# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:23:00 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCO)c3
#
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
 2XZ  2XZ  2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol  ligand  55  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XZ
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
 2XZ  OAE  O  OH1   0  -0.669   5.3201  -4.3101   1.6165
 2XZ  CAK  C  CH2   0  -0.177   4.3990  -4.3726   0.5546
 2XZ  CAL  C  CH2   0  -0.211   3.7078  -3.0423   0.4123
 2XZ  OAS  O  O2    0  -0.464   4.6676  -2.0726   0.0313
 2XZ  CBA  C  CR6   0   0.355   4.2687  -0.7988  -0.1192
 2XZ  CAI  C  CR16  0  -0.440   2.9676  -0.3569   0.0074
 2XZ  CAZ  C  CR6   0   0.303   5.2949   0.1222  -0.4316
 2XZ  OAR  O  O2    0  -0.456   6.5253  -0.3980  -0.5399
 2XZ  CAB  C  CH3   0  -0.439   7.5957   0.4696  -0.8595
 2XZ  CAG  C  CR16  0  -0.368   4.9753   1.4595  -0.5990
 2XZ  CAF  C  CR16  0  -0.339   3.6614   1.8957  -0.4646
 2XZ  CAX  C  CR6   0   0.098   2.6491   0.9989  -0.1647
 2XZ  CBD  C  CR5   0   0.014   1.2581   1.4186  -0.0253
 2XZ  NAQ  N  N     0  -0.407   0.2760   0.6155   0.2395
 2XZ  SAU  S  S2    0   0.233   0.7619   3.0701  -0.2097
 2XZ  CBC  C  CR5   0  -0.245  -0.8723   2.6150   0.0869
 2XZ  CAM  C  CH2   0  -0.510  -1.9766   3.6173   0.1223
 2XZ  CAJ  C  CH2   0  -0.413  -2.1221   4.2898   1.4899
 2XZ  CAA  C  CH3   0  -0.667  -3.2316   5.3301   1.5020
 2XZ  CBB  C  CR5   0   0.344  -0.9183   1.2715   0.3155
 2XZ  CAN  C  CH2   0  -0.646  -2.1604   0.4972   0.6000
 2XZ  SAT  S  S2    0   0.041  -2.7628  -0.1746  -0.9818
 2XZ  C2   C  CR6   0   0.240  -4.1929  -1.0828  -0.4996
 2XZ  N3   N  N     0  -0.499  -4.7812  -1.6859  -1.5158
 2XZ  N1   N  N     0  -0.482  -4.5424  -1.0805   0.7672
 2XZ  C6   C  CR6   0   0.501  -5.6464  -1.7898   1.0703
 2XZ  NAC  N  NH2   0  -0.831  -5.9928  -1.8281   2.3726
 2XZ  C5   C  CR16  0  -0.499  -6.3664  -2.4696   0.0923
 2XZ  C4   C  CR6   0   0.492  -5.8876  -2.3866  -1.2166
 2XZ  NAD  N  NH2   0  -0.833  -6.5250  -2.9759  -2.2447
 2XZ  H1   H  HOH1  0   0.458   5.7705  -5.1574   1.6720
 2XZ  H2   H  HCH2  0   0.208   4.8826  -4.6342  -0.3951
 2XZ  H3   H  HCH2  0   0.210   3.6164  -5.1217   0.7290
 2XZ  H4   H  HCH2  0   0.233   2.9242  -3.1361  -0.3473
 2XZ  H5   H  HCH2  0   0.231   3.2271  -2.7592   1.3560
 2XZ  H6   H  HCR6  0   0.283   2.1678  -1.0476   0.2366
 2XZ  H7   H  HCH3  0   0.262   8.4904  -0.1466  -0.8956
 2XZ  H8   H  HCH3  0   0.232   7.4568   0.9468  -1.8327
 2XZ  H9   H  HCH3  0   0.231   7.7326   1.2446  -0.1013
 2XZ  H10  H  HCR6  0   0.289   5.7409   2.1862  -0.8333
 2XZ  H11  H  HCR6  0   0.255   3.4572   2.9505  -0.6021
 2XZ  H12  H  HCH2  0   0.259  -1.8134   4.3790  -0.6448
 2XZ  H13  H  HCH2  0   0.252  -2.9119   3.1194  -0.1467
 2XZ  H14  H  HCH2  0   0.228  -2.3158   3.5240   2.2455
 2XZ  H15  H  HCH2  0   0.226  -1.1722   4.7565   1.7633
 2XZ  H16  H  HCH3  0   0.234  -3.3152   5.8056   2.4794
 2XZ  H17  H  HCH3  0   0.222  -3.0427   6.1145   0.7673
 2XZ  H18  H  HCH3  0   0.222  -4.1989   4.8821   1.2685
 2XZ  H19  H  HCH2  0   0.300  -1.9505  -0.3237   1.2837
 2XZ  H20  H  HCH2  0   0.288  -2.9327   1.1213   1.0448
 2XZ  H21  H  HNH2  0   0.391  -5.5768  -1.1550   2.9933
 2XZ  H22  H  HNH2  0   0.399  -6.9027  -2.1673   2.6324
 2XZ  H23  H  HCR6  0   0.269  -7.2589  -3.0315   0.3336
 2XZ  H24  H  HNH2  0   0.400  -7.2523  -3.6466  -2.0702
 2XZ  H25  H  HNH2  0   0.392  -6.0622  -3.0288  -3.1356

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
 2XZ  SAU  CBC  aromatic  1.722  0.020  1.722
 2XZ  SAU  CBD  aromatic  1.734  0.020  1.734
 2XZ  CAM  CAJ  single    1.531  0.020  1.531
 2XZ  CAM  CBC  single    1.492  0.020  1.492
 2XZ  CAJ  CAA  single    1.521  0.020  1.521
 2XZ  CBC  CBB  aromatic  1.364  0.020  1.364
 2XZ  CAF  CAG  aromatic  1.391  0.020  1.391
 2XZ  CAF  CAX  aromatic  1.385  0.020  1.385
 2XZ  NAD  C4   single    1.346  0.020  1.346
 2XZ  CAG  CAZ  aromatic  1.385  0.020  1.385
 2XZ  CBD  CAX  single    1.460  0.020  1.460
 2XZ  CBD  NAQ  aromatic  1.296  0.020  1.296
 2XZ  C5   C4   aromatic  1.396  0.020  1.396
 2XZ  C5   C6   aromatic  1.392  0.020  1.392
 2XZ  C4   N3   aromatic  1.343  0.020  1.343
 2XZ  CAB  OAR  single    1.414  0.020  1.414
 2XZ  NAC  C6   single    1.348  0.020  1.348
 2XZ  CAX  CAI  aromatic  1.403  0.020  1.403
 2XZ  C6   N1   aromatic  1.347  0.020  1.347
 2XZ  N3   C2   aromatic  1.320  0.020  1.320
 2XZ  N1   C2   aromatic  1.314  0.020  1.314
 2XZ  CBB  NAQ  aromatic  1.365  0.020  1.365
 2XZ  CBB  CAN  single    1.491  0.020  1.491
 2XZ  C2   SAT  single    1.761  0.020  1.761
 2XZ  CAZ  OAR  single    1.340  0.020  1.340
 2XZ  CAZ  CBA  aromatic  1.414  0.020  1.414
 2XZ  SAT  CAN  single    1.821  0.020  1.821
 2XZ  CAI  CBA  aromatic  1.380  0.020  1.380
 2XZ  CBA  OAS  single    1.343  0.020  1.343
 2XZ  OAS  CAL  single    1.417  0.020  1.417
 2XZ  CAL  CAK  single    1.506  0.020  1.506
 2XZ  CAK  OAE  single    1.407  0.020  1.407
 2XZ  OAE  H1   single    0.850  0.020  0.980
 2XZ  CAK  H2   single    0.970  0.020  1.090
 2XZ  CAK  H3   single    0.970  0.020  1.090
 2XZ  CAL  H4   single    0.970  0.020  1.090
 2XZ  CAL  H5   single    0.970  0.020  1.090
 2XZ  CAI  H6   single    0.930  0.020  1.080
 2XZ  CAB  H7   single    0.970  0.020  1.090
 2XZ  CAB  H8   single    0.970  0.020  1.090
 2XZ  CAB  H9   single    0.970  0.020  1.090
 2XZ  CAG  H10  single    0.930  0.020  1.080
 2XZ  CAF  H11  single    0.930  0.020  1.080
 2XZ  CAM  H12  single    0.970  0.020  1.090
 2XZ  CAM  H13  single    0.970  0.020  1.090
 2XZ  CAJ  H14  single    0.970  0.020  1.090
 2XZ  CAJ  H15  single    0.970  0.020  1.090
 2XZ  CAA  H16  single    0.970  0.020  1.090
 2XZ  CAA  H17  single    0.970  0.020  1.090
 2XZ  CAA  H18  single    0.970  0.020  1.090
 2XZ  CAN  H19  single    0.970  0.020  1.090
 2XZ  CAN  H20  single    0.970  0.020  1.090
 2XZ  NAC  H21  single    0.890  0.020  1.040
 2XZ  NAC  H22  single    0.890  0.020  1.040
 2XZ  C5   H23  single    0.930  0.020  1.080
 2XZ  NAD  H24  single    0.890  0.020  1.040
 2XZ  NAD  H25  single    0.890  0.020  1.040

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
 2XZ  H1   OAE  CAK  108.12  3.000
 2XZ  H3   CAK  H2   106.81  3.000
 2XZ  H3   CAK  CAL  106.90  3.000
 2XZ  H2   CAK  CAL  109.33  3.000
 2XZ  H3   CAK  OAE  112.16  3.000
 2XZ  H2   CAK  OAE  112.04  3.000
 2XZ  CAL  CAK  OAE  109.42  3.000
 2XZ  H5   CAL  H4   107.78  3.000
 2XZ  H5   CAL  OAS  110.59  3.000
 2XZ  H4   CAL  OAS  110.91  3.000
 2XZ  H5   CAL  CAK  110.37  3.000
 2XZ  H4   CAL  CAK  108.56  3.000
 2XZ  OAS  CAL  CAK  108.61  3.000
 2XZ  CBA  OAS  CAL  118.56  3.000
 2XZ  CAZ  CBA  CAI  119.73  3.000
 2XZ  CAI  CBA  OAS  124.99  3.000
 2XZ  CAZ  CBA  OAS  115.28  3.000
 2XZ  H6   CAI  CAX  118.38  3.000
 2XZ  H6   CAI  CBA  120.82  3.000
 2XZ  CAX  CAI  CBA  120.80  3.000
 2XZ  CAG  CAZ  OAR  125.23  3.000
 2XZ  OAR  CAZ  CBA  115.55  3.000
 2XZ  CAG  CAZ  CBA  119.23  3.000
 2XZ  CAB  OAR  CAZ  118.35  3.000
 2XZ  H9   CAB  H8   108.91  3.000
 2XZ  H9   CAB  H7   108.78  3.000
 2XZ  H8   CAB  H7   108.82  3.000
 2XZ  H9   CAB  OAR  111.90  3.000
 2XZ  H8   CAB  OAR  111.89  3.000
 2XZ  H7   CAB  OAR  106.42  3.000
 2XZ  H10  CAG  CAF  118.62  3.000
 2XZ  H10  CAG  CAZ  120.78  3.000
 2XZ  CAF  CAG  CAZ  120.60  3.000
 2XZ  H11  CAF  CAX  121.34  3.000
 2XZ  H11  CAF  CAG  118.11  3.000
 2XZ  CAX  CAF  CAG  120.54  3.000
 2XZ  CBD  CAX  CAF  122.07  3.000
 2XZ  CBD  CAX  CAI  118.84  3.000
 2XZ  CAF  CAX  CAI  119.09  3.000
 2XZ  SAU  CBD  NAQ  113.27  3.000
 2XZ  NAQ  CBD  CAX  124.30  3.000
 2XZ  SAU  CBD  CAX  122.43  3.000
 2XZ  CBB  NAQ  CBD  112.13  3.000
 2XZ  CBC  SAU  CBD   90.09  3.000
 2XZ  CBB  CBC  CAM  129.27  3.000
 2XZ  CBB  CBC  SAU  108.74  3.000
 2XZ  CAM  CBC  SAU  121.94  3.000
 2XZ  H13  CAM  H12  105.81  3.000
 2XZ  H13  CAM  CAJ  109.79  3.000
 2XZ  H12  CAM  CAJ  109.56  3.000
 2XZ  H13  CAM  CBC  108.76  3.000
 2XZ  H12  CAM  CBC  109.93  3.000
 2XZ  CAJ  CAM  CBC  112.75  3.000
 2XZ  H15  CAJ  H14  106.27  3.000
 2XZ  H15  CAJ  CAA  109.87  3.000
 2XZ  H14  CAJ  CAA  110.14  3.000
 2XZ  H15  CAJ  CAM  109.17  3.000
 2XZ  H14  CAJ  CAM  109.06  3.000
 2XZ  CAA  CAJ  CAM  112.14  3.000
 2XZ  H18  CAA  H17  107.73  3.000
 2XZ  H18  CAA  H16  107.64  3.000
 2XZ  H17  CAA  H16  107.67  3.000
 2XZ  H18  CAA  CAJ  111.35  3.000
 2XZ  H17  CAA  CAJ  111.10  3.000
 2XZ  H16  CAA  CAJ  111.18  3.000
 2XZ  CAN  CBB  CBC  124.87  3.000
 2XZ  CAN  CBB  NAQ  119.34  3.000
 2XZ  CBC  CBB  NAQ  115.77  3.000
 2XZ  H20  CAN  H19  108.22  3.000
 2XZ  H20  CAN  SAT  109.38  3.000
 2XZ  H19  CAN  SAT  109.33  3.000
 2XZ  H20  CAN  CBB  111.81  3.000
 2XZ  H19  CAN  CBB  110.53  3.000
 2XZ  SAT  CAN  CBB  107.54  3.000
 2XZ  C2   SAT  CAN  102.77  3.000
 2XZ  N1   C2   N3   128.64  3.000
 2XZ  N1   C2   SAT  118.61  3.000
 2XZ  N3   C2   SAT  112.75  3.000
 2XZ  C4   N3   C2   115.71  3.000
 2XZ  C6   N1   C2   115.73  3.000
 2XZ  C5   C6   NAC  122.14  3.000
 2XZ  NAC  C6   N1   116.30  3.000
 2XZ  C5   C6   N1   121.54  3.000
 2XZ  H22  NAC  H21  116.15  3.000
 2XZ  H22  NAC  C6   119.46  3.000
 2XZ  H21  NAC  C6   118.09  3.000
 2XZ  H23  C5   C4   121.53  3.000
 2XZ  H23  C5   C6   121.58  3.000
 2XZ  C4   C5   C6   116.89  3.000
 2XZ  NAD  C4   C5   121.86  3.000
 2XZ  C5   C4   N3   121.49  3.000
 2XZ  NAD  C4   N3   116.64  3.000
 2XZ  H25  NAD  H24  116.87  3.000
 2XZ  H25  NAD  C4   118.82  3.000
 2XZ  H24  NAD  C4   120.18  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
 2XZ  CONST_01  CAF  CAG  CAZ  CBA     0.00   0.0  0
 2XZ  CONST_02  CAF  CAX  CAI  CBA     0.00   0.0  0
 2XZ  CONST_03  CBD  CAX  CAI  CBA   180.00   0.0  0
 2XZ  CONST_04  CAG  CAF  CAX  CAI     0.00   0.0  0
 2XZ  CONST_05  SAU  CBD  CAX  CAI   180.00   0.0  0
 2XZ  CONST_06  NAQ  CBD  CAX  CAI     0.00   0.0  0
 2XZ  CONST_07  CAG  CAZ  CBA  CAI     0.00   0.0  0
 2XZ  CONST_08  CAX  CAF  CAG  CAZ     0.00   0.0  0
 2XZ  CONST_09  CAX  CAI  CBA  CAZ     0.00   0.0  0
 2XZ  CONST_10  CBD  CAX  CAF  CAG   180.00   0.0  0
 2XZ  CONST_11  SAU  CBD  CAX  CAF     0.00   0.0  0
 2XZ  CONST_12  NAQ  CBD  CAX  CAF   180.00   0.0  0
 2XZ  CONST_13  CBC  SAU  CBD  CAX   180.00   0.0  0
 2XZ  CONST_14  CBB  NAQ  CBD  CAX   180.00   0.0  0
 2XZ  CONST_15  CBB  CBC  SAU  CBD     0.00   0.0  0
 2XZ  CONST_16  CBC  CBB  NAQ  CBD     0.00   0.0  0
 2XZ  CONST_17  CBC  SAU  CBD  NAQ     0.00   0.0  0
 2XZ  CONST_18  SAU  CBC  CBB  NAQ     0.00   0.0  0
 2XZ  CONST_19  CBB  NAQ  CBD  SAU     0.00   0.0  0
 2XZ  CONST_20  C5   C4   N3   C2      0.00   0.0  0
 2XZ  CONST_21  C5   C6   N1   C2      0.00   0.0  0
 2XZ  CONST_22  C6   C5   C4   N3      0.00   0.0  0
 2XZ  CONST_23  C6   N1   C2   N3      0.00   0.0  0
 2XZ  CONST_24  C4   C5   C6   N1      0.00   0.0  0
 2XZ  CONST_25  C4   N3   C2   N1      0.00   0.0  0
 2XZ  CONST_26  CAG  CAZ  CBA  OAS   180.00   0.0  0
 2XZ  CONST_27  CAX  CAI  CBA  OAS   180.00   0.0  0
 2XZ  CONST_28  OAR  CAZ  CBA  CAI   180.00   0.0  0
 2XZ  CONST_29  CAF  CAG  CAZ  OAR   180.00   0.0  0
 2XZ  CONST_30  CAM  CBC  SAU  CBD   180.00   0.0  0
 2XZ  CONST_31  CAN  CBB  NAQ  CBD   180.00   0.0  0
 2XZ  CONST_32  CAM  CBC  CBB  NAQ   180.00   0.0  0
 2XZ  CONST_33  CAN  CBB  CBC  SAU   180.00   0.0  0
 2XZ  CONST_34  C4   N3   C2   SAT   180.00   0.0  0
 2XZ  CONST_35  C6   N1   C2   SAT   180.00   0.0  0
 2XZ  CONST_36  NAD  C4   N3   C2    180.00   0.0  0
 2XZ  CONST_37  NAC  C6   N1   C2    180.00   0.0  0
 2XZ  CONST_38  NAD  C4   C5   C6    180.00   0.0  0
 2XZ  CONST_39  C4   C5   C6   NAC   180.00   0.0  0
 2XZ  CONST_40  H10  CAG  CAZ  CBA   180.00   0.0  0
 2XZ  CONST_41  H11  CAF  CAX  CAI   180.00   0.0  0
 2XZ  CONST_42  H6   CAI  CBA  CAZ   180.00   0.0  0
 2XZ  CONST_43  H23  C5   C4   N3    180.00   0.0  0
 2XZ  CONST_44  H24  NAD  C4   N3    180.00   0.0  0
 2XZ  CONST_45  H25  NAD  C4   N3      0.00   0.0  0
 2XZ  CONST_47  H22  NAC  C6   N1    180.00   0.0  0
 2XZ  Var_01    CAZ  CBA  OAS  CAL   176.83  30.0  3
 2XZ  Var_02    CAG  CAZ  OAR  CAB    -0.47  30.0  2
 2XZ  Var_03    SAT  CAN  CBB  NAQ   -84.21  30.0  2
 2XZ  Var_04    CAJ  CAM  CBC  SAU   -84.38  30.0  1
 2XZ  Var_05    N3   C2   SAT  CAN  -178.74  30.0  2
 2XZ  Var_06    CAA  CAJ  CAM  CBC   178.76  30.0  3
 2XZ  Var_07    H4   CAL  OAS  CBA    62.45  30.0  3
 2XZ  Var_08    H7   CAB  OAR  CAZ   179.89  30.0  3
 2XZ  Var_09    OAS  CAL  CAK  OAE    65.04  30.0  1
 2XZ  Var_10    H16  CAA  CAJ  CAM  -179.45  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
 2XZ  plan-1  CAX  0.020
 2XZ  plan-1  CBD  0.020
 2XZ  plan-1  NAQ  0.020
 2XZ  plan-1  SAU  0.020
 2XZ  plan-1  CBC  0.020
 2XZ  plan-1  CAM  0.020
 2XZ  plan-1  CBB  0.020
 2XZ  plan-1  CAN  0.020
 2XZ  plan-2  OAS  0.020
 2XZ  plan-2  CBA  0.020
 2XZ  plan-2  CAI  0.020
 2XZ  plan-2  CAZ  0.020
 2XZ  plan-2  OAR  0.020
 2XZ  plan-2  CAG  0.020
 2XZ  plan-2  CAF  0.020
 2XZ  plan-2  CAX  0.020
 2XZ  plan-2  CBD  0.020
 2XZ  plan-2  H6   0.020
 2XZ  plan-2  H10  0.020
 2XZ  plan-2  H11  0.020
 2XZ  plan-3  SAT  0.020
 2XZ  plan-3  C2   0.020
 2XZ  plan-3  N3   0.020
 2XZ  plan-3  N1   0.020
 2XZ  plan-3  C6   0.020
 2XZ  plan-3  NAC  0.020
 2XZ  plan-3  C5   0.020
 2XZ  plan-3  C4   0.020
 2XZ  plan-3  NAD  0.020
 2XZ  plan-3  H23  0.020
 2XZ  plan-4  C6   0.020
 2XZ  plan-4  NAC  0.020
 2XZ  plan-4  H21  0.020
 2XZ  plan-4  H22  0.020
 2XZ  plan-5  C4   0.020
 2XZ  plan-5  NAD  0.020
 2XZ  plan-5  H24  0.020
 2XZ  plan-5  H25  0.020

