# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:44:34 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)c2nc(nc3ccsc23)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
 36I  36I  4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine  ligand  36  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_36I
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
 36I  N1    N  N     0  -0.480  -1.3515   1.7076  -0.0738
 36I  C2    C  CR6   0   0.371  -1.4798   0.3975  -0.0622
 36I  N3    N  N     0  -0.506  -0.4804  -0.4840  -0.1010
 36I  C4    C  CR6   0   0.587   0.7813  -0.0772  -0.1477
 36I  C5    C  CR56  0  -0.335   1.0239   1.3192  -0.1291
 36I  C6    C  CR56  0   0.310  -0.0933   2.1606  -0.0871
 36I  CAA   C  CR15  0  -0.203   0.2628   3.5433  -0.0089
 36I  CAE   C  CR6   0  -0.011  -2.8531  -0.1554  -0.0056
 36I  CAF   C  CR16  0  -0.286  -3.9565   0.6988   0.0194
 36I  CAG   C  CR16  0  -0.240  -5.2431   0.1869   0.0790
 36I  CAH   C  CR15  0  -0.437   1.6021   3.7174   0.0351
 36I  SAI   S  S2    0   0.211   2.4859   2.2401  -0.0278
 36I  CAM   C  CR16  0  -0.289  -3.0684  -1.5333   0.0283
 36I  CAN   C  CR16  0  -0.240  -4.3565  -2.0441   0.0897
 36I  CAO   C  CR16  0  -0.257  -5.4488  -1.1868   0.1152
 36I  CAP   C  CH2   0  -0.323   1.3751  -2.4302  -0.0204
 36I  NAQ   N  NT    0  -0.512   1.7473  -1.0293  -0.1606
 36I  CAR   C  CH2   0  -0.336   3.0147  -0.8733  -0.8588
 36I  CAS   C  CH2   0  -0.189   2.5160  -3.1899   0.6324
 36I  OAT   O  O2    0  -0.480   3.7281  -3.0436  -0.0723
 36I  CAU   C  CH2   0  -0.180   4.0915  -1.6869  -0.1669
 36I  HAA   H  HCR5  0   0.279  -0.4609   4.3441   0.0232
 36I  HAF   H  HCR6  0   0.253  -3.8031   1.7688  -0.0062
 36I  HAG   H  HCR6  0   0.258  -6.0875   0.8635   0.0976
 36I  HAH   H  HCR5  0   0.312   2.1433   4.6490   0.1039
 36I  HAM   H  HCR6  0   0.262  -2.2227  -2.2069   0.0080
 36I  HAN   H  HCR6  0   0.257  -4.5065  -3.1155   0.1170
 36I  HAO   H  HCR6  0   0.259  -6.4540  -1.5856   0.1635
 36I  HAPA  H  HCH2  0   0.238   1.1338  -2.8637  -0.9986
 36I  HAR   H  HCH2  0   0.254   2.9008  -1.2092  -1.8969
 36I  HARA  H  HCH2  0   0.261   3.3368   0.1632  -0.9010
 36I  HAS   H  HCH2  0   0.210   2.6302  -2.8459   1.6700
 36I  HASA  H  HCH2  0   0.247   2.2755  -4.2535   0.6552
 36I  HAU   H  HCH2  0   0.248   5.0157  -1.6320  -0.7431
 36I  HAUA  H  HCH2  0   0.212   4.2828  -1.2629   0.8287
 36I  HAP   H  HCH2  0   0.275   0.4898  -2.5159   0.6045

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
 36I  N1   C2    aromatic  1.316  0.020  1.316
 36I  N1   C6    aromatic  1.337  0.020  1.337
 36I  C2   N3    aromatic  1.333  0.020  1.333
 36I  C2   CAE   single    1.482  0.020  1.482
 36I  N3   C4    aromatic  1.327  0.020  1.327
 36I  C4   C5    aromatic  1.417  0.020  1.417
 36I  C4   NAQ   single    1.356  0.020  1.356
 36I  C5   C6    aromatic  1.399  0.020  1.399
 36I  C5   SAI   aromatic  1.731  0.020  1.731
 36I  C6   CAA   aromatic  1.430  0.020  1.430
 36I  CAA  CAH   aromatic  1.351  0.020  1.351
 36I  CAE  CAF   aromatic  1.396  0.020  1.396
 36I  CAE  CAM   aromatic  1.395  0.020  1.395
 36I  CAF  CAG   aromatic  1.386  0.020  1.386
 36I  CAG  CAO   aromatic  1.389  0.020  1.389
 36I  CAH  SAI   aromatic  1.723  0.020  1.723
 36I  CAM  CAN   aromatic  1.387  0.020  1.387
 36I  CAN  CAO   aromatic  1.389  0.020  1.389
 36I  CAP  NAQ   single    1.456  0.020  1.456
 36I  CAP  CAS   single    1.518  0.020  1.518
 36I  NAQ  CAR   single    1.455  0.020  1.455
 36I  CAR  CAU   single    1.517  0.020  1.517
 36I  CAS  OAT   single    1.410  0.020  1.410
 36I  OAT  CAU   single    1.408  0.020  1.408
 36I  CAA  HAA   single    0.930  0.020  1.080
 36I  CAF  HAF   single    0.930  0.020  1.080
 36I  CAG  HAG   single    0.930  0.020  1.080
 36I  CAH  HAH   single    0.930  0.020  1.080
 36I  CAM  HAM   single    0.930  0.020  1.080
 36I  CAN  HAN   single    0.930  0.020  1.080
 36I  CAO  HAO   single    0.930  0.020  1.080
 36I  CAP  HAP   single    0.970  0.020  1.090
 36I  CAP  HAPA  single    0.970  0.020  1.090
 36I  CAR  HAR   single    0.970  0.020  1.090
 36I  CAR  HARA  single    0.970  0.020  1.090
 36I  CAS  HAS   single    0.970  0.020  1.090
 36I  CAS  HASA  single    0.970  0.020  1.090
 36I  CAU  HAU   single    0.970  0.020  1.090
 36I  CAU  HAUA  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
 36I  C6    N1   C2   115.40  3.000
 36I  CAE   C2   N3   116.69  3.000
 36I  CAE   C2   N1   117.52  3.000
 36I  N3    C2   N1   125.79  3.000
 36I  C4    N3   C2   120.75  3.000
 36I  NAQ   C4   C5   124.74  3.000
 36I  NAQ   C4   N3   117.54  3.000
 36I  C5    C4   N3   117.67  3.000
 36I  SAI   C5   C6   110.65  3.000
 36I  SAI   C5   C4   132.03  3.000
 36I  C6    C5   C4   117.14  3.000
 36I  CAA   C6   C5   112.60  3.000
 36I  CAA   C6   N1   124.15  3.000
 36I  C5    C6   N1   123.21  3.000
 36I  HAA   CAA  CAH  124.59  3.000
 36I  HAA   CAA  C6   123.49  3.000
 36I  CAH   CAA  C6   111.91  3.000
 36I  CAM   CAE  CAF  118.82  3.000
 36I  CAM   CAE  C2   120.84  3.000
 36I  CAF   CAE  C2   120.34  3.000
 36I  HAF   CAF  CAG  119.89  3.000
 36I  HAF   CAF  CAE  119.54  3.000
 36I  CAG   CAF  CAE  120.57  3.000
 36I  HAG   CAG  CAO  120.14  3.000
 36I  HAG   CAG  CAF  119.61  3.000
 36I  CAO   CAG  CAF  120.25  3.000
 36I  HAH   CAH  SAI  119.02  3.000
 36I  HAH   CAH  CAA  127.59  3.000
 36I  SAI   CAH  CAA  113.38  3.000
 36I  CAH   SAI  C5    91.43  3.000
 36I  HAM   CAM  CAN  119.85  3.000
 36I  HAM   CAM  CAE  119.62  3.000
 36I  CAN   CAM  CAE  120.54  3.000
 36I  HAN   CAN  CAO  120.11  3.000
 36I  HAN   CAN  CAM  119.63  3.000
 36I  CAO   CAN  CAM  120.26  3.000
 36I  HAO   CAO  CAN  120.25  3.000
 36I  HAO   CAO  CAG  120.19  3.000
 36I  CAN   CAO  CAG  119.56  3.000
 36I  HAPA  CAP  HAP  107.60  3.000
 36I  HAPA  CAP  CAS  110.55  3.000
 36I  HAP   CAP  CAS  108.99  3.000
 36I  HAPA  CAP  NAQ  110.52  3.000
 36I  HAP   CAP  NAQ  109.84  3.000
 36I  CAS   CAP  NAQ  109.31  3.000
 36I  CAR   NAQ  CAP  111.83  3.000
 36I  CAR   NAQ  C4   123.33  3.000
 36I  CAP   NAQ  C4   119.50  3.000
 36I  HARA  CAR  HAR  106.63  3.000
 36I  HARA  CAR  CAU  108.61  3.000
 36I  HAR   CAR  CAU  109.95  3.000
 36I  HARA  CAR  NAQ  112.28  3.000
 36I  HAR   CAR  NAQ  109.31  3.000
 36I  CAU   CAR  NAQ  110.00  3.000
 36I  HASA  CAS  HAS  107.96  3.000
 36I  HASA  CAS  OAT  107.53  3.000
 36I  HAS   CAS  OAT  110.49  3.000
 36I  HASA  CAS  CAP  109.35  3.000
 36I  HAS   CAS  CAP  109.12  3.000
 36I  OAT   CAS  CAP  112.29  3.000
 36I  CAU   OAT  CAS  110.83  3.000
 36I  HAUA  CAU  HAU  108.17  3.000
 36I  HAUA  CAU  OAT  110.85  3.000
 36I  HAU   CAU  OAT  107.62  3.000
 36I  HAUA  CAU  CAR  109.27  3.000
 36I  HAU   CAU  CAR  109.49  3.000
 36I  OAT   CAU  CAR  111.37  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
 36I  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 36I  CONST_02  CAF  CAE  C2   N1      0.00   0.0  0
 36I  CONST_03  CAM  CAE  C2   N1    180.00   0.0  0
 36I  CONST_04  C4   C5   C6   N1      0.00   0.0  0
 36I  CONST_05  SAI  C5   C6   N1    180.00   0.0  0
 36I  CONST_06  CAH  CAA  C6   N1    180.00   0.0  0
 36I  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 36I  CONST_08  CAA  C6   N1   C2    180.00   0.0  0
 36I  CONST_09  C5   C4   N3   C2      0.00   0.0  0
 36I  CONST_10  CAG  CAF  CAE  C2    180.00   0.0  0
 36I  CONST_11  CAN  CAM  CAE  C2    180.00   0.0  0
 36I  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 36I  CONST_13  CAF  CAE  C2   N3    180.00   0.0  0
 36I  CONST_14  CAM  CAE  C2   N3      0.00   0.0  0
 36I  CONST_15  C6   C5   C4   N3      0.00   0.0  0
 36I  CONST_16  SAI  C5   C4   N3    180.00   0.0  0
 36I  CONST_17  CAE  C2   N3   C4    180.00   0.0  0
 36I  CONST_18  CAA  C6   C5   C4    180.00   0.0  0
 36I  CONST_19  CAH  SAI  C5   C4    180.00   0.0  0
 36I  CONST_20  CAH  CAA  C6   C5      0.00   0.0  0
 36I  CONST_21  CAA  CAH  SAI  C5      0.00   0.0  0
 36I  CONST_22  CAE  C2   N1   C6    180.00   0.0  0
 36I  CONST_23  CAH  SAI  C5   C6      0.00   0.0  0
 36I  CONST_24  SAI  CAH  CAA  C6      0.00   0.0  0
 36I  CONST_25  SAI  C5   C6   CAA     0.00   0.0  0
 36I  CONST_26  CAO  CAG  CAF  CAE     0.00   0.0  0
 36I  CONST_27  CAO  CAN  CAM  CAE     0.00   0.0  0
 36I  CONST_28  CAN  CAM  CAE  CAF     0.00   0.0  0
 36I  CONST_29  CAN  CAO  CAG  CAF     0.00   0.0  0
 36I  CONST_30  CAM  CAE  CAF  CAG     0.00   0.0  0
 36I  CONST_31  CAM  CAN  CAO  CAG     0.00   0.0  0
 36I  CONST_32  NAQ  C4   N3   C2    180.00   0.0  0
 36I  CONST_33  NAQ  C4   C5   C6    180.00   0.0  0
 36I  CONST_34  NAQ  C4   C5   SAI     0.00   0.0  0
 36I  CONST_35  HAA  CAA  C6   N1      0.00   0.0  0
 36I  CONST_36  HAF  CAF  CAE  C2      0.00   0.0  0
 36I  CONST_37  HAM  CAM  CAE  C2      0.00   0.0  0
 36I  CONST_38  HAH  CAH  SAI  C5    180.00   0.0  0
 36I  CONST_39  HAG  CAG  CAF  CAE   180.00   0.0  0
 36I  CONST_40  HAN  CAN  CAM  CAE   180.00   0.0  0
 36I  CONST_41  HAO  CAO  CAG  CAF   180.00   0.0  0
 36I  Var_01    CAP  NAQ  C4   N3     -4.67  30.0  2
 36I  Var_02    CAS  CAP  NAQ  C4   -151.15  30.0  1
 36I  Var_03    CAU  CAR  NAQ  C4    151.49  30.0  1
 36I  Var_04    OAT  CAS  CAP  NAQ   -55.62  30.0  1
 36I  Var_05    OAT  CAU  CAR  NAQ    56.35  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
 36I  plan-1  C2   0.020
 36I  plan-1  CAE  0.020
 36I  plan-1  CAF  0.020
 36I  plan-1  CAG  0.020
 36I  plan-1  CAM  0.020
 36I  plan-1  CAN  0.020
 36I  plan-1  CAO  0.020
 36I  plan-1  HAF  0.020
 36I  plan-1  HAG  0.020
 36I  plan-1  HAM  0.020
 36I  plan-1  HAN  0.020
 36I  plan-1  HAO  0.020
 36I  plan-2  N1   0.020
 36I  plan-2  C2   0.020
 36I  plan-2  N3   0.020
 36I  plan-2  C4   0.020
 36I  plan-2  C5   0.020
 36I  plan-2  C6   0.020
 36I  plan-2  CAA  0.020
 36I  plan-2  CAE  0.020
 36I  plan-2  CAH  0.020
 36I  plan-2  SAI  0.020
 36I  plan-2  NAQ  0.020
 36I  plan-2  HAA  0.020
 36I  plan-2  HAH  0.020

