# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:41:09 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
#
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
 AJZ  AJZ  3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol  ligand  37  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AJZ
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
 AJZ  N1    N  N     0  -0.504  -0.1377  -0.5632   0.1083
 AJZ  C2    C  CR6   0   0.376  -1.1856   0.2607   0.0964
 AJZ  N3    N  N     0  -0.481  -1.1339   1.5755   0.1318
 AJZ  C4    C  CR56  0   0.311   0.0986   2.0997   0.1401
 AJZ  C5    C  CR56  0  -0.334   1.2609   1.3206   0.1551
 AJZ  C6    C  CR6   0   0.585   1.0988  -0.0868   0.1496
 AJZ  CAB   C  CR16  0  -0.229  -3.9119  -2.3327  -0.0987
 AJZ  CAC   C  CR15  0  -0.437   1.7103   3.7466   0.0265
 AJZ  CAD   C  CR16  0  -0.340  -5.0540  -1.5493  -0.0700
 AJZ  CAE   C  CR16  0  -0.317  -2.6492  -1.7602  -0.0407
 AJZ  CAF   C  CR15  0  -0.203   0.3830   3.5010   0.0820
 AJZ  CAG   C  CR16  0  -0.438  -3.6701   0.4184   0.0720
 AJZ  CAH   C  CH2   0  -0.189   3.0073  -3.0894  -0.6777
 AJZ  CAI   C  CH2   0  -0.180   4.4931  -1.5212   0.1683
 AJZ  CAJ   C  CH2   0  -0.322   1.8198  -2.3976  -0.0329
 AJZ  CAK   C  CH2   0  -0.336   3.3669  -0.7739   0.8548
 AJZ  OAN   O  O2    0  -0.481   4.2008  -2.8932   0.0467
 AJZ  SAO   S  S2    0   0.214   2.6711   2.3176   0.0528
 AJZ  CAP   C  CR6   0   0.392  -4.9307  -0.1636   0.0183
 AJZ  CAQ   C  CR6   0   0.002  -2.5242  -0.3752   0.0436
 AJZ  NAV   N  NT    0  -0.512   2.1188  -0.9817   0.1341
 AJZ  HOAA  H  HOH1  0   0.474  -5.8586   1.5055   0.1013
 AJZ  HAB   H  HCR6  0   0.259  -4.0099  -3.4084  -0.1659
 AJZ  HAC   H  HCR5  0   0.312   2.1999   4.7072  -0.0305
 AJZ  HAD   H  HCR6  0   0.266  -6.0367  -2.0022  -0.1161
 AJZ  HAE   H  HCR6  0   0.259  -1.7670  -2.3837  -0.0609
 AJZ  HAF   H  HCR5  0   0.279  -0.3819   4.2633   0.0721
 AJZ  HAG   H  HCR6  0   0.267  -3.5718   1.4959   0.1333
 AJZ  HAH   H  HCH2  0   0.247   2.8206  -4.1633  -0.7172
 AJZ  HAHA  H  HCH2  0   0.210   3.1189  -2.7268  -1.7090
 AJZ  HAI   H  HCH2  0   0.212   4.6789  -1.0727  -0.8175
 AJZ  HAIA  H  HCH2  0   0.248   5.4038  -1.4289   0.7609
 AJZ  HAJ   H  HCH2  0   0.274   0.9525  -2.5185  -0.6774
 AJZ  HAJA  H  HCH2  0   0.238   1.5818  -2.8578   0.9338
 AJZ  HAK   H  HCH2  0   0.254   3.2543  -1.1296   1.8864
 AJZ  HAKA  H  HCH2  0   0.261   3.6371   0.2766   0.9157
 AJZ  OAA   O  OH1   0  -0.634  -6.0645   0.5656   0.0455

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
 AJZ  N1   C2    aromatic  1.333  0.020  1.333
 AJZ  N1   C6    aromatic  1.326  0.020  1.326
 AJZ  C2   N3    aromatic  1.316  0.020  1.316
 AJZ  C2   CAQ   single    1.483  0.020  1.483
 AJZ  N3   C4    aromatic  1.339  0.020  1.339
 AJZ  C4   C5    aromatic  1.399  0.020  1.399
 AJZ  C4   CAF   aromatic  1.431  0.020  1.431
 AJZ  C5   C6    aromatic  1.417  0.020  1.417
 AJZ  C5   SAO   aromatic  1.730  0.020  1.730
 AJZ  C6   NAV   single    1.357  0.020  1.357
 AJZ  OAA  CAP   single    1.348  0.020  1.348
 AJZ  CAB  CAD   aromatic  1.385  0.020  1.385
 AJZ  CAB  CAE   aromatic  1.388  0.020  1.388
 AJZ  CAC  CAF   aromatic  1.351  0.020  1.351
 AJZ  CAC  SAO   aromatic  1.722  0.020  1.722
 AJZ  CAD  CAP   aromatic  1.394  0.020  1.394
 AJZ  CAE  CAQ   aromatic  1.393  0.020  1.393
 AJZ  CAG  CAP   aromatic  1.390  0.020  1.390
 AJZ  CAG  CAQ   aromatic  1.394  0.020  1.394
 AJZ  CAH  CAJ   single    1.518  0.020  1.518
 AJZ  CAH  OAN   single    1.410  0.020  1.410
 AJZ  CAI  CAK   single    1.516  0.020  1.516
 AJZ  CAI  OAN   single    1.408  0.020  1.408
 AJZ  CAJ  NAV   single    1.457  0.020  1.457
 AJZ  CAK  NAV   single    1.456  0.020  1.456
 AJZ  OAA  HOAA  single    0.850  0.020  0.980
 AJZ  CAB  HAB   single    0.930  0.020  1.080
 AJZ  CAC  HAC   single    0.930  0.020  1.080
 AJZ  CAD  HAD   single    0.930  0.020  1.080
 AJZ  CAE  HAE   single    0.930  0.020  1.080
 AJZ  CAF  HAF   single    0.930  0.020  1.080
 AJZ  CAG  HAG   single    0.930  0.020  1.080
 AJZ  CAH  HAH   single    0.970  0.020  1.090
 AJZ  CAH  HAHA  single    0.970  0.020  1.090
 AJZ  CAI  HAI   single    0.970  0.020  1.090
 AJZ  CAI  HAIA  single    0.970  0.020  1.090
 AJZ  CAJ  HAJ   single    0.970  0.020  1.090
 AJZ  CAJ  HAJA  single    0.970  0.020  1.090
 AJZ  CAK  HAK   single    0.970  0.020  1.090
 AJZ  CAK  HAKA  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
 AJZ  C6    N1   C2   120.75  3.000
 AJZ  CAQ   C2   N3   117.69  3.000
 AJZ  CAQ   C2   N1   116.41  3.000
 AJZ  N3    C2   N1   125.89  3.000
 AJZ  C4    N3   C2   115.29  3.000
 AJZ  CAF   C4   C5   112.37  3.000
 AJZ  CAF   C4   N3   124.46  3.000
 AJZ  C5    C4   N3   123.13  3.000
 AJZ  SAO   C5   C6   131.72  3.000
 AJZ  SAO   C5   C4   110.83  3.000
 AJZ  C6    C5   C4   117.26  3.000
 AJZ  NAV   C6   C5   124.69  3.000
 AJZ  NAV   C6   N1   117.62  3.000
 AJZ  C5    C6   N1   117.64  3.000
 AJZ  HAB   CAB  CAE  119.67  3.000
 AJZ  HAB   CAB  CAD  119.26  3.000
 AJZ  CAE   CAB  CAD  121.07  3.000
 AJZ  HAC   CAC  SAO  119.09  3.000
 AJZ  HAC   CAC  CAF  127.54  3.000
 AJZ  SAO   CAC  CAF  113.37  3.000
 AJZ  HAD   CAD  CAP  119.91  3.000
 AJZ  HAD   CAD  CAB  120.71  3.000
 AJZ  CAP   CAD  CAB  119.38  3.000
 AJZ  HAE   CAE  CAQ  120.10  3.000
 AJZ  HAE   CAE  CAB  120.27  3.000
 AJZ  CAQ   CAE  CAB  119.63  3.000
 AJZ  HAF   CAF  CAC  124.55  3.000
 AJZ  HAF   CAF  C4   123.42  3.000
 AJZ  CAC   CAF  C4   112.02  3.000
 AJZ  HAG   CAG  CAQ  119.51  3.000
 AJZ  HAG   CAG  CAP  120.07  3.000
 AJZ  CAQ   CAG  CAP  120.43  3.000
 AJZ  HAHA  CAH  HAH  107.96  3.000
 AJZ  HAHA  CAH  OAN  110.51  3.000
 AJZ  HAH   CAH  OAN  107.50  3.000
 AJZ  HAHA  CAH  CAJ  109.13  3.000
 AJZ  HAH   CAH  CAJ  109.28  3.000
 AJZ  OAN   CAH  CAJ  112.36  3.000
 AJZ  HAIA  CAI  HAI  108.16  3.000
 AJZ  HAIA  CAI  OAN  107.63  3.000
 AJZ  HAI   CAI  OAN  110.81  3.000
 AJZ  HAIA  CAI  CAK  109.43  3.000
 AJZ  HAI   CAI  CAK  109.31  3.000
 AJZ  OAN   CAI  CAK  111.42  3.000
 AJZ  HAJA  CAJ  HAJ  107.62  3.000
 AJZ  HAJA  CAJ  NAV  110.57  3.000
 AJZ  HAJ   CAJ  NAV  109.86  3.000
 AJZ  HAJA  CAJ  CAH  110.66  3.000
 AJZ  HAJ   CAJ  CAH  108.76  3.000
 AJZ  NAV   CAJ  CAH  109.34  3.000
 AJZ  HAKA  CAK  HAK  106.64  3.000
 AJZ  HAKA  CAK  NAV  112.27  3.000
 AJZ  HAK   CAK  NAV  109.34  3.000
 AJZ  HAKA  CAK  CAI  108.50  3.000
 AJZ  HAK   CAK  CAI  110.01  3.000
 AJZ  NAV   CAK  CAI  110.01  3.000
 AJZ  CAI   OAN  CAH  110.84  3.000
 AJZ  CAC   SAO  C5    91.39  3.000
 AJZ  CAG   CAP  CAD  119.94  3.000
 AJZ  CAG   CAP  OAA  122.38  3.000
 AJZ  CAD   CAP  OAA  117.68  3.000
 AJZ  CAG   CAQ  CAE  119.56  3.000
 AJZ  CAG   CAQ  C2   119.81  3.000
 AJZ  CAE   CAQ  C2   120.63  3.000
 AJZ  CAK   NAV  CAJ  111.80  3.000
 AJZ  CAK   NAV  C6   122.99  3.000
 AJZ  CAJ   NAV  C6   119.21  3.000
 AJZ  HOAA  OAA  CAP  110.42  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
 AJZ  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 AJZ  CONST_02  CAE  CAQ  C2   N1      0.00   0.0  0
 AJZ  CONST_03  CAG  CAQ  C2   N1    180.00   0.0  0
 AJZ  CONST_04  C4   C5   C6   N1      0.00   0.0  0
 AJZ  CONST_05  SAO  C5   C6   N1    180.00   0.0  0
 AJZ  CONST_06  C5   C6   N1   C2      0.00   0.0  0
 AJZ  CONST_07  C5   C4   N3   C2      0.00   0.0  0
 AJZ  CONST_08  CAF  C4   N3   C2    180.00   0.0  0
 AJZ  CONST_09  CAB  CAE  CAQ  C2    180.00   0.0  0
 AJZ  CONST_10  CAP  CAG  CAQ  C2    180.00   0.0  0
 AJZ  CONST_11  C6   N1   C2   N3      0.00   0.0  0
 AJZ  CONST_12  CAE  CAQ  C2   N3    180.00   0.0  0
 AJZ  CONST_13  CAG  CAQ  C2   N3      0.00   0.0  0
 AJZ  CONST_14  C6   C5   C4   N3      0.00   0.0  0
 AJZ  CONST_15  SAO  C5   C4   N3    180.00   0.0  0
 AJZ  CONST_16  CAC  CAF  C4   N3    180.00   0.0  0
 AJZ  CONST_17  CAQ  C2   N3   C4    180.00   0.0  0
 AJZ  CONST_18  CAC  SAO  C5   C4      0.00   0.0  0
 AJZ  CONST_19  SAO  CAC  CAF  C4      0.00   0.0  0
 AJZ  CONST_20  CAC  CAF  C4   C5      0.00   0.0  0
 AJZ  CONST_21  CAF  CAC  SAO  C5      0.00   0.0  0
 AJZ  CONST_22  CAQ  C2   N1   C6    180.00   0.0  0
 AJZ  CONST_23  CAF  C4   C5   C6    180.00   0.0  0
 AJZ  CONST_24  CAC  SAO  C5   C6    180.00   0.0  0
 AJZ  CONST_25  CAG  CAP  CAD  CAB     0.00   0.0  0
 AJZ  CONST_26  CAG  CAQ  CAE  CAB     0.00   0.0  0
 AJZ  CONST_27  CAQ  CAE  CAB  CAD     0.00   0.0  0
 AJZ  CONST_28  CAQ  CAG  CAP  CAD     0.00   0.0  0
 AJZ  CONST_29  CAP  CAD  CAB  CAE     0.00   0.0  0
 AJZ  CONST_30  CAP  CAG  CAQ  CAE     0.00   0.0  0
 AJZ  CONST_31  SAO  C5   C4   CAF     0.00   0.0  0
 AJZ  CONST_32  NAV  C6   N1   C2    180.00   0.0  0
 AJZ  CONST_33  NAV  C6   C5   C4    180.00   0.0  0
 AJZ  CONST_34  NAV  C6   C5   SAO     0.00   0.0  0
 AJZ  CONST_35  CAB  CAD  CAP  OAA   180.00   0.0  0
 AJZ  CONST_36  CAQ  CAG  CAP  OAA   180.00   0.0  0
 AJZ  CONST_37  HAE  CAE  CAQ  C2      0.00   0.0  0
 AJZ  CONST_38  HAG  CAG  CAQ  C2      0.00   0.0  0
 AJZ  CONST_39  HAF  CAF  C4   N3      0.00   0.0  0
 AJZ  CONST_40  HAC  CAC  CAF  C4    180.00   0.0  0
 AJZ  CONST_41  HAD  CAD  CAB  CAE   180.00   0.0  0
 AJZ  CONST_42  HAB  CAB  CAD  CAP   180.00   0.0  0
 AJZ  Var_01    CAJ  NAV  C6   N1      4.82  30.0  2
 AJZ  Var_02    CAH  CAJ  NAV  C6    152.69  30.0  1
 AJZ  Var_03    CAI  CAK  NAV  C6   -153.02  30.0  1
 AJZ  Var_04    CAK  CAI  OAN  CAH    58.27  30.0  1
 AJZ  Var_05    CAJ  CAH  OAN  CAI   -58.33  30.0  1
 AJZ  Var_06    NAV  CAJ  CAH  OAN    55.52  30.0  1
 AJZ  Var_07    NAV  CAK  CAI  OAN   -56.34  30.0  1

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
 AJZ  plan-1  C2   0.020
 AJZ  plan-1  CAB  0.020
 AJZ  plan-1  CAD  0.020
 AJZ  plan-1  CAE  0.020
 AJZ  plan-1  CAG  0.020
 AJZ  plan-1  CAP  0.020
 AJZ  plan-1  CAQ  0.020
 AJZ  plan-1  HAB  0.020
 AJZ  plan-1  HAD  0.020
 AJZ  plan-1  HAE  0.020
 AJZ  plan-1  HAG  0.020
 AJZ  plan-1  OAA  0.020
 AJZ  plan-2  N1   0.020
 AJZ  plan-2  C2   0.020
 AJZ  plan-2  N3   0.020
 AJZ  plan-2  C4   0.020
 AJZ  plan-2  C5   0.020
 AJZ  plan-2  C6   0.020
 AJZ  plan-2  CAC  0.020
 AJZ  plan-2  CAF  0.020
 AJZ  plan-2  SAO  0.020
 AJZ  plan-2  CAQ  0.020
 AJZ  plan-2  NAV  0.020
 AJZ  plan-2  HAC  0.020
 AJZ  plan-2  HAF  0.020

