# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 10:21:18 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: 7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
#
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
 H7R  H7R  "7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline"
  ligand  46  25  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H7R
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
 H7R  C10  C  CR6   0   0.413  81.1229  144.7988  18.9985
 H7R  C15  C  CR6   0  -0.178  82.7091  142.3121  16.7080
 H7R  C20  C  CH1   0  -0.235  80.3298  140.6292  15.3151
 H7R  C21  C  CH2   0  -0.409  79.1908  141.0094  16.2569
 H7R  C22  C  CH2   0  -0.291  78.0349  141.6288  15.4845
 H7R  C24  C  CH2   0  -0.293  78.6080  140.4307  13.4885
 H7R  C01  C  CR56  0  -0.101  83.9194  143.6657  15.1352
 H7R  C02  C  CR56  0   0.384  83.5287  142.3825  15.6007
 H7R  C05  C  CR5   0  -0.090  84.7538  141.7396  13.9015
 H7R  C07  C  CR66  0   0.146  82.8074  144.7545  16.7543
 H7R  C08  C  CR16  0  -0.279  82.4405  145.9796  17.3618
 H7R  C09  C  CR16  0  -0.335  81.6282  146.0067  18.4525
 H7R  C11  C  CR16  0  -0.489  81.4638  143.5929  18.4396
 H7R  C12  C  CR66  0   0.169  82.3192  143.5383  17.3126
 H7R  C14  C  CH3   0  -0.439  79.7323  143.7990  20.6337
 H7R  C18  C  CH3   0  -0.770  84.9810  139.0963  13.2931
 H7R  C19  C  CH2   0  -0.568  81.4667  139.8910  16.0024
 H7R  C25  C  CH2   0  -0.407  79.7904  139.7622  14.1735
 H7R  N03  N  N     0  -0.438  83.6029  144.8029  15.6643
 H7R  N04  N  N     0  -0.391  84.0305  141.3298  14.8812
 H7R  N23  N  NH1   0  -0.592  77.5673  140.7118  14.4609
 H7R  O13  O  O2    0  -0.463  80.3157  144.9509  20.0583
 H7R  S06  S  S2    0   0.232  84.9402  143.4761  13.7249
 H7R  S16  S  S2    0   0.036  82.2253  140.7707  17.4075
 H7R  S17  S  S2    0   0.108  85.5452  140.7219  12.7491
 H7R  H1   H  HCH1  0   0.228  80.7290  141.5504  14.8712
 H7R  H2   H  HCH2  0   0.234  79.5354  141.7121  17.0185
 H7R  H3   H  HCH2  0   0.211  78.8388  140.1147  16.7818
 H7R  H4   H  HCH2  0   0.184  78.3694  142.5927  15.0641
 H7R  H5   H  HCH2  0   0.229  77.2102  141.8494  16.1652
 H7R  H6   H  HCH2  0   0.230  78.2044  139.7719  12.7168
 H7R  H7   H  HCH2  0   0.185  78.9634  141.3414  12.9777
 H7R  H8   H  HCR6  0   0.270  82.8218  146.8977  16.9342
 H7R  H9   H  HCR6  0   0.273  81.3512  146.9481  18.9101
 H7R  H10  H  HCR6  0   0.282  81.0837  142.6628  18.8381
 H7R  H11  H  HCH3  0   0.263  79.1050  144.1457  21.4510
 H7R  H12  H  HCH3  0   0.231  79.1110  143.2570  19.9155
 H7R  H13  H  HCH3  0   0.231  80.4874  143.1166  21.0323
 H7R  H14  H  HCH3  0   0.294  85.4267  138.3832  12.6029
 H7R  H15  H  HCH3  0   0.286  85.3224  138.8855  14.3028
 H7R  H16  H  HCH3  0   0.288  83.8977  139.0255  13.2386
 H7R  H17  H  HCH2  0   0.279  81.1018  138.9663  16.4579
 H7R  H18  H  HCH2  0   0.290  82.2456  139.6280  15.2886
 H7R  H19  H  HCH2  0   0.215  79.4749  138.7922  14.5718
 H7R  H20  H  HCH2  0   0.230  80.5791  139.5690  13.4416
 H7R  H21  H  HNH1  0   0.349  76.7662  141.1117  13.9900

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
 H7R  C18  S17  single    1.805  0.020  1.805
 H7R  S17  C05  single    1.729  0.020  1.729
 H7R  C24  N23  single    1.452  0.020  1.452
 H7R  C24  C25  single    1.521  0.020  1.521
 H7R  N23  C22  single    1.452  0.020  1.452
 H7R  S06  C05  aromatic  1.755  0.020  1.755
 H7R  S06  C01  aromatic  1.751  0.020  1.751
 H7R  C05  N04  aromatic  1.285  0.020  1.285
 H7R  C25  C20  single    1.532  0.020  1.532
 H7R  C22  C21  single    1.522  0.020  1.522
 H7R  N04  C02  aromatic  1.370  0.020  1.370
 H7R  C20  C21  single    1.526  0.020  1.526
 H7R  C20  C19  single    1.520  0.020  1.520
 H7R  C01  C02  aromatic  1.420  0.020  1.420
 H7R  C01  N03  aromatic  1.294  0.020  1.294
 H7R  C02  C15  aromatic  1.379  0.020  1.379
 H7R  N03  C07  aromatic  1.350  0.020  1.350
 H7R  C19  S16  single    1.823  0.020  1.823
 H7R  C15  S16  single    1.761  0.020  1.761
 H7R  C15  C12  aromatic  1.422  0.020  1.422
 H7R  C07  C12  aromatic  1.424  0.020  1.424
 H7R  C07  C08  aromatic  1.416  0.020  1.416
 H7R  C12  C11  aromatic  1.416  0.020  1.416
 H7R  C08  C09  aromatic  1.360  0.020  1.360
 H7R  C11  C10  aromatic  1.372  0.020  1.372
 H7R  C09  C10  aromatic  1.419  0.020  1.419
 H7R  C10  O13  single    1.341  0.020  1.341
 H7R  O13  C14  single    1.414  0.020  1.414
 H7R  C20  H1   single    0.970  0.020  1.090
 H7R  C21  H2   single    0.970  0.020  1.090
 H7R  C21  H3   single    0.970  0.020  1.090
 H7R  C22  H4   single    0.970  0.020  1.090
 H7R  C22  H5   single    0.970  0.020  1.090
 H7R  C24  H6   single    0.970  0.020  1.090
 H7R  C24  H7   single    0.970  0.020  1.090
 H7R  C08  H8   single    0.930  0.020  1.080
 H7R  C09  H9   single    0.930  0.020  1.080
 H7R  C11  H10  single    0.930  0.020  1.080
 H7R  C14  H11  single    0.970  0.020  1.090
 H7R  C14  H12  single    0.970  0.020  1.090
 H7R  C14  H13  single    0.970  0.020  1.090
 H7R  C18  H14  single    0.970  0.020  1.090
 H7R  C18  H15  single    0.970  0.020  1.090
 H7R  C18  H16  single    0.970  0.020  1.090
 H7R  C19  H17  single    0.970  0.020  1.090
 H7R  C19  H18  single    0.970  0.020  1.090
 H7R  C25  H19  single    0.970  0.020  1.090
 H7R  C25  H20  single    0.970  0.020  1.090
 H7R  N23  H21  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
 H7R  O13  C10  C11  124.83  3.000
 H7R  O13  C10  C09  114.96  3.000
 H7R  C11  C10  C09  120.20  3.000
 H7R  S16  C15  C12  120.72  3.000
 H7R  C12  C15  C02  117.41  3.000
 H7R  S16  C15  C02  121.80  3.000
 H7R  H1   C20  C25  107.56  3.000
 H7R  H1   C20  C19  108.57  3.000
 H7R  C25  C20  C19  109.00  3.000
 H7R  H1   C20  C21  108.17  3.000
 H7R  C19  C20  C21  113.60  3.000
 H7R  C25  C20  C21  109.77  3.000
 H7R  H3   C21  H2   107.02  3.000
 H7R  H3   C21  C22  109.36  3.000
 H7R  H2   C21  C22  109.37  3.000
 H7R  H3   C21  C20  109.39  3.000
 H7R  H2   C21  C20  110.80  3.000
 H7R  C22  C21  C20  110.80  3.000
 H7R  H5   C22  H4   106.85  3.000
 H7R  H5   C22  N23  108.90  3.000
 H7R  H4   C22  N23  112.38  3.000
 H7R  H5   C22  C21  109.85  3.000
 H7R  H4   C22  C21  108.58  3.000
 H7R  N23  C22  C21  110.21  3.000
 H7R  H7   C24  H6   106.85  3.000
 H7R  H7   C24  N23  112.42  3.000
 H7R  H6   C24  N23  108.98  3.000
 H7R  H7   C24  C25  108.72  3.000
 H7R  H6   C24  C25  109.90  3.000
 H7R  N23  C24  C25  109.92  3.000
 H7R  S06  C01  N03  124.55  3.000
 H7R  N03  C01  C02  126.38  3.000
 H7R  S06  C01  C02  109.06  3.000
 H7R  N04  C02  C01  114.93  3.000
 H7R  C01  C02  C15  118.21  3.000
 H7R  N04  C02  C15  126.86  3.000
 H7R  S17  C05  S06  117.81  3.000
 H7R  S06  C05  N04  116.87  3.000
 H7R  S17  C05  N04  125.32  3.000
 H7R  N03  C07  C12  123.29  3.000
 H7R  C12  C07  C08  118.80  3.000
 H7R  N03  C07  C08  117.91  3.000
 H7R  H8   C08  C09  120.68  3.000
 H7R  H8   C08  C07  118.24  3.000
 H7R  C09  C08  C07  121.07  3.000
 H7R  H9   C09  C08  120.60  3.000
 H7R  H9   C09  C10  119.11  3.000
 H7R  C08  C09  C10  120.29  3.000
 H7R  H10  C11  C12  118.21  3.000
 H7R  H10  C11  C10  121.25  3.000
 H7R  C12  C11  C10  120.54  3.000
 H7R  C11  C12  C07  119.08  3.000
 H7R  C11  C12  C15  122.51  3.000
 H7R  C07  C12  C15  118.41  3.000
 H7R  H13  C14  H12  108.82  3.000
 H7R  H13  C14  H11  108.88  3.000
 H7R  H12  C14  H11  108.91  3.000
 H7R  H13  C14  O13  111.84  3.000
 H7R  H12  C14  O13  111.79  3.000
 H7R  H11  C14  O13  106.52  3.000
 H7R  H16  C18  H15  110.31  3.000
 H7R  H16  C18  H14  109.50  3.000
 H7R  H15  C18  H14  109.49  3.000
 H7R  H16  C18  S17  110.80  3.000
 H7R  H15  C18  S17  110.89  3.000
 H7R  H14  C18  S17  105.74  3.000
 H7R  H18  C19  H17  107.91  3.000
 H7R  H18  C19  S16  108.91  3.000
 H7R  H17  C19  S16  103.05  3.000
 H7R  H18  C19  C20  110.86  3.000
 H7R  H17  C19  C20  110.46  3.000
 H7R  S16  C19  C20  115.18  3.000
 H7R  H20  C25  H19  107.15  3.000
 H7R  H20  C25  C24  109.69  3.000
 H7R  H19  C25  C24  109.21  3.000
 H7R  H20  C25  C20  110.19  3.000
 H7R  H19  C25  C20  109.38  3.000
 H7R  C24  C25  C20  111.14  3.000
 H7R  C07  N03  C01  116.28  3.000
 H7R  C05  N04  C02  111.19  3.000
 H7R  H21  N23  C24  109.41  3.000
 H7R  H21  N23  C22  109.49  3.000
 H7R  C24  N23  C22  111.33  3.000
 H7R  C14  O13  C10  118.54  3.000
 H7R  C05  S06  C01   87.95  3.000
 H7R  C19  S16  C15  103.33  3.000
 H7R  C18  S17  C05  100.73  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
 H7R  CONST_01  C15  C12  C11  C10   180.00   0.0  0
 H7R  CONST_02  C07  C12  C11  C10     0.00   0.0  0
 H7R  CONST_03  C07  C08  C09  C10     0.00   0.0  0
 H7R  CONST_04  C05  N04  C02  C15   180.00   0.0  0
 H7R  CONST_05  S06  C01  C02  C15   180.00   0.0  0
 H7R  CONST_06  N03  C01  C02  C15     0.00   0.0  0
 H7R  CONST_07  N03  C07  C12  C15     0.00   0.0  0
 H7R  CONST_08  C08  C07  C12  C15   180.00   0.0  0
 H7R  CONST_09  N04  C05  S06  C01     0.00   0.0  0
 H7R  CONST_10  C05  N04  C02  C01     0.00   0.0  0
 H7R  CONST_11  C12  C15  C02  C01     0.00   0.0  0
 H7R  CONST_12  C12  C07  N03  C01     0.00   0.0  0
 H7R  CONST_13  C08  C07  N03  C01   180.00   0.0  0
 H7R  CONST_14  S06  C05  N04  C02     0.00   0.0  0
 H7R  CONST_15  C05  S06  C01  C02     0.00   0.0  0
 H7R  CONST_16  C07  N03  C01  C02     0.00   0.0  0
 H7R  CONST_17  C07  C12  C15  C02     0.00   0.0  0
 H7R  CONST_18  C11  C12  C15  C02   180.00   0.0  0
 H7R  CONST_19  N03  C01  S06  C05   180.00   0.0  0
 H7R  CONST_20  S06  C01  N03  C07   180.00   0.0  0
 H7R  CONST_21  C11  C12  C07  C08     0.00   0.0  0
 H7R  CONST_22  C11  C10  C09  C08     0.00   0.0  0
 H7R  CONST_23  N03  C07  C08  C09   180.00   0.0  0
 H7R  CONST_24  C12  C07  C08  C09     0.00   0.0  0
 H7R  CONST_25  C12  C11  C10  C09     0.00   0.0  0
 H7R  CONST_26  N03  C07  C12  C11   180.00   0.0  0
 H7R  CONST_27  N04  C02  C15  C12   180.00   0.0  0
 H7R  CONST_28  N04  C02  C01  N03   180.00   0.0  0
 H7R  CONST_29  S06  C01  C02  N04     0.00   0.0  0
 H7R  CONST_30  S17  C05  S06  C01   180.00   0.0  0
 H7R  CONST_31  S16  C15  C02  C01   180.00   0.0  0
 H7R  CONST_32  S17  C05  N04  C02   180.00   0.0  0
 H7R  CONST_33  S16  C15  C12  C07   180.00   0.0  0
 H7R  CONST_34  O13  C10  C09  C08   180.00   0.0  0
 H7R  CONST_35  S16  C15  C12  C11     0.00   0.0  0
 H7R  CONST_36  O13  C10  C11  C12   180.00   0.0  0
 H7R  CONST_37  S16  C15  C02  N04     0.00   0.0  0
 H7R  CONST_38  H8   C08  C09  C10   180.00   0.0  0
 H7R  CONST_39  H10  C11  C12  C15     0.00   0.0  0
 H7R  CONST_40  H10  C11  C12  C07   180.00   0.0  0
 H7R  CONST_41  H9   C09  C08  C07   180.00   0.0  0
 H7R  CONST_42  H10  C11  C10  C09   180.00   0.0  0
 H7R  CONST_43  H9   C09  C10  C11   180.00   0.0  0
 H7R  CONST_44  H8   C08  C07  C12   180.00   0.0  0
 H7R  CONST_45  H8   C08  C07  N03     0.00   0.0  0
 H7R  Var_01    N23  C24  C25  C20   -56.87  30.0  1
 H7R  Var_02    N23  C22  C21  C20    57.24  30.0  1
 H7R  Var_03    C24  N23  C22  C21   -62.11  30.0  1
 H7R  Var_04    C25  C24  N23  C22    61.78  30.0  1
 H7R  Var_05    H6   C24  C25  C20  -176.81  30.0  1
 H7R  Var_06    H7   C24  C25  C20    66.57  30.0  1
 H7R  Var_07    H4   C22  C21  C20   -66.25  30.0  1
 H7R  Var_08    H5   C22  C21  C20   177.22  30.0  1
 H7R  Var_09    H21  N23  C22  C21   176.78  30.0  1
 H7R  Var_10    H6   C24  N23  C22  -177.73  30.0  1
 H7R  Var_11    H7   C24  N23  C22   -59.47  30.0  1
 H7R  Var_12    H4   C22  N23  C24    59.14  30.0  1
 H7R  Var_13    H5   C22  N23  C24   177.33  30.0  1
 H7R  Var_14    H21  N23  C24  C25  -177.07  30.0  1
 H7R  Var_15    H19  C25  C24  N23    63.89  30.0  1
 H7R  Var_16    H20  C25  C24  N23  -178.96  30.0  1
 H7R  Var_17    H2   C21  C22  N23   179.67  30.0  1
 H7R  Var_18    H3   C21  C22  N23   -63.42  30.0  1
 H7R  Var_19    C20  C19  S16  C15   -55.60  30.0  1
 H7R  Var_20    C19  S16  C15  C02   -55.51  30.0  2
 H7R  Var_21    C14  O13  C10  C09   177.83  30.0  2
 H7R  Var_22    C14  O13  C10  C11    -1.91  30.0  2
 H7R  Var_23    C19  S16  C15  C12   127.74  30.0  2
 H7R  Var_24    S06  C05  S17  C18  -176.89  30.0  2
 H7R  Var_25    N04  C05  S17  C18     2.81  30.0  2
 H7R  Var_26    H11  C14  O13  C10  -178.63  30.0  3
 H7R  Var_27    H12  C14  O13  C10   -59.78  30.0  3
 H7R  Var_28    H13  C14  O13  C10    62.52  30.0  3
 H7R  Var_29    H17  C19  S16  C15  -175.96  30.0  1
 H7R  Var_30    H18  C19  S16  C15    69.63  30.0  1
 H7R  Var_31    H14  C18  S17  C05   179.19  30.0  3
 H7R  Var_32    H15  C18  S17  C05   -62.22  30.0  3
 H7R  Var_33    H16  C18  S17  C05    60.63  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H7R  chir_01  C20  C25  C21  C19  negativ

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
 H7R  plan-1  C10  0.020
 H7R  plan-1  C15  0.020
 H7R  plan-1  C01  0.020
 H7R  plan-1  C02  0.020
 H7R  plan-1  C05  0.020
 H7R  plan-1  C07  0.020
 H7R  plan-1  C08  0.020
 H7R  plan-1  C09  0.020
 H7R  plan-1  C11  0.020
 H7R  plan-1  C12  0.020
 H7R  plan-1  N03  0.020
 H7R  plan-1  N04  0.020
 H7R  plan-1  O13  0.020
 H7R  plan-1  S06  0.020
 H7R  plan-1  S16  0.020
 H7R  plan-1  S17  0.020
 H7R  plan-1  H8   0.020
 H7R  plan-1  H9   0.020
 H7R  plan-1  H10  0.020

