# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 16:41:23 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
#
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
 LGQ  LGQ  6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine  ligand  40  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGQ
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
 LGQ  N1   N  NH1   0  -0.802  -1.0695  -0.7127  -0.3658
 LGQ  N3   N  NR15  0  -0.536   1.1107   1.9740  -0.2319
 LGQ  C4   C  CR16  0  -0.311  -2.9360   0.7315   0.3057
 LGQ  C5   C  CR6   0  -0.229  -5.1813  -0.1489   0.1459
 LGQ  C6   C  CR16  0  -0.264  -4.3016   0.8752   0.4760
 LGQ  C7   C  CR5   0   0.475  -0.0135   0.1652  -0.2808
 LGQ  C8   C  CR56  0  -0.307   1.3588  -0.2021  -0.1635
 LGQ  C10  C  CR6   0   0.491   2.1672  -1.3492  -0.0229
 LGQ  C13  C  CR16  0  -0.278   6.2632  -1.0521   0.2206
 LGQ  C15  C  CR16  0  -0.240   7.6467  -0.9778   0.2819
 LGQ  C17  C  CR16  0  -0.255   8.2854   0.2522   0.1925
 LGQ  C1   C  CR16  0  -0.358  -3.3076  -1.4921  -0.5356
 LGQ  C2   C  CR6   0   0.392  -2.4159  -0.4641  -0.2022
 LGQ  N2   N  N     0  -0.288  -0.1381   1.4678  -0.3215
 LGQ  C3   C  CR16  0  -0.264  -4.6676  -1.3366  -0.3666
 LGQ  N4   N  N     0  -0.506   3.4876  -1.1950   0.0428
 LGQ  N5   N  N     0  -0.490   3.3632   1.1755  -0.0752
 LGQ  N6   N  NH2   0  -0.826   1.6822  -2.5949   0.0312
 LGQ  C9   C  CR56  0   0.590   2.0432   1.0174  -0.1541
 LGQ  C11  C  CR6   0   0.411   4.0198   0.0303   0.0050
 LGQ  C12  C  CR6   0  -0.015   5.4981   0.1050   0.0715
 LGQ  C14  C  CR16  0  -0.282   6.1481   1.3371  -0.0159
 LGQ  C16  C  CR16  0  -0.240   7.5309   1.4094   0.0434
 LGQ  F1   F  F     0  -0.309  -7.3165  -1.1053   0.3971
 LGQ  F2   F  F     0  -0.313  -6.9590   0.7818   1.3719
 LGQ  F3   F  F     0  -0.319  -7.1819   0.6990  -0.7622
 LGQ  HN1  H  HNH1  0   0.411  -0.8513  -1.6041  -0.7802
 LGQ  H1   H  HNR5  0   0.418   1.2485   2.9716  -0.2394
 LGQ  H2   H  HCR6  0   0.284  -2.2847   1.5513   0.5639
 LGQ  H3   H  HCR6  0   0.272  -4.6682   1.8122   0.8748
 LGQ  H4   H  HCR6  0   0.254   5.7697  -2.0116   0.2915
 LGQ  H5   H  HCR6  0   0.258   8.2280  -1.8829   0.4011
 LGQ  H6   H  HCR6  0   0.260   9.3651   0.3093   0.2382
 LGQ  H7   H  HCR6  0   0.274  -2.9268  -2.4273  -0.9280
 LGQ  H8   H  HCR6  0   0.271  -5.3185  -2.1569  -0.6381
 LGQ  H9   H  HNH2  0   0.405   0.7108  -2.7708   0.2170
 LGQ  H10  H  HNH2  0   0.406   2.3187  -3.3436   0.2509
 LGQ  H11  H  HCR6  0   0.254   5.5645   2.2399  -0.1336
 LGQ  H12  H  HCR6  0   0.258   8.0213   2.3716  -0.0286
 LGQ  C18  C  CT    0   1.049  -6.6504   0.0515   0.2905

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
 LGQ  C17  C16  aromatic  1.389  0.020  1.389
 LGQ  C17  C15  aromatic  1.389  0.020  1.389
 LGQ  C16  C14  aromatic  1.386  0.020  1.386
 LGQ  C15  C13  aromatic  1.387  0.020  1.387
 LGQ  C14  C12  aromatic  1.396  0.020  1.396
 LGQ  C13  C12  aromatic  1.395  0.020  1.395
 LGQ  C12  C11  single    1.482  0.020  1.482
 LGQ  C11  N4   aromatic  1.336  0.020  1.336
 LGQ  C11  N5   aromatic  1.323  0.020  1.323
 LGQ  F1   C18  single    1.339  0.020  1.339
 LGQ  N4   C10  aromatic  1.331  0.020  1.331
 LGQ  F2   C18  single    1.341  0.020  1.341
 LGQ  N5   C9   aromatic  1.332  0.020  1.332
 LGQ  C3   C1   aromatic  1.379  0.020  1.379
 LGQ  C3   C5   aromatic  1.392  0.020  1.392
 LGQ  C18  C5   single    1.490  0.020  1.490
 LGQ  C18  F3   single    1.345  0.020  1.345
 LGQ  C10  N6   single    1.338  0.020  1.338
 LGQ  C10  C8   aromatic  1.410  0.020  1.410
 LGQ  C1   C2   aromatic  1.401  0.020  1.401
 LGQ  C9   C8   aromatic  1.398  0.020  1.398
 LGQ  C9   N3   aromatic  1.338  0.020  1.338
 LGQ  C5   C6   aromatic  1.390  0.020  1.390
 LGQ  C8   C7   aromatic  1.425  0.020  1.425
 LGQ  N3   N2   aromatic  1.350  0.020  1.350
 LGQ  C7   N2   aromatic  1.309  0.020  1.309
 LGQ  C7   N1   single    1.376  0.020  1.376
 LGQ  C2   N1   single    1.379  0.020  1.379
 LGQ  C2   C4   aromatic  1.399  0.020  1.399
 LGQ  C6   C4   aromatic  1.384  0.020  1.384
 LGQ  N1   HN1  single    0.860  0.020  1.020
 LGQ  N3   H1   single    0.860  0.020  1.020
 LGQ  C4   H2   single    0.930  0.020  1.080
 LGQ  C6   H3   single    0.930  0.020  1.080
 LGQ  C13  H4   single    0.930  0.020  1.080
 LGQ  C15  H5   single    0.930  0.020  1.080
 LGQ  C17  H6   single    0.930  0.020  1.080
 LGQ  C1   H7   single    0.930  0.020  1.080
 LGQ  C3   H8   single    0.930  0.020  1.080
 LGQ  N6   H9   single    0.890  0.020  1.040
 LGQ  N6   H10  single    0.890  0.020  1.040
 LGQ  C14  H11  single    0.930  0.020  1.080
 LGQ  C16  H12  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
 LGQ  HN1  N1   C2   114.84  3.000
 LGQ  HN1  N1   C7   115.08  3.000
 LGQ  C2   N1   C7   128.83  3.000
 LGQ  H1   N3   C9   127.82  3.000
 LGQ  H1   N3   N2   119.83  3.000
 LGQ  C9   N3   N2   112.35  3.000
 LGQ  H2   C4   C2   120.80  3.000
 LGQ  H2   C4   C6   119.18  3.000
 LGQ  C2   C4   C6   120.02  3.000
 LGQ  C18  C5   C3   120.97  3.000
 LGQ  C18  C5   C6   120.13  3.000
 LGQ  C3   C5   C6   118.85  3.000
 LGQ  H3   C6   C5   120.73  3.000
 LGQ  H3   C6   C4   118.00  3.000
 LGQ  C5   C6   C4   121.26  3.000
 LGQ  N2   C7   C8   110.52  3.000
 LGQ  N2   C7   N1   124.05  3.000
 LGQ  C8   C7   N1   125.42  3.000
 LGQ  C9   C8   C10  115.35  3.000
 LGQ  C9   C8   C7   104.30  3.000
 LGQ  C10  C8   C7   140.31  3.000
 LGQ  N6   C10  N4   117.74  3.000
 LGQ  N6   C10  C8   123.61  3.000
 LGQ  N4   C10  C8   118.64  3.000
 LGQ  H4   C13  C12  119.51  3.000
 LGQ  H4   C13  C15  120.00  3.000
 LGQ  C12  C13  C15  120.49  3.000
 LGQ  H5   C15  C17  120.04  3.000
 LGQ  H5   C15  C13  119.74  3.000
 LGQ  C17  C15  C13  120.22  3.000
 LGQ  H6   C17  C16  120.16  3.000
 LGQ  H6   C17  C15  120.19  3.000
 LGQ  C16  C17  C15  119.66  3.000
 LGQ  H7   C1   C3   119.23  3.000
 LGQ  H7   C1   C2   119.73  3.000
 LGQ  C3   C1   C2   121.04  3.000
 LGQ  C1   C2   C4   118.47  3.000
 LGQ  C4   C2   N1   124.06  3.000
 LGQ  C1   C2   N1   117.44  3.000
 LGQ  C7   N2   N3   106.43  3.000
 LGQ  H8   C3   C1   118.49  3.000
 LGQ  H8   C3   C5   121.16  3.000
 LGQ  C1   C3   C5   120.35  3.000
 LGQ  C11  N4   C10  119.99  3.000
 LGQ  C11  N5   C9   113.14  3.000
 LGQ  H10  N6   H9   116.15  3.000
 LGQ  H10  N6   C10  118.17  3.000
 LGQ  H9   N6   C10  121.40  3.000
 LGQ  N5   C9   C8   126.08  3.000
 LGQ  C8   C9   N3   106.38  3.000
 LGQ  N5   C9   N3   127.54  3.000
 LGQ  C12  C11  N5   117.03  3.000
 LGQ  N5   C11  N4   126.72  3.000
 LGQ  C12  C11  N4   116.25  3.000
 LGQ  C14  C12  C11  120.42  3.000
 LGQ  C11  C12  C13  120.68  3.000
 LGQ  C14  C12  C13  118.91  3.000
 LGQ  H11  C14  C16  119.97  3.000
 LGQ  H11  C14  C12  119.50  3.000
 LGQ  C16  C14  C12  120.53  3.000
 LGQ  H12  C16  C14  119.71  3.000
 LGQ  H12  C16  C17  120.10  3.000
 LGQ  C14  C16  C17  120.19  3.000
 LGQ  F3   C18  F2   106.14  3.000
 LGQ  F3   C18  F1   106.35  3.000
 LGQ  F2   C18  F1   106.97  3.000
 LGQ  F3   C18  C5   112.23  3.000
 LGQ  F2   C18  C5   112.24  3.000
 LGQ  F1   C18  C5   112.46  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
 LGQ  CONST_01  C11  N5   C9   N3    180.00   0.0  0
 LGQ  CONST_02  C10  C8   C9   N3    180.00   0.0  0
 LGQ  CONST_03  C7   C8   C9   N3      0.00   0.0  0
 LGQ  CONST_04  C8   C7   N2   N3      0.00   0.0  0
 LGQ  CONST_05  C3   C1   C2   C4      0.00   0.0  0
 LGQ  CONST_06  C3   C5   C6   C4      0.00   0.0  0
 LGQ  CONST_07  C2   C1   C3   C5      0.00   0.0  0
 LGQ  CONST_08  C2   C4   C6   C5      0.00   0.0  0
 LGQ  CONST_09  C1   C3   C5   C6      0.00   0.0  0
 LGQ  CONST_10  C1   C2   C4   C6      0.00   0.0  0
 LGQ  CONST_11  N4   C10  C8   C7    180.00   0.0  0
 LGQ  CONST_12  N5   C9   C8   C7    180.00   0.0  0
 LGQ  CONST_13  C9   N3   N2   C7      0.00   0.0  0
 LGQ  CONST_14  C11  N4   C10  C8      0.00   0.0  0
 LGQ  CONST_15  C11  N5   C9   C8      0.00   0.0  0
 LGQ  CONST_16  N2   N3   C9   C8      0.00   0.0  0
 LGQ  CONST_17  C12  C11  N4   C10   180.00   0.0  0
 LGQ  CONST_18  N5   C11  N4   C10     0.00   0.0  0
 LGQ  CONST_19  N5   C9   C8   C10     0.00   0.0  0
 LGQ  CONST_20  N2   C7   C8   C10   180.00   0.0  0
 LGQ  CONST_21  C16  C17  C15  C13     0.00   0.0  0
 LGQ  CONST_22  C16  C14  C12  C13     0.00   0.0  0
 LGQ  CONST_23  N4   C11  C12  C13     0.00   0.0  0
 LGQ  CONST_24  N5   C11  C12  C13   180.00   0.0  0
 LGQ  CONST_25  C14  C16  C17  C15     0.00   0.0  0
 LGQ  CONST_26  C14  C12  C13  C15     0.00   0.0  0
 LGQ  CONST_27  C11  C12  C13  C15   180.00   0.0  0
 LGQ  CONST_28  C12  C14  C16  C17     0.00   0.0  0
 LGQ  CONST_29  C12  C13  C15  C17     0.00   0.0  0
 LGQ  CONST_30  N5   C9   N3   N2    180.00   0.0  0
 LGQ  CONST_31  C9   C8   C7   N2      0.00   0.0  0
 LGQ  CONST_32  C14  C12  C11  N4    180.00   0.0  0
 LGQ  CONST_33  C9   N5   C11  N4      0.00   0.0  0
 LGQ  CONST_34  C9   C8   C10  N4      0.00   0.0  0
 LGQ  CONST_35  C14  C12  C11  N5      0.00   0.0  0
 LGQ  CONST_36  C12  C11  N5   C9    180.00   0.0  0
 LGQ  CONST_37  C16  C14  C12  C11   180.00   0.0  0
 LGQ  CONST_38  C10  C8   C7   N1      0.00   0.0  0
 LGQ  CONST_39  C9   C8   C7   N1    180.00   0.0  0
 LGQ  CONST_40  N3   N2   C7   N1    180.00   0.0  0
 LGQ  CONST_41  C3   C1   C2   N1    180.00   0.0  0
 LGQ  CONST_42  C6   C4   C2   N1    180.00   0.0  0
 LGQ  CONST_43  C18  C5   C6   C4    180.00   0.0  0
 LGQ  CONST_44  N6   C10  C8   C7      0.00   0.0  0
 LGQ  CONST_45  C18  C5   C3   C1    180.00   0.0  0
 LGQ  CONST_46  C11  N4   C10  N6    180.00   0.0  0
 LGQ  CONST_47  C9   C8   C10  N6    180.00   0.0  0
 LGQ  CONST_48  H7   C1   C2   C4    180.00   0.0  0
 LGQ  CONST_49  H2   C4   C6   C5    180.00   0.0  0
 LGQ  CONST_50  H8   C3   C5   C6    180.00   0.0  0
 LGQ  CONST_51  H1   N3   N2   C7    180.00   0.0  0
 LGQ  CONST_52  H6   C17  C15  C13   180.00   0.0  0
 LGQ  CONST_53  H11  C14  C12  C13   180.00   0.0  0
 LGQ  CONST_54  H12  C16  C17  C15   180.00   0.0  0
 LGQ  CONST_55  H4   C13  C15  C17   180.00   0.0  0
 LGQ  CONST_56  H3   C6   C4   C2    180.00   0.0  0
 LGQ  CONST_57  H5   C15  C13  C12   180.00   0.0  0
 LGQ  CONST_59  H10  N6   C10  C8    180.00   0.0  0
 LGQ  Var_01    C7   N1   C2   C4    -11.00  30.0  2
 LGQ  Var_02    C2   N1   C7   C8    165.04  30.0  2
 LGQ  Var_03    F1   C18  C5   C6   -157.93  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
 LGQ  plan-1  C13  0.020
 LGQ  plan-1  C15  0.020
 LGQ  plan-1  C17  0.020
 LGQ  plan-1  C11  0.020
 LGQ  plan-1  C12  0.020
 LGQ  plan-1  C14  0.020
 LGQ  plan-1  C16  0.020
 LGQ  plan-1  H4   0.020
 LGQ  plan-1  H5   0.020
 LGQ  plan-1  H6   0.020
 LGQ  plan-1  H11  0.020
 LGQ  plan-1  H12  0.020
 LGQ  plan-2  N1   0.020
 LGQ  plan-2  C4   0.020
 LGQ  plan-2  C5   0.020
 LGQ  plan-2  C6   0.020
 LGQ  plan-2  C1   0.020
 LGQ  plan-2  C2   0.020
 LGQ  plan-2  C3   0.020
 LGQ  plan-2  H2   0.020
 LGQ  plan-2  H3   0.020
 LGQ  plan-2  H7   0.020
 LGQ  plan-2  H8   0.020
 LGQ  plan-2  C18  0.020
 LGQ  plan-3  N1   0.020
 LGQ  plan-3  N3   0.020
 LGQ  plan-3  C7   0.020
 LGQ  plan-3  C8   0.020
 LGQ  plan-3  C10  0.020
 LGQ  plan-3  N2   0.020
 LGQ  plan-3  N4   0.020
 LGQ  plan-3  N5   0.020
 LGQ  plan-3  N6   0.020
 LGQ  plan-3  C9   0.020
 LGQ  plan-3  C11  0.020
 LGQ  plan-3  C12  0.020
 LGQ  plan-3  H1   0.020
 LGQ  plan-4  C10  0.020
 LGQ  plan-4  N6   0.020
 LGQ  plan-4  H9   0.020
 LGQ  plan-4  H10  0.020

