# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:56:38 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1sc2nccn2c1C
#
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
 535  535  'ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate'  ligand  24  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_535
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
 535  N1    N  N     0  -0.462  -2.8092   1.5218  -0.0384
 535  C2    C  CR55  0   0.287  -1.6834   0.8726  -0.0259
 535  N3    N  N     0  -0.510  -1.8522  -0.4824  -0.0058
 535  C4    C  CR15  0  -0.105  -3.2087  -0.7135  -0.0056
 535  C5    C  CR15  0  -0.210  -3.7643   0.5328  -0.0259
 535  C6    C  CR5   0   0.589  -0.7031  -1.2369   0.0071
 535  C7    C  CR5   0  -0.524   0.3893  -0.4297  -0.0043
 535  S8    S  S2    0   0.249  -0.0093   1.2833  -0.0278
 535  C9    C  CH3   0  -0.746  -0.8215  -2.7137   0.0327
 535  C10   C  C     0   0.593   1.7993  -0.8247  -0.0053
 535  O11   O  O2    0  -0.468   2.5712   0.2491   0.0151
 535  C12   C  CH2   0  -0.178   3.9988   0.0706  -0.0022
 535  C13   C  CH3   0  -0.687   4.6320   1.4367   0.0895
 535  O14   O  O     0  -0.439   2.2064  -1.9612  -0.0243
 535  H4    H  HCR5  0   0.307  -3.6359  -1.7011   0.0077
 535  H5    H  HCR5  0   0.266  -4.8157   0.7738  -0.0324
 535  H9    H  HCH3  0   0.275  -1.3472  -3.0623  -0.8583
 535  H9A   H  HCH3  0   0.286   0.1480  -3.1943   0.0746
 535  H9B   H  HCH3  0   0.274  -1.4054  -3.0261   0.9005
 535  H12   H  HCH2  0   0.242   4.2984  -0.5570   0.8388
 535  H12A  H  HCH2  0   0.242   4.2877  -0.4352  -0.9254
 535  H13   H  HCH3  0   0.242   5.7156   1.3258   0.0709
 535  H13A  H  HCH3  0   0.238   4.3460   2.0700  -0.7499
 535  H13B  H  HCH3  0   0.238   4.3627   1.9411   1.0171

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
 535  C2   N1    aromatic  1.300  0.020  1.300
 535  N1   C5    aromatic  1.375  0.020  1.375
 535  S8   C2    aromatic  1.724  0.020  1.724
 535  C2   N3    aromatic  1.366  0.020  1.366
 535  C6   N3    aromatic  1.375  0.020  1.375
 535  N3   C4    aromatic  1.376  0.020  1.376
 535  C4   C5    aromatic  1.365  0.020  1.365
 535  C4   H4    single    0.930  0.020  1.080
 535  C5   H5    single    0.930  0.020  1.080
 535  C7   C6    aromatic  1.358  0.020  1.358
 535  C6   C9    single    1.482  0.020  1.482
 535  C10  C7    single    1.464  0.020  1.464
 535  S8   C7    aromatic  1.759  0.020  1.759
 535  C9   H9    single    0.970  0.020  1.090
 535  C9   H9A   single    0.970  0.020  1.090
 535  C9   H9B   single    0.970  0.020  1.090
 535  O11  C10   single    1.323  0.020  1.323
 535  C10  O14   double    1.207  0.020  1.207
 535  C12  O11   single    1.439  0.020  1.439
 535  C13  C12   single    1.508  0.020  1.508
 535  C12  H12   single    0.970  0.020  1.090
 535  C12  H12A  single    0.970  0.020  1.090
 535  C13  H13   single    0.970  0.020  1.090
 535  C13  H13A  single    0.970  0.020  1.090
 535  C13  H13B  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
 535  C5    N1   C2    104.03  3.000
 535  S8    C2   N3    110.88  3.000
 535  N3    C2   N1    112.87  3.000
 535  S8    C2   N1    136.24  3.000
 535  C6    N3   C4    137.04  3.000
 535  C4    N3   C2    106.77  3.000
 535  C6    N3   C2    116.19  3.000
 535  H4    C4   C5    132.59  3.000
 535  H4    C4   N3    123.06  3.000
 535  C5    C4   N3    104.35  3.000
 535  H5    C5   C4    126.93  3.000
 535  H5    C5   N1    121.09  3.000
 535  C4    C5   N1    111.98  3.000
 535  C9    C6   C7    131.05  3.000
 535  C9    C6   N3    118.71  3.000
 535  C7    C6   N3    110.24  3.000
 535  C10   C7   S8    118.75  3.000
 535  S8    C7   C6    113.37  3.000
 535  C10   C7   C6    127.88  3.000
 535  C7    S8   C2     89.32  3.000
 535  H9B   C9   H9A   108.72  3.000
 535  H9B   C9   H9    107.45  3.000
 535  H9A   C9   H9    108.72  3.000
 535  H9B   C9   C6    109.98  3.000
 535  H9A   C9   C6    111.80  3.000
 535  H9    C9   C6    110.04  3.000
 535  O14   C10  O11   124.59  3.000
 535  O14   C10  C7    125.36  3.000
 535  O11   C10  C7    110.06  3.000
 535  C12   O11  C10   118.57  3.000
 535  H12A  C12  H12   108.22  3.000
 535  H12A  C12  C13   111.10  3.000
 535  H12   C12  C13   111.02  3.000
 535  H12A  C12  O11   109.29  3.000
 535  H12   C12  O11   109.54  3.000
 535  C13   C12  O11   107.66  3.000
 535  H13B  C13  H13A  108.77  3.000
 535  H13B  C13  H13   107.91  3.000
 535  H13A  C13  H13   107.88  3.000
 535  H13B  C13  C12   111.54  3.000
 535  H13A  C13  C12   111.67  3.000
 535  H13   C13  C12   108.92  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
 535  CONST_01  C7   S8   C2   N1    180.00   0.0  0
 535  CONST_02  C6   N3   C2   N1    180.00   0.0  0
 535  CONST_03  C4   N3   C2   N1      0.00   0.0  0
 535  CONST_04  N3   C4   C5   N1      0.00   0.0  0
 535  CONST_05  C4   C5   N1   C2      0.00   0.0  0
 535  CONST_06  C6   C7   S8   C2      0.00   0.0  0
 535  CONST_07  C7   C6   N3   C2      0.00   0.0  0
 535  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 535  CONST_09  C5   N1   C2   N3      0.00   0.0  0
 535  CONST_10  C7   S8   C2   N3      0.00   0.0  0
 535  CONST_11  S8   C7   C6   N3      0.00   0.0  0
 535  CONST_12  S8   C2   N3   C4    180.00   0.0  0
 535  CONST_13  C7   C6   N3   C4    180.00   0.0  0
 535  CONST_14  S8   C2   N1   C5    180.00   0.0  0
 535  CONST_15  C6   N3   C4   C5    180.00   0.0  0
 535  CONST_16  S8   C2   N3   C6      0.00   0.0  0
 535  CONST_17  C10  C7   S8   C2    180.00   0.0  0
 535  CONST_18  C9   C6   N3   C2    180.00   0.0  0
 535  CONST_19  C10  C7   C6   N3    180.00   0.0  0
 535  CONST_20  C9   C6   N3   C4      0.00   0.0  0
 535  CONST_21  C9   C6   C7   S8    180.00   0.0  0
 535  CONST_22  H4   C4   C5   N1    180.00   0.0  0
 535  CONST_23  H5   C5   N1   C2    180.00   0.0  0
 535  Var_01    O11  C10  C7   C6   -178.46  30.0  1
 535  Var_02    H9   C9   C6   N3     61.00  30.0  2
 535  Var_03    C13  C12  O11  C10  -177.50  30.0  1
 535  Var_04    H13  C13  C12  O11  -179.61  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
 535  plan-1  N1   0.020
 535  plan-1  C2   0.020
 535  plan-1  N3   0.020
 535  plan-1  C4   0.020
 535  plan-1  C5   0.020
 535  plan-1  C6   0.020
 535  plan-1  C7   0.020
 535  plan-1  S8   0.020
 535  plan-1  C9   0.020
 535  plan-1  C10  0.020
 535  plan-1  H4   0.020
 535  plan-1  H5   0.020
 535  plan-2  C7   0.020
 535  plan-2  C10  0.020
 535  plan-2  O11  0.020
 535  plan-2  O14  0.020

