# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:25:07 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-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)N4CCC(O)CC4)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
 HOT  HOT  3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  64  39  .  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_HOT
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
 HOT  CAA  C  CR16  0  -0.293    0.7282   4.0710   0.3526
 HOT  CAB  C  CR6   0   0.068   -0.6053   3.7058   0.2061
 HOT  CAC  C  CR6   0   0.319   -0.8903   2.4708  -0.3933
 HOT  CAD  C  CR16  0  -0.282    0.1392   1.6516  -0.8377
 HOT  CAE  C  CR6   0  -0.066    1.4670   2.0161  -0.6457
 HOT  CAF  C  CR16  0  -0.295    1.7598   3.2404  -0.0519
 HOT  CAG  C  C     0   0.537    2.5160   1.0823  -1.1506
 HOT  CAJ  C  CR6   0   0.416    4.8761   0.4356  -0.7753
 HOT  CAK  C  CR16  0  -0.391    5.8106   0.3565   0.2577
 HOT  CAL  C  CR6   0  -0.178    7.0003  -0.3292   0.0753
 HOT  CAM  C  CR16  0  -0.291    7.2748  -0.9593  -1.1329
 HOT  CAN  C  CR16  0  -0.235    6.3449  -0.8739  -2.1555
 HOT  CAO  C  CR16  0  -0.297    5.1538  -0.1823  -1.9944
 HOT  CAP  C  CH3   0  -0.748   -1.7036   4.6124   0.6711
 HOT  CAR  C  CR6   0   0.617   -2.8022   0.9032  -0.3906
 HOT  CAT  C  CR6   0   0.669   -2.6981  -1.2351   0.1715
 HOT  CAV  C  CR6   0   0.682   -4.6586  -0.3721  -0.4572
 HOT  CAY  C  CR15  0   0.116   -2.4129  -3.5879   0.8469
 HOT  CBA  C  CR15  0  -0.209   -0.3149  -3.6196   1.2272
 HOT  CBB  C  CR15  0  -0.089   -0.5905  -2.3466   0.8469
 HOT  CBD  C  CH2   0  -0.328   -6.6651  -1.7802  -0.5327
 HOT  CBE  C  CH2   0  -0.459   -7.8074  -1.6331   0.4649
 HOT  CBF  C  CH1   0   0.066   -8.7473  -0.5172   0.0407
 HOT  CBG  C  CH2   0  -0.475   -7.9633   0.7774  -0.1451
 HOT  CBH  C  CH2   0  -0.324   -6.8133   0.5821  -1.1270
 HOT  CBJ  C  CT    0   1.054    7.9747  -0.4469   1.2060
 HOT  FBK  F  F     0  -0.314    7.7991  -1.5890   1.8885
 HOT  FBL  F  F     0  -0.308    9.2420  -0.4485   0.7767
 HOT  FBM  F  F     0  -0.305    7.8605   0.5505   2.0891
 HOT  NAH  N  NH1   0  -0.769    3.7185   1.1752  -0.5221
 HOT  NAQ  N  NH1   0  -0.761   -2.2347   2.1152  -0.5736
 HOT  NAS  N  N     0  -0.511   -2.0365  -0.1059   0.0321
 HOT  NAU  N  N     0  -0.526   -3.9705  -1.4546  -0.0454
 HOT  NAW  N  N     0  -0.533   -4.1013   0.8275  -0.6425
 HOT  NAX  N  NR5   0  -0.532   -1.9459  -2.3285   0.6014
 HOT  NAZ  N  N     0  -0.443   -1.4587  -4.3831   1.2243
 HOT  NBC  N  NT    0  -0.486   -5.9647  -0.5182  -0.7029
 HOT  OAI  O  O     0  -0.454    2.2863   0.2946  -2.0504
 HOT  H1   H  HCR6  0   0.262    0.9656   5.0272   0.8011
 HOT  H2   H  HCR6  0   0.269   -0.0918   0.7208  -1.3332
 HOT  H3   H  HCR6  0   0.263    2.7801   3.5790   0.0753
 HOT  H4   H  HCR6  0   0.286    5.5907   0.8401   1.2017
 HOT  H5   H  HCR6  0   0.274    8.1966  -1.5031  -1.2887
 HOT  H6   H  HCR6  0   0.272    6.5513  -1.3494  -3.1050
 HOT  H7   H  HCR6  0   0.286    4.4638  -0.1230  -2.8197
 HOT  H8   H  HCH3  0   0.255   -2.2961   4.9918  -0.1653
 HOT  H9   H  HCH3  0   0.257   -2.3918   4.0992   1.3450
 HOT  H10  H  HCH3  0   0.263   -1.2997   5.4751   1.1972
 HOT  H11  H  HCR5  0   0.297   -3.4532  -3.8451   0.7310
 HOT  H12  H  HCR5  0   0.262    0.6429  -4.0322   1.5025
 HOT  H13  H  HCR5  0   0.297    0.0268  -1.4740   0.7293
 HOT  H14  H  HCH2  0   0.285   -5.9657  -2.5440  -0.2094
 HOT  H15  H  HCH2  0   0.243   -7.0601  -2.0863  -1.5074
 HOT  H16  H  HCH2  0   0.249   -8.3452  -2.5820   0.5275
 HOT  H17  H  HCH2  0   0.232   -7.4000  -1.4180   1.4576
 HOT  H18  H  HCH1  0   0.193   -9.1814  -0.7930  -0.9337
 HOT  H19  H  HCH2  0   0.246   -8.6157   1.5689  -0.5244
 HOT  H20  H  HCH2  0   0.231   -7.5691   1.1087   0.8205
 HOT  H21  H  HCH2  0   0.243   -7.2076   0.3515  -2.1226
 HOT  H22  H  HCH2  0   0.280   -6.2201   1.4868  -1.2123
 HOT  H23  H  HNH1  0   0.425    3.7529   1.7412   0.3119
 HOT  H24  H  HNH1  0   0.411   -2.8870   2.8514  -0.8007
 HOT  OBI  O  OH1   0  -0.672   -9.7608  -0.3992   1.0148
 HOT  H25  H  HOH1  0   0.448  -10.3932   0.2605   0.7131

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
 HOT  NAZ  CBA  aromatic  1.375  0.020  1.375
 HOT  NAZ  CAY  aromatic  1.298  0.020  1.298
 HOT  CBA  CBB  aromatic  1.357  0.020  1.357
 HOT  CAY  NAX  aromatic  1.365  0.020  1.365
 HOT  CBB  NAX  aromatic  1.378  0.020  1.378
 HOT  NAX  CAT  single    1.395  0.020  1.395
 HOT  CAT  NAS  aromatic  1.316  0.020  1.316
 HOT  CAT  NAU  aromatic  1.309  0.020  1.309
 HOT  NAS  CAR  aromatic  1.335  0.020  1.335
 HOT  NAU  CAV  aromatic  1.347  0.020  1.347
 HOT  NAQ  CAR  single    1.351  0.020  1.351
 HOT  NAQ  CAC  single    1.402  0.020  1.402
 HOT  CAR  NAW  aromatic  1.325  0.020  1.325
 HOT  CAP  CAB  single    1.498  0.020  1.498
 HOT  CAV  NAW  aromatic  1.336  0.020  1.336
 HOT  CAV  NBC  single    1.337  0.020  1.337
 HOT  CAC  CAB  aromatic  1.402  0.020  1.402
 HOT  CAC  CAD  aromatic  1.389  0.020  1.389
 HOT  CAB  CAA  aromatic  1.390  0.020  1.390
 HOT  CAD  CAE  aromatic  1.390  0.020  1.390
 HOT  NBC  CBH  single    1.453  0.020  1.453
 HOT  NBC  CBD  single    1.453  0.020  1.453
 HOT  CBH  CBG  single    1.525  0.020  1.525
 HOT  CAA  CAF  aromatic  1.385  0.020  1.385
 HOT  CAE  CAF  aromatic  1.392  0.020  1.392
 HOT  CAE  CAG  single    1.492  0.020  1.492
 HOT  OAI  CAG  double    1.218  0.020  1.218
 HOT  CBG  CBF  single    1.525  0.020  1.525
 HOT  FBM  CBJ  single    1.337  0.020  1.337
 HOT  CBD  CBE  single    1.524  0.020  1.524
 HOT  CAG  NAH  single    1.360  0.020  1.360
 HOT  CBE  CBF  single    1.519  0.020  1.519
 HOT  NAH  CAJ  single    1.397  0.020  1.397
 HOT  CAK  CAJ  aromatic  1.395  0.020  1.395
 HOT  CAK  CAL  aromatic  1.385  0.020  1.385
 HOT  CBF  OBI  single    1.411  0.020  1.411
 HOT  CBJ  FBK  single    1.342  0.020  1.342
 HOT  CBJ  FBL  single    1.338  0.020  1.338
 HOT  CBJ  CAL  single    1.497  0.020  1.497
 HOT  CAJ  CAO  aromatic  1.395  0.020  1.395
 HOT  CAL  CAM  aromatic  1.390  0.020  1.390
 HOT  CAO  CAN  aromatic  1.387  0.020  1.387
 HOT  CAM  CAN  aromatic  1.385  0.020  1.385
 HOT  CAA  H1   single    0.930  0.020  1.080
 HOT  CAD  H2   single    0.930  0.020  1.080
 HOT  CAF  H3   single    0.930  0.020  1.080
 HOT  CAK  H4   single    0.930  0.020  1.080
 HOT  CAM  H5   single    0.930  0.020  1.080
 HOT  CAN  H6   single    0.930  0.020  1.080
 HOT  CAO  H7   single    0.930  0.020  1.080
 HOT  CAP  H8   single    0.970  0.020  1.090
 HOT  CAP  H9   single    0.970  0.020  1.090
 HOT  CAP  H10  single    0.970  0.020  1.090
 HOT  CAY  H11  single    0.930  0.020  1.080
 HOT  CBA  H12  single    0.930  0.020  1.080
 HOT  CBB  H13  single    0.930  0.020  1.080
 HOT  CBD  H14  single    0.970  0.020  1.090
 HOT  CBD  H15  single    0.970  0.020  1.090
 HOT  CBE  H16  single    0.970  0.020  1.090
 HOT  CBE  H17  single    0.970  0.020  1.090
 HOT  CBF  H18  single    0.970  0.020  1.090
 HOT  CBG  H19  single    0.970  0.020  1.090
 HOT  CBG  H20  single    0.970  0.020  1.090
 HOT  CBH  H21  single    0.970  0.020  1.090
 HOT  CBH  H22  single    0.970  0.020  1.090
 HOT  NAH  H23  single    0.860  0.020  1.020
 HOT  NAQ  H24  single    0.860  0.020  1.020
 HOT  OBI  H25  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
 HOT  H1   CAA  CAF  119.18  3.000
 HOT  H1   CAA  CAB  119.07  3.000
 HOT  CAF  CAA  CAB  121.75  3.000
 HOT  CAP  CAB  CAC  121.11  3.000
 HOT  CAC  CAB  CAA  118.12  3.000
 HOT  CAP  CAB  CAA  120.77  3.000
 HOT  NAQ  CAC  CAD  121.34  3.000
 HOT  CAD  CAC  CAB  120.38  3.000
 HOT  NAQ  CAC  CAB  118.24  3.000
 HOT  H2   CAD  CAE  119.59  3.000
 HOT  H2   CAD  CAC  119.79  3.000
 HOT  CAE  CAD  CAC  120.61  3.000
 HOT  CAG  CAE  CAF  123.15  3.000
 HOT  CAG  CAE  CAD  117.42  3.000
 HOT  CAF  CAE  CAD  119.37  3.000
 HOT  H3   CAF  CAE  121.57  3.000
 HOT  H3   CAF  CAA  118.70  3.000
 HOT  CAE  CAF  CAA  119.70  3.000
 HOT  OAI  CAG  NAH  123.54  3.000
 HOT  NAH  CAG  CAE  114.98  3.000
 HOT  OAI  CAG  CAE  121.48  3.000
 HOT  NAH  CAJ  CAO  123.92  3.000
 HOT  CAO  CAJ  CAK  119.25  3.000
 HOT  NAH  CAJ  CAK  116.80  3.000
 HOT  H4   CAK  CAL  120.67  3.000
 HOT  H4   CAK  CAJ  118.94  3.000
 HOT  CAL  CAK  CAJ  120.39  3.000
 HOT  CBJ  CAL  CAM  119.49  3.000
 HOT  CAM  CAL  CAK  120.56  3.000
 HOT  CBJ  CAL  CAK  119.89  3.000
 HOT  H5   CAM  CAN  119.80  3.000
 HOT  H5   CAM  CAL  121.43  3.000
 HOT  CAN  CAM  CAL  118.77  3.000
 HOT  H6   CAN  CAO  119.02  3.000
 HOT  H6   CAN  CAM  119.53  3.000
 HOT  CAO  CAN  CAM  121.45  3.000
 HOT  H7   CAO  CAN  119.24  3.000
 HOT  H7   CAO  CAJ  121.18  3.000
 HOT  CAN  CAO  CAJ  119.57  3.000
 HOT  H10  CAP  H9   107.96  3.000
 HOT  H10  CAP  H8   107.21  3.000
 HOT  H9   CAP  H8   107.09  3.000
 HOT  H10  CAP  CAB  110.96  3.000
 HOT  H9   CAP  CAB  111.68  3.000
 HOT  H8   CAP  CAB  111.71  3.000
 HOT  NAW  CAR  NAS  125.38  3.000
 HOT  NAW  CAR  NAQ  115.93  3.000
 HOT  NAS  CAR  NAQ  118.69  3.000
 HOT  NAX  CAT  NAU  116.34  3.000
 HOT  NAU  CAT  NAS  127.93  3.000
 HOT  NAX  CAT  NAS  115.73  3.000
 HOT  NBC  CAV  NAW  118.70  3.000
 HOT  NBC  CAV  NAU  117.86  3.000
 HOT  NAW  CAV  NAU  123.43  3.000
 HOT  H11  CAY  NAZ  126.48  3.000
 HOT  H11  CAY  NAX  122.06  3.000
 HOT  NAZ  CAY  NAX  111.46  3.000
 HOT  H12  CBA  NAZ  121.79  3.000
 HOT  H12  CBA  CBB  127.65  3.000
 HOT  NAZ  CBA  CBB  110.57  3.000
 HOT  H13  CBB  NAX  122.32  3.000
 HOT  H13  CBB  CBA  132.48  3.000
 HOT  NAX  CBB  CBA  105.20  3.000
 HOT  H15  CBD  H14  107.51  3.000
 HOT  H15  CBD  NBC  108.20  3.000
 HOT  H14  CBD  NBC  109.61  3.000
 HOT  H15  CBD  CBE  109.83  3.000
 HOT  H14  CBD  CBE  110.87  3.000
 HOT  NBC  CBD  CBE  110.74  3.000
 HOT  H17  CBE  H16  107.57  3.000
 HOT  H17  CBE  CBF  109.83  3.000
 HOT  H16  CBE  CBF  110.45  3.000
 HOT  H17  CBE  CBD  109.50  3.000
 HOT  H16  CBE  CBD  108.83  3.000
 HOT  CBF  CBE  CBD  110.61  3.000
 HOT  H18  CBF  OBI  110.40  3.000
 HOT  H18  CBF  CBG  107.90  3.000
 HOT  OBI  CBF  CBG  112.49  3.000
 HOT  H18  CBF  CBE  107.87  3.000
 HOT  OBI  CBF  CBE  108.25  3.000
 HOT  CBG  CBF  CBE  109.85  3.000
 HOT  H20  CBG  H19  107.56  3.000
 HOT  H20  CBG  CBH  109.59  3.000
 HOT  H19  CBG  CBH  108.62  3.000
 HOT  H20  CBG  CBF  109.56  3.000
 HOT  H19  CBG  CBF  110.49  3.000
 HOT  CBH  CBG  CBF  110.95  3.000
 HOT  H22  CBH  H21  107.50  3.000
 HOT  H22  CBH  NBC  109.58  3.000
 HOT  H21  CBH  NBC  108.43  3.000
 HOT  H22  CBH  CBG  110.87  3.000
 HOT  H21  CBH  CBG  109.92  3.000
 HOT  NBC  CBH  CBG  110.46  3.000
 HOT  FBM  CBJ  FBL  107.08  3.000
 HOT  FBL  CBJ  FBK  106.62  3.000
 HOT  FBM  CBJ  FBK  106.73  3.000
 HOT  FBL  CBJ  CAL  111.97  3.000
 HOT  FBK  CBJ  CAL  111.46  3.000
 HOT  FBM  CBJ  CAL  112.62  3.000
 HOT  H23  NAH  CAJ  114.76  3.000
 HOT  H23  NAH  CAG  116.79  3.000
 HOT  CAJ  NAH  CAG  127.79  3.000
 HOT  H24  NAQ  CAR  114.42  3.000
 HOT  H24  NAQ  CAC  117.62  3.000
 HOT  CAR  NAQ  CAC  127.80  3.000
 HOT  CAT  NAS  CAR  113.18  3.000
 HOT  CAV  NAU  CAT  114.35  3.000
 HOT  CAV  NAW  CAR  115.71  3.000
 HOT  CBB  NAX  CAY  106.99  3.000
 HOT  CBB  NAX  CAT  126.57  3.000
 HOT  CAY  NAX  CAT  126.44  3.000
 HOT  CBA  NAZ  CAY  105.78  3.000
 HOT  CBH  NBC  CBD  114.23  3.000
 HOT  CBD  NBC  CAV  122.97  3.000
 HOT  CBH  NBC  CAV  122.78  3.000
 HOT  H25  OBI  CBF  108.24  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
 HOT  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HOT  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HOT  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HOT  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HOT  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HOT  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HOT  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HOT  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HOT  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HOT  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 HOT  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HOT  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HOT  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HOT  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HOT  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HOT  CONST_16  NAZ  CAY  NAX  CAT   180.00   0.0  0
 HOT  CONST_17  CBA  CBB  NAX  CAT   180.00   0.0  0
 HOT  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HOT  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HOT  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HOT  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HOT  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HOT  CONST_23  CBB  CBA  NAZ  CAY     0.00   0.0  0
 HOT  CONST_24  CBA  CBB  NAX  CAY     0.00   0.0  0
 HOT  CONST_25  NAS  CAT  NAX  CAY   180.00   0.0  0
 HOT  CONST_26  NAU  CAT  NAX  CAY     0.00   0.0  0
 HOT  CONST_27  NAX  CAY  NAZ  CBA     0.00   0.0  0
 HOT  CONST_28  NAZ  CAY  NAX  CBB     0.00   0.0  0
 HOT  CONST_29  NAS  CAT  NAX  CBB     0.00   0.0  0
 HOT  CONST_30  NAU  CAT  NAX  CBB   180.00   0.0  0
 HOT  CONST_31  NAZ  CBA  CBB  NAX     0.00   0.0  0
 HOT  CONST_32  NBC  CAV  NAW  CAR   180.00   0.0  0
 HOT  CONST_33  NBC  CAV  NAU  CAT   180.00   0.0  0
 HOT  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HOT  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HOT  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HOT  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HOT  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HOT  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HOT  CONST_40  CBJ  CAL  CAK  CAJ   180.00   0.0  0
 HOT  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HOT  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HOT  CONST_43  CBJ  CAL  CAM  CAN   180.00   0.0  0
 HOT  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HOT  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HOT  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HOT  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HOT  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HOT  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HOT  CONST_50  H7   CAO  CAJ  CAK   180.00   0.0  0
 HOT  CONST_51  H5   CAM  CAL  CAK   180.00   0.0  0
 HOT  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HOT  CONST_53  H11  CAY  NAX  CAT     0.00   0.0  0
 HOT  CONST_54  H13  CBB  NAX  CAT     0.00   0.0  0
 HOT  CONST_55  H12  CBA  NAZ  CAY   180.00   0.0  0
 HOT  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HOT  CONST_59  H23  NAH  CAJ  CAK     0.00   0.0  0
 HOT  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HOT  Var_01    CBG  CBH  NBC  CAV  -121.81  30.0  1
 HOT  Var_02    CBE  CBD  NBC  CAV   121.40  30.0  1
 HOT  Var_03    NAU  CAV  NBC  CBD     0.62  30.0  1
 HOT  Var_04    NBC  CBH  CBG  CBF   -54.89  30.0  1
 HOT  Var_05    NBC  CBD  CBE  CBF    55.41  30.0  1
 HOT  Var_06    CAR  NAQ  CAC  CAB  -139.31  30.0  2
 HOT  Var_07    NAS  CAR  NAQ  CAC     1.14  30.0  2
 HOT  Var_08    OAI  CAG  CAE  CAD    23.87  30.0  2
 HOT  Var_09    FBM  CBJ  CAL  CAK   -25.68  30.0  3
 HOT  Var_10    H8   CAP  CAB  CAA   113.64  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
 HOT  chir_01  CBF  CBG  CBE  OBI  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
 HOT  plan-1  CAT  0.020
 HOT  plan-1  CAY  0.020
 HOT  plan-1  CBA  0.020
 HOT  plan-1  CBB  0.020
 HOT  plan-1  NAX  0.020
 HOT  plan-1  NAZ  0.020
 HOT  plan-1  H11  0.020
 HOT  plan-1  H12  0.020
 HOT  plan-1  H13  0.020
 HOT  plan-2  CAA  0.020
 HOT  plan-2  CAB  0.020
 HOT  plan-2  CAC  0.020
 HOT  plan-2  CAD  0.020
 HOT  plan-2  CAE  0.020
 HOT  plan-2  CAF  0.020
 HOT  plan-2  CAG  0.020
 HOT  plan-2  CAP  0.020
 HOT  plan-2  NAQ  0.020
 HOT  plan-2  H1   0.020
 HOT  plan-2  H2   0.020
 HOT  plan-2  H3   0.020
 HOT  plan-3  CAJ  0.020
 HOT  plan-3  CAK  0.020
 HOT  plan-3  CAL  0.020
 HOT  plan-3  CAM  0.020
 HOT  plan-3  CAN  0.020
 HOT  plan-3  CAO  0.020
 HOT  plan-3  CBJ  0.020
 HOT  plan-3  NAH  0.020
 HOT  plan-3  H4   0.020
 HOT  plan-3  H5   0.020
 HOT  plan-3  H6   0.020
 HOT  plan-3  H7   0.020
 HOT  plan-4  CAR  0.020
 HOT  plan-4  CAT  0.020
 HOT  plan-4  CAV  0.020
 HOT  plan-4  NAQ  0.020
 HOT  plan-4  NAS  0.020
 HOT  plan-4  NAU  0.020
 HOT  plan-4  NAW  0.020
 HOT  plan-4  NAX  0.020
 HOT  plan-4  NBC  0.020
 HOT  plan-5  CAE  0.020
 HOT  plan-5  CAG  0.020
 HOT  plan-5  CAJ  0.020
 HOT  plan-5  NAH  0.020
 HOT  plan-5  OAI  0.020
 HOT  plan-5  H23  0.020

