# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:39:20 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2ccc(OCc3ccc4ccccc4n3)cc2n1
#
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
 2ZU  2ZU  2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline  ligand  36  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2ZU
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
 2ZU  C1   C  CH3   0  -0.730   7.0829   1.5663  -0.0664
 2ZU  C2   C  CR5   0   0.060   5.7765   0.8595  -0.0283
 2ZU  N3   N  N     0  -0.405   4.6290   1.4392  -0.0327
 2ZU  C4   C  CR56  0   0.370   3.6006   0.5247   0.0071
 2ZU  C5   C  CR16  0  -0.428   2.2489   0.8472   0.0103
 2ZU  C6   C  CR6   0   0.418   1.3132  -0.1783   0.0503
 2ZU  C7   C  CR16  0  -0.386   1.7245  -1.5181   0.0884
 2ZU  C8   C  CR16  0  -0.265   3.0719  -1.8419   0.0852
 2ZU  C9   C  CR56  0  -0.253   4.0054  -0.8197   0.0440
 2ZU  S10  S  S2    0   0.202   5.7365  -0.8902   0.0263
 2ZU  O11  O  O2    0  -0.484   0.0187   0.2055   0.0499
 2ZU  C12  C  CH2   0  -0.213  -0.9886  -0.7758   0.0615
 2ZU  C13  C  CR6   0   0.170  -2.3397  -0.1119   0.0296
 2ZU  C14  C  CR16  0  -0.327  -2.4997   1.2920   0.0624
 2ZU  C15  C  CR16  0  -0.179  -3.7657   1.8049   0.0403
 2ZU  C16  C  CR66  0   0.077  -4.8748   0.9356  -0.0149
 2ZU  C17  C  CR16  0  -0.311  -6.2129   1.3896  -0.0406
 2ZU  C18  C  CR16  0  -0.256  -7.2438   0.4920  -0.0948
 2ZU  C19  C  CR16  0  -0.256  -6.9771  -0.8942  -0.1257
 2ZU  C20  C  CR16  0  -0.299  -5.6909  -1.3604  -0.1018
 2ZU  C21  C  CR66  0   0.201  -4.6062  -0.4550  -0.0454
 2ZU  N22  N  N     0  -0.457  -3.3468  -0.9440  -0.0222
 2ZU  H1   H  HCH3  0   0.270   7.6779   1.3362   0.8178
 2ZU  H2   H  HCH3  0   0.270   7.6641   1.2642  -0.9379
 2ZU  H3   H  HCH3  0   0.269   6.9198   2.6405  -0.1084
 2ZU  H4   H  HCR6  0   0.271   1.9326   1.8824  -0.0194
 2ZU  H5   H  HCR6  0   0.290   1.0066  -2.3250   0.1198
 2ZU  H6   H  HCR6  0   0.278   3.3740  -2.8802   0.1136
 2ZU  H7   H  HCH2  0   0.255  -0.9032  -1.4437  -0.8035
 2ZU  H8   H  HCH2  0   0.256  -0.9251  -1.3989   0.9617
 2ZU  H9   H  HCR6  0   0.271  -1.6438   1.9487   0.1051
 2ZU  H10  H  HCR6  0   0.272  -3.9251   2.8761   0.0650
 2ZU  H11  H  HCR6  0   0.263  -6.4063   2.4551  -0.0167
 2ZU  H12  H  HCR6  0   0.263  -8.2683   0.8392  -0.1143
 2ZU  H13  H  HCR6  0   0.265  -7.8020  -1.5931  -0.1687
 2ZU  H14  H  HCR6  0   0.260  -5.4809  -2.4222  -0.1250

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
 2ZU  C18  C17  aromatic  1.368  0.020  1.368
 2ZU  C18  C19  aromatic  1.412  0.020  1.412
 2ZU  C17  C16  aromatic  1.413  0.020  1.413
 2ZU  C19  C20  aromatic  1.368  0.020  1.368
 2ZU  C16  C15  aromatic  1.410  0.020  1.410
 2ZU  C16  C21  aromatic  1.417  0.020  1.417
 2ZU  C15  C14  aromatic  1.366  0.020  1.366
 2ZU  C20  C21  aromatic  1.414  0.020  1.414
 2ZU  C21  N22  aromatic  1.351  0.020  1.351
 2ZU  C14  C13  aromatic  1.413  0.020  1.413
 2ZU  N22  C13  aromatic  1.307  0.020  1.307
 2ZU  C13  C12  single    1.506  0.020  1.506
 2ZU  C12  O11  single    1.406  0.020  1.406
 2ZU  O11  C6   single    1.350  0.020  1.350
 2ZU  C7   C6   aromatic  1.402  0.020  1.402
 2ZU  C7   C8   aromatic  1.386  0.020  1.386
 2ZU  C6   C5   aromatic  1.389  0.020  1.389
 2ZU  C8   C9   aromatic  1.385  0.020  1.385
 2ZU  C5   C4   aromatic  1.390  0.020  1.390
 2ZU  C9   C4   aromatic  1.404  0.020  1.404
 2ZU  C9   S10  aromatic  1.733  0.020  1.733
 2ZU  C4   N3   aromatic  1.377  0.020  1.377
 2ZU  S10  C2   aromatic  1.751  0.020  1.751
 2ZU  N3   C2   aromatic  1.286  0.020  1.286
 2ZU  C2   C1   single    1.486  0.020  1.486
 2ZU  C1   H1   single    0.970  0.020  1.090
 2ZU  C1   H2   single    0.970  0.020  1.090
 2ZU  C1   H3   single    0.970  0.020  1.090
 2ZU  C5   H4   single    0.930  0.020  1.080
 2ZU  C7   H5   single    0.930  0.020  1.080
 2ZU  C8   H6   single    0.930  0.020  1.080
 2ZU  C12  H7   single    0.970  0.020  1.090
 2ZU  C12  H8   single    0.970  0.020  1.090
 2ZU  C14  H9   single    0.930  0.020  1.080
 2ZU  C15  H10  single    0.930  0.020  1.080
 2ZU  C17  H11  single    0.930  0.020  1.080
 2ZU  C18  H12  single    0.930  0.020  1.080
 2ZU  C19  H13  single    0.930  0.020  1.080
 2ZU  C20  H14  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
 2ZU  H3   C1   H2   108.83  3.000
 2ZU  H3   C1   H1   108.77  3.000
 2ZU  H2   C1   H1   107.39  3.000
 2ZU  H3   C1   C2   109.82  3.000
 2ZU  H2   C1   C2   110.94  3.000
 2ZU  H1   C1   C2   111.01  3.000
 2ZU  S10  C2   N3   115.48  3.000
 2ZU  N3   C2   C1   124.76  3.000
 2ZU  S10  C2   C1   119.75  3.000
 2ZU  C4   N3   C2   111.54  3.000
 2ZU  C9   C4   C5   120.16  3.000
 2ZU  C9   C4   N3   114.91  3.000
 2ZU  C5   C4   N3   124.93  3.000
 2ZU  H4   C5   C6   120.66  3.000
 2ZU  H4   C5   C4   120.39  3.000
 2ZU  C6   C5   C4   118.95  3.000
 2ZU  O11  C6   C7   123.57  3.000
 2ZU  C7   C6   C5   120.58  3.000
 2ZU  O11  C6   C5   115.85  3.000
 2ZU  H5   C7   C8   118.13  3.000
 2ZU  H5   C7   C6   121.31  3.000
 2ZU  C8   C7   C6   120.56  3.000
 2ZU  H6   C8   C9   121.40  3.000
 2ZU  H6   C8   C7   119.72  3.000
 2ZU  C9   C8   C7   118.88  3.000
 2ZU  S10  C9   C8   130.07  3.000
 2ZU  S10  C9   C4   109.07  3.000
 2ZU  C8   C9   C4   120.87  3.000
 2ZU  C9   S10  C2    89.00  3.000
 2ZU  C12  O11  C6   119.23  3.000
 2ZU  H8   C12  H7   107.28  3.000
 2ZU  H8   C12  C13  108.66  3.000
 2ZU  H7   C12  C13  108.77  3.000
 2ZU  H8   C12  O11  111.21  3.000
 2ZU  H7   C12  O11  111.27  3.000
 2ZU  C13  C12  O11  109.57  3.000
 2ZU  N22  C13  C14  123.09  3.000
 2ZU  N22  C13  C12  114.29  3.000
 2ZU  C14  C13  C12  122.62  3.000
 2ZU  H9   C14  C15  120.46  3.000
 2ZU  H9   C14  C13  121.02  3.000
 2ZU  C15  C14  C13  118.52  3.000
 2ZU  H10  C15  C16  119.65  3.000
 2ZU  H10  C15  C14  120.47  3.000
 2ZU  C16  C15  C14  119.87  3.000
 2ZU  C21  C16  C17  119.64  3.000
 2ZU  C21  C16  C15  117.18  3.000
 2ZU  C17  C16  C15  123.19  3.000
 2ZU  H11  C17  C18  120.78  3.000
 2ZU  H11  C17  C16  118.99  3.000
 2ZU  C18  C17  C16  120.23  3.000
 2ZU  H12  C18  C19  119.57  3.000
 2ZU  H12  C18  C17  120.25  3.000
 2ZU  C19  C18  C17  120.18  3.000
 2ZU  H13  C19  C20  119.82  3.000
 2ZU  H13  C19  C18  119.41  3.000
 2ZU  C20  C19  C18  120.77  3.000
 2ZU  H14  C20  C21  118.68  3.000
 2ZU  H14  C20  C19  121.07  3.000
 2ZU  C21  C20  C19  120.24  3.000
 2ZU  N22  C21  C20  118.95  3.000
 2ZU  N22  C21  C16  122.11  3.000
 2ZU  C20  C21  C16  118.94  3.000
 2ZU  C21  N22  C13  119.23  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
 2ZU  CONST_01  C8   C9   S10  C2    180.00   0.0  0
 2ZU  CONST_02  C4   C9   S10  C2      0.00   0.0  0
 2ZU  CONST_03  C5   C4   N3   C2    180.00   0.0  0
 2ZU  CONST_04  C9   C4   N3   C2      0.00   0.0  0
 2ZU  CONST_05  C6   C5   C4   N3    180.00   0.0  0
 2ZU  CONST_06  C8   C9   C4   N3    180.00   0.0  0
 2ZU  CONST_07  S10  C9   C4   N3      0.00   0.0  0
 2ZU  CONST_08  C9   S10  C2   N3      0.00   0.0  0
 2ZU  CONST_09  C7   C6   C5   C4      0.00   0.0  0
 2ZU  CONST_10  C7   C8   C9   C4      0.00   0.0  0
 2ZU  CONST_11  S10  C2   N3   C4      0.00   0.0  0
 2ZU  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 2ZU  CONST_13  C8   C9   C4   C5      0.00   0.0  0
 2ZU  CONST_14  S10  C9   C4   C5    180.00   0.0  0
 2ZU  CONST_15  C9   C8   C7   C6      0.00   0.0  0
 2ZU  CONST_16  C9   C4   C5   C6      0.00   0.0  0
 2ZU  CONST_17  S10  C9   C8   C7    180.00   0.0  0
 2ZU  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 2ZU  CONST_19  C16  C21  N22  C13     0.00   0.0  0
 2ZU  CONST_20  C20  C21  N22  C13   180.00   0.0  0
 2ZU  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 2ZU  CONST_22  C21  C16  C15  C14     0.00   0.0  0
 2ZU  CONST_23  C21  N22  C13  C14     0.00   0.0  0
 2ZU  CONST_24  C18  C17  C16  C15   180.00   0.0  0
 2ZU  CONST_25  C20  C21  C16  C15   180.00   0.0  0
 2ZU  CONST_26  N22  C21  C16  C15     0.00   0.0  0
 2ZU  CONST_27  N22  C13  C14  C15     0.00   0.0  0
 2ZU  CONST_28  C19  C18  C17  C16     0.00   0.0  0
 2ZU  CONST_29  C19  C20  C21  C16     0.00   0.0  0
 2ZU  CONST_30  C20  C19  C18  C17     0.00   0.0  0
 2ZU  CONST_31  C20  C21  C16  C17     0.00   0.0  0
 2ZU  CONST_32  N22  C21  C16  C17   180.00   0.0  0
 2ZU  CONST_33  C21  C16  C17  C18     0.00   0.0  0
 2ZU  CONST_34  C21  C20  C19  C18     0.00   0.0  0
 2ZU  CONST_35  N22  C21  C20  C19   180.00   0.0  0
 2ZU  CONST_36  C9   S10  C2   C1    180.00   0.0  0
 2ZU  CONST_37  C4   N3   C2   C1    180.00   0.0  0
 2ZU  CONST_38  O11  C6   C5   C4    180.00   0.0  0
 2ZU  CONST_39  O11  C6   C7   C8    180.00   0.0  0
 2ZU  CONST_40  C15  C14  C13  C12   180.00   0.0  0
 2ZU  CONST_41  C21  N22  C13  C12   180.00   0.0  0
 2ZU  CONST_42  H4   C5   C4   N3      0.00   0.0  0
 2ZU  CONST_43  H6   C8   C9   C4    180.00   0.0  0
 2ZU  CONST_44  H5   C7   C6   C5    180.00   0.0  0
 2ZU  CONST_45  H10  C15  C14  C13   180.00   0.0  0
 2ZU  CONST_46  H11  C17  C16  C15     0.00   0.0  0
 2ZU  CONST_47  H12  C18  C17  C16   180.00   0.0  0
 2ZU  CONST_48  H9   C14  C15  C16   180.00   0.0  0
 2ZU  CONST_49  H14  C20  C21  C16   180.00   0.0  0
 2ZU  CONST_50  H13  C19  C18  C17   180.00   0.0  0
 2ZU  Var_01    C13  C12  O11  C6   -178.83  30.0  1
 2ZU  Var_02    C14  C13  C12  O11    -3.29  30.0  2
 2ZU  Var_03    H1   C1   C2   N3    119.75  30.0  2

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
 2ZU  plan-1  C1   0.020
 2ZU  plan-1  C2   0.020
 2ZU  plan-1  N3   0.020
 2ZU  plan-1  C4   0.020
 2ZU  plan-1  C5   0.020
 2ZU  plan-1  C6   0.020
 2ZU  plan-1  C7   0.020
 2ZU  plan-1  C8   0.020
 2ZU  plan-1  C9   0.020
 2ZU  plan-1  S10  0.020
 2ZU  plan-1  O11  0.020
 2ZU  plan-1  H4   0.020
 2ZU  plan-1  H5   0.020
 2ZU  plan-1  H6   0.020
 2ZU  plan-2  C12  0.020
 2ZU  plan-2  C13  0.020
 2ZU  plan-2  C14  0.020
 2ZU  plan-2  C15  0.020
 2ZU  plan-2  C16  0.020
 2ZU  plan-2  C17  0.020
 2ZU  plan-2  C18  0.020
 2ZU  plan-2  C19  0.020
 2ZU  plan-2  C20  0.020
 2ZU  plan-2  C21  0.020
 2ZU  plan-2  N22  0.020
 2ZU  plan-2  H9   0.020
 2ZU  plan-2  H10  0.020
 2ZU  plan-2  H11  0.020
 2ZU  plan-2  H12  0.020
 2ZU  plan-2  H13  0.020
 2ZU  plan-2  H14  0.020

