# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:41:39 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[(4-imidazol-1-yl-6-morpholin-4-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)N4CCOCC4)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
 HO8  HO8  3-[(4-imidazol-1-yl-6-morpholin-4-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_HO8
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
 HO8  CAA  C  CR16  0  -0.292  -0.4529   3.9449  -0.4730
 HO8  CAB  C  CR6   0   0.066   0.8828   3.5869  -0.3337
 HO8  CAC  C  CR6   0   0.322   1.1780   2.3560   0.2711
 HO8  CAD  C  CR16  0  -0.285   0.1547   1.5333   0.7235
 HO8  CAE  C  CR6   0  -0.061  -1.1762   1.8912   0.5385
 HO8  CAF  C  CR16  0  -0.297  -1.4782   3.1120  -0.0575
 HO8  CAG  C  C     0   0.541  -2.2169   0.9552   1.0588
 HO8  CAJ  C  CR6   0   0.420  -4.6099   0.3620   0.7307
 HO8  CAK  C  CR16  0  -0.403  -5.6915   0.6218  -0.1143
 HO8  CAL  C  CR6   0  -0.177  -6.9132   0.0065   0.0974
 HO8  CAM  C  CR16  0  -0.292  -7.0835  -0.8844   1.1514
 HO8  CAN  C  CR16  0  -0.232  -6.0092  -1.1369   1.9863
 HO8  CAO  C  CR16  0  -0.307  -4.7774  -0.5288   1.7915
 HO8  CAP  C  CH3   0  -0.750   1.9724   4.4981  -0.8105
 HO8  CAR  C  CR6   0   0.620   3.1088   0.8055   0.2983
 HO8  CAT  C  CR6   0   0.671   3.0346  -1.3565  -0.1744
 HO8  CAV  C  CR6   0   0.683   4.9915  -0.4279   0.3578
 HO8  CAY  C  CR15  0   0.117   2.7788  -3.7424  -0.7336
 HO8  CBA  C  CR15  0  -0.209   0.6736  -3.8294  -1.0620
 HO8  CBB  C  CR15  0  -0.089   0.9332  -2.5356  -0.7463
 HO8  CBD  C  CH2   0  -0.330   7.1467   0.5936   0.9274
 HO8  CBE  C  CH2   0  -0.183   8.3007   0.7098  -0.0541
 HO8  CBG  C  CH2   0  -0.183   8.2066  -1.5637  -0.5511
 HO8  CBH  C  CH2   0  -0.331   7.0459  -1.7753   0.4068
 HO8  CBI  C  CT    0   1.054  -8.0494   0.2575  -0.8447
 HO8  FBJ  F  F     0  -0.304  -7.9289   1.4170  -1.4994
 HO8  FBK  F  F     0  -0.314  -8.1353  -0.7049  -1.7763
 HO8  FBL  F  F     0  -0.308  -9.2284   0.2838  -0.2128
 HO8  NAH  N  NH1   0  -0.771  -3.4259   1.0427   0.4440
 HO8  NAQ  N  NH1   0  -0.762   2.5260   2.0148   0.4466
 HO8  NAS  N  N     0  -0.511   2.3544  -0.2348  -0.0635
 HO8  NAU  N  N     0  -0.524   4.3176  -1.5412   0.0136
 HO8  NAW  N  N     0  -0.532   4.4159   0.7651   0.5182
 HO8  NAX  N  NR5   0  -0.532   2.2935  -2.4815  -0.5340
 HO8  NAZ  N  N     0  -0.442   1.8318  -4.5710  -1.0516
 HO8  NBC  N  NT    0  -0.501   6.3097  -0.5328   0.5559
 HO8  OAI  O  O     0  -0.454  -1.9703   0.1738   1.9600
 HO8  OBF  O  O2    0  -0.482   9.0300  -0.4941  -0.1441
 HO8  H1   H  HCR6  0   0.263  -0.6973   4.8986  -0.9233
 HO8  H2   H  HCR6  0   0.270   0.3923   0.6056   1.2213
 HO8  H3   H  HCR6  0   0.261  -2.4996   3.4491  -0.1784
 HO8  H4   H  HCR6  0   0.287  -5.5619   1.3193  -0.9328
 HO8  H5   H  HCR6  0   0.275  -8.0314  -1.3742   1.3283
 HO8  H6   H  HCR6  0   0.272  -6.1264  -1.8239   2.8134
 HO8  H7   H  HCR6  0   0.291  -3.9666  -0.7538   2.4635
 HO8  H8   H  HCH3  0   0.256   2.5707   4.8825   0.0195
 HO8  H9   H  HCH3  0   0.258   2.6563   3.9882  -1.4912
 HO8  H10  H  HCH3  0   0.264   1.5586   5.3577  -1.3338
 HO8  H12  H  HCR5  0   0.263  -0.2820  -4.2713  -1.2968
 HO8  H13  H  HCR5  0   0.297   0.3015  -1.6705  -0.6526
 HO8  H14  H  HCH2  0   0.250   7.5287   0.4363   1.9415
 HO8  H15  H  HCH2  0   0.280   6.5609   1.5084   0.9270
 HO8  H16  H  HCH2  0   0.210   7.9101   0.9982  -1.0399
 HO8  H17  H  HCH2  0   0.246   8.9903   1.4870   0.2773
 HO8  H18  H  HCH2  0   0.246   8.8253  -2.4616  -0.5800
 HO8  H19  H  HCH2  0   0.210   7.8147  -1.3887  -1.5629
 HO8  H20  H  HCH2  0   0.283   6.3924  -2.5568   0.0305
 HO8  H21  H  HCH2  0   0.250   7.4199  -2.0865   1.3876
 HO8  H22  H  HNH1  0   0.426  -3.4778   1.6439  -0.3639
 HO8  H23  H  HNH1  0   0.412   3.1747   2.7647   0.6357
 HO8  H11  H  HCR5  0   0.297   3.8262  -3.9747  -0.6303

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
 HO8  NAZ  CBA  aromatic  1.375  0.020  1.375
 HO8  NAZ  CAY  aromatic  1.298  0.020  1.298
 HO8  CBA  CBB  aromatic  1.357  0.020  1.357
 HO8  CAY  NAX  aromatic  1.366  0.020  1.366
 HO8  CBB  NAX  aromatic  1.378  0.020  1.378
 HO8  NAX  CAT  single    1.394  0.020  1.394
 HO8  CAT  NAS  aromatic  1.317  0.020  1.317
 HO8  CAT  NAU  aromatic  1.310  0.020  1.310
 HO8  NAS  CAR  aromatic  1.335  0.020  1.335
 HO8  NAU  CAV  aromatic  1.346  0.020  1.346
 HO8  NAQ  CAR  single    1.351  0.020  1.351
 HO8  NAQ  CAC  single    1.402  0.020  1.402
 HO8  CAR  NAW  aromatic  1.326  0.020  1.326
 HO8  CAP  CAB  single    1.498  0.020  1.498
 HO8  CAV  NAW  aromatic  1.334  0.020  1.334
 HO8  CAV  NBC  single    1.337  0.020  1.337
 HO8  CAC  CAB  aromatic  1.403  0.020  1.403
 HO8  CAC  CAD  aromatic  1.389  0.020  1.389
 HO8  CAB  CAA  aromatic  1.390  0.020  1.390
 HO8  CAD  CAE  aromatic  1.391  0.020  1.391
 HO8  NBC  CBD  single    1.452  0.020  1.452
 HO8  NBC  CBH  single    1.452  0.020  1.452
 HO8  CBD  CBE  single    1.519  0.020  1.519
 HO8  CAA  CAF  aromatic  1.385  0.020  1.385
 HO8  CAE  CAF  aromatic  1.392  0.020  1.392
 HO8  CAE  CAG  single    1.493  0.020  1.493
 HO8  CBE  OBF  single    1.410  0.020  1.410
 HO8  OAI  CAG  double    1.218  0.020  1.218
 HO8  FBJ  CBI  single    1.337  0.020  1.337
 HO8  CBH  CBG  single    1.520  0.020  1.520
 HO8  CAG  NAH  single    1.359  0.020  1.359
 HO8  CBG  OBF  single    1.410  0.020  1.410
 HO8  NAH  CAJ  single    1.395  0.020  1.395
 HO8  CAK  CAJ  aromatic  1.397  0.020  1.397
 HO8  CAK  CAL  aromatic  1.384  0.020  1.384
 HO8  CBI  FBK  single    1.342  0.020  1.342
 HO8  CBI  CAL  single    1.497  0.020  1.497
 HO8  CBI  FBL  single    1.338  0.020  1.338
 HO8  CAJ  CAO  aromatic  1.395  0.020  1.395
 HO8  CAL  CAM  aromatic  1.391  0.020  1.391
 HO8  CAO  CAN  aromatic  1.388  0.020  1.388
 HO8  CAM  CAN  aromatic  1.384  0.020  1.384
 HO8  CAA  H1   single    0.930  0.020  1.080
 HO8  CAD  H2   single    0.930  0.020  1.080
 HO8  CAF  H3   single    0.930  0.020  1.080
 HO8  CAK  H4   single    0.930  0.020  1.080
 HO8  CAM  H5   single    0.930  0.020  1.080
 HO8  CAN  H6   single    0.930  0.020  1.080
 HO8  CAO  H7   single    0.930  0.020  1.080
 HO8  CAP  H8   single    0.970  0.020  1.090
 HO8  CAP  H9   single    0.970  0.020  1.090
 HO8  CAP  H10  single    0.970  0.020  1.090
 HO8  CAY  H11  single    0.930  0.020  1.080
 HO8  CBA  H12  single    0.930  0.020  1.080
 HO8  CBB  H13  single    0.930  0.020  1.080
 HO8  CBD  H14  single    0.970  0.020  1.090
 HO8  CBD  H15  single    0.970  0.020  1.090
 HO8  CBE  H16  single    0.970  0.020  1.090
 HO8  CBE  H17  single    0.970  0.020  1.090
 HO8  CBG  H18  single    0.970  0.020  1.090
 HO8  CBG  H19  single    0.970  0.020  1.090
 HO8  CBH  H20  single    0.970  0.020  1.090
 HO8  CBH  H21  single    0.970  0.020  1.090
 HO8  NAH  H22  single    0.860  0.020  1.020
 HO8  NAQ  H23  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
 HO8  H1   CAA  CAF  119.18  3.000
 HO8  H1   CAA  CAB  119.05  3.000
 HO8  CAF  CAA  CAB  121.77  3.000
 HO8  CAP  CAB  CAC  121.18  3.000
 HO8  CAC  CAB  CAA  118.13  3.000
 HO8  CAP  CAB  CAA  120.68  3.000
 HO8  NAQ  CAC  CAD  121.58  3.000
 HO8  CAD  CAC  CAB  120.34  3.000
 HO8  NAQ  CAC  CAB  118.03  3.000
 HO8  H2   CAD  CAE  119.56  3.000
 HO8  H2   CAD  CAC  119.82  3.000
 HO8  CAE  CAD  CAC  120.63  3.000
 HO8  CAG  CAE  CAF  123.22  3.000
 HO8  CAG  CAE  CAD  117.35  3.000
 HO8  CAF  CAE  CAD  119.37  3.000
 HO8  H3   CAF  CAE  121.72  3.000
 HO8  H3   CAF  CAA  118.54  3.000
 HO8  CAE  CAF  CAA  119.70  3.000
 HO8  OAI  CAG  NAH  123.78  3.000
 HO8  NAH  CAG  CAE  114.96  3.000
 HO8  OAI  CAG  CAE  121.26  3.000
 HO8  NAH  CAJ  CAO  124.71  3.000
 HO8  CAO  CAJ  CAK  119.06  3.000
 HO8  NAH  CAJ  CAK  116.23  3.000
 HO8  H4   CAK  CAL  120.50  3.000
 HO8  H4   CAK  CAJ  118.96  3.000
 HO8  CAL  CAK  CAJ  120.54  3.000
 HO8  CBI  CAL  CAM  119.43  3.000
 HO8  CAM  CAL  CAK  120.59  3.000
 HO8  CBI  CAL  CAK  119.93  3.000
 HO8  H5   CAM  CAN  119.94  3.000
 HO8  H5   CAM  CAL  121.43  3.000
 HO8  CAN  CAM  CAL  118.63  3.000
 HO8  H6   CAN  CAO  118.81  3.000
 HO8  H6   CAN  CAM  119.55  3.000
 HO8  CAO  CAN  CAM  121.64  3.000
 HO8  H7   CAO  CAN  119.29  3.000
 HO8  H7   CAO  CAJ  121.17  3.000
 HO8  CAN  CAO  CAJ  119.55  3.000
 HO8  H10  CAP  H9   107.90  3.000
 HO8  H10  CAP  H8   107.19  3.000
 HO8  H9   CAP  H8   107.15  3.000
 HO8  H10  CAP  CAB  110.91  3.000
 HO8  H9   CAP  CAB  111.72  3.000
 HO8  H8   CAP  CAB  111.74  3.000
 HO8  NAW  CAR  NAS  125.32  3.000
 HO8  NAW  CAR  NAQ  115.75  3.000
 HO8  NAS  CAR  NAQ  118.92  3.000
 HO8  NAX  CAT  NAU  116.35  3.000
 HO8  NAU  CAT  NAS  127.89  3.000
 HO8  NAX  CAT  NAS  115.75  3.000
 HO8  NBC  CAV  NAW  118.53  3.000
 HO8  NBC  CAV  NAU  117.81  3.000
 HO8  NAW  CAV  NAU  123.66  3.000
 HO8  H11  CAY  NAZ  126.51  3.000
 HO8  H11  CAY  NAX  122.03  3.000
 HO8  NAZ  CAY  NAX  111.46  3.000
 HO8  H12  CBA  NAZ  121.79  3.000
 HO8  H12  CBA  CBB  127.64  3.000
 HO8  NAZ  CBA  CBB  110.57  3.000
 HO8  H13  CBB  NAX  122.34  3.000
 HO8  H13  CBB  CBA  132.46  3.000
 HO8  NAX  CBB  CBA  105.20  3.000
 HO8  H15  CBD  H14  108.03  3.000
 HO8  H15  CBD  NBC  110.02  3.000
 HO8  H14  CBD  NBC  109.07  3.000
 HO8  H15  CBD  CBE  110.18  3.000
 HO8  H14  CBD  CBE  110.14  3.000
 HO8  NBC  CBD  CBE  109.38  3.000
 HO8  H17  CBE  H16  108.08  3.000
 HO8  H17  CBE  OBF  107.50  3.000
 HO8  H16  CBE  OBF  110.52  3.000
 HO8  H17  CBE  CBD  109.78  3.000
 HO8  H16  CBE  CBD  109.25  3.000
 HO8  OBF  CBE  CBD  111.64  3.000
 HO8  H19  CBG  H18  108.00  3.000
 HO8  H19  CBG  OBF  110.68  3.000
 HO8  H18  CBG  OBF  107.51  3.000
 HO8  H19  CBG  CBH  109.27  3.000
 HO8  H18  CBG  CBH  109.59  3.000
 HO8  OBF  CBG  CBH  111.70  3.000
 HO8  H21  CBH  H20  108.15  3.000
 HO8  H21  CBH  NBC  108.94  3.000
 HO8  H20  CBH  NBC  110.26  3.000
 HO8  H21  CBH  CBG  110.08  3.000
 HO8  H20  CBH  CBG  109.96  3.000
 HO8  NBC  CBH  CBG  109.44  3.000
 HO8  FBL  CBI  FBK  106.59  3.000
 HO8  FBL  CBI  FBJ  107.08  3.000
 HO8  FBK  CBI  FBJ  106.72  3.000
 HO8  FBL  CBI  CAL  112.01  3.000
 HO8  FBK  CBI  CAL  111.41  3.000
 HO8  FBJ  CBI  CAL  112.65  3.000
 HO8  H22  NAH  CAJ  114.31  3.000
 HO8  H22  NAH  CAG  116.52  3.000
 HO8  CAJ  NAH  CAG  129.08  3.000
 HO8  H23  NAQ  CAR  114.11  3.000
 HO8  H23  NAQ  CAC  117.43  3.000
 HO8  CAR  NAQ  CAC  128.26  3.000
 HO8  CAT  NAS  CAR  113.25  3.000
 HO8  CAV  NAU  CAT  114.23  3.000
 HO8  CAV  NAW  CAR  115.63  3.000
 HO8  CBB  NAX  CAY  106.99  3.000
 HO8  CBB  NAX  CAT  126.60  3.000
 HO8  CAY  NAX  CAT  126.42  3.000
 HO8  CBA  NAZ  CAY  105.79  3.000
 HO8  CBH  NBC  CBD  113.45  3.000
 HO8  CBH  NBC  CAV  123.49  3.000
 HO8  CBD  NBC  CAV  123.06  3.000
 HO8  CBG  OBF  CBE  111.34  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
 HO8  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HO8  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HO8  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HO8  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HO8  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HO8  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HO8  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HO8  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HO8  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HO8  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 HO8  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HO8  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HO8  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HO8  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HO8  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HO8  CONST_16  NAZ  CAY  NAX  CAT   180.00   0.0  0
 HO8  CONST_17  CBA  CBB  NAX  CAT   180.00   0.0  0
 HO8  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HO8  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HO8  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HO8  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HO8  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HO8  CONST_23  CBB  CBA  NAZ  CAY     0.00   0.0  0
 HO8  CONST_24  CBA  CBB  NAX  CAY     0.00   0.0  0
 HO8  CONST_25  NAS  CAT  NAX  CAY   180.00   0.0  0
 HO8  CONST_26  NAU  CAT  NAX  CAY     0.00   0.0  0
 HO8  CONST_27  NAX  CAY  NAZ  CBA     0.00   0.0  0
 HO8  CONST_28  NAZ  CAY  NAX  CBB     0.00   0.0  0
 HO8  CONST_29  NAS  CAT  NAX  CBB     0.00   0.0  0
 HO8  CONST_30  NAU  CAT  NAX  CBB   180.00   0.0  0
 HO8  CONST_31  NAZ  CBA  CBB  NAX     0.00   0.0  0
 HO8  CONST_32  NBC  CAV  NAW  CAR   180.00   0.0  0
 HO8  CONST_33  NBC  CAV  NAU  CAT   180.00   0.0  0
 HO8  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HO8  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HO8  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HO8  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HO8  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HO8  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HO8  CONST_40  CBI  CAL  CAK  CAJ   180.00   0.0  0
 HO8  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HO8  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HO8  CONST_43  CBI  CAL  CAM  CAN   180.00   0.0  0
 HO8  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HO8  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HO8  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HO8  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HO8  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HO8  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HO8  CONST_50  H7   CAO  CAJ  CAK   180.00   0.0  0
 HO8  CONST_51  H5   CAM  CAL  CAK   180.00   0.0  0
 HO8  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HO8  CONST_53  H11  CAY  NAX  CAT     0.00   0.0  0
 HO8  CONST_54  H13  CBB  NAX  CAT     0.00   0.0  0
 HO8  CONST_55  H12  CBA  NAZ  CAY   180.00   0.0  0
 HO8  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HO8  CONST_57  CAK  CAJ  NAH  CAG   180.00   0.0  0
 HO8  CONST_58  CAO  CAJ  NAH  CAG     0.00   0.0  0
 HO8  CONST_59  H22  NAH  CAJ  CAK     0.00   0.0  0
 HO8  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HO8  Var_01    CBE  CBD  NBC  CAV  -126.12  30.0  1
 HO8  Var_02    CBG  CBH  NBC  CAV   126.25  30.0  1
 HO8  Var_03    NAU  CAV  NBC  CBD   179.89  30.0  2
 HO8  Var_04    CBH  CBG  OBF  CBE   -58.60  30.0  1
 HO8  Var_05    OBF  CBE  CBD  NBC   -55.01  30.0  1
 HO8  Var_06    OBF  CBG  CBH  NBC    54.74  30.0  1
 HO8  Var_07    CAR  NAQ  CAC  CAB  -140.93  30.0  3
 HO8  Var_08    NAS  CAR  NAQ  CAC     0.17  30.0  2
 HO8  Var_09    H16  CBE  OBF  CBG   -63.07  30.0  1
 HO8  Var_10    OAI  CAG  CAE  CAD    23.64  30.0  2
 HO8  Var_11    FBJ  CBI  CAL  CAK   -23.73  30.0  3
 HO8  Var_12    H8   CAP  CAB  CAA   113.82  30.0  2

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
 HO8  plan-1  CAT  0.020
 HO8  plan-1  CAY  0.020
 HO8  plan-1  CBA  0.020
 HO8  plan-1  CBB  0.020
 HO8  plan-1  NAX  0.020
 HO8  plan-1  NAZ  0.020
 HO8  plan-1  H12  0.020
 HO8  plan-1  H13  0.020
 HO8  plan-1  H11  0.020
 HO8  plan-2  CAA  0.020
 HO8  plan-2  CAB  0.020
 HO8  plan-2  CAC  0.020
 HO8  plan-2  CAD  0.020
 HO8  plan-2  CAE  0.020
 HO8  plan-2  CAF  0.020
 HO8  plan-2  CAG  0.020
 HO8  plan-2  CAP  0.020
 HO8  plan-2  NAQ  0.020
 HO8  plan-2  H1   0.020
 HO8  plan-2  H2   0.020
 HO8  plan-2  H3   0.020
 HO8  plan-3  CAJ  0.020
 HO8  plan-3  CAK  0.020
 HO8  plan-3  CAL  0.020
 HO8  plan-3  CAM  0.020
 HO8  plan-3  CAN  0.020
 HO8  plan-3  CAO  0.020
 HO8  plan-3  CBI  0.020
 HO8  plan-3  NAH  0.020
 HO8  plan-3  H4   0.020
 HO8  plan-3  H5   0.020
 HO8  plan-3  H6   0.020
 HO8  plan-3  H7   0.020
 HO8  plan-4  CAR  0.020
 HO8  plan-4  CAT  0.020
 HO8  plan-4  CAV  0.020
 HO8  plan-4  NAQ  0.020
 HO8  plan-4  NAS  0.020
 HO8  plan-4  NAU  0.020
 HO8  plan-4  NAW  0.020
 HO8  plan-4  NAX  0.020
 HO8  plan-4  NBC  0.020
 HO8  plan-5  CAE  0.020
 HO8  plan-5  CAG  0.020
 HO8  plan-5  CAJ  0.020
 HO8  plan-5  NAH  0.020
 HO8  plan-5  OAI  0.020
 HO8  plan-5  H22  0.020

