CR15  0  -0.140   -2.4098  -0.5264  -0.4851
 UHB  C23   C  CR15  0  -0.032   -2.8039  -0.5218  -1.9651
 UHB  C24   C  CR15  0  -0.051   -4.2573  -0.0516  -1.8613
 UHB  C25   C  CR15  0   0.220   -4.7108  -0.7844  -0.6007
 UHB  O26   O  O     0  -0.477   -3.5881  -0.8317   0.2362
 UHB  O27   O  O     0  -0.483   -2.6151   1.6206   0.5435
 UHB  O28   O  OH1   0  -0.663   -2.7261  -1.8351  -2.4495
 UHB  O29   O  OH1   0  -0.651   -5.0697  -0.4151  -2.9358
 UHB  N30   N  NR5   0  -0.546   -5.8124  -0.1602   0.0824
 UHB  C31   C  CR56  0  -0.011   -7.7647   0.2438   0.9794
 UHB  C32   C  CR56  0   0.489   -7.0427  -0.7170   0.2908
 UHB  C33   C  CR15  0   0.102   -5.8530   1.0849   0.6543
 UHB  N34   N  N     0  -0.451   -7.0004   1.3620   1.1984
 UHB  N35   N  N     0  -0.475   -9.5402  -1.2993   0.9524
 UHB  C36   C  CR16  0   0.046   -8.7292  -2.1229   0.2943
 UHB  N37   N  N     0  -0.458   -7.4774  -1.9193  -0.0786
 UHB  C38   C  CR6   0   0.459   -9.0890  -0.0926   1.3163
 UHB  N39   N  NH2   0  -0.817   -9.8993   0.7362   1.9742
 UHB  H01   H  HCR6  0   0.264   10.3633  -1.1217  -1.5021
 UHB  H02   H  HCR6  0   0.267    8.3209  -1.3471  -2.9095
 UHB  H03   H  HCR6  0   0.278    6.1250  -0.7753  -2.0304
 UHB  H081  H  HCH2  0   0.276    7.8061   1.4817   2.1992
 UHB  H082  H  HCH2  0   0.272    7.5815  -0.1589   2.8108
 UHB  HN09  H  HNR5  0   0.408   10.0119   0.5833   3.1515
 UHB  H14   H  HCH2  0   0.237    3.3987   0.4895   1.6302
 UHB  H14A  H  HCH2  0   0.295    3.7402   2.1587   1.2056
 UHB  H16   H  HCH2  0   0.208    0.9798   1.6874   1.8190
 UHB  H16A  H  HCH2  0   0.253    1.7147   3.1184   1.0867
 UHB  H17   H  HCH2  0   0.272   -0.7216   2.9735   0.6326
 UHB  H17A  H  HCH2  0   0.248    0.2376   2.9736  -0.8500
 UHB  H19   H  HCH2  0   0.274   -0.1006  -0.6795  -1.3141
 UHB  H19A  H  HCH2  0   0.257    0.5823   0.7722  -2.0201
 UHB  H20   H  HCH2  0   0.256    2.2957  -0.5049  -0.8634
 UHB  H20A  H  HCH2  0   0.210    1.3530  -0.5319   0.6316
 UHB  H22   H  HCR5  0   0.294   -1.6763  -1.3087  -0.2757
 UHB  H23   H  HCR5  0   0.270   -2.1941   0.1683  -2.5619
 UHB  H24   H  HCR5  0   0.259   -4.2720   1.0318  -1.6881
 UHB  H25   H  HCR5  0   0.262   -5.0535  -1.7920  -0.8593
 UHB  HO28  H  HOH1  0   0.453   -3.2878  -1.8973  -3.2317
 UHB  HO29  H  HOH1  0   0.471   -4.9536   0.2260  -3.6448
 UHB  H33   H  HCR5  0   0.305   -4.9900   1.7325   0.6490
 UHB  H36   H  HCR6  0   0.252   -9.1554  -3.0851   0.0309
 UHB  HN39  H  HNH2  0   0.411   -9.5876   1.6446   2.2698
 UHB  HN3A  H  HNH2  0   0.404  -10.8366   0.4553   2.2056
 UHB  HN11  H  HNH1  0   0.416    5.5125   0.0474   1.4636

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
 UHB  C01  C02   aromatic  1.387  0.020  1.387
 UHB  C01  C06   aromatic  1.384  0.020  1.384
 UHB  C02  C03   aromatic  1.393  0.020  1.393
 UHB  C03  C04   aromatic  1.396  0.020  1.396
 UHB  C04  C05   aromatic  1.389  0.020  1.389
 UHB  C04  N11   single    1.400  0.020  1.400
 UHB  C05  C06   aromatic  1.383  0.020  1.383
 UHB  C05  C08   single    1.498  0.020  1.498
 UHB  C06  C07   single    1.482  0.020  1.482
 UHB  C07  N09   single    1.350  0.020  1.350
 UHB  C07  O10   double    1.220  0.020  1.220
 UHB  C08  N09   single    1.444  0.020  1.444
 UHB  N11  C12   single    1.360  0.020  1.360
 UHB  C12  O13   double    1.213  0.020  1.213
 UHB  C12  C14   single    1.521  0.020  1.521
 UHB  C14  N15   single    1.436  0.020  1.436
 UHB  N15  C16   single    1.451  0.020  1.451
 UHB  N15  C20   single    1.450  0.020  1.450
 UHB  C16  C17   single    1.518  0.020  1.518
 UHB  C17  N18   single    1.454  0.020  1.454
 UHB  N18  C19   single    1.453  0.020  1.453
 UHB  N18  C21   single    1.345  0.020  1.345
 UHB  C19  C20   single    1.519  0.020  1.519
 UHB  C21  C22   single    1.533  0.020  1.533
 UHB  C21  O27   double    1.222  0.020  1.222
 UHB  C22  C23   single    1.532  0.020  1.532
 UHB  C22  O26   single    1.415  0.020  1.415
 UHB  C23  C24   single    1.531  0.020  1.531
 UHB  C23  O28   single    1.402  0.020  1.402
 UHB  C24  C25   single    1.527  0.020  1.527
 UHB  C24  O29   single    1.395  0.020  1.395
 UHB  C25  O26   single    1.401  0.020  1.401
 UHB  C25  N30   single    1.439  0.020  1.439
 UHB  N30  C32   aromatic  1.366  0.020  1.366
 UHB  N30  C33   aromatic  1.371  0.020  1.371
 UHB  C31  C32   aromatic  1.385  0.020  1.385
 UHB  C31  N34   aromatic  1.372  0.020  1.372
 UHB  C31  C38   aromatic  1.407  0.020  1.407
 UHB  C32  N37   aromatic  1.331  0.020  1.331
 UHB  C33  N34   aromatic  1.300  0.020  1.300
 UHB  N35  C36   aromatic  1.330  0.020  1.330
 UHB  N35  C38   aromatic  1.339  0.020  1.339
 UHB  C36  N37   aromatic  1.322  0.020  1.322
 UHB  C38  N39   single    1.333  0.020  1.333
 UHB  C01  H01   single    0.930  0.020  1.080
 UHB  C02  H02   single    0.930  0.020  1.080
 UHB  C03  H03   single    0.930  0.020  1.080
 UHB  C08  H081  single    0.970  0.020  1.090
 UHB  C08  H082  single    0.970  0.020  1.090
 UHB  N09  HN09  single    0.860  0.020  1.020
 UHB  C14  H14   single    0.970  0.020  1.090
 UHB  C14  H14A  single    0.970  0.020  1.090
 UHB  C16  H16   single    0.970  0.020  1.090
 UHB  C16  H16A  single    0.970  0.020  1.090
 UHB  C17  H17   single    0.970  0.020  1.090
 UHB  C17  H17A  single    0.970  0.020  1.090
 UHB  C19  H19   single    0.970  0.020  1.090
 UHB  C19  H19A  single    0.970  0.020  1.090
 UHB  C20  H20   single    0.970  0.020  1.090
 UHB  C20  H20A  single    0.970  0.020  1.090
 UHB  C22  H22   single    0.970  0.020  1.090
 UHB  C23  H23   single    0.970  0.020  1.090
 UHB  C24  H24   single    0.970  0.020  1.090
 UHB  C25  H25   single    0.970  0.020  1.090
 UHB  O28  HO28  single    0.850  0.020  0.980
 UHB  O29  HO29  single    0.850  0.020  0.980
 UHB  C33  H33   single    0.930  0.020  1.080
 UHB  C36  H36   single    0.930  0.020  1.080
 UHB  N39  HN39  single    0.860  0.020  1.020
 UHB  N39  HN3A  single    0.860  0.020  1.020
 UHB  N11  HN11  single    0.860  0.020  1.020

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
 UHB  H01   C01  C06   121.49  3.000
 UHB  H01   C01  C02   121.38  3.000
 UHB  C06   C01  C02   117.12  3.000
 UHB  H02   C02  C03   118.66  3.000
 UHB  H02   C02  C01   119.93  3.000
 UHB  C03   C02  C01   121.41  3.000
 UHB  H03   C03  C04   120.22  3.000
 UHB  H03   C03  C02   118.89  3.000
 UHB  C04   C03  C02   120.88  3.000
 UHB  N11   C04  C05   118.96  3.000
 UHB  N11   C04  C03   123.47  3.000
 UHB  C05   C04  C03   117.56  3.000
 UHB  C08   C05  C06   109.43  3.000
 UHB  C08   C05  C04   129.73  3.000
 UHB  C06   C05  C04   120.83  3.000
 UHB  C07   C06  C05   108.59  3.000
 UHB  C07   C06  C01   129.21  3.000
 UHB  C05   C06  C01   122.19  3.000
 UHB  O10   C07  N09   127.11  3.000
 UHB  O10   C07  C06   127.47  3.000
 UHB  N09   C07  C06   105.42  3.000
 UHB  H082  C08  H081  107.57  3.000
 UHB  H082  C08  N09   111.33  3.000
 UHB  H081  C08  N09   111.67  3.000
 UHB  H082  C08  C05   112.62  3.000
 UHB  H081  C08  C05   111.93  3.000
 UHB  N09   C08  C05   101.75  3.000
 UHB  HN09  N09  C08   122.32  3.000
 UHB  HN09  N09  C07   122.87  3.000
 UHB  C08   N09  C07   114.81  3.000
 UHB  HN11  N11  C12   116.67  3.000
 UHB  HN11  N11  C04   116.31  3.000
 UHB  C12   N11  C04   126.57  3.000
 UHB  C14   C12  O13   123.25  3.000
 UHB  C14   C12  N11   112.99  3.000
 UHB  O13   C12  N11   123.72  3.000
 UHB  H14A  C14  H14   106.05  3.000
 UHB  H14A  C14  N15   108.83  3.000
 UHB  H14   C14  N15   113.25  3.000
 UHB  H14A  C14  C12   106.11  3.000
 UHB  H14   C14  C12   110.02  3.000
 UHB  N15   C14  C12   112.14  3.000
 UHB  C20   N15  C16   110.73  3.000
 UHB  C20   N15  C14   112.44  3.000
 UHB  C16   N15  C14   112.23  3.000
 UHB  H16A  C16  H16   107.31  3.000
 UHB  H16A  C16  C17   108.71  3.000
 UHB  H16   C16  C17   109.13  3.000
 UHB  H16A  C16  N15   109.07  3.000
 UHB  H16   C16  N15   112.15  3.000
 UHB  C17   C16  N15   110.36  3.000
 UHB  H17A  C17  H17   108.17  3.000
 UHB  H17A  C17  N18   109.03  3.000
 UHB  H17   C17  N18   109.79  3.000
 UHB  H17A  C17  C16   109.67  3.000
 UHB  H17   C17  C16   110.10  3.000
 UHB  N18   C17  C16   110.04  3.000
 UHB  C21   N18  C19   126.61  3.000
 UHB  C21   N18  C17   120.95  3.000
 UHB  C19   N18  C17   112.44  3.000
 UHB  H19A  C19  H19   107.03  3.000
 UHB  H19A  C19  C20   109.65  3.000
 UHB  H19   C19  C20   109.01  3.000
 UHB  H19A  C19  N18   108.80  3.000
 UHB  H19   C19  N18   111.96  3.000
 UHB  C20   C19  N18   110.32  3.000
 UHB  H20A  C20  H20   107.34  3.000
 UHB  H20A  C20  C19   109.03  3.000
 UHB  H20   C20  C19   108.10  3.000
 UHB  H20A  C20  N15   111.82  3.000
 UHB  H20   C20  N15   109.88  3.000
 UHB  C19   C20  N15   110.55  3.000
 UHB  O27   C21  C22   119.86  3.000
 UHB  O27   C21  N18   122.93  3.000
 UHB  C22   C21  N18   117.20  3.000
 UHB  H22   C22  O26   107.87  3.000
 UHB  H22   C22  C23   111.10  3.000
 UHB  O26   C22  C23   106.20  3.000
 UHB  H22   C22  C21   110.54  3.000
 UHB  O26   C22  C21   109.53  3.000
 UHB  C23   C22  C21   111.45  3.000
 UHB  H23   C23  O28   111.74  3.000
 UHB  H23   C23  C24   111.78  3.000
 UHB  O28   C23  C24   111.33  3.000
 UHB  H23   C23  C22   112.61  3.000
 UHB  O28   C23  C22   108.47  3.000
 UHB  C24   C23  C22   100.35  3.000
 UHB  H24   C24  O29   111.78  3.000
 UHB  H24   C24  C25   109.85  3.000
 UHB  O29   C24  C25   109.74  3.000
 UHB  H24   C24  C23   109.07  3.000
 UHB  O29   C24  C23   114.86  3.000
 UHB  C25   C24  C23   100.98  3.000
 UHB  H25   C25  N30   105.76  3.000
 UHB  H25   C25  O26   111.14  3.000
 UHB  N30   C25  O26   110.16  3.000
 UHB  H25   C25  C24   109.85  3.000
 UHB  N30   C25  C24   114.28  3.000
 UHB  O26   C25  C24   105.74  3.000
 UHB  C25   O26  C22   110.83  3.000
 UHB  HO28  O28  C23   107.95  3.000
 UHB  HO29  O29  C24   108.87  3.000
 UHB  C33   N30  C32   106.25  3.000
 UHB  C33   N30  C25   127.94  3.000
 UHB  C32   N30  C25   125.81  3.000
 UHB  C38   C31  N34   132.91  3.000
 UHB  C38   C31  C32   116.34  3.000
 UHB  N34   C31  C32   110.75  3.000
 UHB  N37   C32  C31   126.47  3.000
 UHB  N37   C32  N30   128.31  3.000
 UHB  C31   C32  N30   105.22  3.000
 UHB  H33   C33  N34   125.47  3.000
 UHB  H33   C33  N30   121.29  3.000
 UHB  N34   C33  N30   113.23  3.000
 UHB  C33   N34  C31   104.55  3.000
 UHB  C38   N35  C36   119.15  3.000
 UHB  H36   C36  N37   116.11  3.000
 UHB  H36   C36  N35   115.46  3.000
 UHB  N37   C36  N35   128.43  3.000
 UHB  C36   N37  C32   111.73  3.000
 UHB  N39   C38  N35   119.33  3.000
 UHB  N39   C38  C31   122.79  3.000
 UHB  N35   C38  C31   117.88  3.000
 UHB  HN3A  N39  HN39  118.30  3.000
 UHB  HN3A  N39  C38   120.43  3.000
 UHB  HN39  N39  C38   121.25  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
 UHB  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 UHB  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 UHB  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 UHB  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 UHB  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 UHB  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 UHB  CONST_07  N34   C31  C32  N30     0.00   0.0  0
 UHB  CONST_08  C38   C31  C32  N30   180.00   0.0  0
 UHB  CONST_09  C36   N37  C32  N30   180.00   0.0  0
 UHB  CONST_10  C31   N34  C33  N30     0.00   0.0  0
 UHB  CONST_11  C33   N30  C32  C31     0.00   0.0  0
 UHB  CONST_12  C36   N37  C32  C31     0.00   0.0  0
 UHB  CONST_13  C36   N35  C38  C31     0.00   0.0  0
 UHB  CONST_14  N34   C33  N30  C32     0.00   0.0  0
 UHB  CONST_15  C33   N34  C31  C32     0.00   0.0  0
 UHB  CONST_16  N35   C38  C31  C32     0.00   0.0  0
 UHB  CONST_17  N35   C36  N37  C32     0.00   0.0  0
 UHB  CONST_18  N37   C32  N30  C33   180.00   0.0  0
 UHB  CONST_19  C38   C31  N34  C33   180.00   0.0  0
 UHB  CONST_20  N37   C32  C31  N34   180.00   0.0  0
 UHB  CONST_21  N35   C38  C31  N34   180.00   0.0  0
 UHB  CONST_22  C38   C31  C32  N37     0.00   0.0  0
 UHB  CONST_23  C38   N35  C36  N37     0.00   0.0  0
 UHB  CONST_24  C31   C32  N30  C25   180.00   0.0  0
 UHB  CONST_25  N37   C32  N30  C25     0.00   0.0  0
 UHB  CONST_26  N34   C33  N30  C25   180.00   0.0  0
 UHB  CONST_27  C08   N09  C07  C06     0.00   0.0  0
 UHB  CONST_28  N11   C04  C03  C02   180.00   0.0  0
 UHB  CONST_29  N11   C04  C05  C06   180.00   0.0  0
 UHB  CONST_30  N11   C04  C05  C08     0.00   0.0  0
 UHB  CONST_31  N39   C38  C31  C32   180.00   0.0  0
 UHB  CONST_32  N39   C38  C31  N34     0.00   0.0  0
 UHB  CONST_33  N39   C38  N35  C36   180.00   0.0  0
 UHB  CONST_34  C22   C21  N18  C17   180.00   0.0  0
 UHB  CONST_35  C22   C21  N18  C19     0.00   0.0  0
 UHB  CONST_36  O10   C07  N09  C08   180.00   0.0  0
 UHB  CONST_37  H03   C03  C02  C01   180.00   0.0  0
 UHB  CONST_38  H01   C01  C02  C03   180.00   0.0  0
 UHB  CONST_39  H02   C02  C03  C04   180.00   0.0  0
 UHB  CONST_40  H33   C33  N30  C25     0.00   0.0  0
 UHB  CONST_41  H36   C36  N37  C32   180.00   0.0  0
 UHB  CONST_42  HN09  N09  C07  C06   180.00   0.0  0
 UHB  CONST_43  O27   C21  N18  C17     0.00   0.0  0
 UHB  CONST_44  O27   C21  N18  C19   180.00   0.0  0
 UHB  CONST_48  HN39  N39  C38  C31     0.00   0.0  0
 UHB  CONST_49  HN3A  N39  C38  C31   180.00   0.0  0
 UHB  CONST_50  O13   C12  N11  C04     0.00   0.0  0
 UHB  CONST_51  C14   C12  N11  C04   180.00   0.0  0
 UHB  Var_01    N18   C17  C16  N15    56.71  30.0  1
 UHB  Var_02    N18   C19  C20  N15   -55.77  30.0  1
 UHB  Var_03    C19   C20  N15  C16    58.25  30.0  1
 UHB  Var_04    C19   N18  C17  C16   -55.67  30.0  1
 UHB  Var_05    C20   N15  C16  C17   -58.75  30.0  1
 UHB  Var_06    C20   C19  N18  C17    55.22  30.0  1
 UHB  Var_07    H081  C08  C05  C04   -60.32  30.0  1
 UHB  Var_08    C16   N15  C14  C12  -159.94  30.0  3
 UHB  Var_09    N15   C14  C12  N11  -157.28  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
 UHB  chir_01  C22  C21  C23  O26  positiv
 UHB  chir_02  C23  O28  C24  C22  negativ
 UHB  chir_03  C24  O29  C25  C23  negativ
 UHB  chir_04  C25  O26  N30  C24  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
 UHB  plan-1  C01   0.020
 UHB  plan-1  C02   0.020
 UHB  plan-1  C03   0.020
 UHB  plan-1  C04   0.020
 UHB  plan-1  C05   0.020
 UHB  plan-1  C06   0.020
 UHB  plan-1  C07   0.020
 UHB  plan-1  C08   0.020
 UHB  plan-1  N09   0.020
 UHB  plan-1  O10   0.020
 UHB  plan-1  N11   0.020
 UHB  plan-1  H01   0.020
 UHB  plan-1  H02   0.020
 UHB  plan-1  H03   0.020
 UHB  plan-1  HN09  0.020
 UHB  plan-2  C04   0.020
 UHB  plan-2  N11   0.020
 UHB  plan-2  C12   0.020
 UHB  plan-2  O13   0.020
 UHB  plan-2  C14   0.020
 UHB  plan-2  HN11  0.020
 UHB  plan-3  C25   0.020
 UHB  plan-3  N30   0.020
 UHB  plan-3  C31   0.020
 UHB  plan-3  C32   0.020
 UHB  plan-3  C33   0.020
 UHB  plan-3  N34   0.020
 UHB  plan-3  N35   0.020
 UHB  plan-3  C36   0.020
 UHB  plan-3  N37   0.020
 UHB  plan-3  C38   0.020
 UHB  plan-3  N39   0.020
 UHB  plan-3  H33   0.020
 UHB  plan-3  H36   0.020
 UHB  plan-4  C38   0.020
 UHB  plan-4  N39   0.020
 UHB  plan-4  HN39  0.020
 UHB  plan-4  HN3A  0.020
 UHB  plan-5  C17   0.020
 UHB  plan-5  N18   0.020
 UHB  plan-5  C19   0.020
 UHB  plan-5  C21   0.020
 UHB  plan-5  C22   0.020
 UHB  plan-5  O27   0.020

