# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:42:47 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC
#
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
 PFE  PFE  (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol  ligand  52  30  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PFE
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
 PFE  O51   O  OH1   0  -0.665   3.0771  -0.3870  -7.3023
 PFE  C47   C  CH2   0  -0.210   2.7734   0.0462  -6.0031
 PFE  C48   C  CR5   0   0.036   1.3064  -0.1329  -5.7964
 PFE  S45   S  S2    0   0.252   0.2722  -0.4228  -7.1456
 PFE  C43   C  CR15  0  -0.589  -1.0647  -0.4413  -6.0787
 PFE  N44   N  N     0  -0.409   0.7006  -0.0618  -4.6609
 PFE  C40   C  CR5   0   0.359  -0.6532  -0.2291  -4.7945
 PFE  C36   C  CR6   0   0.079  -1.5117  -0.1825  -3.6020
 PFE  C35   C  CR16  0  -0.374  -0.9146  -0.1453  -2.3411
 PFE  C33   C  CR16  0  -0.357  -2.9006  -0.1760  -3.7148
 PFE  C37   C  CR16  0  -0.222  -3.6786  -0.1377  -2.5688
 PFE  C34   C  CR16  0  -0.382  -3.0925  -0.1043  -1.3167
 PFE  C32   C  CR6   0   0.406  -1.6998  -0.1079  -1.1896
 PFE  N3    N  NH1   0  -0.793  -1.2068  -0.0610   0.1155
 PFE  C4    C  CR6   0   0.539   0.0570  -0.1424   0.5990
 PFE  N2    N  N     0  -0.484   1.0676  -0.2938  -0.2318
 PFE  C7    C  CR16  0   0.046   2.2977  -0.3825   0.2878
 PFE  C6    C  CR66  0  -0.017   0.2762  -0.0676   2.0141
 PFE  C9    C  CR16  0  -0.482  -0.7373   0.1076   2.9843
 PFE  C13   C  CR6   0   0.355  -0.4299   0.1622   4.3176
 PFE  O15   O  O2    0  -0.461  -1.3095   0.3249   5.3129
 PFE  C20   C  CH2   0  -0.197  -2.6853   0.4865   4.9875
 PFE  C21   C  CH3   0  -0.681  -3.4520   0.6816   6.2727
 PFE  C8    C  CR66  0   0.241   1.6142  -0.1793   2.4273
 PFE  N5    N  N     0  -0.462   2.6343  -0.3391   1.5440
 PFE  C18   C  CR16  0  -0.469   1.9221  -0.1248   3.8035
 PFE  C16   C  CR6   0   0.336   0.9332   0.0389   4.7379
 PFE  O17   O  O2    0  -0.454   1.1173   0.0990   6.0571
 PFE  C19   C  CH2   0  -0.195   2.4424  -0.0131   6.5688
 PFE  C26   C  CH3   0  -0.680   2.3717   0.0705   8.0739
 PFE  H51   H  HOH1  0   0.471   3.9055   0.0159  -7.5772
 PFE  H471  H  HCH2  0   0.249   3.0195   1.1037  -5.8511
 PFE  H472  H  HCH2  0   0.237   3.3085  -0.5203  -5.2318
 PFE  H431  H  HCR5  0   0.303  -2.0627  -0.6220  -6.4448
 PFE  H351  H  HCR6  0   0.290   0.1589  -0.1511  -2.2634
 PFE  H331  H  HCR6  0   0.249  -3.3809  -0.1917  -4.6841
 PFE  H371  H  HCR6  0   0.262  -4.7574  -0.1303  -2.6496
 PFE  H341  H  HCR6  0   0.271  -3.7178  -0.0749  -0.4322
 PFE  H31   H  HNH1  0   0.430  -1.9347   0.0184   0.8060
 PFE  H71   H  HCR6  0   0.248   3.0978  -0.5080  -0.4346
 PFE  H91   H  HCR6  0   0.282  -1.7716   0.2014   2.6846
 PFE  H201  H  HCH2  0   0.230  -2.8130   1.3515   4.3281
 PFE  H202  H  HCH2  0   0.230  -3.0490  -0.3963   4.4507
 PFE  H211  H  HCH3  0   0.240  -4.5100   0.8046   6.0438
 PFE  H212  H  HCH3  0   0.237  -3.3494  -0.1788   6.9335
 PFE  H213  H  HCH3  0   0.237  -3.1178   1.5728   6.8038
 PFE  H181  H  HCR6  0   0.287   2.9621  -0.2176   4.0852
 PFE  H191  H  HCH2  0   0.232   3.0651   0.7914   6.1651
 PFE  H192  H  HCH2  0   0.232   2.8827  -0.9648   6.2542
 PFE  H261  H  HCH3  0   0.240   3.3769  -0.0206   8.4842
 PFE  H262  H  HCH3  0   0.237   1.9603   1.0248   8.4019
 PFE  H263  H  HCH3  0   0.237   1.7655  -0.7341   8.4898

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
 PFE  O51  C47   single    1.403  0.020  1.403
 PFE  O51  H51   single    0.850  0.020  0.980
 PFE  C47  C48   single    1.492  0.020  1.492
 PFE  C47  H471  single    0.970  0.020  1.090
 PFE  C47  H472  single    0.970  0.020  1.090
 PFE  C48  S45   aromatic  1.725  0.020  1.725
 PFE  C48  N44   aromatic  1.289  0.020  1.289
 PFE  S45  C43   aromatic  1.710  0.020  1.710
 PFE  C43  C40   aromatic  1.365  0.020  1.365
 PFE  C43  H431  single    0.930  0.020  1.080
 PFE  N44  C40   aromatic  1.371  0.020  1.371
 PFE  C40  C36   single    1.470  0.020  1.470
 PFE  C36  C35   aromatic  1.396  0.020  1.396
 PFE  C36  C33   aromatic  1.393  0.020  1.393
 PFE  C35  C32   aromatic  1.394  0.020  1.394
 PFE  C35  H351  single    0.930  0.020  1.080
 PFE  C33  C37   aromatic  1.386  0.020  1.386
 PFE  C33  H331  single    0.930  0.020  1.080
 PFE  C37  C34   aromatic  1.383  0.020  1.383
 PFE  C37  H371  single    0.930  0.020  1.080
 PFE  C34  C32   aromatic  1.398  0.020  1.398
 PFE  C34  H341  single    0.930  0.020  1.080
 PFE  C32  N3    single    1.396  0.020  1.396
 PFE  N3   C4    single    1.356  0.020  1.356
 PFE  N3   H31   single    0.860  0.020  1.020
 PFE  C4   N2    aromatic  1.317  0.020  1.317
 PFE  C4   C6    aromatic  1.434  0.020  1.434
 PFE  N2   C7    aromatic  1.338  0.020  1.338
 PFE  C7   N5    aromatic  1.301  0.020  1.301
 PFE  C7   H71   single    0.930  0.020  1.080
 PFE  C6   C9    aromatic  1.414  0.020  1.414
 PFE  C6   C8    aromatic  1.405  0.020  1.405
 PFE  C9   C13   aromatic  1.369  0.020  1.369
 PFE  C9   H91   single    0.930  0.020  1.080
 PFE  C13  O15   single    1.338  0.020  1.338
 PFE  C13  C16   aromatic  1.432  0.020  1.432
 PFE  O15  C20   single    1.423  0.020  1.423
 PFE  C20  C21   single    1.509  0.020  1.509
 PFE  C20  H201  single    0.970  0.020  1.090
 PFE  C20  H202  single    0.970  0.020  1.090
 PFE  C21  H211  single    0.970  0.020  1.090
 PFE  C21  H212  single    0.970  0.020  1.090
 PFE  C21  H213  single    0.970  0.020  1.090
 PFE  C8   N5    aromatic  1.359  0.020  1.359
 PFE  C8   C18   aromatic  1.411  0.020  1.411
 PFE  C18  C16   aromatic  1.370  0.020  1.370
 PFE  C18  H181  single    0.930  0.020  1.080
 PFE  C16  O17   single    1.333  0.020  1.333
 PFE  O17  C19   single    1.425  0.020  1.425
 PFE  C19  C26   single    1.509  0.020  1.509
 PFE  C19  H191  single    0.970  0.020  1.090
 PFE  C19  H192  single    0.970  0.020  1.090
 PFE  C26  H261  single    0.970  0.020  1.090
 PFE  C26  H262  single    0.970  0.020  1.090
 PFE  C26  H263  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
 PFE  H51   O51  C47   108.78  3.000
 PFE  H472  C47  H471  106.93  3.000
 PFE  H472  C47  C48   108.68  3.000
 PFE  H471  C47  C48   108.50  3.000
 PFE  H472  C47  O51   112.72  3.000
 PFE  H471  C47  O51   112.19  3.000
 PFE  C48   C47  O51   107.70  3.000
 PFE  N44   C48  S45   114.62  3.000
 PFE  N44   C48  C47   125.27  3.000
 PFE  S45   C48  C47   120.09  3.000
 PFE  C43   S45  C48    89.00  3.000
 PFE  H431  C43  C40   128.64  3.000
 PFE  H431  C43  S45   120.89  3.000
 PFE  C40   C43  S45   110.45  3.000
 PFE  C40   N44  C48   111.81  3.000
 PFE  C36   C40  N44   119.59  3.000
 PFE  C36   C40  C43   126.30  3.000
 PFE  N44   C40  C43   114.11  3.000
 PFE  C33   C36  C35   119.97  3.000
 PFE  C33   C36  C40   121.10  3.000
 PFE  C35   C36  C40   118.93  3.000
 PFE  H351  C35  C32   120.15  3.000
 PFE  H351  C35  C36   119.46  3.000
 PFE  C32   C35  C36   120.39  3.000
 PFE  H331  C33  C37   119.48  3.000
 PFE  H331  C33  C36   121.00  3.000
 PFE  C37   C33  C36   119.52  3.000
 PFE  H371  C37  C34   119.35  3.000
 PFE  H371  C37  C33   119.88  3.000
 PFE  C34   C37  C33   120.77  3.000
 PFE  H341  C34  C32   120.04  3.000
 PFE  H341  C34  C37   119.68  3.000
 PFE  C32   C34  C37   120.29  3.000
 PFE  N3    C32  C34   115.89  3.000
 PFE  N3    C32  C35   125.04  3.000
 PFE  C34   C32  C35   119.07  3.000
 PFE  H31   N3   C4    115.74  3.000
 PFE  H31   N3   C32   112.88  3.000
 PFE  C4    N3   C32   131.35  3.000
 PFE  C6    C4   N2    120.74  3.000
 PFE  C6    C4   N3    119.43  3.000
 PFE  N2    C4   N3    119.82  3.000
 PFE  C7    N2   C4    117.90  3.000
 PFE  H71   C7   N5    117.11  3.000
 PFE  H71   C7   N2    115.27  3.000
 PFE  N5    C7   N2    127.62  3.000
 PFE  C8    C6   C9    119.39  3.000
 PFE  C8    C6   C4    115.58  3.000
 PFE  C9    C6   C4    125.03  3.000
 PFE  H91   C9   C13   118.77  3.000
 PFE  H91   C9   C6    120.42  3.000
 PFE  C13   C9   C6    120.80  3.000
 PFE  C16   C13  O15   114.70  3.000
 PFE  C16   C13  C9    119.75  3.000
 PFE  O15   C13  C9    125.55  3.000
 PFE  C20   O15  C13   118.63  3.000
 PFE  H202  C20  H201  107.62  3.000
 PFE  H202  C20  C21   110.66  3.000
 PFE  H201  C20  C21   110.57  3.000
 PFE  H202  C20  O15   109.98  3.000
 PFE  H201  C20  O15   109.88  3.000
 PFE  C21   C20  O15   108.12  3.000
 PFE  H213  C21  H212  108.74  3.000
 PFE  H213  C21  H211  107.93  3.000
 PFE  H212  C21  H211  107.94  3.000
 PFE  H213  C21  C20   111.40  3.000
 PFE  H212  C21  C20   111.50  3.000
 PFE  H211  C21  C20   109.21  3.000
 PFE  C18   C8   N5    118.34  3.000
 PFE  C18   C8   C6    119.45  3.000
 PFE  N5    C8   C6    122.22  3.000
 PFE  C8    N5   C7    115.93  3.000
 PFE  H181  C18  C16   121.77  3.000
 PFE  H181  C18  C8    117.43  3.000
 PFE  C16   C18  C8    120.80  3.000
 PFE  O17   C16  C18   125.48  3.000
 PFE  O17   C16  C13   114.71  3.000
 PFE  C18   C16  C13   119.81  3.000
 PFE  C19   O17  C16   118.70  3.000
 PFE  H192  C19  H191  107.71  3.000
 PFE  H192  C19  C26   110.71  3.000
 PFE  H191  C19  C26   110.72  3.000
 PFE  H192  C19  O17   109.83  3.000
 PFE  H191  C19  O17   109.80  3.000
 PFE  C26   C19  O17   108.07  3.000
 PFE  H263  C26  H262  108.76  3.000
 PFE  H263  C26  H261  107.92  3.000
 PFE  H262  C26  H261  107.94  3.000
 PFE  H263  C26  C19   111.46  3.000
 PFE  H262  C26  C19   111.50  3.000
 PFE  H261  C26  C19   109.14  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
 PFE  CONST_01  C40   C43  S45  C48     0.00   0.0  0
 PFE  CONST_02  C43   C40  N44  C48     0.00   0.0  0
 PFE  CONST_03  C36   C40  N44  C48   180.00   0.0  0
 PFE  CONST_04  C40   N44  C48  S45     0.00   0.0  0
 PFE  CONST_05  N44   C40  C43  S45     0.00   0.0  0
 PFE  CONST_06  C36   C40  C43  S45   180.00   0.0  0
 PFE  CONST_07  N44   C48  S45  C43     0.00   0.0  0
 PFE  CONST_08  C35   C36  C40  C43   180.00   0.0  0
 PFE  CONST_09  C33   C36  C40  C43     0.00   0.0  0
 PFE  CONST_10  C35   C36  C40  N44     0.00   0.0  0
 PFE  CONST_11  C33   C36  C40  N44   180.00   0.0  0
 PFE  CONST_12  C32   C35  C36  C40   180.00   0.0  0
 PFE  CONST_13  C37   C33  C36  C40   180.00   0.0  0
 PFE  CONST_14  C34   C32  C35  C36     0.00   0.0  0
 PFE  CONST_15  C34   C37  C33  C36     0.00   0.0  0
 PFE  CONST_16  C37   C33  C36  C35     0.00   0.0  0
 PFE  CONST_17  C37   C34  C32  C35     0.00   0.0  0
 PFE  CONST_18  C32   C35  C36  C33     0.00   0.0  0
 PFE  CONST_19  C32   C34  C37  C33     0.00   0.0  0
 PFE  CONST_20  N5    C7   N2   C4      0.00   0.0  0
 PFE  CONST_21  C13   C9   C6   C4    180.00   0.0  0
 PFE  CONST_22  N5    C8   C6   C4      0.00   0.0  0
 PFE  CONST_23  C18   C8   C6   C4    180.00   0.0  0
 PFE  CONST_24  C9    C6   C4   N2    180.00   0.0  0
 PFE  CONST_25  C8    C6   C4   N2      0.00   0.0  0
 PFE  CONST_26  C8    N5   C7   N2      0.00   0.0  0
 PFE  CONST_27  C6    C4   N2   C7      0.00   0.0  0
 PFE  CONST_28  C6    C8   N5   C7      0.00   0.0  0
 PFE  CONST_29  C18   C8   N5   C7    180.00   0.0  0
 PFE  CONST_30  C16   C13  C9   C6      0.00   0.0  0
 PFE  CONST_31  C16   C18  C8   C6      0.00   0.0  0
 PFE  CONST_32  N5    C8   C6   C9    180.00   0.0  0
 PFE  CONST_33  C18   C8   C6   C9      0.00   0.0  0
 PFE  CONST_34  C18   C16  C13  C9      0.00   0.0  0
 PFE  CONST_35  C8    C6   C9   C13     0.00   0.0  0
 PFE  CONST_36  C8    C18  C16  C13     0.00   0.0  0
 PFE  CONST_37  C16   C18  C8   N5    180.00   0.0  0
 PFE  CONST_38  C43   S45  C48  C47   180.00   0.0  0
 PFE  CONST_39  C40   N44  C48  C47   180.00   0.0  0
 PFE  CONST_40  N3    C32  C35  C36   180.00   0.0  0
 PFE  CONST_41  N3    C32  C34  C37   180.00   0.0  0
 PFE  CONST_42  C7    N2   C4   N3    180.00   0.0  0
 PFE  CONST_43  C9    C6   C4   N3      0.00   0.0  0
 PFE  CONST_44  C8    C6   C4   N3    180.00   0.0  0
 PFE  CONST_45  O15   C13  C9   C6    180.00   0.0  0
 PFE  CONST_46  O17   C16  C13  C9    180.00   0.0  0
 PFE  CONST_47  C18   C16  C13  O15   180.00   0.0  0
 PFE  CONST_48  O17   C16  C18  C8    180.00   0.0  0
 PFE  CONST_49  H431  C43  S45  C48   180.00   0.0  0
 PFE  CONST_50  H351  C35  C36  C40     0.00   0.0  0
 PFE  CONST_51  H331  C33  C36  C40     0.00   0.0  0
 PFE  CONST_52  H371  C37  C33  C36   180.00   0.0  0
 PFE  CONST_53  H341  C34  C32  C35   180.00   0.0  0
 PFE  CONST_54  H71   C7   N2   C4    180.00   0.0  0
 PFE  CONST_55  H91   C9   C6   C4      0.00   0.0  0
 PFE  CONST_56  H181  C18  C8   C6    180.00   0.0  0
 PFE  Var_01    C4    N3   C32  C35    -5.76  30.0  2
 PFE  Var_02    N2    C4   N3   C32    -0.03  30.0  2
 PFE  Var_03    S45   C48  C47  O51   -14.20  30.0  2
 PFE  Var_04    C16   C13  O15  C20   178.61  30.0  1
 PFE  Var_05    C21   C20  O15  C13  -178.71  30.0  3
 PFE  Var_06    C26   C19  O17  C16  -179.40  30.0  3
 PFE  Var_07    H211  C21  C20  O15  -179.85  30.0  3
 PFE  Var_08    H261  C26  C19  O17   179.60  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
 PFE  plan-1  C47   0.020
 PFE  plan-1  C48   0.020
 PFE  plan-1  S45   0.020
 PFE  plan-1  C43   0.020
 PFE  plan-1  N44   0.020
 PFE  plan-1  C40   0.020
 PFE  plan-1  C36   0.020
 PFE  plan-1  H431  0.020
 PFE  plan-2  C40   0.020
 PFE  plan-2  C36   0.020
 PFE  plan-2  C35   0.020
 PFE  plan-2  C33   0.020
 PFE  plan-2  C37   0.020
 PFE  plan-2  C34   0.020
 PFE  plan-2  C32   0.020
 PFE  plan-2  N3    0.020
 PFE  plan-2  H351  0.020
 PFE  plan-2  H331  0.020
 PFE  plan-2  H371  0.020
 PFE  plan-2  H341  0.020
 PFE  plan-3  N3    0.020
 PFE  plan-3  C4    0.020
 PFE  plan-3  N2    0.020
 PFE  plan-3  C7    0.020
 PFE  plan-3  C6    0.020
 PFE  plan-3  C9    0.020
 PFE  plan-3  C13   0.020
 PFE  plan-3  O15   0.020
 PFE  plan-3  C8    0.020
 PFE  plan-3  N5    0.020
 PFE  plan-3  C18   0.020
 PFE  plan-3  C16   0.020
 PFE  plan-3  O17   0.020
 PFE  plan-3  H71   0.020
 PFE  plan-3  H91   0.020
 PFE  plan-3  H181  0.020

