# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:24:27 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2
#
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
 65N  65N  N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine  ligand  38  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_65N
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
 65N  C4   C  CR66  0   0.232  -3.5926  -0.2952  -0.9537
 65N  C5   C  CR66  0   0.069  -3.5511   0.1420   0.3711
 65N  C6   C  CR6   0   0.470  -4.8048   0.1028   1.0801
 65N  N1   N  N     0  -0.502  -5.8964  -0.3350   0.4908
 65N  N3   N  N     0  -0.527  -4.7213  -0.7390  -1.5492
 65N  FAD  F  F     0  -0.300   5.4082   0.9437  -1.9964
 65N  CAY  C  CT    0   1.071   5.4322  -0.3143  -1.5506
 65N  FAE  F  F     0  -0.300   4.7125  -1.0399  -2.4095
 65N  FAF  F  F     0  -0.278   6.6833  -0.7456  -1.5888
 65N  CAS  C  CR6   0   0.290   3.6946  -0.0297  -0.0163
 65N  CAH  C  CR16  0  -0.290   3.4477   1.2630   0.4037
 65N  CAJ  C  CR16  0  -0.325   2.1530   1.6419   0.7243
 65N  CAG  C  CR16  0  -0.288   2.6682  -0.9567  -0.0986
 65N  CAI  C  CR16  0  -0.305   1.3814  -0.5799   0.2380
 65N  CAT  C  CR6   0   0.339   1.0964   0.7324   0.6346
 65N  CAA  C  CH3   0  -0.554  -0.3536   2.1142   2.0356
 65N  CAU  C  CR6   0   0.447  -1.3165   0.6215   0.3389
 65N  NAO  N  N     0  -0.486  -2.4472   0.5768   0.9968
 65N  NAC  N  NH2   0  -0.810  -4.8497   0.5208   2.3432
 65N  C2   C  CR6   0   0.507  -5.8017  -0.7378  -0.7948
 65N  NAB  N  NH2   0  -0.825  -6.9491  -1.2203  -1.3322
 65N  CAL  C  CR16  0  -0.210  -2.3665  -0.2239  -1.6573
 65N  CAK  C  CR16  0  -0.347  -1.2476   0.2358  -1.0287
 65N  H1   H  HCR6  0   0.280   4.2530   1.9806   0.4884
 65N  H2   H  HCR6  0   0.280   1.9753   2.6618   1.0358
 65N  H3   H  HCR6  0   0.281   2.8713  -1.9799  -0.3861
 65N  H4   H  HCR6  0   0.284   0.5958  -1.3230   0.2062
 65N  H5   H  HCH3  0   0.239  -0.1746   3.1244   1.6589
 65N  H6   H  HCH3  0   0.275  -1.3633   2.0702   2.4295
 65N  H7   H  HCH3  0   0.247   0.3397   1.9221   2.8534
 65N  H8   H  HNH2  0   0.410  -4.0072   0.8158   2.8059
 65N  H9   H  HNH2  0   0.402  -5.7069   0.4824   2.8666
 65N  H10  H  HNH2  0   0.388  -7.8125  -0.9927  -0.8702
 65N  H11  H  HNH2  0   0.387  -6.9953  -1.3032  -2.3333
 65N  H12  H  HCR6  0   0.271  -2.3333  -0.5100  -2.7009
 65N  H13  H  HCR6  0   0.290  -0.3224   0.3252  -1.5807
 65N  NAX  N  NT    0  -0.590  -0.1949   1.1096   0.9993
 65N  OAP  O  O2    0  -0.524   5.0017  -0.4258  -0.2893

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
 65N  CAA  NAX  single    1.452  0.020  1.452
 65N  CAJ  CAH  aromatic  1.387  0.020  1.387
 65N  CAJ  CAT  aromatic  1.397  0.020  1.397
 65N  CAH  CAS  aromatic  1.382  0.020  1.382
 65N  OAP  CAS  single    1.393  0.020  1.393
 65N  OAP  CAY  single    1.337  0.020  1.337
 65N  CAS  CAG  aromatic  1.385  0.020  1.385
 65N  CAT  NAX  single    1.394  0.020  1.394
 65N  CAT  CAI  aromatic  1.400  0.020  1.400
 65N  NAX  CAU  single    1.390  0.020  1.390
 65N  CAG  CAI  aromatic  1.382  0.020  1.382
 65N  FAD  CAY  single    1.335  0.020  1.335
 65N  CAY  FAF  single    1.324  0.020  1.324
 65N  CAY  FAE  single    1.335  0.020  1.335
 65N  CAU  NAO  aromatic  1.309  0.020  1.309
 65N  CAU  CAK  aromatic  1.423  0.020  1.423
 65N  NAO  C5   aromatic  1.341  0.020  1.341
 65N  NAC  C6   single    1.331  0.020  1.331
 65N  CAK  CAL  aromatic  1.363  0.020  1.363
 65N  C5   C6   aromatic  1.441  0.020  1.441
 65N  C5   C4   aromatic  1.396  0.020  1.396
 65N  C6   N1   aromatic  1.315  0.020  1.315
 65N  CAL  C4   aromatic  1.415  0.020  1.415
 65N  C4   N3   aromatic  1.351  0.020  1.351
 65N  N1   C2   aromatic  1.350  0.020  1.350
 65N  N3   C2   aromatic  1.318  0.020  1.318
 65N  C2   NAB  single    1.356  0.020  1.356
 65N  CAH  H1   single    0.930  0.020  1.080
 65N  CAJ  H2   single    0.930  0.020  1.080
 65N  CAG  H3   single    0.930  0.020  1.080
 65N  CAI  H4   single    0.930  0.020  1.080
 65N  CAA  H5   single    0.970  0.020  1.090
 65N  CAA  H6   single    0.970  0.020  1.090
 65N  CAA  H7   single    0.970  0.020  1.090
 65N  NAC  H8   single    0.860  0.020  1.020
 65N  NAC  H9   single    0.860  0.020  1.020
 65N  NAB  H10  single    0.890  0.020  1.040
 65N  NAB  H11  single    0.890  0.020  1.040
 65N  CAL  H12  single    0.930  0.020  1.080
 65N  CAK  H13  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
 65N  CAL  C4   N3   121.41  3.000
 65N  N3   C4   C5   123.09  3.000
 65N  CAL  C4   C5   115.49  3.000
 65N  NAO  C5   C6   119.69  3.000
 65N  C6   C5   C4   115.64  3.000
 65N  NAO  C5   C4   124.66  3.000
 65N  NAC  C6   N1   120.11  3.000
 65N  N1   C6   C5   120.70  3.000
 65N  NAC  C6   C5   119.19  3.000
 65N  C2   N1   C6   117.88  3.000
 65N  C2   N3   C4   115.61  3.000
 65N  OAP  CAY  FAF  107.71  3.000
 65N  FAF  CAY  FAE  108.29  3.000
 65N  OAP  CAY  FAE  112.82  3.000
 65N  FAE  CAY  FAD  106.72  3.000
 65N  FAF  CAY  FAD  108.33  3.000
 65N  OAP  CAY  FAD  112.82  3.000
 65N  CAG  CAS  CAH  120.78  3.000
 65N  CAG  CAS  OAP  119.56  3.000
 65N  CAH  CAS  OAP  119.57  3.000
 65N  H1   CAH  CAJ  119.72  3.000
 65N  H1   CAH  CAS  120.76  3.000
 65N  CAJ  CAH  CAS  119.53  3.000
 65N  H2   CAJ  CAT  120.55  3.000
 65N  H2   CAJ  CAH  118.54  3.000
 65N  CAT  CAJ  CAH  120.90  3.000
 65N  H3   CAG  CAI  119.81  3.000
 65N  H3   CAG  CAS  120.62  3.000
 65N  CAI  CAG  CAS  119.52  3.000
 65N  H4   CAI  CAT  120.29  3.000
 65N  H4   CAI  CAG  118.79  3.000
 65N  CAT  CAI  CAG  120.92  3.000
 65N  NAX  CAT  CAI  121.08  3.000
 65N  CAI  CAT  CAJ  118.32  3.000
 65N  NAX  CAT  CAJ  120.51  3.000
 65N  H7   CAA  H6   108.23  3.000
 65N  H7   CAA  H5   108.51  3.000
 65N  H6   CAA  H5   108.37  3.000
 65N  H7   CAA  NAX  110.14  3.000
 65N  H6   CAA  NAX  109.44  3.000
 65N  H5   CAA  NAX  112.06  3.000
 65N  CAK  CAU  NAO  121.05  3.000
 65N  CAK  CAU  NAX  120.85  3.000
 65N  NAO  CAU  NAX  118.04  3.000
 65N  CAU  NAO  C5   119.18  3.000
 65N  H9   NAC  H8   119.09  3.000
 65N  H9   NAC  C6   120.72  3.000
 65N  H8   NAC  C6   120.04  3.000
 65N  NAB  C2   N3   117.81  3.000
 65N  NAB  C2   N1   115.10  3.000
 65N  N3   C2   N1   127.07  3.000
 65N  H11  NAB  H10  115.90  3.000
 65N  H11  NAB  C2   117.57  3.000
 65N  H10  NAB  C2   117.65  3.000
 65N  H12  CAL  CAK  120.56  3.000
 65N  H12  CAL  C4   119.51  3.000
 65N  CAK  CAL  C4   119.92  3.000
 65N  H13  CAK  CAL  119.67  3.000
 65N  H13  CAK  CAU  120.65  3.000
 65N  CAL  CAK  CAU  119.67  3.000
 65N  CAU  NAX  CAA  119.59  3.000
 65N  CAU  NAX  CAT  121.88  3.000
 65N  CAA  NAX  CAT  118.38  3.000
 65N  CAS  OAP  CAY  117.59  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
 65N  CONST_01  CAU  NAO  C5   C4     0.00   0.0  0
 65N  CONST_02  N1   C6   C5   C4     0.00   0.0  0
 65N  CONST_03  CAU  CAK  CAL  C4     0.00   0.0  0
 65N  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 65N  CONST_05  CAK  CAU  NAO  C5     0.00   0.0  0
 65N  CONST_06  C2   N1   C6   C5     0.00   0.0  0
 65N  CONST_07  CAK  CAL  C4   C5     0.00   0.0  0
 65N  CONST_08  C2   N3   C4   C5     0.00   0.0  0
 65N  CONST_09  CAU  NAO  C5   C6   180.00   0.0  0
 65N  CONST_10  CAL  C4   C5   C6   180.00   0.0  0
 65N  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 65N  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 65N  CONST_13  NAO  C5   C6   N1   180.00   0.0  0
 65N  CONST_14  NAO  C5   C4   N3   180.00   0.0  0
 65N  CONST_15  CAK  CAL  C4   N3   180.00   0.0  0
 65N  CONST_16  CAT  CAJ  CAH  CAS    0.00   0.0  0
 65N  CONST_17  CAT  CAI  CAG  CAS    0.00   0.0  0
 65N  CONST_18  CAI  CAT  CAJ  CAH    0.00   0.0  0
 65N  CONST_19  CAI  CAG  CAS  CAH    0.00   0.0  0
 65N  CONST_20  CAG  CAS  CAH  CAJ    0.00   0.0  0
 65N  CONST_21  CAG  CAI  CAT  CAJ    0.00   0.0  0
 65N  CONST_22  CAL  CAK  CAU  NAO    0.00   0.0  0
 65N  CONST_23  CAL  C4   C5   NAO    0.00   0.0  0
 65N  CONST_24  CAL  C4   N3   C2   180.00   0.0  0
 65N  CONST_25  NAC  C6   C5   C4   180.00   0.0  0
 65N  CONST_26  NAB  C2   N3   C4   180.00   0.0  0
 65N  CONST_27  NAX  CAU  NAO  C5   180.00   0.0  0
 65N  CONST_28  NAB  C2   N1   C6   180.00   0.0  0
 65N  CONST_29  CAJ  CAH  CAS  OAP  180.00   0.0  0
 65N  CONST_30  CAI  CAG  CAS  OAP  180.00   0.0  0
 65N  CONST_31  NAX  CAT  CAJ  CAH  180.00   0.0  0
 65N  CONST_32  NAX  CAT  CAI  CAG  180.00   0.0  0
 65N  CONST_33  CAL  CAK  CAU  NAX  180.00   0.0  0
 65N  CONST_34  NAC  C6   C5   NAO    0.00   0.0  0
 65N  CONST_35  C2   N1   C6   NAC  180.00   0.0  0
 65N  CONST_36  H13  CAK  CAL  C4   180.00   0.0  0
 65N  CONST_37  H12  CAL  C4   C5   180.00   0.0  0
 65N  CONST_38  H2   CAJ  CAH  CAS  180.00   0.0  0
 65N  CONST_39  H4   CAI  CAG  CAS  180.00   0.0  0
 65N  CONST_40  H3   CAG  CAS  CAH  180.00   0.0  0
 65N  CONST_41  H1   CAH  CAS  CAG  180.00   0.0  0
 65N  CONST_42  H8   NAC  C6   C5     0.00   0.0  0
 65N  CONST_43  H9   NAC  C6   C5   180.00   0.0  0
 65N  Var_01    CAU  NAX  CAT  CAJ  145.26  30.0  2
 65N  Var_02    NAO  CAU  NAX  CAT  154.11  30.0  2
 65N  Var_03    CAH  CAS  OAP  CAY  -92.80  30.0  2
 65N  Var_04    H5   CAA  NAX  CAT   77.95  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
 65N  plan-1  CAS  0.020
 65N  plan-1  CAH  0.020
 65N  plan-1  CAJ  0.020
 65N  plan-1  CAG  0.020
 65N  plan-1  CAI  0.020
 65N  plan-1  CAT  0.020
 65N  plan-1  H1   0.020
 65N  plan-1  H2   0.020
 65N  plan-1  H3   0.020
 65N  plan-1  H4   0.020
 65N  plan-1  NAX  0.020
 65N  plan-1  OAP  0.020
 65N  plan-2  C4   0.020
 65N  plan-2  C5   0.020
 65N  plan-2  C6   0.020
 65N  plan-2  N1   0.020
 65N  plan-2  N3   0.020
 65N  plan-2  CAU  0.020
 65N  plan-2  NAO  0.020
 65N  plan-2  NAC  0.020
 65N  plan-2  C2   0.020
 65N  plan-2  NAB  0.020
 65N  plan-2  CAL  0.020
 65N  plan-2  CAK  0.020
 65N  plan-2  H12  0.020
 65N  plan-2  H13  0.020
 65N  plan-2  NAX  0.020
 65N  plan-3  C6   0.020
 65N  plan-3  NAC  0.020
 65N  plan-3  H8   0.020
 65N  plan-3  H9   0.020
 65N  plan-4  C2   0.020
 65N  plan-4  NAB  0.020
 65N  plan-4  H10  0.020
 65N  plan-4  H11  0.020

