# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:44:39 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
#
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
 4JG  4JG  1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]ethanone  ligand  34  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4JG
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
 4JG  O3   O  O     0  -0.415   5.3293   1.5857  -0.1602
 4JG  C1   C  C     0   0.349   4.8646   0.4599  -0.1079
 4JG  C2   C  CH3   0  -0.802   5.7476  -0.7593  -0.0646
 4JG  C4   C  CR5   0  -0.426   3.4264   0.2414  -0.0843
 4JG  C8   C  CR5   0   0.432   2.4189   1.1780  -0.1191
 4JG  C9   C  CH3   0  -0.725   2.5926   2.6568  -0.1903
 4JG  N7   N  N     0  -0.465   1.1589   0.6792  -0.0840
 4JG  C6   C  CR5   0   0.336   1.1535  -0.6243  -0.0248
 4JG  S5   S  S2    0   0.207   2.7252  -1.3546  -0.0040
 4JG  N10  N  NH1   0  -0.766   0.0545  -1.4027   0.0186
 4JG  C11  C  CR6   0   0.366  -1.2892  -1.0262   0.0215
 4JG  C16  C  CR16  0  -0.402  -1.7441   0.2705   0.0111
 4JG  C15  C  CR66  0   0.159  -3.1329   0.5372   0.0209
 4JG  C20  C  CR16  0  -0.324  -3.6231   1.8649   0.0154
 4JG  C19  C  CR16  0  -0.254  -4.9694   2.1135   0.0301
 4JG  C18  C  CR16  0  -0.265  -5.8935   1.0481   0.0486
 4JG  C17  C  CR16  0  -0.307  -5.4477  -0.2463   0.0505
 4JG  C14  C  CR66  0   0.093  -4.0641  -0.5308   0.0391
 4JG  C13  C  CR16  0  -0.301  -3.5630  -1.8542   0.0481
 4JG  C12  C  CR16  0  -0.347  -2.2225  -2.0972   0.0402
 4JG  H1   H  HCH3  0   0.273   6.7966  -0.4717  -0.0787
 4JG  H2   H  HCH3  0   0.268   5.5601  -1.3460   0.8373
 4JG  H3   H  HCH3  0   0.269   5.5544  -1.4120  -0.9189
 4JG  H4   H  HCH3  0   0.257   3.1422   2.9510  -1.0838
 4JG  H5   H  HCH3  0   0.250   1.6179   3.1387  -0.2081
 4JG  H6   H  HCH3  0   0.257   3.1520   3.0332   0.6656
 4JG  H7   H  HNH1  0   0.428   0.2140  -2.3985   0.0533
 4JG  H8   H  HCR6  0   0.293  -1.0524   1.0980  -0.0033
 4JG  H9   H  HCR6  0   0.254  -2.9154   2.6850   0.0010
 4JG  H10  H  HCR6  0   0.257  -5.3299   3.1342   0.0277
 4JG  H11  H  HCR6  0   0.257  -6.9552   1.2570   0.0594
 4JG  H12  H  HCR6  0   0.256  -6.1528  -1.0684   0.0633
 4JG  H13  H  HCR6  0   0.262  -4.2590  -2.6840   0.0620
 4JG  H14  H  HCR6  0   0.276  -1.8599  -3.1187   0.0469

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
 4JG  C9   C8   single    1.491  0.020  1.491
 4JG  N7   C8   aromatic  1.355  0.020  1.355
 4JG  N7   C6   aromatic  1.305  0.020  1.305
 4JG  N10  C6   single    1.347  0.020  1.347
 4JG  N10  C11  single    1.395  0.020  1.395
 4JG  C12  C11  aromatic  1.421  0.020  1.421
 4JG  C12  C13  aromatic  1.362  0.020  1.362
 4JG  C8   C4   aromatic  1.376  0.020  1.376
 4JG  C6   S5   aromatic  1.733  0.020  1.733
 4JG  C11  C16  aromatic  1.374  0.020  1.374
 4JG  C13  C14  aromatic  1.415  0.020  1.415
 4JG  C4   S5   aromatic  1.745  0.020  1.745
 4JG  C4   C1   single    1.455  0.020  1.455
 4JG  C16  C15  aromatic  1.414  0.020  1.414
 4JG  C14  C15  aromatic  1.417  0.020  1.417
 4JG  C14  C17  aromatic  1.413  0.020  1.413
 4JG  C15  C20  aromatic  1.415  0.020  1.415
 4JG  C2   C1   single    1.506  0.020  1.506
 4JG  C17  C18  aromatic  1.369  0.020  1.369
 4JG  C1   O3   double    1.219  0.020  1.219
 4JG  C20  C19  aromatic  1.369  0.020  1.369
 4JG  C18  C19  aromatic  1.410  0.020  1.410
 4JG  C2   H1   single    0.970  0.020  1.090
 4JG  C2   H2   single    0.970  0.020  1.090
 4JG  C2   H3   single    0.970  0.020  1.090
 4JG  C9   H4   single    0.970  0.020  1.090
 4JG  C9   H5   single    0.970  0.020  1.090
 4JG  C9   H6   single    0.970  0.020  1.090
 4JG  N10  H7   single    0.860  0.020  1.020
 4JG  C16  H8   single    0.930  0.020  1.080
 4JG  C20  H9   single    0.930  0.020  1.080
 4JG  C19  H10  single    0.930  0.020  1.080
 4JG  C18  H11  single    0.930  0.020  1.080
 4JG  C17  H12  single    0.930  0.020  1.080
 4JG  C13  H13  single    0.930  0.020  1.080
 4JG  C12  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
 4JG  C4   C1   C2   117.23  3.000
 4JG  C2   C1   O3   121.69  3.000
 4JG  C4   C1   O3   121.07  3.000
 4JG  H3   C2   H2   107.13  3.000
 4JG  H3   C2   H1   108.57  3.000
 4JG  H2   C2   H1   108.56  3.000
 4JG  H3   C2   C1   110.95  3.000
 4JG  H2   C2   C1   110.97  3.000
 4JG  H1   C2   C1   110.55  3.000
 4JG  S5   C4   C8   109.24  3.000
 4JG  S5   C4   C1   122.36  3.000
 4JG  C8   C4   C1   128.40  3.000
 4JG  N7   C8   C9   118.33  3.000
 4JG  N7   C8   C4   115.43  3.000
 4JG  C9   C8   C4   126.23  3.000
 4JG  H6   C9   H5   108.66  3.000
 4JG  H6   C9   H4   106.98  3.000
 4JG  H5   C9   H4   108.60  3.000
 4JG  H6   C9   C8   111.41  3.000
 4JG  H5   C9   C8   109.63  3.000
 4JG  H4   C9   C8   111.46  3.000
 4JG  C6   N7   C8   111.88  3.000
 4JG  N10  C6   S5   119.73  3.000
 4JG  S5   C6   N7   114.68  3.000
 4JG  N10  C6   N7   125.59  3.000
 4JG  C6   S5   C4    88.77  3.000
 4JG  H7   N10  C11  114.74  3.000
 4JG  H7   N10  C6   116.25  3.000
 4JG  C11  N10  C6   129.02  3.000
 4JG  C12  C11  C16  119.60  3.000
 4JG  C16  C11  N10  124.99  3.000
 4JG  C12  C11  N10  115.41  3.000
 4JG  H8   C16  C15  119.02  3.000
 4JG  H8   C16  C11  120.78  3.000
 4JG  C15  C16  C11  120.20  3.000
 4JG  C14  C15  C20  118.65  3.000
 4JG  C20  C15  C16  121.14  3.000
 4JG  C14  C15  C16  120.22  3.000
 4JG  H9   C20  C19  120.34  3.000
 4JG  H9   C20  C15  118.94  3.000
 4JG  C19  C20  C15  120.72  3.000
 4JG  H10  C19  C18  119.60  3.000
 4JG  H10  C19  C20  119.91  3.000
 4JG  C18  C19  C20  120.48  3.000
 4JG  H11  C18  C17  120.13  3.000
 4JG  H11  C18  C19  119.81  3.000
 4JG  C17  C18  C19  120.06  3.000
 4JG  H12  C17  C14  119.00  3.000
 4JG  H12  C17  C18  120.38  3.000
 4JG  C14  C17  C18  120.62  3.000
 4JG  C13  C14  C17  122.35  3.000
 4JG  C17  C14  C15  119.47  3.000
 4JG  C13  C14  C15  118.18  3.000
 4JG  H13  C13  C12  119.72  3.000
 4JG  H13  C13  C14  119.27  3.000
 4JG  C12  C13  C14  121.01  3.000
 4JG  H14  C12  C13  119.81  3.000
 4JG  H14  C12  C11  119.39  3.000
 4JG  C13  C12  C11  120.80  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
 4JG  CONST_01  C6   N7   C8   C4      0.00   0.0  0
 4JG  CONST_02  N7   C6   S5   C4      0.00   0.0  0
 4JG  CONST_03  S5   C6   N7   C8      0.00   0.0  0
 4JG  CONST_04  C6   S5   C4   C8      0.00   0.0  0
 4JG  CONST_05  S5   C4   C8   N7      0.00   0.0  0
 4JG  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 4JG  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 4JG  CONST_08  C20  C15  C16  C11   180.00   0.0  0
 4JG  CONST_09  C13  C12  C11  C16     0.00   0.0  0
 4JG  CONST_10  C13  C14  C15  C16     0.00   0.0  0
 4JG  CONST_11  C17  C14  C15  C16   180.00   0.0  0
 4JG  CONST_12  C19  C20  C15  C16   180.00   0.0  0
 4JG  CONST_13  C12  C11  C16  C15     0.00   0.0  0
 4JG  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 4JG  CONST_15  C18  C17  C14  C15     0.00   0.0  0
 4JG  CONST_16  C18  C19  C20  C15     0.00   0.0  0
 4JG  CONST_17  C13  C14  C15  C20   180.00   0.0  0
 4JG  CONST_18  C17  C14  C15  C20     0.00   0.0  0
 4JG  CONST_19  C17  C18  C19  C20     0.00   0.0  0
 4JG  CONST_20  C14  C15  C20  C19     0.00   0.0  0
 4JG  CONST_21  C14  C17  C18  C19     0.00   0.0  0
 4JG  CONST_22  C13  C14  C17  C18   180.00   0.0  0
 4JG  CONST_23  C12  C13  C14  C17   180.00   0.0  0
 4JG  CONST_24  N7   C8   C4   C1    180.00   0.0  0
 4JG  CONST_25  C6   S5   C4   C1    180.00   0.0  0
 4JG  CONST_26  N10  C6   S5   C4    180.00   0.0  0
 4JG  CONST_27  N10  C6   N7   C8    180.00   0.0  0
 4JG  CONST_28  C6   N7   C8   C9    180.00   0.0  0
 4JG  CONST_29  S5   C4   C8   C9    180.00   0.0  0
 4JG  CONST_30  C13  C12  C11  N10   180.00   0.0  0
 4JG  CONST_31  C15  C16  C11  N10   180.00   0.0  0
 4JG  CONST_32  H13  C13  C12  C11   180.00   0.0  0
 4JG  CONST_33  H14  C12  C11  C16   180.00   0.0  0
 4JG  CONST_34  H9   C20  C15  C16     0.00   0.0  0
 4JG  CONST_35  H12  C17  C14  C15   180.00   0.0  0
 4JG  CONST_36  H10  C19  C20  C15   180.00   0.0  0
 4JG  CONST_37  H8   C16  C15  C20     0.00   0.0  0
 4JG  CONST_38  H11  C18  C19  C20   180.00   0.0  0
 4JG  Var_01    C11  N10  C6   N7     -0.54  30.0  2
 4JG  Var_02    C12  C11  N10  C6    178.50  30.0  2
 4JG  Var_03    C8   C4   C1   O3      0.27  30.0  2
 4JG  Var_04    H4   C9   C8   C4     59.49  30.0  2
 4JG  Var_05    H1   C2   C1   C4   -179.52  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
 4JG  plan-1  C1   0.020
 4JG  plan-1  C4   0.020
 4JG  plan-1  C8   0.020
 4JG  plan-1  C9   0.020
 4JG  plan-1  N7   0.020
 4JG  plan-1  C6   0.020
 4JG  plan-1  S5   0.020
 4JG  plan-1  N10  0.020
 4JG  plan-2  N10  0.020
 4JG  plan-2  C11  0.020
 4JG  plan-2  C16  0.020
 4JG  plan-2  C15  0.020
 4JG  plan-2  C20  0.020
 4JG  plan-2  C19  0.020
 4JG  plan-2  C18  0.020
 4JG  plan-2  C17  0.020
 4JG  plan-2  C14  0.020
 4JG  plan-2  C13  0.020
 4JG  plan-2  C12  0.020
 4JG  plan-2  H8   0.020
 4JG  plan-2  H9   0.020
 4JG  plan-2  H10  0.020
 4JG  plan-2  H11  0.020
 4JG  plan-2  H12  0.020
 4JG  plan-2  H13  0.020
 4JG  plan-2  H14  0.020
 4JG  plan-3  O3   0.020
 4JG  plan-3  C1   0.020
 4JG  plan-3  C2   0.020
 4JG  plan-3  C4   0.020

