# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:35:04 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1
#
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
 2RT  2RT  4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile  ligand  43  25  .  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_2RT
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
 2RT  NAV  N  NH1   0  -0.766   2.2577  -0.8371   0.4961
 2RT  CBD  C  CR6   0   0.388   3.5862  -0.5436   0.2490
 2RT  CAH  C  CR16  0  -0.345   4.5194  -1.4934   0.6912
 2RT  CAF  C  CR16  0  -0.229   5.8694  -1.3032   0.5034
 2RT  CBA  C  CR6   0  -0.017   6.3267  -0.1487  -0.1358
 2RT  CAE  C  CSP   0   0.049   7.7209   0.0579  -0.3335
 2RT  NAD  N  NS    0  -0.261   8.8514   0.2306  -0.4833
 2RT  CAG  C  CR16  0  -0.230   5.4054   0.7998  -0.5764
 2RT  CAI  C  CR16  0  -0.297   4.0490   0.6125  -0.3898
 2RT  NAS  N  N     0  -0.500  -0.0003  -0.7989   0.5566
 2RT  CBF  C  CR6   0   0.600  -1.1347  -0.1934   0.2108
 2RT  CBG  C  CR16  0   0.106  -0.0340   1.4385  -0.8373
 2RT  NAU  N  N     0  -0.452  -1.2043   0.9439  -0.5001
 2RT  NAT  N  N     0  -0.481   1.1569   0.9327  -0.5556
 2RT  CBE  C  CR6   0   0.625   1.1094  -0.1989   0.1466
 2RT  CBH  C  CR6   0   0.175  -3.5749  -0.2889   0.2991
 2RT  CBB  C  CR6   0   0.127  -4.3276  -0.9562  -0.6706
 2RT  CAB  C  CH3   0  -0.727  -3.7589  -2.1364  -1.4014
 2RT  CAJ  C  CR16  0  -0.395  -5.6118  -0.5006  -0.9442
 2RT  CAZ  C  CR6   0   0.138  -6.1525   0.5985  -0.2837
 2RT  CAA  C  CH3   0  -0.724  -7.5507   1.0587  -0.5788
 2RT  CAK  C  CR16  0  -0.399  -5.3755   1.2414   0.6734
 2RT  CBC  C  CR6   0   0.146  -4.0886   0.8121   0.9855
 2RT  CAC  C  CH3   0  -0.739  -3.2825   1.5302   2.0255
 2RT  H1   H  HNH1  0   0.418   2.0922  -1.6910   1.0100
 2RT  H2   H  HCR6  0   0.287   4.1757  -2.3939   1.1850
 2RT  H3   H  HCR6  0   0.283   6.5700  -2.0505   0.8502
 2RT  H4   H  HCR6  0   0.281   5.7494   1.6986  -1.0701
 2RT  H5   H  HCR6  0   0.301   3.3565   1.3599  -0.7386
 2RT  H6   H  HCR6  0   0.268  -0.0410   2.3595  -1.4111
 2RT  H7   H  HNH1  0   0.403  -2.1879  -1.6630   1.0700
 2RT  H8   H  HCH3  0   0.248  -3.5935  -2.9836  -0.7328
 2RT  H9   H  HCH3  0   0.250  -4.4316  -2.4688  -2.1907
 2RT  H10  H  HCH3  0   0.247  -2.7970  -1.9007  -1.8587
 2RT  H11  H  HCR6  0   0.240  -6.2029  -1.0116  -1.6962
 2RT  H12  H  HCH3  0   0.249  -8.2804   0.4853  -0.0034
 2RT  H13  H  HCH3  0   0.244  -7.6891   2.1085  -0.3232
 2RT  H14  H  HCH3  0   0.244  -7.7997   0.9313  -1.6323
 2RT  H15  H  HCR6  0   0.240  -5.7815   2.0985   1.1995
 2RT  H16  H  HCH3  0   0.250  -2.5336   2.1756   1.5621
 2RT  H17  H  HCH3  0   0.249  -3.9201   2.1559   2.6481
 2RT  H18  H  HCH3  0   0.244  -2.7493   0.8373   2.6763
 2RT  NAW  N  NH1   0  -0.741  -2.2777  -0.7724   0.6021

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
 2RT  NAT  CBG  aromatic  1.324  0.020  1.324
 2RT  NAT  CBE  aromatic  1.333  0.020  1.333
 2RT  CAH  CBD  aromatic  1.403  0.020  1.403
 2RT  CAH  CAF  aromatic  1.376  0.020  1.376
 2RT  NAV  CBE  single    1.359  0.020  1.359
 2RT  NAV  CBD  single    1.383  0.020  1.383
 2RT  CBG  NAU  aromatic  1.315  0.020  1.315
 2RT  CBE  NAS  aromatic  1.326  0.020  1.326
 2RT  CBD  CAI  aromatic  1.400  0.020  1.400
 2RT  CAF  CBA  aromatic  1.397  0.020  1.397
 2RT  NAU  CBF  aromatic  1.343  0.020  1.343
 2RT  NAS  CBF  aromatic  1.332  0.020  1.332
 2RT  CAI  CAG  aromatic  1.382  0.020  1.382
 2RT  CBA  CAG  aromatic  1.394  0.020  1.394
 2RT  CBA  CAE  single    1.423  0.020  1.423
 2RT  CBF  NAW  single    1.340  0.020  1.340
 2RT  CAE  NAD  triple    1.153  0.020  1.153
 2RT  NAW  CBH  single    1.417  0.020  1.417
 2RT  CAB  CBB  single    1.500  0.020  1.500
 2RT  CBH  CBB  aromatic  1.397  0.020  1.397
 2RT  CBH  CBC  aromatic  1.395  0.020  1.395
 2RT  CBB  CAJ  aromatic  1.390  0.020  1.390
 2RT  CBC  CAC  single    1.499  0.020  1.499
 2RT  CBC  CAK  aromatic  1.392  0.020  1.392
 2RT  CAJ  CAZ  aromatic  1.392  0.020  1.392
 2RT  CAK  CAZ  aromatic  1.390  0.020  1.390
 2RT  CAZ  CAA  single    1.501  0.020  1.501
 2RT  NAV  H1   single    0.860  0.020  1.020
 2RT  CAH  H2   single    0.930  0.020  1.080
 2RT  CAF  H3   single    0.930  0.020  1.080
 2RT  CAG  H4   single    0.930  0.020  1.080
 2RT  CAI  H5   single    0.930  0.020  1.080
 2RT  CBG  H6   single    0.930  0.020  1.080
 2RT  NAW  H7   single    0.860  0.020  1.020
 2RT  CAB  H8   single    0.970  0.020  1.090
 2RT  CAB  H9   single    0.970  0.020  1.090
 2RT  CAB  H10  single    0.970  0.020  1.090
 2RT  CAJ  H11  single    0.930  0.020  1.080
 2RT  CAA  H12  single    0.970  0.020  1.090
 2RT  CAA  H13  single    0.970  0.020  1.090
 2RT  CAA  H14  single    0.970  0.020  1.090
 2RT  CAK  H15  single    0.930  0.020  1.080
 2RT  CAC  H16  single    0.970  0.020  1.090
 2RT  CAC  H17  single    0.970  0.020  1.090
 2RT  CAC  H18  single    0.970  0.020  1.090

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
 2RT  H1   NAV  CBE  112.91  3.000
 2RT  H1   NAV  CBD  115.32  3.000
 2RT  CBE  NAV  CBD  131.75  3.000
 2RT  CAI  CBD  CAH  118.89  3.000
 2RT  CAI  CBD  NAV  125.07  3.000
 2RT  CAH  CBD  NAV  116.04  3.000
 2RT  H2   CAH  CAF  119.24  3.000
 2RT  H2   CAH  CBD  119.71  3.000
 2RT  CAF  CAH  CBD  121.05  3.000
 2RT  H3   CAF  CBA  120.38  3.000
 2RT  H3   CAF  CAH  119.75  3.000
 2RT  CBA  CAF  CAH  119.86  3.000
 2RT  CAG  CBA  CAE  120.32  3.000
 2RT  CAE  CBA  CAF  120.29  3.000
 2RT  CAG  CBA  CAF  119.39  3.000
 2RT  NAD  CAE  CBA  180.00  3.000
 2RT  H4   CAG  CAI  119.10  3.000
 2RT  H4   CAG  CBA  119.97  3.000
 2RT  CAI  CAG  CBA  120.93  3.000
 2RT  H5   CAI  CAG  119.56  3.000
 2RT  H5   CAI  CBD  120.57  3.000
 2RT  CAG  CAI  CBD  119.87  3.000
 2RT  CBE  NAS  CBF  115.26  3.000
 2RT  NAW  CBF  NAU  118.45  3.000
 2RT  NAW  CBF  NAS  117.03  3.000
 2RT  NAU  CBF  NAS  124.53  3.000
 2RT  H6   CBG  NAT  116.26  3.000
 2RT  H6   CBG  NAU  116.70  3.000
 2RT  NAT  CBG  NAU  127.04  3.000
 2RT  CBG  NAU  CBF  114.09  3.000
 2RT  CBE  NAT  CBG  113.85  3.000
 2RT  NAT  CBE  NAS  125.23  3.000
 2RT  NAS  CBE  NAV  114.50  3.000
 2RT  NAT  CBE  NAV  120.27  3.000
 2RT  CBC  CBH  CBB  121.32  3.000
 2RT  CBC  CBH  NAW  120.06  3.000
 2RT  CBB  CBH  NAW  118.59  3.000
 2RT  CAJ  CBB  CAB  120.82  3.000
 2RT  CAJ  CBB  CBH  118.55  3.000
 2RT  CAB  CBB  CBH  120.64  3.000
 2RT  H10  CAB  H9   107.87  3.000
 2RT  H10  CAB  H8   106.91  3.000
 2RT  H9   CAB  H8   107.50  3.000
 2RT  H10  CAB  CBB  111.62  3.000
 2RT  H9   CAB  CBB  111.04  3.000
 2RT  H8   CAB  CBB  111.69  3.000
 2RT  H11  CAJ  CAZ  119.31  3.000
 2RT  H11  CAJ  CBB  119.06  3.000
 2RT  CAZ  CAJ  CBB  121.63  3.000
 2RT  CAK  CAZ  CAA  120.94  3.000
 2RT  CAA  CAZ  CAJ  120.70  3.000
 2RT  CAK  CAZ  CAJ  118.34  3.000
 2RT  H14  CAA  H13  108.08  3.000
 2RT  H14  CAA  H12  107.18  3.000
 2RT  H13  CAA  H12  107.30  3.000
 2RT  H14  CAA  CAZ  111.53  3.000
 2RT  H13  CAA  CAZ  111.57  3.000
 2RT  H12  CAA  CAZ  110.97  3.000
 2RT  H15  CAK  CBC  118.76  3.000
 2RT  H15  CAK  CAZ  119.35  3.000
 2RT  CBC  CAK  CAZ  121.90  3.000
 2RT  CAC  CBC  CAK  120.33  3.000
 2RT  CAK  CBC  CBH  118.25  3.000
 2RT  CAC  CBC  CBH  121.42  3.000
 2RT  H18  CAC  H17  108.08  3.000
 2RT  H18  CAC  H16  107.07  3.000
 2RT  H17  CAC  H16  107.73  3.000
 2RT  H18  CAC  CBC  111.89  3.000
 2RT  H17  CAC  CBC  110.92  3.000
 2RT  H16  CAC  CBC  110.95  3.000
 2RT  H7   NAW  CBH  118.77  3.000
 2RT  H7   NAW  CBF  116.14  3.000
 2RT  CBH  NAW  CBF  124.83  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
 2RT  CONST_01  CBA  CAF  CAH  CBD     0.00   0.0  0
 2RT  CONST_02  CBA  CAG  CAI  CBD     0.00   0.0  0
 2RT  CONST_03  CAG  CAI  CBD  CAH     0.00   0.0  0
 2RT  CONST_04  CAG  CBA  CAF  CAH     0.00   0.0  0
 2RT  CONST_05  CAI  CBD  CAH  CAF     0.00   0.0  0
 2RT  CONST_06  CAI  CAG  CBA  CAF     0.00   0.0  0
 2RT  CONST_07  CBG  NAT  CBE  NAS     0.00   0.0  0
 2RT  CONST_08  CBG  NAU  CBF  NAS     0.00   0.0  0
 2RT  CONST_09  NAT  CBG  NAU  CBF     0.00   0.0  0
 2RT  CONST_10  NAT  CBE  NAS  CBF     0.00   0.0  0
 2RT  CONST_11  CBE  NAT  CBG  NAU     0.00   0.0  0
 2RT  CONST_12  CBE  NAS  CBF  NAU     0.00   0.0  0
 2RT  CONST_13  CAZ  CAJ  CBB  CBH     0.00   0.0  0
 2RT  CONST_14  CAZ  CAK  CBC  CBH     0.00   0.0  0
 2RT  CONST_15  CAK  CBC  CBH  CBB     0.00   0.0  0
 2RT  CONST_16  CAK  CAZ  CAJ  CBB     0.00   0.0  0
 2RT  CONST_17  CBC  CBH  CBB  CAJ     0.00   0.0  0
 2RT  CONST_18  CBC  CAK  CAZ  CAJ     0.00   0.0  0
 2RT  CONST_19  CBG  NAT  CBE  NAV   180.00   0.0  0
 2RT  CONST_20  CBF  NAS  CBE  NAV   180.00   0.0  0
 2RT  CONST_21  CAF  CAH  CBD  NAV   180.00   0.0  0
 2RT  CONST_22  CAG  CAI  CBD  NAV   180.00   0.0  0
 2RT  CONST_23  CAE  CBA  CAF  CAH   180.00   0.0  0
 2RT  CONST_24  CAI  CAG  CBA  CAE   180.00   0.0  0
 2RT  CONST_25  NAW  CBF  NAU  CBG   180.00   0.0  0
 2RT  CONST_26  NAW  CBF  NAS  CBE   180.00   0.0  0
 2RT  CONST_27  CAJ  CBB  CBH  NAW   180.00   0.0  0
 2RT  CONST_28  CAK  CBC  CBH  NAW   180.00   0.0  0
 2RT  CONST_29  CAC  CBC  CBH  CBB   180.00   0.0  0
 2RT  CONST_30  CAA  CAZ  CAJ  CBB   180.00   0.0  0
 2RT  CONST_31  CBC  CBH  CBB  CAB   180.00   0.0  0
 2RT  CONST_32  CAZ  CAJ  CBB  CAB   180.00   0.0  0
 2RT  CONST_33  CAC  CBC  CAK  CAZ   180.00   0.0  0
 2RT  CONST_34  CBC  CAK  CAZ  CAA   180.00   0.0  0
 2RT  CONST_35  H3   CAF  CAH  CBD   180.00   0.0  0
 2RT  CONST_36  H4   CAG  CAI  CBD   180.00   0.0  0
 2RT  CONST_37  H5   CAI  CBD  CAH   180.00   0.0  0
 2RT  CONST_38  H2   CAH  CAF  CBA   180.00   0.0  0
 2RT  CONST_39  H6   CBG  NAU  CBF   180.00   0.0  0
 2RT  CONST_40  H11  CAJ  CBB  CBH   180.00   0.0  0
 2RT  CONST_41  H15  CAK  CBC  CBH   180.00   0.0  0
 2RT  Var_01    NAT  CBE  NAV  CBD    -0.60  30.0  2
 2RT  Var_02    CBE  NAV  CBD  CAH  -175.62  30.0  2
 2RT  Var_03    CBH  NAW  CBF  NAS  -178.43  30.0  2
 2RT  Var_04    CBB  CBH  NAW  CBF   105.28  30.0  2
 2RT  Var_05    H8   CAB  CBB  CBH    66.06  30.0  2
 2RT  Var_06    H16  CAC  CBC  CBH    76.86  30.0  2
 2RT  Var_07    H12  CAA  CAZ  CAJ    83.73  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
 2RT  plan-1  NAV  0.020
 2RT  plan-1  CBD  0.020
 2RT  plan-1  CAH  0.020
 2RT  plan-1  CAF  0.020
 2RT  plan-1  CBA  0.020
 2RT  plan-1  CAE  0.020
 2RT  plan-1  NAD  0.020
 2RT  plan-1  CAG  0.020
 2RT  plan-1  CAI  0.020
 2RT  plan-1  H2   0.020
 2RT  plan-1  H3   0.020
 2RT  plan-1  H4   0.020
 2RT  plan-1  H5   0.020
 2RT  plan-2  NAV  0.020
 2RT  plan-2  NAS  0.020
 2RT  plan-2  CBF  0.020
 2RT  plan-2  CBG  0.020
 2RT  plan-2  NAU  0.020
 2RT  plan-2  NAT  0.020
 2RT  plan-2  CBE  0.020
 2RT  plan-2  H6   0.020
 2RT  plan-2  NAW  0.020
 2RT  plan-3  CBH  0.020
 2RT  plan-3  CBB  0.020
 2RT  plan-3  CAB  0.020
 2RT  plan-3  CAJ  0.020
 2RT  plan-3  CAZ  0.020
 2RT  plan-3  CAA  0.020
 2RT  plan-3  CAK  0.020
 2RT  plan-3  CBC  0.020
 2RT  plan-3  CAC  0.020
 2RT  plan-3  H11  0.020
 2RT  plan-3  H15  0.020
 2RT  plan-3  NAW  0.020

