# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:03:05 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-[(4,6-dipyridin-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)c3ccncc3)c4ccncc4)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
 G0N  G0N  3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  59  39  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0N
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
 G0N  FBK  F  F     0  -0.301  -8.9078  -0.6736  -0.4697
 G0N  CBJ  C  CT    0   1.053  -7.8525   0.0906  -0.7610
 G0N  FBL  F  F     0  -0.313  -7.4714  -0.2256  -2.0067
 G0N  FBM  F  F     0  -0.314  -8.2885   1.3584  -0.8073
 G0N  CBF  C  CR6   0  -0.173  -6.7328  -0.0717   0.2199
 G0N  CBE  C  CR16  0  -0.387  -5.5443   0.5986  -0.0300
 G0N  CBG  C  CR16  0  -0.304  -6.8753  -0.8582   1.3537
 G0N  CBH  C  CR16  0  -0.230  -5.8057  -0.9566   2.2308
 G0N  CBI  C  CR16  0  -0.303  -4.6111  -0.2947   1.9984
 G0N  CBD  C  CR6   0   0.416  -4.4714   0.4942   0.8537
 G0N  NBB  N  NH1   0  -0.772  -3.3236   1.2195   0.5303
 G0N  CBA  C  C     0   0.544  -2.0811   1.1323   1.0744
 G0N  OBC  O  O     0  -0.454  -1.7802   0.3409   1.9498
 G0N  CAL  C  CR6   0  -0.062  -1.0754   2.0766   0.5023
 G0N  CAK  C  CR16  0  -0.285   0.2656   1.7336   0.6342
 G0N  CAM  C  CR16  0  -0.296  -1.4137   3.2810  -0.1073
 G0N  CAN  C  CR16  0  -0.292  -0.4158   4.1098  -0.5919
 G0N  CAO  C  CR6   0   0.069   0.9279   3.7633  -0.5103
 G0N  CAZ  C  CH3   0  -0.751   1.9854   4.6661  -1.0680
 G0N  CAJ  C  CR6   0   0.321   1.2583   2.5508   0.1113
 G0N  NAI  N  NH1   0  -0.765   2.6168   2.2138   0.2197
 G0N  CAF  C  CR6   0   0.625   3.1838   1.0045   0.0574
 G0N  NAA  N  N     0  -0.467   2.4230  -0.0541  -0.2083
 G0N  NAE  N  N     0  -0.471   4.5166   0.9635   0.1676
 G0N  CAD  C  CR6   0   0.432   5.0608  -0.2218  -0.0155
 G0N  CAH  C  CR6   0   0.083   6.5338  -0.3241   0.0793
 G0N  CAU  C  CR16  0  -0.352   7.1843  -1.5234  -0.1894
 G0N  CAV  C  CR16  0  -0.055   8.5665  -1.5657  -0.0918
 G0N  NAW  N  N     0  -0.396   9.3102  -0.5206   0.2505
 G0N  CAX  C  CR16  0  -0.056   8.6839   0.6216   0.5088
 G0N  CAY  C  CR16  0  -0.343   7.3084   0.7742   0.4365
 G0N  NAC  N  N     0  -0.463   4.3867  -1.3375  -0.2793
 G0N  CAB  C  CR6   0   0.446   3.0712  -1.1937  -0.3586
 G0N  CAG  C  CR6   0   0.082   2.2619  -2.4021  -0.6291
 G0N  CAP  C  CR16  0  -0.352   2.8661  -3.6282  -0.8832
 G0N  CAQ  C  CR16  0  -0.054   2.0585  -4.7291  -1.1229
 G0N  NAR  N  N     0  -0.397   0.7317  -4.6808  -1.1197
 G0N  CAS  C  CR16  0  -0.054   0.1593  -3.5079  -0.8740
 G0N  CAT  C  CR16  0  -0.341   0.8721  -2.3457  -0.6263
 G0N  H1   H  HCR6  0   0.289  -5.4389   1.2118  -0.9181
 G0N  H2   H  HCR6  0   0.272  -7.7927  -1.3887   1.5646
 G0N  H3   H  HCR6  0   0.272  -5.9023  -1.5634   3.1211
 G0N  H4   H  HCR6  0   0.289  -3.8069  -0.3969   2.7074
 G0N  H5   H  HNH1  0   0.427  -3.4207   1.8152  -0.2773
 G0N  H6   H  HCR6  0   0.272   0.5317   0.8200   1.1430
 G0N  H7   H  HCR6  0   0.264  -2.4423   3.6077  -0.1902
 G0N  H8   H  HCR6  0   0.264  -0.6888   5.0495  -1.0549
 G0N  H9   H  HCH3  0   0.257   2.6264   5.0745  -0.2826
 G0N  H10  H  HCH3  0   0.259   2.6328   4.1421  -1.7734
 G0N  H11  H  HCH3  0   0.266   1.5376   5.5104  -1.5880
 G0N  H12  H  HNH1  0   0.418   3.2754   2.9681   0.3498
 G0N  H13  H  HCR6  0   0.279   6.6320  -2.4078  -0.4726
 G0N  H14  H  HCR6  0   0.271   9.0932  -2.4896  -0.3019
 G0N  H15  H  HCR6  0   0.271   9.3059   1.4644   0.7881
 G0N  H16  H  HCR6  0   0.274   6.8560   1.7302   0.6587
 G0N  H17  H  HCR6  0   0.279   3.9419  -3.7294  -0.8958
 G0N  H18  H  HCR6  0   0.271   2.5086  -5.6942  -1.3252
 G0N  H19  H  HCR6  0   0.271  -0.9245  -3.4868  -0.8723
 G0N  H20  H  HCR6  0   0.270   0.3513  -1.4186  -0.4323

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
 G0N  CAQ  NAR  aromatic  1.328  0.020  1.328
 G0N  CAQ  CAP  aromatic  1.386  0.020  1.386
 G0N  NAR  CAS  aromatic  1.328  0.020  1.328
 G0N  CAP  CAG  aromatic  1.390  0.020  1.390
 G0N  CAS  CAT  aromatic  1.386  0.020  1.386
 G0N  CAG  CAT  aromatic  1.391  0.020  1.391
 G0N  CAG  CAB  single    1.479  0.020  1.479
 G0N  NAA  CAB  aromatic  1.320  0.020  1.320
 G0N  NAA  CAF  aromatic  1.330  0.020  1.330
 G0N  CAB  NAC  aromatic  1.326  0.020  1.326
 G0N  NAI  CAF  single    1.345  0.020  1.345
 G0N  NAI  CAJ  single    1.404  0.020  1.404
 G0N  CAF  NAE  aromatic  1.338  0.020  1.338
 G0N  NAC  CAD  aromatic  1.330  0.020  1.330
 G0N  CAZ  CAO  single    1.498  0.020  1.498
 G0N  CAJ  CAO  aromatic  1.402  0.020  1.402
 G0N  CAJ  CAK  aromatic  1.388  0.020  1.388
 G0N  CAO  CAN  aromatic  1.390  0.020  1.390
 G0N  NAE  CAD  aromatic  1.317  0.020  1.317
 G0N  CAD  CAH  single    1.480  0.020  1.480
 G0N  CAK  CAL  aromatic  1.390  0.020  1.390
 G0N  CAN  CAM  aromatic  1.385  0.020  1.385
 G0N  CAL  CAM  aromatic  1.392  0.020  1.392
 G0N  CAL  CBA  single    1.493  0.020  1.493
 G0N  CAH  CAY  aromatic  1.391  0.020  1.391
 G0N  CAH  CAU  aromatic  1.391  0.020  1.391
 G0N  CAY  CAX  aromatic  1.386  0.020  1.386
 G0N  OBC  CBA  double    1.218  0.020  1.218
 G0N  FBK  CBJ  single    1.335  0.020  1.335
 G0N  CBA  NBB  single    1.359  0.020  1.359
 G0N  CAU  CAV  aromatic  1.386  0.020  1.386
 G0N  CAX  NAW  aromatic  1.328  0.020  1.328
 G0N  NBB  CBD  single    1.396  0.020  1.396
 G0N  CBE  CBD  aromatic  1.394  0.020  1.394
 G0N  CBE  CBF  aromatic  1.387  0.020  1.387
 G0N  CBJ  FBL  single    1.341  0.020  1.341
 G0N  CBJ  CBF  single    1.497  0.020  1.497
 G0N  CBJ  FBM  single    1.342  0.020  1.342
 G0N  CBD  CBI  aromatic  1.397  0.020  1.397
 G0N  CBF  CBG  aromatic  1.387  0.020  1.387
 G0N  CAV  NAW  aromatic  1.328  0.020  1.328
 G0N  CBI  CBH  aromatic  1.385  0.020  1.385
 G0N  CBG  CBH  aromatic  1.387  0.020  1.387
 G0N  CBE  H1   single    0.930  0.020  1.080
 G0N  CBG  H2   single    0.930  0.020  1.080
 G0N  CBH  H3   single    0.930  0.020  1.080
 G0N  CBI  H4   single    0.930  0.020  1.080
 G0N  NBB  H5   single    0.860  0.020  1.020
 G0N  CAK  H6   single    0.930  0.020  1.080
 G0N  CAM  H7   single    0.930  0.020  1.080
 G0N  CAN  H8   single    0.930  0.020  1.080
 G0N  CAZ  H9   single    0.970  0.020  1.090
 G0N  CAZ  H10  single    0.970  0.020  1.090
 G0N  CAZ  H11  single    0.970  0.020  1.090
 G0N  NAI  H12  single    0.860  0.020  1.020
 G0N  CAU  H13  single    0.930  0.020  1.080
 G0N  CAV  H14  single    0.930  0.020  1.080
 G0N  CAX  H15  single    0.930  0.020  1.080
 G0N  CAY  H16  single    0.930  0.020  1.080
 G0N  CAP  H17  single    0.930  0.020  1.080
 G0N  CAQ  H18  single    0.930  0.020  1.080
 G0N  CAS  H19  single    0.930  0.020  1.080
 G0N  CAT  H20  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
 G0N  CBF  CBJ  FBM  111.59  3.000
 G0N  FBM  CBJ  FBL  106.46  3.000
 G0N  CBF  CBJ  FBL  111.75  3.000
 G0N  FBM  CBJ  FBK  106.96  3.000
 G0N  CBF  CBJ  FBK  112.71  3.000
 G0N  FBL  CBJ  FBK  107.01  3.000
 G0N  CBG  CBF  CBE  120.60  3.000
 G0N  CBG  CBF  CBJ  121.34  3.000
 G0N  CBE  CBF  CBJ  118.06  3.000
 G0N  H1   CBE  CBD  119.13  3.000
 G0N  H1   CBE  CBF  120.26  3.000
 G0N  CBD  CBE  CBF  120.61  3.000
 G0N  H2   CBG  CBH  119.77  3.000
 G0N  H2   CBG  CBF  121.67  3.000
 G0N  CBH  CBG  CBF  118.56  3.000
 G0N  H3   CBH  CBI  118.89  3.000
 G0N  H3   CBH  CBG  119.44  3.000
 G0N  CBI  CBH  CBG  121.67  3.000
 G0N  H4   CBI  CBD  121.21  3.000
 G0N  H4   CBI  CBH  119.22  3.000
 G0N  CBD  CBI  CBH  119.57  3.000
 G0N  NBB  CBD  CBI  124.44  3.000
 G0N  CBI  CBD  CBE  118.99  3.000
 G0N  NBB  CBD  CBE  116.56  3.000
 G0N  H5   NBB  CBA  116.52  3.000
 G0N  H5   NBB  CBD  114.42  3.000
 G0N  CBA  NBB  CBD  128.73  3.000
 G0N  CAL  CBA  OBC  121.32  3.000
 G0N  OBC  CBA  NBB  123.73  3.000
 G0N  CAL  CBA  NBB  114.94  3.000
 G0N  CAM  CAL  CAK  119.31  3.000
 G0N  CAM  CAL  CBA  123.46  3.000
 G0N  CAK  CAL  CBA  117.21  3.000
 G0N  H6   CAK  CAJ  119.98  3.000
 G0N  H6   CAK  CAL  119.43  3.000
 G0N  CAJ  CAK  CAL  120.58  3.000
 G0N  H7   CAM  CAN  118.51  3.000
 G0N  H7   CAM  CAL  121.72  3.000
 G0N  CAN  CAM  CAL  119.75  3.000
 G0N  H8   CAN  CAO  119.03  3.000
 G0N  H8   CAN  CAM  119.18  3.000
 G0N  CAO  CAN  CAM  121.79  3.000
 G0N  CAJ  CAO  CAZ  121.32  3.000
 G0N  CAJ  CAO  CAN  118.00  3.000
 G0N  CAZ  CAO  CAN  120.68  3.000
 G0N  H11  CAZ  H10  107.92  3.000
 G0N  H11  CAZ  H9   107.15  3.000
 G0N  H10  CAZ  H9   107.21  3.000
 G0N  H11  CAZ  CAO  110.79  3.000
 G0N  H10  CAZ  CAO  111.72  3.000
 G0N  H9   CAZ  CAO  111.82  3.000
 G0N  NAI  CAJ  CAO  118.03  3.000
 G0N  CAO  CAJ  CAK  120.50  3.000
 G0N  NAI  CAJ  CAK  121.45  3.000
 G0N  H12  NAI  CAF  114.34  3.000
 G0N  H12  NAI  CAJ  117.50  3.000
 G0N  CAF  NAI  CAJ  127.89  3.000
 G0N  NAE  CAF  NAA  124.17  3.000
 G0N  NAE  CAF  NAI  115.93  3.000
 G0N  NAA  CAF  NAI  119.89  3.000
 G0N  CAB  NAA  CAF  115.41  3.000
 G0N  CAD  NAE  CAF  115.32  3.000
 G0N  NAC  CAD  CAH  117.35  3.000
 G0N  CAH  CAD  NAE  117.69  3.000
 G0N  NAC  CAD  NAE  124.96  3.000
 G0N  CAY  CAH  CAU  118.05  3.000
 G0N  CAU  CAH  CAD  120.86  3.000
 G0N  CAY  CAH  CAD  121.09  3.000
 G0N  H13  CAU  CAV  120.21  3.000
 G0N  H13  CAU  CAH  121.16  3.000
 G0N  CAV  CAU  CAH  118.63  3.000
 G0N  H14  CAV  NAW  116.66  3.000
 G0N  H14  CAV  CAU  119.79  3.000
 G0N  NAW  CAV  CAU  123.55  3.000
 G0N  CAX  NAW  CAV  117.58  3.000
 G0N  H15  CAX  CAY  119.82  3.000
 G0N  H15  CAX  NAW  116.63  3.000
 G0N  CAY  CAX  NAW  123.55  3.000
 G0N  H16  CAY  CAX  120.15  3.000
 G0N  H16  CAY  CAH  121.21  3.000
 G0N  CAX  CAY  CAH  118.64  3.000
 G0N  CAB  NAC  CAD  115.08  3.000
 G0N  CAG  CAB  NAC  117.73  3.000
 G0N  NAC  CAB  NAA  125.04  3.000
 G0N  CAG  CAB  NAA  117.23  3.000
 G0N  CAT  CAG  CAP  118.06  3.000
 G0N  CAT  CAG  CAB  120.87  3.000
 G0N  CAP  CAG  CAB  121.06  3.000
 G0N  H17  CAP  CAQ  120.23  3.000
 G0N  H17  CAP  CAG  121.16  3.000
 G0N  CAQ  CAP  CAG  118.60  3.000
 G0N  H18  CAQ  NAR  116.60  3.000
 G0N  H18  CAQ  CAP  119.83  3.000
 G0N  NAR  CAQ  CAP  123.56  3.000
 G0N  CAS  NAR  CAQ  117.61  3.000
 G0N  H19  CAS  CAT  119.85  3.000
 G0N  H19  CAS  NAR  116.65  3.000
 G0N  CAT  CAS  NAR  123.51  3.000
 G0N  H20  CAT  CAS  120.24  3.000
 G0N  H20  CAT  CAG  121.10  3.000
 G0N  CAS  CAT  CAG  118.66  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
 G0N  CONST_01  CBI  CBD  CBE  CBF     0.00   0.0  0
 G0N  CONST_02  CBI  CBH  CBG  CBF     0.00   0.0  0
 G0N  CONST_03  CBH  CBI  CBD  CBE     0.00   0.0  0
 G0N  CONST_04  CBH  CBG  CBF  CBE     0.00   0.0  0
 G0N  CONST_05  CBD  CBE  CBF  CBG     0.00   0.0  0
 G0N  CONST_06  CBD  CBI  CBH  CBG     0.00   0.0  0
 G0N  CONST_07  CAO  CAJ  CAK  CAL     0.00   0.0  0
 G0N  CONST_08  CAO  CAN  CAM  CAL     0.00   0.0  0
 G0N  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 G0N  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 G0N  CONST_11  CAJ  CAO  CAN  CAM     0.00   0.0  0
 G0N  CONST_12  CAJ  CAK  CAL  CAM     0.00   0.0  0
 G0N  CONST_13  CAG  CAB  NAA  CAF   180.00   0.0  0
 G0N  CONST_14  NAC  CAB  NAA  CAF     0.00   0.0  0
 G0N  CONST_15  NAC  CAD  NAE  CAF     0.00   0.0  0
 G0N  CONST_16  CAH  CAD  NAE  CAF   180.00   0.0  0
 G0N  CONST_17  CAP  CAG  CAB  NAA   180.00   0.0  0
 G0N  CONST_18  CAT  CAG  CAB  NAA     0.00   0.0  0
 G0N  CONST_19  CAD  NAC  CAB  NAA     0.00   0.0  0
 G0N  CONST_20  CAD  NAE  CAF  NAA     0.00   0.0  0
 G0N  CONST_21  CAB  NAA  CAF  NAE     0.00   0.0  0
 G0N  CONST_22  CAB  NAC  CAD  NAE     0.00   0.0  0
 G0N  CONST_23  CAY  CAH  CAD  NAE     0.00   0.0  0
 G0N  CONST_24  CAU  CAH  CAD  NAE   180.00   0.0  0
 G0N  CONST_25  CAG  CAB  NAC  CAD   180.00   0.0  0
 G0N  CONST_26  CAX  CAY  CAH  CAD   180.00   0.0  0
 G0N  CONST_27  CAV  CAU  CAH  CAD   180.00   0.0  0
 G0N  CONST_28  CAB  NAC  CAD  CAH   180.00   0.0  0
 G0N  CONST_29  NAW  CAX  CAY  CAH     0.00   0.0  0
 G0N  CONST_30  NAW  CAV  CAU  CAH     0.00   0.0  0
 G0N  CONST_31  NAC  CAD  CAH  CAU     0.00   0.0  0
 G0N  CONST_32  CAX  CAY  CAH  CAU     0.00   0.0  0
 G0N  CONST_33  CAX  NAW  CAV  CAU     0.00   0.0  0
 G0N  CONST_34  CAY  CAH  CAU  CAV     0.00   0.0  0
 G0N  CONST_35  CAY  CAX  NAW  CAV     0.00   0.0  0
 G0N  CONST_36  NAC  CAD  CAH  CAY   180.00   0.0  0
 G0N  CONST_37  CAP  CAG  CAB  NAC     0.00   0.0  0
 G0N  CONST_38  CAT  CAG  CAB  NAC   180.00   0.0  0
 G0N  CONST_39  CAQ  CAP  CAG  CAB   180.00   0.0  0
 G0N  CONST_40  CAS  CAT  CAG  CAB   180.00   0.0  0
 G0N  CONST_41  NAR  CAQ  CAP  CAG     0.00   0.0  0
 G0N  CONST_42  NAR  CAS  CAT  CAG     0.00   0.0  0
 G0N  CONST_43  CAS  NAR  CAQ  CAP     0.00   0.0  0
 G0N  CONST_44  CAS  CAT  CAG  CAP     0.00   0.0  0
 G0N  CONST_45  CAT  CAS  NAR  CAQ     0.00   0.0  0
 G0N  CONST_46  CAT  CAG  CAP  CAQ     0.00   0.0  0
 G0N  CONST_47  CBD  CBE  CBF  CBJ   180.00   0.0  0
 G0N  CONST_48  CBH  CBG  CBF  CBJ   180.00   0.0  0
 G0N  CONST_49  NBB  CBD  CBE  CBF   180.00   0.0  0
 G0N  CONST_50  NBB  CBD  CBI  CBH   180.00   0.0  0
 G0N  CONST_51  CAJ  CAK  CAL  CBA   180.00   0.0  0
 G0N  CONST_52  CAN  CAM  CAL  CBA   180.00   0.0  0
 G0N  CONST_53  NAI  CAJ  CAK  CAL   180.00   0.0  0
 G0N  CONST_54  CAZ  CAO  CAJ  CAK   180.00   0.0  0
 G0N  CONST_55  CAZ  CAO  CAN  CAM   180.00   0.0  0
 G0N  CONST_56  NAI  CAJ  CAO  CAN   180.00   0.0  0
 G0N  CONST_57  CAB  NAA  CAF  NAI   180.00   0.0  0
 G0N  CONST_58  CAD  NAE  CAF  NAI   180.00   0.0  0
 G0N  CONST_59  H3   CBH  CBG  CBF   180.00   0.0  0
 G0N  CONST_60  H4   CBI  CBD  CBE   180.00   0.0  0
 G0N  CONST_61  H2   CBG  CBF  CBE   180.00   0.0  0
 G0N  CONST_62  H1   CBE  CBF  CBG   180.00   0.0  0
 G0N  CONST_63  H8   CAN  CAM  CAL   180.00   0.0  0
 G0N  CONST_64  H7   CAM  CAL  CAK   180.00   0.0  0
 G0N  CONST_65  H6   CAK  CAL  CAM   180.00   0.0  0
 G0N  CONST_66  H16  CAY  CAH  CAD     0.00   0.0  0
 G0N  CONST_67  H13  CAU  CAH  CAD     0.00   0.0  0
 G0N  CONST_68  H15  CAX  CAY  CAH   180.00   0.0  0
 G0N  CONST_69  H14  CAV  CAU  CAH   180.00   0.0  0
 G0N  CONST_70  H17  CAP  CAG  CAB     0.00   0.0  0
 G0N  CONST_71  H20  CAT  CAG  CAB     0.00   0.0  0
 G0N  CONST_72  H18  CAQ  CAP  CAG   180.00   0.0  0
 G0N  CONST_73  H19  CAS  CAT  CAG   180.00   0.0  0
 G0N  CONST_74  CAL  CBA  NBB  CBD   180.00   0.0  0
 G0N  CONST_75  CBA  NBB  CBD  CBE   180.00   0.0  0
 G0N  CONST_76  CBA  NBB  CBD  CBI     0.00   0.0  0
 G0N  CONST_77  H5   NBB  CBD  CBE     0.00   0.0  0
 G0N  CONST_78  OBC  CBA  NBB  CBD     0.00   0.0  0
 G0N  Var_01    CAF  NAI  CAJ  CAK    41.69  30.0  3
 G0N  Var_02    NAA  CAF  NAI  CAJ    -1.80  30.0  2
 G0N  Var_03    CBE  CBF  CBJ  FBK   175.46  30.0  2
 G0N  Var_04    CAK  CAL  CBA  NBB  -157.06  30.0  2
 G0N  Var_05    H9   CAZ  CAO  CAN   114.13  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
 G0N  plan-1  CBJ  0.020
 G0N  plan-1  CBF  0.020
 G0N  plan-1  CBE  0.020
 G0N  plan-1  CBG  0.020
 G0N  plan-1  CBH  0.020
 G0N  plan-1  CBI  0.020
 G0N  plan-1  CBD  0.020
 G0N  plan-1  NBB  0.020
 G0N  plan-1  H1   0.020
 G0N  plan-1  H2   0.020
 G0N  plan-1  H3   0.020
 G0N  plan-1  H4   0.020
 G0N  plan-2  CBA  0.020
 G0N  plan-2  CAL  0.020
 G0N  plan-2  CAK  0.020
 G0N  plan-2  CAM  0.020
 G0N  plan-2  CAN  0.020
 G0N  plan-2  CAO  0.020
 G0N  plan-2  CAZ  0.020
 G0N  plan-2  CAJ  0.020
 G0N  plan-2  NAI  0.020
 G0N  plan-2  H6   0.020
 G0N  plan-2  H7   0.020
 G0N  plan-2  H8   0.020
 G0N  plan-3  NAI  0.020
 G0N  plan-3  CAF  0.020
 G0N  plan-3  NAA  0.020
 G0N  plan-3  NAE  0.020
 G0N  plan-3  CAD  0.020
 G0N  plan-3  CAH  0.020
 G0N  plan-3  NAC  0.020
 G0N  plan-3  CAB  0.020
 G0N  plan-3  CAG  0.020
 G0N  plan-4  CAD  0.020
 G0N  plan-4  CAH  0.020
 G0N  plan-4  CAU  0.020
 G0N  plan-4  CAV  0.020
 G0N  plan-4  NAW  0.020
 G0N  plan-4  CAX  0.020
 G0N  plan-4  CAY  0.020
 G0N  plan-4  H13  0.020
 G0N  plan-4  H14  0.020
 G0N  plan-4  H15  0.020
 G0N  plan-4  H16  0.020
 G0N  plan-5  CAB  0.020
 G0N  plan-5  CAG  0.020
 G0N  plan-5  CAP  0.020
 G0N  plan-5  CAQ  0.020
 G0N  plan-5  NAR  0.020
 G0N  plan-5  CAS  0.020
 G0N  plan-5  CAT  0.020
 G0N  plan-5  H17  0.020
 G0N  plan-5  H18  0.020
 G0N  plan-5  H19  0.020
 G0N  plan-5  H20  0.020
 G0N  plan-6  CBD  0.020
 G0N  plan-6  NBB  0.020
 G0N  plan-6  CBA  0.020
 G0N  plan-6  OBC  0.020
 G0N  plan-6  CAL  0.020
 G0N  plan-6  H5   0.020

