# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:34:42 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c2
#
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
 IXF  IXF  N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine  ligand  43  23  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IXF
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
 IXF  CAA  C  CH3   0  -0.642  -6.7975   0.1245   0.6330
 IXF  CAV  C  CH1   0  -0.327  -5.7243  -0.9603   0.5428
 IXF  CAB  C  CH3   0  -0.644  -6.1431  -2.0615  -0.4309
 IXF  CAQ  C  CR6   0   0.165  -4.3798  -0.3796   0.1729
 IXF  CAG  C  CR16  0  -0.308  -4.1779   0.2675  -1.0463
 IXF  CAI  C  CR16  0  -0.283  -2.9418   0.7880  -1.3902
 IXF  CAF  C  CR16  0  -0.327  -3.2953  -0.4732   1.0392
 IXF  CAH  C  CR16  0  -0.271  -2.0566   0.0634   0.7140
 IXF  CAR  C  CR6   0   0.255  -1.8633   0.6939  -0.5118
 IXF  NAW  N  NT    0  -0.588  -0.6158   1.2495  -0.8766
 IXF  CAC  C  CH3   0  -0.560  -0.5526   2.6893  -1.0230
 IXF  CAS  C  CR6   0   0.270   0.5525   0.5724  -0.5573
 IXF  CAK  C  CR16  0  -0.305   1.7223   1.1997  -0.1786
 IXF  C5   C  CR66  0  -0.116   2.8701   0.4316   0.0613
 IXF  C6   C  CR6   0   0.480   4.1533   0.9617   0.4438
 IXF  NAE  N  NH2   0  -0.828   4.3450   2.2774   0.5797
 IXF  N1   N  N     0  -0.506   5.1689   0.1625   0.6864
 IXF  C2   C  CR6   0   0.527   4.9738  -1.1656   0.5555
 IXF  NAD  N  NH2   0  -0.820   6.0400  -1.9378   0.8677
 IXF  N3   N  N     0  -0.498   3.8624  -1.7687   0.1871
 IXF  C4   C  CR66  0   0.336   2.8082  -0.9677  -0.0579
 IXF  NAL  N  N     0  -0.415   1.6629  -1.5697  -0.4415
 IXF  CAJ  C  CR16  0  -0.105   0.6096  -0.8381  -0.6851
 IXF  H1   H  HCH3  0   0.218  -6.9764   0.5898  -0.3385
 IXF  H2   H  HCH3  0   0.230  -7.7444  -0.2983   0.9726
 IXF  H3   H  HCH3  0   0.231  -6.5127   0.9113   1.3324
 IXF  H4   H  HCH1  0   0.239  -5.6217  -1.4124   1.5344
 IXF  H5   H  HCH3  0   0.218  -6.2893  -1.6661  -1.4382
 IXF  H6   H  HCH3  0   0.231  -5.3922  -2.8503  -0.4882
 IXF  H7   H  HCH3  0   0.230  -7.0845  -2.5162  -0.1176
 IXF  H8   H  HCR6  0   0.246  -4.9914   0.3569  -1.7568
 IXF  H9   H  HCR6  0   0.259  -2.8098   1.2658  -2.3537
 IXF  H10  H  HCR6  0   0.248  -3.4191  -0.9642   1.9978
 IXF  H11  H  HCR6  0   0.263  -1.2404  -0.0108   1.4223
 IXF  H12  H  HCH3  0   0.232  -0.3705   3.2044  -0.0728
 IXF  H13  H  HCH3  0   0.248   0.2385   2.9652  -1.7210
 IXF  H14  H  HCH3  0   0.268  -1.4936   3.0555  -1.4245
 IXF  H15  H  HCR6  0   0.272   1.7485   2.2748  -0.0617
 IXF  H16  H  HNH2  0   0.416   3.6643   2.9559   0.2907
 IXF  H17  H  HNH2  0   0.404   5.2680   2.6179   0.7893
 IXF  H18  H  HNH2  0   0.390   6.9446  -1.5011   0.9103
 IXF  H19  H  HNH2  0   0.389   6.0229  -2.9021   0.5835
 IXF  H20  H  HCR6  0   0.276  -0.2788  -1.3715  -1.0106

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
 IXF  CAB  CAV  single    1.529  0.020  1.529
 IXF  CAA  CAV  single    1.529  0.020  1.529
 IXF  CAV  CAQ  single    1.511  0.020  1.511
 IXF  CAQ  CAF  aromatic  1.391  0.020  1.391
 IXF  CAQ  CAG  aromatic  1.395  0.020  1.395
 IXF  CAF  CAH  aromatic  1.389  0.020  1.389
 IXF  CAG  CAI  aromatic  1.385  0.020  1.385
 IXF  CAH  CAR  aromatic  1.392  0.020  1.392
 IXF  NAL  CAJ  aromatic  1.305  0.020  1.305
 IXF  NAL  C4   aromatic  1.349  0.020  1.349
 IXF  CAI  CAR  aromatic  1.394  0.020  1.394
 IXF  CAJ  CAS  aromatic  1.417  0.020  1.417
 IXF  CAR  NAW  single    1.414  0.020  1.414
 IXF  N3   C4   aromatic  1.346  0.020  1.346
 IXF  N3   C2   aromatic  1.317  0.020  1.317
 IXF  C4   C5   aromatic  1.406  0.020  1.406
 IXF  NAD  C2   single    1.353  0.020  1.353
 IXF  C2   N1   aromatic  1.349  0.020  1.349
 IXF  CAS  NAW  single    1.388  0.020  1.388
 IXF  CAS  CAK  aromatic  1.380  0.020  1.380
 IXF  NAW  CAC  single    1.449  0.020  1.449
 IXF  C5   CAK  aromatic  1.402  0.020  1.402
 IXF  C5   C6   aromatic  1.440  0.020  1.440
 IXF  N1   C6   aromatic  1.315  0.020  1.315
 IXF  C6   NAE  single    1.336  0.020  1.336
 IXF  CAA  H1   single    0.970  0.020  1.090
 IXF  CAA  H2   single    0.970  0.020  1.090
 IXF  CAA  H3   single    0.970  0.020  1.090
 IXF  CAV  H4   single    0.970  0.020  1.090
 IXF  CAB  H5   single    0.970  0.020  1.090
 IXF  CAB  H6   single    0.970  0.020  1.090
 IXF  CAB  H7   single    0.970  0.020  1.090
 IXF  CAG  H8   single    0.930  0.020  1.080
 IXF  CAI  H9   single    0.930  0.020  1.080
 IXF  CAF  H10  single    0.930  0.020  1.080
 IXF  CAH  H11  single    0.930  0.020  1.080
 IXF  CAC  H12  single    0.970  0.020  1.090
 IXF  CAC  H13  single    0.970  0.020  1.090
 IXF  CAC  H14  single    0.970  0.020  1.090
 IXF  CAK  H15  single    0.930  0.020  1.080
 IXF  NAE  H16  single    0.860  0.020  1.020
 IXF  NAE  H17  single    0.860  0.020  1.020
 IXF  NAD  H18  single    0.890  0.020  1.040
 IXF  NAD  H19  single    0.890  0.020  1.040
 IXF  CAJ  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
 IXF  H3   CAA  H2   107.85  3.000
 IXF  H3   CAA  H1   107.82  3.000
 IXF  H2   CAA  H1   107.45  3.000
 IXF  H3   CAA  CAV  111.49  3.000
 IXF  H2   CAA  CAV  110.65  3.000
 IXF  H1   CAA  CAV  111.40  3.000
 IXF  H4   CAV  CAQ  107.29  3.000
 IXF  H4   CAV  CAB  107.77  3.000
 IXF  CAQ  CAV  CAB  111.40  3.000
 IXF  H4   CAV  CAA  107.79  3.000
 IXF  CAQ  CAV  CAA  111.50  3.000
 IXF  CAB  CAV  CAA  110.89  3.000
 IXF  H7   CAB  H6   107.92  3.000
 IXF  H7   CAB  H5   107.47  3.000
 IXF  H6   CAB  H5   107.80  3.000
 IXF  H7   CAB  CAV  110.71  3.000
 IXF  H6   CAB  CAV  111.47  3.000
 IXF  H5   CAB  CAV  111.31  3.000
 IXF  CAF  CAQ  CAG  117.55  3.000
 IXF  CAG  CAQ  CAV  121.41  3.000
 IXF  CAF  CAQ  CAV  121.03  3.000
 IXF  H8   CAG  CAI  118.44  3.000
 IXF  H8   CAG  CAQ  120.17  3.000
 IXF  CAI  CAG  CAQ  121.38  3.000
 IXF  H9   CAI  CAR  119.73  3.000
 IXF  H9   CAI  CAG  119.69  3.000
 IXF  CAR  CAI  CAG  120.58  3.000
 IXF  H10  CAF  CAH  118.94  3.000
 IXF  H10  CAF  CAQ  119.47  3.000
 IXF  CAH  CAF  CAQ  121.58  3.000
 IXF  H11  CAH  CAR  120.15  3.000
 IXF  H11  CAH  CAF  119.51  3.000
 IXF  CAR  CAH  CAF  120.34  3.000
 IXF  NAW  CAR  CAH  121.86  3.000
 IXF  NAW  CAR  CAI  119.58  3.000
 IXF  CAH  CAR  CAI  118.56  3.000
 IXF  CAS  NAW  CAC  118.13  3.000
 IXF  CAC  NAW  CAR  117.09  3.000
 IXF  CAS  NAW  CAR  119.46  3.000
 IXF  H14  CAC  H13  107.85  3.000
 IXF  H14  CAC  H12  107.81  3.000
 IXF  H13  CAC  H12  108.39  3.000
 IXF  H14  CAC  NAW  109.55  3.000
 IXF  H13  CAC  NAW  110.35  3.000
 IXF  H12  CAC  NAW  112.75  3.000
 IXF  CAJ  CAS  CAK  116.28  3.000
 IXF  CAK  CAS  NAW  123.71  3.000
 IXF  CAJ  CAS  NAW  119.92  3.000
 IXF  H15  CAK  C5   120.41  3.000
 IXF  H15  CAK  CAS  120.12  3.000
 IXF  C5   CAK  CAS  119.47  3.000
 IXF  C4   C5   C6   115.35  3.000
 IXF  C6   C5   CAK  124.99  3.000
 IXF  C4   C5   CAK  119.66  3.000
 IXF  N1   C6   NAE  117.95  3.000
 IXF  NAE  C6   C5   121.14  3.000
 IXF  N1   C6   C5   120.90  3.000
 IXF  H17  NAE  H16  116.97  3.000
 IXF  H17  NAE  C6   119.08  3.000
 IXF  H16  NAE  C6   122.61  3.000
 IXF  C2   N1   C6   117.96  3.000
 IXF  N3   C2   NAD  117.92  3.000
 IXF  NAD  C2   N1   115.19  3.000
 IXF  N3   C2   N1   126.88  3.000
 IXF  H19  NAD  H18  116.35  3.000
 IXF  H19  NAD  C2   117.95  3.000
 IXF  H18  NAD  C2   118.09  3.000
 IXF  C4   N3   C2   116.05  3.000
 IXF  NAL  C4   N3   116.79  3.000
 IXF  N3   C4   C5   122.84  3.000
 IXF  NAL  C4   C5   120.37  3.000
 IXF  CAJ  NAL  C4   119.20  3.000
 IXF  H20  CAJ  NAL  116.15  3.000
 IXF  H20  CAJ  CAS  118.87  3.000
 IXF  NAL  CAJ  CAS  124.99  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
 IXF  CONST_01  CAR  CAH  CAF  CAQ     0.00   0.0  0
 IXF  CONST_02  CAR  CAI  CAG  CAQ     0.00   0.0  0
 IXF  CONST_03  CAH  CAF  CAQ  CAG     0.00   0.0  0
 IXF  CONST_04  CAH  CAR  CAI  CAG     0.00   0.0  0
 IXF  CONST_05  CAF  CAQ  CAG  CAI     0.00   0.0  0
 IXF  CONST_06  CAF  CAH  CAR  CAI     0.00   0.0  0
 IXF  CONST_07  C4   NAL  CAJ  CAS     0.00   0.0  0
 IXF  CONST_08  C4   C5   CAK  CAS     0.00   0.0  0
 IXF  CONST_09  C6   C5   CAK  CAS   180.00   0.0  0
 IXF  CONST_10  NAL  CAJ  CAS  CAK     0.00   0.0  0
 IXF  CONST_11  NAL  C4   C5   CAK     0.00   0.0  0
 IXF  CONST_12  N3   C4   C5   CAK   180.00   0.0  0
 IXF  CONST_13  N1   C6   C5   CAK   180.00   0.0  0
 IXF  CONST_14  CAJ  NAL  C4   C5      0.00   0.0  0
 IXF  CONST_15  C2   N3   C4   C5      0.00   0.0  0
 IXF  CONST_16  CAJ  CAS  CAK  C5      0.00   0.0  0
 IXF  CONST_17  C2   N1   C6   C5      0.00   0.0  0
 IXF  CONST_18  NAL  C4   C5   C6    180.00   0.0  0
 IXF  CONST_19  N3   C4   C5   C6      0.00   0.0  0
 IXF  CONST_20  N3   C2   N1   C6      0.00   0.0  0
 IXF  CONST_21  C4   N3   C2   N1      0.00   0.0  0
 IXF  CONST_22  C4   C5   C6   N1      0.00   0.0  0
 IXF  CONST_23  NAL  C4   N3   C2    180.00   0.0  0
 IXF  CONST_24  CAJ  NAL  C4   N3    180.00   0.0  0
 IXF  CONST_25  CAH  CAF  CAQ  CAV   180.00   0.0  0
 IXF  CONST_26  CAI  CAG  CAQ  CAV   180.00   0.0  0
 IXF  CONST_27  NAW  CAR  CAI  CAG   180.00   0.0  0
 IXF  CONST_28  NAW  CAR  CAH  CAF   180.00   0.0  0
 IXF  CONST_29  NAL  CAJ  CAS  NAW   180.00   0.0  0
 IXF  CONST_30  C5   CAK  CAS  NAW   180.00   0.0  0
 IXF  CONST_31  NAE  C6   C5   CAK     0.00   0.0  0
 IXF  CONST_32  NAD  C2   N1   C6    180.00   0.0  0
 IXF  CONST_33  C4   C5   C6   NAE   180.00   0.0  0
 IXF  CONST_34  C2   N1   C6   NAE   180.00   0.0  0
 IXF  CONST_35  C4   N3   C2   NAD   180.00   0.0  0
 IXF  CONST_36  H11  CAH  CAF  CAQ   180.00   0.0  0
 IXF  CONST_37  H9   CAI  CAG  CAQ   180.00   0.0  0
 IXF  CONST_38  H10  CAF  CAQ  CAG   180.00   0.0  0
 IXF  CONST_39  H8   CAG  CAQ  CAF   180.00   0.0  0
 IXF  CONST_40  H20  CAJ  CAS  CAK   180.00   0.0  0
 IXF  CONST_41  H15  CAK  C5   C6      0.00   0.0  0
 IXF  CONST_42  H16  NAE  C6   C5      0.00   0.0  0
 IXF  CONST_43  H17  NAE  C6   C5    180.00   0.0  0
 IXF  CONST_45  H19  NAD  C2   N1    180.00   0.0  0
 IXF  Var_01    CAS  NAW  CAR  CAI  -140.76  30.0  2
 IXF  Var_02    CAJ  CAS  NAW  CAR    40.04  30.0  2
 IXF  Var_03    CAF  CAQ  CAV  CAA   117.60  30.0  2
 IXF  Var_04    H5   CAB  CAV  CAQ   -64.12  30.0  3
 IXF  Var_05    H1   CAA  CAV  CAQ    64.74  30.0  3
 IXF  Var_06    H12  CAC  NAW  CAR    85.22  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
 IXF  plan-1  CAV  0.020
 IXF  plan-1  CAQ  0.020
 IXF  plan-1  CAG  0.020
 IXF  plan-1  CAI  0.020
 IXF  plan-1  CAF  0.020
 IXF  plan-1  CAH  0.020
 IXF  plan-1  CAR  0.020
 IXF  plan-1  NAW  0.020
 IXF  plan-1  H8   0.020
 IXF  plan-1  H9   0.020
 IXF  plan-1  H10  0.020
 IXF  plan-1  H11  0.020
 IXF  plan-2  NAW  0.020
 IXF  plan-2  CAS  0.020
 IXF  plan-2  CAK  0.020
 IXF  plan-2  C5   0.020
 IXF  plan-2  C6   0.020
 IXF  plan-2  NAE  0.020
 IXF  plan-2  N1   0.020
 IXF  plan-2  C2   0.020
 IXF  plan-2  NAD  0.020
 IXF  plan-2  N3   0.020
 IXF  plan-2  C4   0.020
 IXF  plan-2  NAL  0.020
 IXF  plan-2  CAJ  0.020
 IXF  plan-2  H15  0.020
 IXF  plan-2  H20  0.020
 IXF  plan-3  C6   0.020
 IXF  plan-3  NAE  0.020
 IXF  plan-3  H16  0.020
 IXF  plan-3  H17  0.020
 IXF  plan-4  C2   0.020
 IXF  plan-4  NAD  0.020
 IXF  plan-4  H18  0.020
 IXF  plan-4  H19  0.020

