# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:58:55 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: ~{N}-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
#
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
 9G6  9G6  ~{N}-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine  ligand  54  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9G6
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
 9G6  C12  C  CH2   0  -0.356  -4.3436  -1.9314  -1.0317
 9G6  C13  C  CH2   0  -0.178  -3.8235  -3.3511  -0.9329
 9G6  C15  C  CH2   0  -0.186  -5.1487  -3.7391   0.9443
 9G6  C19  C  CH2   0  -0.313   1.7374  -0.6781  -0.9792
 9G6  N22  N  N     0  -0.470   4.7138   0.6755   0.6467
 9G6  C23  C  CR56  0   0.352   6.0174   0.2695   0.5138
 9G6  C24  C  CR56  0  -0.232   6.2223  -0.8675  -0.2869
 9G6  C27  C  CR16  0  -0.256   8.3868   0.3644   0.8721
 9G6  C29  C  CR16  0  -0.282   7.4831  -1.3952  -0.5159
 9G6  C31  C  CH3   0  -0.442  -0.6227   4.7080  -0.2890
 9G6  C1   C  CR6   0   0.335  -1.5529   2.5430  -0.1416
 9G6  C2   C  CR6   0   0.351  -1.3210   1.1336  -0.2423
 9G6  C3   C  CR16  0  -0.461  -2.3395   0.2550  -0.0022
 9G6  C4   C  CR66  0   0.002  -3.6323   0.7254   0.3254
 9G6  C5   C  CR66  0   0.243  -3.8402   2.1043   0.5045
 9G6  C6   C  CR16  0  -0.467  -2.7860   3.0053   0.2369
 9G6  C7   C  CR6   0   0.506  -4.7621  -0.1145   0.5635
 9G6  N8   N  N     0  -0.464  -5.8654   0.3845   1.0846
 9G6  C9   C  CR16  0   0.031  -5.9233   1.7088   1.2740
 9G6  N10  N  N     0  -0.454  -5.0158   2.5943   0.9713
 9G6  N11  N  NT    0  -0.506  -4.7106  -1.4574   0.3015
 9G6  O14  O  O2    0  -0.483  -4.7750  -4.2017  -0.3354
 9G6  C16  C  CH2   0  -0.317  -5.7085  -2.3273   0.9021
 9G6  C18  C  CH2   0  -0.214   0.2852  -0.5778  -0.5815
 9G6  N20  N  NH1   0  -0.646   2.5819   0.0249  -0.0396
 9G6  C21  C  CR5   0   0.313   3.9176  -0.1042  -0.0122
 9G6  S25  S  S2    0   0.155   4.6885  -1.4256  -0.8894
 9G6  C26  C  CR16  0  -0.328   7.1237   0.8862   1.0977
 9G6  C28  C  CR16  0  -0.280   8.5698  -0.7659   0.0739
 9G6  O30  O  O2    0  -0.450  -0.4898   3.3025  -0.4083
 9G6  H1   H  HCH2  0   0.272  -3.5941  -1.2907  -1.4899
 9G6  H2   H  HCH2  0   0.254  -5.2272  -1.9061  -1.6831
 9G6  H3   H  HCH2  0   0.246  -3.6150  -3.7409  -1.9299
 9G6  H4   H  HCH2  0   0.206  -2.8830  -3.3567  -0.3625
 9G6  H5   H  HCH2  0   0.244  -5.9056  -4.4237   1.3295
 9G6  H6   H  HCH2  0   0.207  -4.2887  -3.7630   1.6276
 9G6  H7   H  HCH2  0   0.267   1.9904  -1.7411  -0.9784
 9G6  H8   H  HCH2  0   0.261   1.8731  -0.3094  -2.0018
 9G6  H10  H  HCR6  0   0.270   7.6191  -2.2722  -1.1349
 9G6  H11  H  HCH3  0   0.236  -1.3785   5.1015  -0.9724
 9G6  H12  H  HCH3  0   0.236  -0.8776   5.0026   0.7316
 9G6  H13  H  HCH3  0   0.267   0.3439   5.1305  -0.5488
 9G6  H14  H  HCR6  0   0.293  -2.1589  -0.8099  -0.0221
 9G6  H15  H  HCR6  0   0.288  -2.9838   4.0609   0.3642
 9G6  H16  H  HCR6  0   0.249  -6.8478   2.0793   1.7054
 9G6  H17  H  HCH2  0   0.230  -6.6499  -2.3081   0.3382
 9G6  H18  H  HCH2  0   0.262  -5.9252  -1.9979   1.9170
 9G6  H19  H  HCH2  0   0.251  -0.3170  -1.1300  -1.3100
 9G6  H20  H  HCH2  0   0.248   0.1255  -1.0218   0.4067
 9G6  H21  H  HNH1  0   0.404   2.2355   0.8988   0.3296
 9G6  H22  H  HCR6  0   0.258   6.9864   1.7625   1.7180
 9G6  H23  H  HCR6  0   0.258   9.5652  -1.1572  -0.0877
 9G6  O17  O  O2    0  -0.468  -0.0638   0.7946  -0.5683
 9G6  H9   H  HCR6  0   0.257   9.2467   0.8415   1.3241

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
 9G6  C31  O30  single    1.417  0.020  1.417
 9G6  N10  C9   aromatic  1.304  0.020  1.304
 9G6  N10  C5   aromatic  1.356  0.020  1.356
 9G6  C9   N8   aromatic  1.339  0.020  1.339
 9G6  C6   C5   aromatic  1.412  0.020  1.412
 9G6  C6   C1   aromatic  1.370  0.020  1.370
 9G6  C5   C4   aromatic  1.406  0.020  1.406
 9G6  O30  C1   single    1.333  0.020  1.333
 9G6  C1   C2   aromatic  1.432  0.020  1.432
 9G6  N8   C7   aromatic  1.318  0.020  1.318
 9G6  C4   C7   aromatic  1.428  0.020  1.428
 9G6  C4   C3   aromatic  1.414  0.020  1.414
 9G6  C7   N11  single    1.369  0.020  1.369
 9G6  C2   C3   aromatic  1.366  0.020  1.366
 9G6  C2   O17  single    1.342  0.020  1.342
 9G6  O17  C18  single    1.416  0.020  1.416
 9G6  N11  C16  single    1.454  0.020  1.454
 9G6  N11  C12  single    1.462  0.020  1.462
 9G6  C16  C15  single    1.519  0.020  1.519
 9G6  C18  C19  single    1.509  0.020  1.509
 9G6  C12  C13  single    1.515  0.020  1.515
 9G6  C15  O14  single    1.411  0.020  1.411
 9G6  C19  N20  single    1.446  0.020  1.446
 9G6  N20  C21  single    1.342  0.020  1.342
 9G6  C13  O14  single    1.409  0.020  1.409
 9G6  C21  N22  aromatic  1.295  0.020  1.295
 9G6  C21  S25  aromatic  1.764  0.020  1.764
 9G6  N22  C23  aromatic  1.372  0.020  1.372
 9G6  S25  C24  aromatic  1.740  0.020  1.740
 9G6  C23  C26  aromatic  1.395  0.020  1.395
 9G6  C23  C24  aromatic  1.406  0.020  1.406
 9G6  C26  C27  aromatic  1.385  0.020  1.385
 9G6  C24  C29  aromatic  1.386  0.020  1.386
 9G6  C27  C28  aromatic  1.396  0.020  1.396
 9G6  C29  C28  aromatic  1.387  0.020  1.387
 9G6  C12  H1   single    0.970  0.020  1.090
 9G6  C12  H2   single    0.970  0.020  1.090
 9G6  C13  H3   single    0.970  0.020  1.090
 9G6  C13  H4   single    0.970  0.020  1.090
 9G6  C15  H5   single    0.970  0.020  1.090
 9G6  C15  H6   single    0.970  0.020  1.090
 9G6  C19  H7   single    0.970  0.020  1.090
 9G6  C19  H8   single    0.970  0.020  1.090
 9G6  C27  H9   single    0.930  0.020  1.080
 9G6  C29  H10  single    0.930  0.020  1.080
 9G6  C31  H11  single    0.970  0.020  1.090
 9G6  C31  H12  single    0.970  0.020  1.090
 9G6  C31  H13  single    0.970  0.020  1.090
 9G6  C3   H14  single    0.930  0.020  1.080
 9G6  C6   H15  single    0.930  0.020  1.080
 9G6  C9   H16  single    0.930  0.020  1.080
 9G6  C16  H17  single    0.970  0.020  1.090
 9G6  C16  H18  single    0.970  0.020  1.090
 9G6  C18  H19  single    0.970  0.020  1.090
 9G6  C18  H20  single    0.970  0.020  1.090
 9G6  N20  H21  single    0.890  0.020  1.040
 9G6  C26  H22  single    0.930  0.020  1.080
 9G6  C28  H23  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
 9G6  H2   C12  H1   106.92  3.000
 9G6  H2   C12  N11  109.36  3.000
 9G6  H1   C12  N11  111.49  3.000
 9G6  H2   C12  C13  109.67  3.000
 9G6  H1   C12  C13  110.06  3.000
 9G6  N11  C12  C13  109.30  3.000
 9G6  H4   C13  H3   107.99  3.000
 9G6  H4   C13  O14  110.75  3.000
 9G6  H3   C13  O14  107.51  3.000
 9G6  H4   C13  C12  109.40  3.000
 9G6  H3   C13  C12  109.93  3.000
 9G6  O14  C13  C12  111.19  3.000
 9G6  H6   C15  H5   108.06  3.000
 9G6  H6   C15  C16  109.02  3.000
 9G6  H5   C15  C16  109.72  3.000
 9G6  H6   C15  O14  110.46  3.000
 9G6  H5   C15  O14  107.35  3.000
 9G6  C16  C15  O14  112.15  3.000
 9G6  H8   C19  H7   107.42  3.000
 9G6  H8   C19  N20  111.76  3.000
 9G6  H7   C19  N20  109.72  3.000
 9G6  H8   C19  C18  110.04  3.000
 9G6  H7   C19  C18  106.70  3.000
 9G6  N20  C19  C18  111.01  3.000
 9G6  C21  N22  C23  110.91  3.000
 9G6  C26  C23  C24  118.72  3.000
 9G6  C24  C23  N22  115.66  3.000
 9G6  C26  C23  N22  125.62  3.000
 9G6  S25  C24  C29  128.51  3.000
 9G6  C29  C24  C23  122.33  3.000
 9G6  S25  C24  C23  109.16  3.000
 9G6  H9   C27  C28  119.45  3.000
 9G6  H9   C27  C26  119.37  3.000
 9G6  C28  C27  C26  121.18  3.000
 9G6  H10  C29  C28  120.82  3.000
 9G6  H10  C29  C24  121.17  3.000
 9G6  C28  C29  C24  118.01  3.000
 9G6  H13  C31  H12  109.04  3.000
 9G6  H13  C31  H11  109.02  3.000
 9G6  H12  C31  H11  109.02  3.000
 9G6  H13  C31  O30  106.39  3.000
 9G6  H12  C31  O30  111.60  3.000
 9G6  H11  C31  O30  111.69  3.000
 9G6  O30  C1   C6   125.49  3.000
 9G6  O30  C1   C2   114.67  3.000
 9G6  C6   C1   C2   119.82  3.000
 9G6  O17  C2   C3   125.34  3.000
 9G6  O17  C2   C1   114.67  3.000
 9G6  C3   C2   C1   119.99  3.000
 9G6  H14  C3   C4   119.02  3.000
 9G6  H14  C3   C2   120.39  3.000
 9G6  C4   C3   C2   120.55  3.000
 9G6  C7   C4   C5   116.02  3.000
 9G6  C7   C4   C3   124.50  3.000
 9G6  C5   C4   C3   119.41  3.000
 9G6  N10  C5   C6   118.79  3.000
 9G6  C6   C5   C4   119.41  3.000
 9G6  N10  C5   C4   121.76  3.000
 9G6  H15  C6   C5   117.63  3.000
 9G6  H15  C6   C1   121.76  3.000
 9G6  C5   C6   C1   120.59  3.000
 9G6  N11  C7   N8   118.58  3.000
 9G6  N11  C7   C4   121.01  3.000
 9G6  N8   C7   C4   120.37  3.000
 9G6  C9   N8   C7   117.81  3.000
 9G6  H16  C9   N10  116.96  3.000
 9G6  H16  C9   N8   115.51  3.000
 9G6  N10  C9   N8   127.50  3.000
 9G6  C9   N10  C5   115.97  3.000
 9G6  C16  N11  C7   118.82  3.000
 9G6  C16  N11  C12  110.80  3.000
 9G6  C7   N11  C12  120.13  3.000
 9G6  C15  O14  C13  111.44  3.000
 9G6  H18  C16  H17  107.63  3.000
 9G6  H18  C16  N11  109.93  3.000
 9G6  H17  C16  N11  111.47  3.000
 9G6  H18  C16  C15  109.18  3.000
 9G6  H17  C16  C15  110.28  3.000
 9G6  N11  C16  C15  108.34  3.000
 9G6  H20  C18  H19  108.41  3.000
 9G6  H20  C18  O17  110.40  3.000
 9G6  H19  C18  O17  111.07  3.000
 9G6  H20  C18  C19  110.56  3.000
 9G6  H19  C18  C19  108.69  3.000
 9G6  O17  C18  C19  107.70  3.000
 9G6  H21  N20  C21  114.65  3.000
 9G6  H21  N20  C19  117.25  3.000
 9G6  C21  N20  C19  123.22  3.000
 9G6  S25  C21  N20  119.80  3.000
 9G6  S25  C21  N22  115.82  3.000
 9G6  N20  C21  N22  124.37  3.000
 9G6  C21  S25  C24   88.44  3.000
 9G6  H22  C26  C27  120.93  3.000
 9G6  H22  C26  C23  119.82  3.000
 9G6  C27  C26  C23  119.24  3.000
 9G6  H23  C28  C29  119.56  3.000
 9G6  H23  C28  C27  119.93  3.000
 9G6  C29  C28  C27  120.51  3.000
 9G6  C1   O30  C31  118.25  3.000
 9G6  C18  O17  C2   118.55  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
 9G6  CONST_01  C24  S25  C21  N22     0.00   0.0  0
 9G6  CONST_02  C27  C26  C23  N22   180.00   0.0  0
 9G6  CONST_03  S25  C24  C23  N22     0.00   0.0  0
 9G6  CONST_04  C29  C24  C23  N22   180.00   0.0  0
 9G6  CONST_05  S25  C21  N22  C23     0.00   0.0  0
 9G6  CONST_06  C28  C27  C26  C23     0.00   0.0  0
 9G6  CONST_07  C21  S25  C24  C23     0.00   0.0  0
 9G6  CONST_08  C28  C29  C24  C23     0.00   0.0  0
 9G6  CONST_09  C21  N22  C23  C24     0.00   0.0  0
 9G6  CONST_10  C27  C26  C23  C24     0.00   0.0  0
 9G6  CONST_11  C27  C28  C29  C24     0.00   0.0  0
 9G6  CONST_12  C21  S25  C24  C29   180.00   0.0  0
 9G6  CONST_13  C26  C23  C24  C29     0.00   0.0  0
 9G6  CONST_14  C26  C27  C28  C29     0.00   0.0  0
 9G6  CONST_15  N10  C5   C6   C1    180.00   0.0  0
 9G6  CONST_16  C4   C5   C6   C1      0.00   0.0  0
 9G6  CONST_17  C4   C3   C2   C1      0.00   0.0  0
 9G6  CONST_18  C5   C6   C1   C2      0.00   0.0  0
 9G6  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 9G6  CONST_20  C7   C4   C3   C2    180.00   0.0  0
 9G6  CONST_21  N10  C5   C4   C3    180.00   0.0  0
 9G6  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 9G6  CONST_23  N8   C7   C4   C3    180.00   0.0  0
 9G6  CONST_24  C6   C1   C2   C3      0.00   0.0  0
 9G6  CONST_25  C9   N10  C5   C4      0.00   0.0  0
 9G6  CONST_26  C9   N8   C7   C4      0.00   0.0  0
 9G6  CONST_27  N8   C9   N10  C5      0.00   0.0  0
 9G6  CONST_28  N8   C7   C4   C5      0.00   0.0  0
 9G6  CONST_29  C9   N10  C5   C6    180.00   0.0  0
 9G6  CONST_30  C7   C4   C5   C6    180.00   0.0  0
 9G6  CONST_31  N10  C9   N8   C7      0.00   0.0  0
 9G6  CONST_32  N10  C5   C4   C7      0.00   0.0  0
 9G6  CONST_33  C26  C23  N22  C21   180.00   0.0  0
 9G6  CONST_34  C26  C23  C24  S25   180.00   0.0  0
 9G6  CONST_35  C28  C29  C24  S25   180.00   0.0  0
 9G6  CONST_36  N11  C7   C4   C3      0.00   0.0  0
 9G6  CONST_37  N11  C7   C4   C5    180.00   0.0  0
 9G6  CONST_38  N11  C7   N8   C9    180.00   0.0  0
 9G6  CONST_39  N20  C21  N22  C23   180.00   0.0  0
 9G6  CONST_40  N20  C21  S25  C24   180.00   0.0  0
 9G6  CONST_41  O30  C1   C2   C3    180.00   0.0  0
 9G6  CONST_42  O17  C2   C3   C4    180.00   0.0  0
 9G6  CONST_43  O30  C1   C6   C5    180.00   0.0  0
 9G6  CONST_44  O17  C2   C1   C6    180.00   0.0  0
 9G6  CONST_45  H22  C26  C23  N22     0.00   0.0  0
 9G6  CONST_46  H9   C27  C26  C23   180.00   0.0  0
 9G6  CONST_47  H10  C29  C24  C23   180.00   0.0  0
 9G6  CONST_48  H23  C28  C29  C24   180.00   0.0  0
 9G6  CONST_49  H14  C3   C2   C1    180.00   0.0  0
 9G6  CONST_50  H15  C6   C1   C2    180.00   0.0  0
 9G6  CONST_51  H16  C9   N10  C5    180.00   0.0  0
 9G6  CONST_52  N22  C21  N20  C19   180.00   0.0  0
 9G6  CONST_53  S25  C21  N20  C19     0.00   0.0  0
 9G6  CONST_54  H21  N20  C21  N22     0.00   0.0  0
 9G6  Var_01    N8   C7   N11  C12   126.64  30.0  2
 9G6  Var_02    C15  C16  N11  C12    57.24  30.0  1
 9G6  Var_03    C7   N11  C12  C13   157.38  30.0  1
 9G6  Var_04    C16  C15  O14  C13    57.62  30.0  1
 9G6  Var_05    O14  C15  C16  N11   -56.99  30.0  1
 9G6  Var_06    O14  C13  C12  N11    56.95  30.0  1
 9G6  Var_07    H3   C13  O14  C15  -177.51  30.0  1
 9G6  Var_08    C6   C1   O30  C31     0.39  30.0  2
 9G6  Var_09    C21  N20  C19  C18   167.44  30.0  3
 9G6  Var_10    H11  C31  O30  C1    -61.05  30.0  3
 9G6  Var_11    H19  C18  O17  C2     60.96  30.0  3
 9G6  Var_12    N20  C19  C18  O17    60.17  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
 9G6  plan-1  N22  0.020
 9G6  plan-1  C23  0.020
 9G6  plan-1  C24  0.020
 9G6  plan-1  C27  0.020
 9G6  plan-1  C29  0.020
 9G6  plan-1  N20  0.020
 9G6  plan-1  C21  0.020
 9G6  plan-1  S25  0.020
 9G6  plan-1  C26  0.020
 9G6  plan-1  C28  0.020
 9G6  plan-1  H10  0.020
 9G6  plan-1  H22  0.020
 9G6  plan-1  H23  0.020
 9G6  plan-1  H9   0.020
 9G6  plan-2  C1   0.020
 9G6  plan-2  C2   0.020
 9G6  plan-2  C3   0.020
 9G6  plan-2  C4   0.020
 9G6  plan-2  C5   0.020
 9G6  plan-2  C6   0.020
 9G6  plan-2  C7   0.020
 9G6  plan-2  N8   0.020
 9G6  plan-2  C9   0.020
 9G6  plan-2  N10  0.020
 9G6  plan-2  N11  0.020
 9G6  plan-2  O30  0.020
 9G6  plan-2  H14  0.020
 9G6  plan-2  H15  0.020
 9G6  plan-2  H16  0.020
 9G6  plan-2  O17  0.020
 9G6  plan-3  C19  0.020
 9G6  plan-3  N20  0.020
 9G6  plan-3  C21  0.020
 9G6  plan-3  H21  0.020

