# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:39:55 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-methyl-2-({4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2
#
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
 5RI  5RI  N-methyl-2-({4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)benzamide  ligand  52  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5RI
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
 5RI  CAB   C  CH3   0  -0.440   4.5954  -3.1203   1.1419
 5RI  OAS   O  O2    0  -0.466   5.3090  -1.9289   0.8763
 5RI  CBA   C  CR6   0   0.378   4.6275  -0.8493   0.4566
 5RI  CAK   C  CR16  0  -0.513   3.2479  -0.8428   0.2558
 5RI  CBD   C  CR6   0   0.154   5.3938   0.2952   0.2368
 5RI  OAU   O  O2    0  -0.482   6.7335   0.2829   0.4725
 5RI  CAD   C  CH3   0  -0.408   7.5216  -0.0601  -0.6589
 5RI  CBB   C  CR6   0   0.351   4.7633   1.4580  -0.2134
 5RI  OAT   O  O2    0  -0.464   5.5672   2.5156  -0.4101
 5RI  CAC   C  CH3   0  -0.441   4.9968   3.7260  -0.8666
 5RI  CAL   C  CR16  0  -0.539   3.3891   1.4758  -0.4207
 5RI  CAW   C  CR6   0   0.418   2.6336   0.3259  -0.1837
 5RI  NAQ   N  NH1   0  -0.772   1.2637   0.4451  -0.4244
 5RI  CAX   C  CR6   0   0.622   0.2357  -0.4088  -0.2281
 5RI  NAO   N  N     0  -0.504  -0.9597   0.0680  -0.5658
 5RI  NAM   N  N     0  -0.479   0.4526  -1.6288   0.2730
 5RI  CAH   C  CR16  0   0.116  -0.6420  -2.3507   0.4261
 5RI  NAN   N  N     0  -0.468  -1.8762  -1.9929   0.1352
 5RI  CAY   C  CR6   0   0.597  -1.9820  -0.7576  -0.3686
 5RI  NAR   N  NH1   0  -0.769  -3.1933  -0.2611  -0.7001
 5RI  CAZ   C  CR6   0   0.345  -4.4530  -0.8483  -0.5907
 5RI  CAI   C  CR16  0  -0.279  -4.6536  -2.2179  -0.7660
 5RI  CAF   C  CR16  0  -0.253  -5.9259  -2.7591  -0.6893
 5RI  CAG   C  CR16  0  -0.255  -7.0273  -1.9509  -0.4485
 5RI  CAJ   C  CR16  0  -0.293  -6.8368  -0.5913  -0.2751
 5RI  CBC   C  CR6   0  -0.108  -5.5650  -0.0235  -0.3307
 5RI  CAV   C  C     0   0.545  -5.4085   1.4536  -0.1654
 5RI  OAE   O  O     0  -0.508  -4.5868   2.0973  -0.8183
 5RI  NAP   N  NH1   0  -0.618  -6.2173   2.0349   0.7245
 5RI  CAA   C  CH3   0  -0.515  -6.2049   3.4603   0.9603
 5RI  HAB1  H  HCH3  0   0.229   3.8517  -2.9831   1.9309
 5RI  HAB2  H  HCH3  0   0.229   4.0952  -3.5056   0.2500
 5RI  HAB3  H  HCH3  0   0.262   5.3293  -3.8499   1.4751
 5RI  HAK   H  HCR6  0   0.311   2.6514  -1.7209   0.4363
 5RI  HAD1  H  HCH3  0   0.219   7.2635  -1.0477  -1.0494
 5RI  HAD2  H  HCH3  0   0.220   7.4181   0.6725  -1.4629
 5RI  HAD3  H  HCH3  0   0.235   8.5609  -0.0752  -0.3346
 5RI  HAL   H  HCR6  0   0.292   2.8934   2.3741  -0.7639
 5RI  HAC1  H  HCH3  0   0.263   5.8164   4.4329  -0.9670
 5RI  HAC2  H  HCH3  0   0.230   4.5133   3.6092  -1.8399
 5RI  HAC3  H  HCH3  0   0.230   4.2699   4.1295  -0.1570
 5RI  HAH   H  HCR6  0   0.268  -0.5096  -3.3455   0.8389
 5RI  HAQ   H  HNH1  0   0.414   0.9676   1.3390  -0.7886
 5RI  HAR   H  HNH1  0   0.416  -3.2015   0.7195  -0.9553
 5RI  HAI   H  HCR6  0   0.277  -3.8137  -2.8623  -0.9708
 5RI  HAF   H  HCR6  0   0.266  -6.0543  -3.8235  -0.8362
 5RI  HAG   H  HCR6  0   0.263  -8.0231  -2.3707  -0.4074
 5RI  HAJ   H  HCR6  0   0.267  -7.6992   0.0427  -0.1123
 5RI  HAP   H  HNH1  0   0.414  -6.7913   1.4611   1.3187
 5RI  HAA1  H  HCH3  0   0.242  -5.2356   3.8011   1.3256
 5RI  HAA2  H  HCH3  0   0.244  -6.4446   4.0143   0.0532
 5RI  HAA3  H  HCH3  0   0.254  -6.9561   3.6882   1.7105

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
 5RI  CAB  OAS   single    1.414  0.020  1.414
 5RI  OAS  CBA   single    1.344  0.020  1.344
 5RI  CBA  CAK   aromatic  1.394  0.020  1.394
 5RI  CBA  CBD   aromatic  1.395  0.020  1.395
 5RI  CAK  CAW   aromatic  1.392  0.020  1.392
 5RI  CBD  OAU   single    1.360  0.020  1.360
 5RI  CBD  CBB   aromatic  1.397  0.020  1.397
 5RI  OAU  CAD   single    1.421  0.020  1.421
 5RI  CBB  OAT   single    1.343  0.020  1.343
 5RI  CBB  CAL   aromatic  1.390  0.020  1.390
 5RI  OAT  CAC   single    1.414  0.020  1.414
 5RI  CAL  CAW   aromatic  1.396  0.020  1.396
 5RI  CAW  NAQ   single    1.396  0.020  1.396
 5RI  NAQ  CAX   single    1.351  0.020  1.351
 5RI  CAX  NAO   aromatic  1.331  0.020  1.331
 5RI  CAX  NAM   aromatic  1.337  0.020  1.337
 5RI  NAO  CAY   aromatic  1.329  0.020  1.329
 5RI  NAM  CAH   aromatic  1.320  0.020  1.320
 5RI  CAH  NAN   aromatic  1.317  0.020  1.317
 5RI  NAN  CAY   aromatic  1.338  0.020  1.338
 5RI  CAY  NAR   single    1.350  0.020  1.350
 5RI  NAR  CAZ   single    1.394  0.020  1.394
 5RI  CAZ  CAI   aromatic  1.395  0.020  1.395
 5RI  CAZ  CBC   aromatic  1.409  0.020  1.409
 5RI  CAI  CAF   aromatic  1.385  0.020  1.385
 5RI  CAF  CAG   aromatic  1.387  0.020  1.387
 5RI  CAG  CAJ   aromatic  1.384  0.020  1.384
 5RI  CAJ  CBC   aromatic  1.394  0.020  1.394
 5RI  CBC  CAV   single    1.495  0.020  1.495
 5RI  CAV  OAE   double    1.231  0.020  1.231
 5RI  CAV  NAP   single    1.336  0.020  1.336
 5RI  NAP  CAA   single    1.445  0.020  1.445
 5RI  CAB  HAB1  single    0.970  0.020  1.090
 5RI  CAB  HAB2  single    0.970  0.020  1.090
 5RI  CAB  HAB3  single    0.970  0.020  1.090
 5RI  CAK  HAK   single    0.930  0.020  1.080
 5RI  CAD  HAD1  single    0.970  0.020  1.090
 5RI  CAD  HAD2  single    0.970  0.020  1.090
 5RI  CAD  HAD3  single    0.970  0.020  1.090
 5RI  CAL  HAL   single    0.930  0.020  1.080
 5RI  CAC  HAC1  single    0.970  0.020  1.090
 5RI  CAC  HAC2  single    0.970  0.020  1.090
 5RI  CAC  HAC3  single    0.970  0.020  1.090
 5RI  CAH  HAH   single    0.930  0.020  1.080
 5RI  NAR  HAR   single    0.860  0.020  1.020
 5RI  CAI  HAI   single    0.930  0.020  1.080
 5RI  CAF  HAF   single    0.930  0.020  1.080
 5RI  CAG  HAG   single    0.930  0.020  1.080
 5RI  CAJ  HAJ   single    0.930  0.020  1.080
 5RI  NAP  HAP   single    0.860  0.020  1.020
 5RI  CAA  HAA1  single    0.970  0.020  1.090
 5RI  CAA  HAA2  single    0.970  0.020  1.090
 5RI  CAA  HAA3  single    0.970  0.020  1.090
 5RI  NAQ  HAQ   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
 5RI  HAB3  CAB  HAB2  108.81  3.000
 5RI  HAB3  CAB  HAB1  108.81  3.000
 5RI  HAB2  CAB  HAB1  108.79  3.000
 5RI  HAB3  CAB  OAS   106.40  3.000
 5RI  HAB2  CAB  OAS   112.01  3.000
 5RI  HAB1  CAB  OAS   111.92  3.000
 5RI  CBA   OAS  CAB   118.66  3.000
 5RI  CBD   CBA  CAK   121.14  3.000
 5RI  CBD   CBA  OAS   115.45  3.000
 5RI  CAK   CBA  OAS   123.41  3.000
 5RI  HAK   CAK  CAW   119.56  3.000
 5RI  HAK   CAK  CBA   121.35  3.000
 5RI  CAW   CAK  CBA   119.10  3.000
 5RI  CBB   CBD  OAU   120.52  3.000
 5RI  CBB   CBD  CBA   119.06  3.000
 5RI  OAU   CBD  CBA   120.42  3.000
 5RI  CAD   OAU  CBD   114.23  3.000
 5RI  HAD3  CAD  HAD2  108.59  3.000
 5RI  HAD3  CAD  HAD1  108.62  3.000
 5RI  HAD2  CAD  HAD1  108.70  3.000
 5RI  HAD3  CAD  OAU   107.20  3.000
 5RI  HAD2  CAD  OAU   111.81  3.000
 5RI  HAD1  CAD  OAU   111.82  3.000
 5RI  CAL   CBB  OAT   124.05  3.000
 5RI  CAL   CBB  CBD   120.33  3.000
 5RI  OAT   CBB  CBD   115.62  3.000
 5RI  CAC   OAT  CBB   118.69  3.000
 5RI  HAC3  CAC  HAC2  108.87  3.000
 5RI  HAC3  CAC  HAC1  108.75  3.000
 5RI  HAC2  CAC  HAC1  108.71  3.000
 5RI  HAC3  CAC  OAT   112.00  3.000
 5RI  HAC2  CAC  OAT   111.99  3.000
 5RI  HAC1  CAC  OAT   106.40  3.000
 5RI  HAL   CAL  CAW   119.33  3.000
 5RI  HAL   CAL  CBB   120.73  3.000
 5RI  CAW   CAL  CBB   119.94  3.000
 5RI  NAQ   CAW  CAL   115.55  3.000
 5RI  NAQ   CAW  CAK   124.01  3.000
 5RI  CAL   CAW  CAK   120.43  3.000
 5RI  HAQ   NAQ  CAX   112.89  3.000
 5RI  HAQ   NAQ  CAW   115.19  3.000
 5RI  CAX   NAQ  CAW   131.90  3.000
 5RI  NAM   CAX  NAO   124.61  3.000
 5RI  NAM   CAX  NAQ   120.53  3.000
 5RI  NAO   CAX  NAQ   114.86  3.000
 5RI  CAY   NAO  CAX   115.53  3.000
 5RI  CAH   NAM  CAX   114.08  3.000
 5RI  HAH   CAH  NAN   116.57  3.000
 5RI  HAH   CAH  NAM   116.37  3.000
 5RI  NAN   CAH  NAM   127.06  3.000
 5RI  CAY   NAN  CAH   114.07  3.000
 5RI  NAR   CAY  NAN   120.18  3.000
 5RI  NAR   CAY  NAO   115.17  3.000
 5RI  NAN   CAY  NAO   124.65  3.000
 5RI  HAR   NAR  CAZ   114.84  3.000
 5RI  HAR   NAR  CAY   115.14  3.000
 5RI  CAZ   NAR  CAY   129.53  3.000
 5RI  CBC   CAZ  CAI   118.98  3.000
 5RI  CBC   CAZ  NAR   118.76  3.000
 5RI  CAI   CAZ  NAR   122.24  3.000
 5RI  HAI   CAI  CAF   119.51  3.000
 5RI  HAI   CAI  CAZ   119.90  3.000
 5RI  CAF   CAI  CAZ   120.58  3.000
 5RI  HAF   CAF  CAG   120.16  3.000
 5RI  HAF   CAF  CAI   119.07  3.000
 5RI  CAG   CAF  CAI   120.76  3.000
 5RI  HAG   CAG  CAJ   120.22  3.000
 5RI  HAG   CAG  CAF   120.77  3.000
 5RI  CAJ   CAG  CAF   119.01  3.000
 5RI  HAJ   CAJ  CBC   119.62  3.000
 5RI  HAJ   CAJ  CAG   118.98  3.000
 5RI  CBC   CAJ  CAG   121.39  3.000
 5RI  CAV   CBC  CAJ   119.58  3.000
 5RI  CAV   CBC  CAZ   121.09  3.000
 5RI  CAJ   CBC  CAZ   119.28  3.000
 5RI  NAP   CAV  OAE   122.00  3.000
 5RI  NAP   CAV  CBC   116.13  3.000
 5RI  OAE   CAV  CBC   121.87  3.000
 5RI  HAP   NAP  CAA   118.12  3.000
 5RI  HAP   NAP  CAV   119.39  3.000
 5RI  CAA   NAP  CAV   122.20  3.000
 5RI  HAA3  CAA  HAA2  108.43  3.000
 5RI  HAA3  CAA  HAA1  108.53  3.000
 5RI  HAA2  CAA  HAA1  108.39  3.000
 5RI  HAA3  CAA  NAP   108.30  3.000
 5RI  HAA2  CAA  NAP   111.34  3.000
 5RI  HAA1  CAA  NAP   111.76  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
 5RI  CONST_01  CAL   CAW  CAK  CBA     0.00   0.0  0
 5RI  CONST_02  CAL   CBB  CBD  CBA     0.00   0.0  0
 5RI  CONST_03  CBB   CBD  CBA  CAK     0.00   0.0  0
 5RI  CONST_04  CBB   CAL  CAW  CAK     0.00   0.0  0
 5RI  CONST_05  CAW   CAK  CBA  CBD     0.00   0.0  0
 5RI  CONST_06  CAW   CAL  CBB  CBD     0.00   0.0  0
 5RI  CONST_07  NAN   CAY  NAO  CAX     0.00   0.0  0
 5RI  CONST_08  NAN   CAH  NAM  CAX     0.00   0.0  0
 5RI  CONST_09  CAH   NAM  CAX  NAO     0.00   0.0  0
 5RI  CONST_10  CAH   NAN  CAY  NAO     0.00   0.0  0
 5RI  CONST_11  CAY   NAO  CAX  NAM     0.00   0.0  0
 5RI  CONST_12  CAY   NAN  CAH  NAM     0.00   0.0  0
 5RI  CONST_13  CAG   CAF  CAI  CAZ     0.00   0.0  0
 5RI  CONST_14  CAG   CAJ  CBC  CAZ     0.00   0.0  0
 5RI  CONST_15  CAJ   CBC  CAZ  CAI     0.00   0.0  0
 5RI  CONST_16  CAJ   CAG  CAF  CAI     0.00   0.0  0
 5RI  CONST_17  CBC   CAZ  CAI  CAF     0.00   0.0  0
 5RI  CONST_18  CBC   CAJ  CAG  CAF     0.00   0.0  0
 5RI  CONST_19  CAW   CAK  CBA  OAS   180.00   0.0  0
 5RI  CONST_20  CBB   CBD  CBA  OAS   180.00   0.0  0
 5RI  CONST_21  NAQ   CAW  CAK  CBA   180.00   0.0  0
 5RI  CONST_22  OAT   CBB  CBD  CBA   180.00   0.0  0
 5RI  CONST_23  OAU   CBD  CBA  CAK   180.00   0.0  0
 5RI  CONST_24  CAL   CBB  CBD  OAU   180.00   0.0  0
 5RI  CONST_25  NAQ   CAW  CAL  CBB   180.00   0.0  0
 5RI  CONST_26  CAW   CAL  CBB  OAT   180.00   0.0  0
 5RI  CONST_27  CAY   NAO  CAX  NAQ   180.00   0.0  0
 5RI  CONST_28  CAH   NAM  CAX  NAQ   180.00   0.0  0
 5RI  CONST_29  NAR   CAY  NAO  CAX   180.00   0.0  0
 5RI  CONST_30  NAR   CAY  NAN  CAH   180.00   0.0  0
 5RI  CONST_31  CAF   CAI  CAZ  NAR   180.00   0.0  0
 5RI  CONST_32  CAJ   CBC  CAZ  NAR   180.00   0.0  0
 5RI  CONST_33  CAV   CBC  CAZ  CAI   180.00   0.0  0
 5RI  CONST_34  CAV   CBC  CAJ  CAG   180.00   0.0  0
 5RI  CONST_35  HAL   CAL  CAW  CAK   180.00   0.0  0
 5RI  CONST_36  HAK   CAK  CBA  CBD   180.00   0.0  0
 5RI  CONST_37  HAH   CAH  NAM  CAX   180.00   0.0  0
 5RI  CONST_38  HAF   CAF  CAI  CAZ   180.00   0.0  0
 5RI  CONST_39  HAJ   CAJ  CBC  CAZ   180.00   0.0  0
 5RI  CONST_40  HAG   CAG  CAF  CAI   180.00   0.0  0
 5RI  CONST_41  HAI   CAI  CAF  CAG   180.00   0.0  0
 5RI  CONST_42  CAA   NAP  CAV  CBC   180.00   0.0  0
 5RI  CONST_43  HAP   NAP  CAV  CBC     0.00   0.0  0
 5RI  CONST_44  CAA   NAP  CAV  OAE     0.00   0.0  0
 5RI  Var_01    CAX   NAQ  CAW  CAK     5.23  30.0  2
 5RI  Var_02    NAO   CAX  NAQ  CAW   179.07  30.0  2
 5RI  Var_03    CAZ   NAR  CAY  NAO  -178.46  30.0  2
 5RI  Var_04    CAI   CAZ  NAR  CAY   -34.05  30.0  2
 5RI  Var_05    CAK   CBA  OAS  CAB    -0.60  30.0  2
 5RI  Var_06    CBB   CBD  OAU  CAD   -89.00  30.0  2
 5RI  Var_07    CAL   CBB  OAT  CAC    -0.54  30.0  1
 5RI  Var_08    OAE   CAV  CBC  CAZ    35.61  30.0  2
 5RI  Var_09    HAB1  CAB  OAS  CBA   -60.61  30.0  3
 5RI  Var_10    HAD1  CAD  OAU  CBD   -58.77  30.0  3
 5RI  Var_11    HAC1  CAC  OAT  CBB  -179.34  30.0  3
 5RI  Var_12    HAA1  CAA  NAP  CAV   -61.37  30.0  3

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
 5RI  plan-1  OAS  0.020
 5RI  plan-1  CBA  0.020
 5RI  plan-1  CAK  0.020
 5RI  plan-1  CBD  0.020
 5RI  plan-1  OAU  0.020
 5RI  plan-1  CBB  0.020
 5RI  plan-1  OAT  0.020
 5RI  plan-1  CAL  0.020
 5RI  plan-1  CAW  0.020
 5RI  plan-1  NAQ  0.020
 5RI  plan-1  HAK  0.020
 5RI  plan-1  HAL  0.020
 5RI  plan-2  NAQ  0.020
 5RI  plan-2  CAX  0.020
 5RI  plan-2  NAO  0.020
 5RI  plan-2  NAM  0.020
 5RI  plan-2  CAH  0.020
 5RI  plan-2  NAN  0.020
 5RI  plan-2  CAY  0.020
 5RI  plan-2  NAR  0.020
 5RI  plan-2  HAH  0.020
 5RI  plan-3  NAR  0.020
 5RI  plan-3  CAZ  0.020
 5RI  plan-3  CAI  0.020
 5RI  plan-3  CAF  0.020
 5RI  plan-3  CAG  0.020
 5RI  plan-3  CAJ  0.020
 5RI  plan-3  CBC  0.020
 5RI  plan-3  CAV  0.020
 5RI  plan-3  HAI  0.020
 5RI  plan-3  HAF  0.020
 5RI  plan-3  HAG  0.020
 5RI  plan-3  HAJ  0.020
 5RI  plan-4  CBC  0.020
 5RI  plan-4  CAV  0.020
 5RI  plan-4  OAE  0.020
 5RI  plan-4  NAP  0.020
 5RI  plan-4  CAA  0.020
 5RI  plan-4  HAP  0.020

