# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:43:10 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
#
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
 HO5  HO5  3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  61  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HO5
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
 HO5  CAA  C  CR16  0  -0.292  -0.5462   3.9544  -0.6486
 HO5  CAB  C  CR6   0   0.067   0.8019   3.6186  -0.6011
 HO5  CAC  C  CR6   0   0.321   1.1595   2.4001  -0.0053
 HO5  CAD  C  CR16  0  -0.285   0.1839   1.5652   0.5240
 HO5  CAE  C  CR6   0  -0.060  -1.1625   1.8999   0.4300
 HO5  CAF  C  CR16  0  -0.298  -1.5257   3.1105  -0.1528
 HO5  CAG  C  C     0   0.542  -2.1494   0.9503   1.0249
 HO5  CAJ  C  CR6   0   0.418  -4.5549   0.3345   0.8777
 HO5  CAK  C  CR16  0  -0.399  -5.7028   0.5927   0.1261
 HO5  CAL  C  CR6   0  -0.177  -6.9002  -0.0330   0.4315
 HO5  CAM  C  CR16  0  -0.296  -6.9790  -0.9321   1.4878
 HO5  CAN  C  CR16  0  -0.231  -5.8381  -1.1827   2.2315
 HO5  CAO  C  CR16  0  -0.306  -4.6303  -0.5657   1.9420
 HO5  CAP  C  CH3   0  -0.750   1.8382   4.5401  -1.1685
 HO5  CAR  C  CR6   0   0.614   3.1120   0.8824  -0.1185
 HO5  CAT  C  CR6   0   0.667   3.0297  -1.2809  -0.5995
 HO5  CAV  C  CR6   0   0.663   5.0052  -0.3247  -0.2237
 HO5  CAZ  C  CR15  0   0.117   2.7596  -3.6660  -1.1515
 HO5  CBB  C  CR15  0  -0.209   0.6360  -3.7807  -1.3097
 HO5  CBC  C  CR15  0  -0.089   0.9031  -2.4852  -1.0068
 HO5  CBD  C  CH2   0  -0.261   7.0761  -1.6346  -0.4107
 HO5  CBE  C  CH2   0  -0.501   8.5170  -1.1365  -0.4570
 HO5  CBF  C  CR15  0  -0.013   8.5249   0.0326   0.5155
 HO5  CBG  C  CH2   0  -0.285   7.1864   0.7050   0.2192
 HO5  CBI  C  CT    0   1.054  -8.1024   0.2264  -0.4229
 HO5  FBJ  F  F     0  -0.314  -8.1474  -0.6070  -1.4738
 HO5  FBK  F  F     0  -0.306  -9.2455   0.0589   0.2502
 HO5  FBL  F  F     0  -0.307  -8.1167   1.4688  -0.9185
 HO5  NAH  N  NH1   0  -0.771  -3.4022   1.0255   0.5027
 HO5  NAQ  N  NH1   0  -0.761   2.5215   2.0816   0.0806
 HO5  NAS  N  N     0  -0.512   2.3468  -0.1692  -0.4209
 HO5  NAU  N  N     0  -0.514   4.3265  -1.4498  -0.5227
 HO5  NAW  N  N     0  -0.525   4.4339   0.8637  -0.0091
 HO5  NAX  N  NR5   0  -0.531   2.2750  -2.4134  -0.9053
 HO5  NAY  N  NR5   0  -0.498   6.3272  -0.4130  -0.1390
 HO5  NBA  N  N     0  -0.443   1.8011  -4.5062  -1.3977
 HO5  OAI  O  O     0  -0.455  -1.8275   0.1694   1.9027
 HO5  H1   H  HCR6  0   0.263  -0.8371   4.8981  -1.0921
 HO5  H2   H  HCR6  0   0.270   0.4701   0.6450   1.0100
 HO5  H3   H  HCR6  0   0.260  -2.5584   3.4310  -0.2030
 HO5  H4   H  HCR6  0   0.288  -5.6460   1.2967  -0.6955
 HO5  H5   H  HCR6  0   0.273  -7.9054  -1.4305   1.7376
 HO5  H6   H  HCR6  0   0.272  -5.8839  -1.8765   3.0600
 HO5  H7   H  HCR6  0   0.291  -3.7659  -0.7900   2.5438
 HO5  H8   H  HCH3  0   0.256   2.4834   4.9555  -0.3902
 HO5  H9   H  HCH3  0   0.257   2.4846   4.0289  -1.8843
 HO5  H10  H  HCH3  0   0.264   1.3709   5.3795  -1.6791
 HO5  H11  H  HCR5  0   0.296   3.8153  -3.8826  -1.1349
 HO5  H12  H  HCR5  0   0.262  -0.3295  -4.2341  -1.4713
 HO5  H13  H  HCR5  0   0.296   0.2701  -1.6286  -0.8593
 HO5  H14  H  HCH2  0   0.253   6.7598  -2.0883  -1.3491
 HO5  H15  H  HCH2  0   0.244   6.9227  -2.3696   0.3828
 HO5  H16  H  HCH2  0   0.263   9.2410  -1.9096  -0.2015
 HO5  H17  H  HCH2  0   0.253   8.7560  -0.7708  -1.4573
 HO5  H18  H  HCR5  0   0.240   9.3539   0.7247   0.3321
 HO5  H19  H  HCH2  0   0.260   6.7920   1.2560   1.0739
 HO5  H20  H  HCH2  0   0.245   7.2842   1.4085  -0.6130
 HO5  H21  H  HNH1  0   0.426  -3.5207   1.6311  -0.2947
 HO5  H22  H  HNH1  0   0.411   3.1697   2.8447   0.2063
 HO5  OBH  O  OH1   0  -0.669   8.5734  -0.4954   1.8228
 HO5  H23  H  HOH1  0   0.452   8.5309   0.2343   2.4486

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
 HO5  NBA  CBB  aromatic  1.375  0.020  1.375
 HO5  NBA  CAZ  aromatic  1.298  0.020  1.298
 HO5  CBB  CBC  aromatic  1.357  0.020  1.357
 HO5  CAZ  NAX  aromatic  1.365  0.020  1.365
 HO5  CBC  NAX  aromatic  1.378  0.020  1.378
 HO5  NAX  CAT  single    1.395  0.020  1.395
 HO5  CAT  NAS  aromatic  1.317  0.020  1.317
 HO5  CAT  NAU  aromatic  1.310  0.020  1.310
 HO5  NAS  CAR  aromatic  1.335  0.020  1.335
 HO5  NAU  CAV  aromatic  1.348  0.020  1.348
 HO5  NAQ  CAR  single    1.351  0.020  1.351
 HO5  NAQ  CAC  single    1.401  0.020  1.401
 HO5  CAR  NAW  aromatic  1.327  0.020  1.327
 HO5  CAP  CAB  single    1.498  0.020  1.498
 HO5  CAC  CAB  aromatic  1.403  0.020  1.403
 HO5  CAC  CAD  aromatic  1.389  0.020  1.389
 HO5  CAV  NAW  aromatic  1.336  0.020  1.336
 HO5  CAV  NAY  single    1.328  0.020  1.328
 HO5  CAB  CAA  aromatic  1.390  0.020  1.390
 HO5  CAD  CAE  aromatic  1.391  0.020  1.391
 HO5  CBG  NAY  single    1.455  0.020  1.455
 HO5  CBG  CBF  single    1.527  0.020  1.527
 HO5  NAY  CBD  single    1.458  0.020  1.458
 HO5  CAA  CAF  aromatic  1.385  0.020  1.385
 HO5  CAE  CAF  aromatic  1.392  0.020  1.392
 HO5  CAE  CAG  single    1.493  0.020  1.493
 HO5  OAI  CAG  double    1.218  0.020  1.218
 HO5  FBK  CBI  single    1.337  0.020  1.337
 HO5  CBD  CBE  single    1.525  0.020  1.525
 HO5  CAG  NAH  single    1.359  0.020  1.359
 HO5  CBF  CBE  single    1.521  0.020  1.521
 HO5  CBF  OBH  single    1.411  0.020  1.411
 HO5  CAK  CAJ  aromatic  1.396  0.020  1.396
 HO5  CAK  CAL  aromatic  1.385  0.020  1.385
 HO5  NAH  CAJ  single    1.395  0.020  1.395
 HO5  CBI  FBJ  single    1.342  0.020  1.342
 HO5  CBI  CAL  single    1.497  0.020  1.497
 HO5  CBI  FBL  single    1.338  0.020  1.338
 HO5  CAJ  CAO  aromatic  1.396  0.020  1.396
 HO5  CAL  CAM  aromatic  1.389  0.020  1.389
 HO5  CAO  CAN  aromatic  1.387  0.020  1.387
 HO5  CAM  CAN  aromatic  1.385  0.020  1.385
 HO5  CAA  H1   single    0.930  0.020  1.080
 HO5  CAD  H2   single    0.930  0.020  1.080
 HO5  CAF  H3   single    0.930  0.020  1.080
 HO5  CAK  H4   single    0.930  0.020  1.080
 HO5  CAM  H5   single    0.930  0.020  1.080
 HO5  CAN  H6   single    0.930  0.020  1.080
 HO5  CAO  H7   single    0.930  0.020  1.080
 HO5  CAP  H8   single    0.970  0.020  1.090
 HO5  CAP  H9   single    0.970  0.020  1.090
 HO5  CAP  H10  single    0.970  0.020  1.090
 HO5  CAZ  H11  single    0.930  0.020  1.080
 HO5  CBB  H12  single    0.930  0.020  1.080
 HO5  CBC  H13  single    0.930  0.020  1.080
 HO5  CBD  H14  single    0.970  0.020  1.090
 HO5  CBD  H15  single    0.970  0.020  1.090
 HO5  CBE  H16  single    0.970  0.020  1.090
 HO5  CBE  H17  single    0.970  0.020  1.090
 HO5  CBF  H18  single    0.970  0.020  1.090
 HO5  CBG  H19  single    0.970  0.020  1.090
 HO5  CBG  H20  single    0.970  0.020  1.090
 HO5  NAH  H21  single    0.860  0.020  1.020
 HO5  NAQ  H22  single    0.860  0.020  1.020
 HO5  OBH  H23  single    0.850  0.020  0.980

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
 HO5  H1   CAA  CAF  119.20  3.000
 HO5  H1   CAA  CAB  119.02  3.000
 HO5  CAF  CAA  CAB  121.77  3.000
 HO5  CAP  CAB  CAC  121.25  3.000
 HO5  CAC  CAB  CAA  118.14  3.000
 HO5  CAP  CAB  CAA  120.62  3.000
 HO5  NAQ  CAC  CAD  121.51  3.000
 HO5  CAD  CAC  CAB  120.33  3.000
 HO5  NAQ  CAC  CAB  118.12  3.000
 HO5  H2   CAD  CAE  119.50  3.000
 HO5  H2   CAD  CAC  119.86  3.000
 HO5  CAE  CAD  CAC  120.64  3.000
 HO5  CAG  CAE  CAF  123.20  3.000
 HO5  CAG  CAE  CAD  117.38  3.000
 HO5  CAF  CAE  CAD  119.36  3.000
 HO5  H3   CAF  CAE  121.73  3.000
 HO5  H3   CAF  CAA  118.54  3.000
 HO5  CAE  CAF  CAA  119.70  3.000
 HO5  OAI  CAG  NAH  123.77  3.000
 HO5  NAH  CAG  CAE  114.90  3.000
 HO5  OAI  CAG  CAE  121.34  3.000
 HO5  NAH  CAJ  CAO  124.67  3.000
 HO5  CAO  CAJ  CAK  119.03  3.000
 HO5  NAH  CAJ  CAK  116.30  3.000
 HO5  H4   CAK  CAL  120.40  3.000
 HO5  H4   CAK  CAJ  119.03  3.000
 HO5  CAL  CAK  CAJ  120.57  3.000
 HO5  CBI  CAL  CAM  120.02  3.000
 HO5  CAM  CAL  CAK  120.59  3.000
 HO5  CBI  CAL  CAK  119.34  3.000
 HO5  H5   CAM  CAN  119.90  3.000
 HO5  H5   CAM  CAL  121.50  3.000
 HO5  CAN  CAM  CAL  118.60  3.000
 HO5  H6   CAN  CAO  118.83  3.000
 HO5  H6   CAN  CAM  119.51  3.000
 HO5  CAO  CAN  CAM  121.66  3.000
 HO5  H7   CAO  CAN  119.33  3.000
 HO5  H7   CAO  CAJ  121.13  3.000
 HO5  CAN  CAO  CAJ  119.54  3.000
 HO5  H10  CAP  H9   107.93  3.000
 HO5  H10  CAP  H8   107.12  3.000
 HO5  H9   CAP  H8   107.18  3.000
 HO5  H10  CAP  CAB  110.80  3.000
 HO5  H9   CAP  CAB  111.71  3.000
 HO5  H8   CAP  CAB  111.86  3.000
 HO5  NAW  CAR  NAS  125.36  3.000
 HO5  NAW  CAR  NAQ  115.83  3.000
 HO5  NAS  CAR  NAQ  118.80  3.000
 HO5  NAX  CAT  NAU  116.35  3.000
 HO5  NAU  CAT  NAS  127.90  3.000
 HO5  NAX  CAT  NAS  115.75  3.000
 HO5  NAY  CAV  NAW  118.35  3.000
 HO5  NAY  CAV  NAU  117.40  3.000
 HO5  NAW  CAV  NAU  124.26  3.000
 HO5  H11  CAZ  NBA  126.58  3.000
 HO5  H11  CAZ  NAX  121.95  3.000
 HO5  NBA  CAZ  NAX  111.46  3.000
 HO5  H12  CBB  NBA  121.79  3.000
 HO5  H12  CBB  CBC  127.65  3.000
 HO5  NBA  CBB  CBC  110.55  3.000
 HO5  H13  CBC  NAX  122.33  3.000
 HO5  H13  CBC  CBB  132.47  3.000
 HO5  NAX  CBC  CBB  105.20  3.000
 HO5  H15  CBD  H14  107.74  3.000
 HO5  H15  CBD  NAY  110.86  3.000
 HO5  H14  CBD  NAY  111.12  3.000
 HO5  H15  CBD  CBE  111.99  3.000
 HO5  H14  CBD  CBE  112.59  3.000
 HO5  NAY  CBD  CBE  102.54  3.000
 HO5  H17  CBE  H16  107.89  3.000
 HO5  H17  CBE  CBF  109.11  3.000
 HO5  H16  CBE  CBF  113.08  3.000
 HO5  H17  CBE  CBD  110.13  3.000
 HO5  H16  CBE  CBD  112.89  3.000
 HO5  CBF  CBE  CBD  103.68  3.000
 HO5  H18  CBF  OBH  111.45  3.000
 HO5  H18  CBF  CBG  110.65  3.000
 HO5  OBH  CBF  CBG  112.01  3.000
 HO5  H18  CBF  CBE  112.50  3.000
 HO5  OBH  CBF  CBE  107.76  3.000
 HO5  CBG  CBF  CBE  102.12  3.000
 HO5  H20  CBG  H19  107.67  3.000
 HO5  H20  CBG  NAY  111.08  3.000
 HO5  H19  CBG  NAY  111.56  3.000
 HO5  H20  CBG  CBF  110.64  3.000
 HO5  H19  CBG  CBF  112.79  3.000
 HO5  NAY  CBG  CBF  103.12  3.000
 HO5  FBL  CBI  FBK  107.08  3.000
 HO5  FBL  CBI  FBJ  106.63  3.000
 HO5  FBK  CBI  FBJ  106.72  3.000
 HO5  FBL  CBI  CAL  112.38  3.000
 HO5  FBJ  CBI  CAL  111.48  3.000
 HO5  FBK  CBI  CAL  112.18  3.000
 HO5  H21  NAH  CAJ  114.39  3.000
 HO5  H21  NAH  CAG  116.44  3.000
 HO5  CAJ  NAH  CAG  129.11  3.000
 HO5  H22  NAQ  CAR  114.12  3.000
 HO5  H22  NAQ  CAC  117.39  3.000
 HO5  CAR  NAQ  CAC  128.12  3.000
 HO5  CAT  NAS  CAR  113.47  3.000
 HO5  CAV  NAU  CAT  113.83  3.000
 HO5  CAV  NAW  CAR  115.18  3.000
 HO5  CBC  NAX  CAZ  107.00  3.000
 HO5  CBC  NAX  CAT  126.68  3.000
 HO5  CAZ  NAX  CAT  126.32  3.000
 HO5  CBG  NAY  CBD  112.73  3.000
 HO5  CBD  NAY  CAV  123.72  3.000
 HO5  CBG  NAY  CAV  123.55  3.000
 HO5  CBB  NBA  CAZ  105.78  3.000
 HO5  H23  OBH  CBF  108.50  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
 HO5  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HO5  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HO5  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HO5  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HO5  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HO5  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HO5  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HO5  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HO5  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HO5  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 HO5  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HO5  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HO5  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HO5  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HO5  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HO5  CONST_16  NBA  CAZ  NAX  CAT   180.00   0.0  0
 HO5  CONST_17  CBB  CBC  NAX  CAT   180.00   0.0  0
 HO5  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HO5  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HO5  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HO5  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HO5  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HO5  CONST_23  CBC  CBB  NBA  CAZ     0.00   0.0  0
 HO5  CONST_24  CBB  CBC  NAX  CAZ     0.00   0.0  0
 HO5  CONST_25  NAS  CAT  NAX  CAZ   180.00   0.0  0
 HO5  CONST_26  NAU  CAT  NAX  CAZ     0.00   0.0  0
 HO5  CONST_27  NAX  CAZ  NBA  CBB     0.00   0.0  0
 HO5  CONST_28  NBA  CAZ  NAX  CBC     0.00   0.0  0
 HO5  CONST_29  NAS  CAT  NAX  CBC     0.00   0.0  0
 HO5  CONST_30  NAU  CAT  NAX  CBC   180.00   0.0  0
 HO5  CONST_31  NBA  CBB  CBC  NAX     0.00   0.0  0
 HO5  CONST_32  NAY  CAV  NAW  CAR   180.00   0.0  0
 HO5  CONST_33  NAY  CAV  NAU  CAT   180.00   0.0  0
 HO5  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HO5  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HO5  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HO5  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HO5  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HO5  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HO5  CONST_40  CBI  CAL  CAK  CAJ   180.00   0.0  0
 HO5  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HO5  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HO5  CONST_43  CBI  CAL  CAM  CAN   180.00   0.0  0
 HO5  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HO5  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HO5  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HO5  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HO5  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HO5  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HO5  CONST_50  H7   CAO  CAJ  CAK   180.00   0.0  0
 HO5  CONST_51  H5   CAM  CAL  CAK   180.00   0.0  0
 HO5  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HO5  CONST_53  H11  CAZ  NAX  CAT     0.00   0.0  0
 HO5  CONST_54  H13  CBC  NAX  CAT     0.00   0.0  0
 HO5  CONST_55  H12  CBB  NBA  CAZ   180.00   0.0  0
 HO5  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HO5  CONST_57  CAK  CAJ  NAH  CAG   180.00   0.0  0
 HO5  CONST_58  CAO  CAJ  NAH  CAG     0.00   0.0  0
 HO5  CONST_59  H21  NAH  CAJ  CAK     0.00   0.0  0
 HO5  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HO5  Var_01    CBF  CBG  NAY  CAV   166.45  30.0  1
 HO5  Var_02    CBE  CBD  NAY  CAV   168.79  30.0  1
 HO5  Var_03    NAU  CAV  NAY  CBD     2.94  30.0  1
 HO5  Var_04    NAY  CBD  CBE  CBF    31.14  30.0  1
 HO5  Var_05    CAR  NAQ  CAC  CAB  -139.64  30.0  3
 HO5  Var_06    NAS  CAR  NAQ  CAC    -0.96  30.0  2
 HO5  Var_07    OAI  CAG  CAE  CAD    23.01  30.0  2
 HO5  Var_08    FBK  CBI  CAL  CAK  -153.38  30.0  3
 HO5  Var_09    H8   CAP  CAB  CAA   113.26  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
 HO5  chir_01  CBF  CBG  CBE  OBH  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
 HO5  plan-1  CAT  0.020
 HO5  plan-1  CAZ  0.020
 HO5  plan-1  CBB  0.020
 HO5  plan-1  CBC  0.020
 HO5  plan-1  NAX  0.020
 HO5  plan-1  NBA  0.020
 HO5  plan-1  H11  0.020
 HO5  plan-1  H12  0.020
 HO5  plan-1  H13  0.020
 HO5  plan-2  CAA  0.020
 HO5  plan-2  CAB  0.020
 HO5  plan-2  CAC  0.020
 HO5  plan-2  CAD  0.020
 HO5  plan-2  CAE  0.020
 HO5  plan-2  CAF  0.020
 HO5  plan-2  CAG  0.020
 HO5  plan-2  CAP  0.020
 HO5  plan-2  NAQ  0.020
 HO5  plan-2  H1   0.020
 HO5  plan-2  H2   0.020
 HO5  plan-2  H3   0.020
 HO5  plan-3  CAJ  0.020
 HO5  plan-3  CAK  0.020
 HO5  plan-3  CAL  0.020
 HO5  plan-3  CAM  0.020
 HO5  plan-3  CAN  0.020
 HO5  plan-3  CAO  0.020
 HO5  plan-3  CBI  0.020
 HO5  plan-3  NAH  0.020
 HO5  plan-3  H4   0.020
 HO5  plan-3  H5   0.020
 HO5  plan-3  H6   0.020
 HO5  plan-3  H7   0.020
 HO5  plan-4  CAR  0.020
 HO5  plan-4  CAT  0.020
 HO5  plan-4  CAV  0.020
 HO5  plan-4  NAQ  0.020
 HO5  plan-4  NAS  0.020
 HO5  plan-4  NAU  0.020
 HO5  plan-4  NAW  0.020
 HO5  plan-4  NAX  0.020
 HO5  plan-4  NAY  0.020
 HO5  plan-5  CAE  0.020
 HO5  plan-5  CAG  0.020
 HO5  plan-5  CAJ  0.020
 HO5  plan-5  NAH  0.020
 HO5  plan-5  OAI  0.020
 HO5  plan-5  H21  0.020

