# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 12:57:52 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4
#
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
 CID  CID  '6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime'  ligand  39  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CID
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
 CID  C20   C   CR6   0   0.066   0.7922   0.4266  -3.6130
 CID  C18   C   CH2   0  -0.176   1.6115   0.3176  -2.3633
 CID  O16   O   O2    0  -0.385   0.6980   0.2521  -1.2752
 CID  N11   N   N     0  -0.111   1.3868   0.2458  -0.0986
 CID  C10   C   C1    0  -0.081   0.6200   0.1131   0.9093
 CID  C21   C   CR16  0  -0.226   0.3650  -0.7213  -4.2675
 CID  C23   C   CR6   0   0.023  -0.4137  -0.6314  -5.4108
 CID  CL26  CL  CL    0  -0.089  -0.9227  -2.0733  -6.2025
 CID  C25   C   CR6   0  -0.008  -0.7761   0.6157  -5.9082
 CID  CL27  CL  CL    0  -0.087  -1.7347   0.7491  -7.3312
 CID  C24   C   CR16  0  -0.180  -0.3579   1.7658  -5.2556
 CID  C22   C   CR16  0  -0.264   0.4177   1.6688  -4.1130
 CID  N5    N   N     0  -0.528   2.5166   0.0250   2.5140
 CID  C9    C   CR55  0   0.271   2.6320  -0.1008   3.8615
 CID  N4    N   N     0  -0.463   1.4807  -0.1319   4.4757
 CID  C1    C   CR5   0   0.097   0.5568  -0.0148   3.4784
 CID  C2    C   CR5   0   0.282   1.1678   0.0721   2.2350
 CID  C3    C   CR6   0   0.062  -0.8709  -0.0062   3.7942
 CID  C8    C   CR16  0  -0.324  -1.7807   0.7746   3.0809
 CID  C13   C   CR16  0  -0.173  -3.1304   0.7663   3.3962
 CID  C17   C   CR6   0  -0.037  -3.5750  -0.0211   4.4457
 CID  CL19  CL  CL    0  -0.110  -5.2584  -0.0358   4.8490
 CID  C12   C   CR16  0  -0.174  -2.6891  -0.7910   5.1851
 CID  C7    C   CR16  0  -0.274  -1.3448  -0.7776   4.8570
 CID  C11   C   CR15  0   0.132   3.7175   0.0497   1.8296
 CID  S14   S   S2    0   0.258   4.2859  -0.1813   4.3375
 CID  C15   C   CR15  0  -0.539   4.7616  -0.0515   2.6667
 CID  H181  H   HCH2  0   0.224   2.2673   1.1859  -2.2558
 CID  H182  H   HCH2  0   0.221   2.2376  -0.5791  -2.3876
 CID  H10   H   H     0   0.246  -0.4585   0.0104   0.8079
 CID  H21   H   HCR6  0   0.257   0.6426  -1.6974  -3.8911
 CID  H24   H   HCR6  0   0.267  -0.6373   2.7347  -5.6452
 CID  H22   H   HCR6  0   0.244   0.7379   2.5749  -3.6150
 CID  H8    H   HCR6  0   0.244  -1.4401   1.4273   2.2878
 CID  H13   H   HCR6  0   0.253  -3.8214   1.3826   2.8378
 CID  H12   H   HCR6  0   0.252  -3.0423  -1.3977   6.0079
 CID  H7    H   HCR6  0   0.242  -0.6554  -1.3841   5.4290
 CID  H11   H   HCR5  0   0.304   3.7386   0.1437   0.7579
 CID  H15   H   HCR5  0   0.283   5.8052  -0.0538   2.3986

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
 CID  C20  C18   single    1.498  0.020  1.498
 CID  C20  C21   aromatic  1.389  0.020  1.389
 CID  C20  C22   aromatic  1.390  0.020  1.390
 CID  C18  O16   single    1.422  0.020  1.422
 CID  C18  H181  single    0.970  0.020  1.090
 CID  C18  H182  single    0.970  0.020  1.090
 CID  O16  N11   single    1.363  0.020  1.363
 CID  N11  C10   double    1.273  0.020  1.273
 CID  C10  C2    single    1.435  0.020  1.435
 CID  C10  H10   single    0.930  0.020  1.080
 CID  C21  C23   aromatic  1.386  0.020  1.386
 CID  C21  H21   single    0.930  0.020  1.080
 CID  C23  CL26  single    1.722  0.020  1.722
 CID  C23  C25   aromatic  1.391  0.020  1.391
 CID  C25  CL27  single    1.721  0.020  1.721
 CID  C25  C24   aromatic  1.387  0.020  1.387
 CID  C24  C22   aromatic  1.384  0.020  1.384
 CID  C24  H24   single    0.930  0.020  1.080
 CID  C22  H22   single    0.930  0.020  1.080
 CID  N5   C9    aromatic  1.358  0.020  1.358
 CID  N5   C2    aromatic  1.378  0.020  1.378
 CID  N5   C11   aromatic  1.382  0.020  1.382
 CID  C9   N4    aromatic  1.305  0.020  1.305
 CID  C9   S14   aromatic  1.723  0.020  1.723
 CID  N4   C1    aromatic  1.365  0.020  1.365
 CID  C1   C2    aromatic  1.388  0.020  1.388
 CID  C1   C3    single    1.462  0.020  1.462
 CID  C3   C8    aromatic  1.395  0.020  1.395
 CID  C3   C7    aromatic  1.396  0.020  1.396
 CID  C8   C13   aromatic  1.386  0.020  1.386
 CID  C8   H8    single    0.930  0.020  1.080
 CID  C13  C17   aromatic  1.385  0.020  1.385
 CID  C13  H13   single    0.930  0.020  1.080
 CID  C17  CL19  single    1.731  0.020  1.731
 CID  C17  C12   aromatic  1.387  0.020  1.387
 CID  C12  C7    aromatic  1.384  0.020  1.384
 CID  C12  H12   single    0.930  0.020  1.080
 CID  C7   H7    single    0.930  0.020  1.080
 CID  C11  C15   aromatic  1.342  0.020  1.342
 CID  C11  H11   single    0.930  0.020  1.080
 CID  S14  C15   aromatic  1.742  0.020  1.742
 CID  C15  H15   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
 CID  C22   C20  C21   119.09  3.000
 CID  C22   C20  C18   120.81  3.000
 CID  C21   C20  C18   120.08  3.000
 CID  H182  C18  H181  108.05  3.000
 CID  H182  C18  O16   110.30  3.000
 CID  H181  C18  O16   110.27  3.000
 CID  H182  C18  C20   110.73  3.000
 CID  H181  C18  C20   110.62  3.000
 CID  O16   C18  C20   106.87  3.000
 CID  N11   O16  C18   109.63  3.000
 CID  C10   N11  O16   112.29  3.000
 CID  H10   C10  C2    117.51  3.000
 CID  H10   C10  N11   122.20  3.000
 CID  C2    C10  N11   120.29  3.000
 CID  H21   C21  C23   119.30  3.000
 CID  H21   C21  C20   120.18  3.000
 CID  C23   C21  C20   120.53  3.000
 CID  C25   C23  CL26  120.63  3.000
 CID  C25   C23  C21   119.97  3.000
 CID  CL26  C23  C21   119.40  3.000
 CID  C24   C25  CL27  119.52  3.000
 CID  C24   C25  C23   119.79  3.000
 CID  CL27  C25  C23   120.69  3.000
 CID  H24   C24  C22   120.34  3.000
 CID  H24   C24  C25   119.72  3.000
 CID  C22   C24  C25   119.94  3.000
 CID  H22   C22  C24   119.13  3.000
 CID  H22   C22  C20   120.18  3.000
 CID  C24   C22  C20   120.69  3.000
 CID  C11   N5   C2    138.53  3.000
 CID  C11   N5   C9    114.77  3.000
 CID  C2    N5   C9    106.69  3.000
 CID  S14   C9   N4    135.69  3.000
 CID  S14   C9   N5    111.09  3.000
 CID  N4    C9   N5    113.21  3.000
 CID  C1    N4   C9    104.55  3.000
 CID  C3    C1   C2    128.52  3.000
 CID  C3    C1   N4    120.25  3.000
 CID  C2    C1   N4    111.22  3.000
 CID  C1    C2   N5    104.32  3.000
 CID  C1    C2   C10   131.40  3.000
 CID  N5    C2   C10   124.17  3.000
 CID  C7    C3   C8    118.49  3.000
 CID  C7    C3   C1    119.51  3.000
 CID  C8    C3   C1    121.98  3.000
 CID  H8    C8   C13   118.48  3.000
 CID  H8    C8   C3    120.46  3.000
 CID  C13   C8   C3    121.03  3.000
 CID  H13   C13  C17   120.67  3.000
 CID  H13   C13  C8    120.09  3.000
 CID  C17   C13  C8    119.23  3.000
 CID  C12   C17  CL19  119.48  3.000
 CID  C12   C17  C13   120.95  3.000
 CID  CL19  C17  C13   119.57  3.000
 CID  H12   C12  C7    120.20  3.000
 CID  H12   C12  C17   120.55  3.000
 CID  C7    C12  C17   119.25  3.000
 CID  H7    C7   C12   119.22  3.000
 CID  H7    C7   C3    119.73  3.000
 CID  C12   C7   C3    121.04  3.000
 CID  H11   C11  C15   127.77  3.000
 CID  H11   C11  N5    120.78  3.000
 CID  C15   C11  N5    111.45  3.000
 CID  C15   S14  C9     89.64  3.000
 CID  H15   C15  S14   120.20  3.000
 CID  H15   C15  C11   126.76  3.000
 CID  S14   C15  C11   113.04  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
 CID  CONST_01  C25   C23  C21  C20     0.00   0.0  0
 CID  CONST_02  C25   C24  C22  C20     0.00   0.0  0
 CID  CONST_03  C24   C22  C20  C21     0.00   0.0  0
 CID  CONST_04  C24   C25  C23  C21     0.00   0.0  0
 CID  CONST_05  C22   C20  C21  C23     0.00   0.0  0
 CID  CONST_06  C22   C24  C25  C23     0.00   0.0  0
 CID  CONST_07  C1    N4   C9   N5      0.00   0.0  0
 CID  CONST_08  C15   S14  C9   N5      0.00   0.0  0
 CID  CONST_09  N4    C1   C2   N5      0.00   0.0  0
 CID  CONST_10  C3    C1   C2   N5    180.00   0.0  0
 CID  CONST_11  S14   C15  C11  N5      0.00   0.0  0
 CID  CONST_12  C1    C2   N5   C9      0.00   0.0  0
 CID  CONST_13  C15   C11  N5   C9      0.00   0.0  0
 CID  CONST_14  C2    C1   N4   C9      0.00   0.0  0
 CID  CONST_15  C3    C1   N4   C9    180.00   0.0  0
 CID  CONST_16  C11   C15  S14  C9      0.00   0.0  0
 CID  CONST_17  C2    N5   C9   N4      0.00   0.0  0
 CID  CONST_18  C11   N5   C9   N4    180.00   0.0  0
 CID  CONST_19  C15   S14  C9   N4    180.00   0.0  0
 CID  CONST_22  S14   C9   N4   C1    180.00   0.0  0
 CID  CONST_23  C11   N5   C2   C1    180.00   0.0  0
 CID  CONST_24  C13   C8   C3   C1    180.00   0.0  0
 CID  CONST_25  C12   C7   C3   C1    180.00   0.0  0
 CID  CONST_26  S14   C9   N5   C2    180.00   0.0  0
 CID  CONST_27  C15   C11  N5   C2    180.00   0.0  0
 CID  CONST_30  C17   C13  C8   C3      0.00   0.0  0
 CID  CONST_31  C17   C12  C7   C3      0.00   0.0  0
 CID  CONST_32  C12   C7   C3   C8      0.00   0.0  0
 CID  CONST_33  C12   C17  C13  C8      0.00   0.0  0
 CID  CONST_34  C7    C3   C8   C13     0.00   0.0  0
 CID  CONST_35  C7    C12  C17  C13     0.00   0.0  0
 CID  CONST_36  S14   C9   N5   C11     0.00   0.0  0
 CID  CONST_37  CL26  C23  C21  C20   180.00   0.0  0
 CID  CONST_38  C23   C21  C20  C18   180.00   0.0  0
 CID  CONST_39  C24   C22  C20  C18   180.00   0.0  0
 CID  CONST_40  C9    N5   C2   C10   180.00   0.0  0
 CID  CONST_41  C11   N5   C2   C10     0.00   0.0  0
 CID  CONST_42  N4    C1   C2   C10   180.00   0.0  0
 CID  CONST_43  C3    C1   C2   C10     0.00   0.0  0
 CID  CONST_44  CL27  C25  C23  C21   180.00   0.0  0
 CID  CONST_45  C24   C25  C23  CL26  180.00   0.0  0
 CID  CONST_46  C22   C24  C25  CL27  180.00   0.0  0
 CID  CONST_47  CL19  C17  C13  C8    180.00   0.0  0
 CID  CONST_48  C7    C12  C17  CL19  180.00   0.0  0
 CID  CONST_49  H24   C24  C22  C20   180.00   0.0  0
 CID  CONST_50  H22   C22  C20  C21   180.00   0.0  0
 CID  CONST_51  H21   C21  C23  C25   180.00   0.0  0
 CID  CONST_52  H15   C15  C11  N5    180.00   0.0  0
 CID  CONST_53  H11   C11  N5   C9    180.00   0.0  0
 CID  CONST_54  H8    C8   C3   C1      0.00   0.0  0
 CID  CONST_55  H7    C7   C3   C1      0.00   0.0  0
 CID  CONST_56  H13   C13  C8   C3    180.00   0.0  0
 CID  CONST_57  H12   C12  C7   C3    180.00   0.0  0
 CID  Var_01    C21   C20  C18  O16   -88.59  30.0  3
 CID  Var_02    N5    C2   C10  N11    -7.23  30.0  2
 CID  Var_03    C2    C10  N11  O16   179.43   0.0  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
 CID  plan-1  C20   0.020
 CID  plan-1  C18   0.020
 CID  plan-1  C21   0.020
 CID  plan-1  C23   0.020
 CID  plan-1  CL26  0.020
 CID  plan-1  C25   0.020
 CID  plan-1  CL27  0.020
 CID  plan-1  C24   0.020
 CID  plan-1  C22   0.020
 CID  plan-1  H21   0.020
 CID  plan-1  H24   0.020
 CID  plan-1  H22   0.020
 CID  plan-2  C1    0.020
 CID  plan-2  C3    0.020
 CID  plan-2  C8    0.020
 CID  plan-2  C13   0.020
 CID  plan-2  C17   0.020
 CID  plan-2  CL19  0.020
 CID  plan-2  C12   0.020
 CID  plan-2  C7    0.020
 CID  plan-2  H8    0.020
 CID  plan-2  H13   0.020
 CID  plan-2  H12   0.020
 CID  plan-2  H7    0.020
 CID  plan-3  C10   0.020
 CID  plan-3  N5    0.020
 CID  plan-3  C9    0.020
 CID  plan-3  N4    0.020
 CID  plan-3  C1    0.020
 CID  plan-3  C2    0.020
 CID  plan-3  C3    0.020
 CID  plan-3  C11   0.020
 CID  plan-3  S14   0.020
 CID  plan-3  C15   0.020
 CID  plan-3  H11   0.020
 CID  plan-3  H15   0.020
 CID  plan-4  O16   0.020
 CID  plan-4  N11   0.020
 CID  plan-4  C10   0.020
 CID  plan-4  C2    0.020
 CID  plan-4  H10   0.020

