# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:56:11 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
#
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
 CP9  CP9  3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one  ligand  43  27  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CP9
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
 CP9  S1    S  S2    0   0.150  -1.9322  -0.8158  -4.8330
 CP9  C2    C  CR5   0   0.359  -2.3044   0.4341  -3.6255
 CP9  N3    N  NR5   0  -0.570  -1.1389   0.9338  -3.1179
 CP9  C4    C  CR56  0   0.551   0.0242   0.3794  -3.6288
 CP9  C5    C  CR56  0  -0.276  -0.2191  -0.6038  -4.5873
 CP9  C6    C  CR16  0  -0.284   0.8203  -1.2706  -5.2113
 CP9  C7    C  CR16  0  -0.267   2.1225  -0.9380  -4.8618
 CP9  C8    C  CR16  0  -0.258   2.3680   0.0446  -3.9084
 CP9  C9    C  CR16  0  -0.298   1.3250   0.7133  -3.2816
 CP9  C10   C  CH2   0  -0.400  -1.1273   1.9595  -2.0946
 CP9  C11   C  CR6   0   0.106  -0.6477   1.4466  -0.7601
 CP9  C12   C  CR16  0  -0.304   0.1569   2.2503   0.0392
 CP9  C13   C  CR16  0  -0.248   0.5829   1.8131   1.2840
 CP9  C14   C  CR6   0   0.265   0.2195   0.5497   1.7246
 CP9  C15   C  CR16  0  -0.249  -0.5826  -0.2652   0.9371
 CP9  C16   C  CR16  0  -0.281  -1.0185   0.1885  -0.2969
 CP9  N17   N  NR5   0  -0.637   0.6606   0.0853   2.9878
 CP9  C18   C  CR5   0   0.424   1.9516  -0.2293   3.3520
 CP9  N19   N  N     0  -0.466   2.0357  -0.6428   4.5830
 CP9  C20   C  CR56  0   0.059   0.7510  -0.6078   5.0689
 CP9  C21   C  CR56  0   0.410  -0.1293  -0.1576   4.0781
 CP9  C22   C  CR16  0  -0.360  -1.4882  -0.0349   4.3254
 CP9  C23   C  CR16  0  -0.094  -1.8868  -0.3899   5.6023
 CP9  N24   N  N     0  -0.415  -1.0655  -0.8239   6.5676
 CP9  C25   C  CR16  0  -0.127   0.2288  -0.9334   6.3155
 CP9  C26   C  CH3   0  -0.761   3.0837  -0.1092   2.4017
 CP9  O27   O  OC    0  -0.437  -3.4255   0.7636  -3.3214
 CP9  H6    H  HCR6  0   0.277   0.6239  -2.0323  -5.9539
 CP9  H7    H  HCR6  0   0.266   2.9487  -1.4488  -5.3373
 CP9  H8    H  HCR6  0   0.267   3.3867   0.2942  -3.6444
 CP9  H9    H  HCR6  0   0.281   1.5318   1.4733  -2.5403
 CP9  H101  H  HCH2  0   0.309  -2.1416   2.3487  -2.0061
 CP9  H102  H  HCH2  0   0.292  -0.5049   2.7903  -2.4320
 CP9  H12   H  HCR6  0   0.270   0.4561   3.2321  -0.3067
 CP9  H13   H  HCR6  0   0.281   1.1989   2.4507   1.9045
 CP9  H15   H  HCR6  0   0.280  -0.8595  -1.2531   1.2821
 CP9  H16   H  HCR6  0   0.265  -1.6407  -0.4597  -0.9006
 CP9  H22   H  HCR6  0   0.280  -2.2005   0.3073   3.5868
 CP9  H23   H  HCR6  0   0.262  -2.9356  -0.3221   5.8672
 CP9  H25   H  HCR6  0   0.263   0.8704  -1.2867   7.1162
 CP9  H261  H  HCH3  0   0.267   2.8632  -0.6147   1.4610
 CP9  H262  H  HCH3  0   0.272   3.3026   0.9336   2.1696
 CP9  H263  H  HCH3  0   0.277   3.9724  -0.5564   2.8386

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
 CP9  S1   C2    aromatic  1.777  0.020  1.777
 CP9  S1   C5    aromatic  1.744  0.020  1.744
 CP9  C2   N3    aromatic  1.366  0.020  1.366
 CP9  C2   O27   double    1.207  0.020  1.207
 CP9  N3   C4    aromatic  1.386  0.020  1.386
 CP9  N3   C10   single    1.449  0.020  1.449
 CP9  C4   C5    aromatic  1.394  0.020  1.394
 CP9  C4   C9    aromatic  1.387  0.020  1.387
 CP9  C5   C6    aromatic  1.384  0.020  1.384
 CP9  C6   C7    aromatic  1.389  0.020  1.389
 CP9  C6   H6    single    0.930  0.020  1.080
 CP9  C7   C8    aromatic  1.391  0.020  1.391
 CP9  C7   H7    single    0.930  0.020  1.080
 CP9  C8   C9    aromatic  1.388  0.020  1.388
 CP9  C8   H8    single    0.930  0.020  1.080
 CP9  C9   H9    single    0.930  0.020  1.080
 CP9  C10  C11   single    1.508  0.020  1.508
 CP9  C10  H101  single    0.970  0.020  1.090
 CP9  C10  H102  single    0.970  0.020  1.090
 CP9  C11  C12   aromatic  1.390  0.020  1.390
 CP9  C11  C16   aromatic  1.391  0.020  1.391
 CP9  C12  C13   aromatic  1.386  0.020  1.386
 CP9  C12  H12   single    0.930  0.020  1.080
 CP9  C13  C14   aromatic  1.387  0.020  1.387
 CP9  C13  H13   single    0.930  0.020  1.080
 CP9  C14  C15   aromatic  1.388  0.020  1.388
 CP9  C14  N17   single    1.416  0.020  1.416
 CP9  C15  C16   aromatic  1.385  0.020  1.385
 CP9  C15  H15   single    0.930  0.020  1.080
 CP9  C16  H16   single    0.930  0.020  1.080
 CP9  N17  C18   aromatic  1.378  0.020  1.378
 CP9  N17  C21   aromatic  1.368  0.020  1.368
 CP9  C18  N19   aromatic  1.301  0.020  1.301
 CP9  C18  C26   single    1.483  0.020  1.483
 CP9  N19  C20   aromatic  1.374  0.020  1.374
 CP9  C20  C21   aromatic  1.400  0.020  1.400
 CP9  C20  C25   aromatic  1.390  0.020  1.390
 CP9  C21  C22   aromatic  1.387  0.020  1.387
 CP9  C22  C23   aromatic  1.384  0.020  1.384
 CP9  C22  H22   single    0.930  0.020  1.080
 CP9  C23  N24   aromatic  1.340  0.020  1.340
 CP9  C23  H23   single    0.930  0.020  1.080
 CP9  N24  C25   aromatic  1.323  0.020  1.323
 CP9  C25  H25   single    0.930  0.020  1.080
 CP9  C26  H261  single    0.970  0.020  1.090
 CP9  C26  H262  single    0.970  0.020  1.090
 CP9  C26  H263  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
 CP9  C5    S1   C2     91.41  3.000
 CP9  O27   C2   N3    126.79  3.000
 CP9  O27   C2   S1    123.88  3.000
 CP9  N3    C2   S1    109.33  3.000
 CP9  C10   N3   C4    122.47  3.000
 CP9  C10   N3   C2    121.88  3.000
 CP9  C4    N3   C2    115.64  3.000
 CP9  C9    C4   C5    120.35  3.000
 CP9  C9    C4   N3    126.75  3.000
 CP9  C5    C4   N3    112.89  3.000
 CP9  C6    C5   C4    121.25  3.000
 CP9  C6    C5   S1    128.02  3.000
 CP9  C4    C5   S1    110.73  3.000
 CP9  H6    C6   C7    120.78  3.000
 CP9  H6    C6   C5    120.83  3.000
 CP9  C7    C6   C5    118.39  3.000
 CP9  H7    C7   C8    120.02  3.000
 CP9  H7    C7   C6    119.51  3.000
 CP9  C8    C7   C6    120.47  3.000
 CP9  H8    C8   C9    119.09  3.000
 CP9  H8    C8   C7    119.78  3.000
 CP9  C9    C8   C7    121.14  3.000
 CP9  H9    C9   C8    120.28  3.000
 CP9  H9    C9   C4    121.33  3.000
 CP9  C8    C9   C4    118.39  3.000
 CP9  H102  C10  H101  106.50  3.000
 CP9  H102  C10  C11   110.55  3.000
 CP9  H101  C10  C11   110.21  3.000
 CP9  H102  C10  N3    108.97  3.000
 CP9  H101  C10  N3    107.62  3.000
 CP9  C11   C10  N3    112.75  3.000
 CP9  C16   C11  C12   119.06  3.000
 CP9  C16   C11  C10   121.17  3.000
 CP9  C12   C11  C10   119.76  3.000
 CP9  H12   C12  C13   119.19  3.000
 CP9  H12   C12  C11   120.03  3.000
 CP9  C13   C12  C11   120.79  3.000
 CP9  H13   C13  C14   120.26  3.000
 CP9  H13   C13  C12   120.26  3.000
 CP9  C14   C13  C12   119.48  3.000
 CP9  N17   C14  C15   119.56  3.000
 CP9  N17   C14  C13   120.04  3.000
 CP9  C15   C14  C13   120.40  3.000
 CP9  H15   C15  C16   120.16  3.000
 CP9  H15   C15  C14   120.18  3.000
 CP9  C16   C15  C14   119.66  3.000
 CP9  H16   C16  C15   118.79  3.000
 CP9  H16   C16  C11   120.60  3.000
 CP9  C15   C16  C11   120.61  3.000
 CP9  C21   N17  C18   106.85  3.000
 CP9  C21   N17  C14   126.10  3.000
 CP9  C18   N17  C14   127.04  3.000
 CP9  C26   C18  N19   125.63  3.000
 CP9  C26   C18  N17   121.83  3.000
 CP9  N19   C18  N17   112.53  3.000
 CP9  C20   N19  C18   105.43  3.000
 CP9  C25   C20  C21   118.29  3.000
 CP9  C25   C20  N19   131.47  3.000
 CP9  C21   C20  N19   110.24  3.000
 CP9  C22   C21  C20   121.24  3.000
 CP9  C22   C21  N17   133.81  3.000
 CP9  C20   C21  N17   104.96  3.000
 CP9  H22   C22  C23   121.44  3.000
 CP9  H22   C22  C21   123.47  3.000
 CP9  C23   C22  C21   115.09  3.000
 CP9  H23   C23  N24   115.94  3.000
 CP9  H23   C23  C22   119.22  3.000
 CP9  N24   C23  C22   124.84  3.000
 CP9  C25   N24  C23   119.29  3.000
 CP9  H25   C25  N24   117.69  3.000
 CP9  H25   C25  C20   121.05  3.000
 CP9  N24   C25  C20   121.25  3.000
 CP9  H263  C26  H262  108.35  3.000
 CP9  H263  C26  H261  108.75  3.000
 CP9  H262  C26  H261  107.47  3.000
 CP9  H263  C26  C18   109.48  3.000
 CP9  H262  C26  C18   111.54  3.000
 CP9  H261  C26  C18   111.16  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
 CP9  CONST_01  C4    N3   C2   S1     0.00   0.0  0
 CP9  CONST_02  N3    C4   C5   S1     0.00   0.0  0
 CP9  CONST_03  C9    C4   C5   S1   180.00   0.0  0
 CP9  CONST_04  C7    C6   C5   S1   180.00   0.0  0
 CP9  CONST_05  C4    C5   S1   C2     0.00   0.0  0
 CP9  CONST_06  C6    C5   S1   C2   180.00   0.0  0
 CP9  CONST_07  C5    C4   N3   C2     0.00   0.0  0
 CP9  CONST_08  C9    C4   N3   C2   180.00   0.0  0
 CP9  CONST_09  C5    S1   C2   N3     0.00   0.0  0
 CP9  CONST_10  C6    C5   C4   N3   180.00   0.0  0
 CP9  CONST_11  C8    C9   C4   N3   180.00   0.0  0
 CP9  CONST_12  C7    C6   C5   C4     0.00   0.0  0
 CP9  CONST_13  C7    C8   C9   C4     0.00   0.0  0
 CP9  CONST_14  C8    C9   C4   C5     0.00   0.0  0
 CP9  CONST_15  C8    C7   C6   C5     0.00   0.0  0
 CP9  CONST_16  C9    C4   C5   C6     0.00   0.0  0
 CP9  CONST_17  C9    C8   C7   C6     0.00   0.0  0
 CP9  CONST_18  C14   C13  C12  C11    0.00   0.0  0
 CP9  CONST_19  C14   C15  C16  C11    0.00   0.0  0
 CP9  CONST_20  C15   C16  C11  C12    0.00   0.0  0
 CP9  CONST_21  C15   C14  C13  C12    0.00   0.0  0
 CP9  CONST_22  N17   C14  C13  C12  180.00   0.0  0
 CP9  CONST_23  C16   C11  C12  C13    0.00   0.0  0
 CP9  CONST_24  C16   C15  C14  C13    0.00   0.0  0
 CP9  CONST_27  N19   C18  N17  C14  180.00   0.0  0
 CP9  CONST_28  C20   C21  N17  C14  180.00   0.0  0
 CP9  CONST_29  C22   C21  N17  C14    0.00   0.0  0
 CP9  CONST_32  N17   C14  C15  C16  180.00   0.0  0
 CP9  CONST_33  C20   N19  C18  N17    0.00   0.0  0
 CP9  CONST_34  N19   C20  C21  N17    0.00   0.0  0
 CP9  CONST_35  C25   C20  C21  N17  180.00   0.0  0
 CP9  CONST_36  C23   C22  C21  N17  180.00   0.0  0
 CP9  CONST_37  C20   C21  N17  C18    0.00   0.0  0
 CP9  CONST_38  C22   C21  N17  C18  180.00   0.0  0
 CP9  CONST_39  C21   C20  N19  C18    0.00   0.0  0
 CP9  CONST_40  C25   C20  N19  C18  180.00   0.0  0
 CP9  CONST_41  C21   N17  C18  N19    0.00   0.0  0
 CP9  CONST_42  C22   C21  C20  N19  180.00   0.0  0
 CP9  CONST_43  N24   C25  C20  N19  180.00   0.0  0
 CP9  CONST_44  C23   C22  C21  C20    0.00   0.0  0
 CP9  CONST_45  C23   N24  C25  C20    0.00   0.0  0
 CP9  CONST_46  N24   C25  C20  C21    0.00   0.0  0
 CP9  CONST_47  N24   C23  C22  C21    0.00   0.0  0
 CP9  CONST_48  C25   C20  C21  C22    0.00   0.0  0
 CP9  CONST_49  C25   N24  C23  C22    0.00   0.0  0
 CP9  CONST_50  C10   N3   C2   S1   180.00   0.0  0
 CP9  CONST_51  O27   C2   N3   C4   180.00   0.0  0
 CP9  CONST_52  O27   C2   S1   C5   180.00   0.0  0
 CP9  CONST_53  C10   N3   C4   C5   180.00   0.0  0
 CP9  CONST_54  C10   N3   C4   C9     0.00   0.0  0
 CP9  CONST_55  C13   C12  C11  C10  180.00   0.0  0
 CP9  CONST_56  C15   C16  C11  C10  180.00   0.0  0
 CP9  CONST_57  C26   C18  N17  C14    0.00   0.0  0
 CP9  CONST_58  C26   C18  N19  C20  180.00   0.0  0
 CP9  CONST_59  C26   C18  N17  C21  180.00   0.0  0
 CP9  CONST_60  H6    C6   C5   S1     0.00   0.0  0
 CP9  CONST_61  H9    C9   C4   N3     0.00   0.0  0
 CP9  CONST_62  H8    C8   C9   C4   180.00   0.0  0
 CP9  CONST_63  H7    C7   C6   C5   180.00   0.0  0
 CP9  CONST_64  H13   C13  C12  C11  180.00   0.0  0
 CP9  CONST_65  H15   C15  C16  C11  180.00   0.0  0
 CP9  CONST_66  H16   C16  C11  C12  180.00   0.0  0
 CP9  CONST_67  H12   C12  C13  C14  180.00   0.0  0
 CP9  CONST_68  H22   C22  C21  N17    0.00   0.0  0
 CP9  CONST_69  H25   C25  C20  N19    0.00   0.0  0
 CP9  CONST_70  H23   C23  C22  C21  180.00   0.0  0
 CP9  CONST_71  O27   C2   N3   C10    0.00   0.0  0
 CP9  Var_01    C11   C10  N3   C2   110.29  30.0  2
 CP9  Var_02    C12   C11  C10  N3   141.68  30.0  2
 CP9  Var_03    H261  C26  C18  N17  -50.68  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
 CP9  plan-1  C10  0.020
 CP9  plan-1  C11  0.020
 CP9  plan-1  C12  0.020
 CP9  plan-1  C13  0.020
 CP9  plan-1  C14  0.020
 CP9  plan-1  C15  0.020
 CP9  plan-1  C16  0.020
 CP9  plan-1  N17  0.020
 CP9  plan-1  H12  0.020
 CP9  plan-1  H13  0.020
 CP9  plan-1  H15  0.020
 CP9  plan-1  H16  0.020
 CP9  plan-2  S1   0.020
 CP9  plan-2  C2   0.020
 CP9  plan-2  N3   0.020
 CP9  plan-2  C4   0.020
 CP9  plan-2  C5   0.020
 CP9  plan-2  C6   0.020
 CP9  plan-2  C7   0.020
 CP9  plan-2  C8   0.020
 CP9  plan-2  C9   0.020
 CP9  plan-2  C10  0.020
 CP9  plan-2  O27  0.020
 CP9  plan-2  H6   0.020
 CP9  plan-2  H7   0.020
 CP9  plan-2  H8   0.020
 CP9  plan-2  H9   0.020
 CP9  plan-3  C14  0.020
 CP9  plan-3  N17  0.020
 CP9  plan-3  C18  0.020
 CP9  plan-3  N19  0.020
 CP9  plan-3  C20  0.020
 CP9  plan-3  C21  0.020
 CP9  plan-3  C22  0.020
 CP9  plan-3  C23  0.020
 CP9  plan-3  N24  0.020
 CP9  plan-3  C25  0.020
 CP9  plan-3  C26  0.020
 CP9  plan-3  H22  0.020
 CP9  plan-3  H23  0.020
 CP9  plan-3  H25  0.020

