# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:50:57 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
#
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
 TEI  TEI  '2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid'  ligand  37  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TEI
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
 TEI  S1    S  S2     0   0.225  -0.9831  -0.1650  -2.7727
 TEI  C2    C  CR5    0   0.021   0.3863  -0.0375  -1.7358
 TEI  N3    N  N      0  -0.424   1.5162   0.0812  -2.3680
 TEI  C4    C  CR5    0   0.345   1.3496   0.0838  -3.7251
 TEI  C5    C  CR5    0  -0.436   0.0527  -0.0380  -4.1441
 TEI  C6    C  C      0   0.075   0.2875  -0.0678  -0.2779
 TEI  C7    C  C1     0  -0.304  -0.9382  -0.0431   0.3753
 TEI  C8    C  C      0  -0.089  -0.9978  -0.0717   1.7632
 TEI  C9    C  C      0   0.431   0.1738  -0.1263   2.5368
 TEI  C10   C  C1     0  -0.363   1.4030  -0.1492   1.8798
 TEI  C11   C  C1     0  -0.256   1.4485  -0.1183   0.4990
 TEI  C12   C  CSP    0   0.064  -2.2578  -0.0393   2.4245
 TEI  N13   N  NS     0  -0.250  -3.2847  -0.0120   2.9469
 TEI  O14   O  O2     0  -0.452   0.0030  -0.1524   3.8520
 TEI  C15   C  CH2    0  -0.168   1.1356  -0.2019   4.7177
 TEI  C16   C  CH1    0  -0.282   0.6418  -0.1738   6.1529
 TEI  C17   C  CH3    0  -0.661   1.8351  -0.3377   7.0889
 TEI  C18   C  CH3    0  -0.654  -0.1280   1.1050   6.4659
 TEI  C19   C  CH3    0  -0.738   2.5653   0.2164  -4.5787
 TEI  C20   C  C      0   0.400  -0.6087  -0.0847  -5.4966
 TEI  O21   O  OC    -1  -0.596  -1.8451  -0.2375  -5.4569
 TEI  O22   O  O      0  -0.571   0.1130   0.0311  -6.5016
 TEI  H7    H  H      0   0.280  -1.8671   0.0056  -0.1797
 TEI  H10   H  H      0   0.301   2.3286  -0.1941   2.4365
 TEI  H11   H  H      0   0.276   2.4119  -0.1385   0.0074
 TEI  H151  H  HCH2   0   0.231   1.7936   0.6535   4.5245
 TEI  H152  H  HCH2   0   0.244   1.7055  -1.1172   4.5249
 TEI  H16   H  HCH1   0   0.237  -0.0257  -1.0308   6.2927
 TEI  H171  H  HCH3   0   0.238   1.5054  -0.3577   8.1279
 TEI  H172  H  HCH3   0   0.232   2.3778  -1.2641   6.8956
 TEI  H173  H  HCH3   0   0.222   2.5356   0.4926   6.9807
 TEI  H181  H  HCH3   0   0.216   0.5132   1.9828   6.3523
 TEI  H182  H  HCH3   0   0.235  -0.9936   1.2337   5.8166
 TEI  H183  H  HCH3   0   0.232  -0.4880   1.0921   7.4956
 TEI  H191  H  HCH3   0   0.242   3.0794   1.1557  -4.3677
 TEI  H192  H  HCH3   0   0.242   3.2703  -0.5892  -4.3662
 TEI  H193  H  HCH3   0   0.256   2.3098   0.1891  -5.6323

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
 TEI  S1   C2    aromatic  1.722  0.020  1.722
 TEI  S1   C5    aromatic  1.723  0.020  1.723
 TEI  C2   N3    aromatic  1.300  0.020  1.300
 TEI  C2   C6    single    1.462  0.020  1.462
 TEI  N3   C4    aromatic  1.367  0.020  1.367
 TEI  C4   C5    aromatic  1.368  0.020  1.368
 TEI  C4   C19   single    1.491  0.020  1.491
 TEI  C5   C20   single    1.506  0.020  1.506
 TEI  C6   C7    aromatic  1.389  0.020  1.389
 TEI  C6   C11   aromatic  1.398  0.020  1.398
 TEI  C7   C8    aromatic  1.389  0.020  1.389
 TEI  C7   H7    single    0.930  0.020  1.080
 TEI  C8   C9    aromatic  1.405  0.020  1.405
 TEI  C8   C12   single    1.423  0.020  1.423
 TEI  C9   C10   aromatic  1.394  0.020  1.394
 TEI  C9   O14   single    1.327  0.020  1.327
 TEI  C10  C11   aromatic  1.382  0.020  1.382
 TEI  C10  H10   single    0.930  0.020  1.080
 TEI  C11  H11   single    0.930  0.020  1.080
 TEI  C12  N13   triple    1.152  0.020  1.152
 TEI  O14  C15   single    1.426  0.020  1.426
 TEI  C15  C16   single    1.518  0.020  1.518
 TEI  C15  H151  single    0.970  0.020  1.090
 TEI  C15  H152  single    0.970  0.020  1.090
 TEI  C16  C17   single    1.525  0.020  1.525
 TEI  C16  C18   single    1.525  0.020  1.525
 TEI  C16  H16   single    0.970  0.020  1.090
 TEI  C17  H171  single    0.970  0.020  1.090
 TEI  C17  H172  single    0.970  0.020  1.090
 TEI  C17  H173  single    0.970  0.020  1.090
 TEI  C18  H181  single    0.970  0.020  1.090
 TEI  C18  H182  single    0.970  0.020  1.090
 TEI  C18  H183  single    0.970  0.020  1.090
 TEI  C19  H191  single    0.970  0.020  1.090
 TEI  C19  H192  single    0.970  0.020  1.090
 TEI  C19  H193  single    0.970  0.020  1.090
 TEI  C20  O21   deloc     1.246  0.020  1.246
 TEI  C20  O22   deloc     1.243  0.020  1.243

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
 TEI  C5    S1   C2     89.75  3.000
 TEI  C6    C2   N3    123.07  3.000
 TEI  C6    C2   S1    123.04  3.000
 TEI  N3    C2   S1    113.89  3.000
 TEI  C4    N3   C2    112.14  3.000
 TEI  C19   C4   C5    127.25  3.000
 TEI  C19   C4   N3    117.97  3.000
 TEI  C5    C4   N3    114.78  3.000
 TEI  C20   C5   C4    133.94  3.000
 TEI  C20   C5   S1    116.64  3.000
 TEI  C4    C5   S1    109.43  3.000
 TEI  C11   C6   C7    118.18  3.000
 TEI  C11   C6   C2    119.94  3.000
 TEI  C7    C6   C2    121.89  3.000
 TEI  H7    C7   C8    118.43  3.000
 TEI  H7    C7   C6    121.10  3.000
 TEI  C8    C7   C6    120.47  3.000
 TEI  C12   C8   C9    118.89  3.000
 TEI  C12   C8   C7    120.11  3.000
 TEI  C9    C8   C7    121.00  3.000
 TEI  O14   C9   C10   125.49  3.000
 TEI  O14   C9   C8    116.06  3.000
 TEI  C10   C9   C8    118.45  3.000
 TEI  H10   C10  C11   119.16  3.000
 TEI  H10   C10  C9    120.86  3.000
 TEI  C11   C10  C9    119.97  3.000
 TEI  H11   C11  C10   118.88  3.000
 TEI  H11   C11  C6    119.20  3.000
 TEI  C10   C11  C6    121.93  3.000
 TEI  N13   C12  C8    180.00  3.000
 TEI  C15   O14  C9    120.01  3.000
 TEI  H152  C15  H151  107.98  3.000
 TEI  H152  C15  C16   110.56  3.000
 TEI  H151  C15  C16   110.33  3.000
 TEI  H152  C15  O14   109.59  3.000
 TEI  H151  C15  O14   110.03  3.000
 TEI  C16   C15  O14   108.35  3.000
 TEI  H16   C16  C18   108.80  3.000
 TEI  H16   C16  C17   108.32  3.000
 TEI  C18   C16  C17   111.04  3.000
 TEI  H16   C16  C15   107.72  3.000
 TEI  C18   C16  C15   111.95  3.000
 TEI  C17   C16  C15   108.89  3.000
 TEI  H173  C17  H172  108.00  3.000
 TEI  H173  C17  H171  107.61  3.000
 TEI  H172  C17  H171  107.68  3.000
 TEI  H173  C17  C16   111.06  3.000
 TEI  H172  C17  C16   111.82  3.000
 TEI  H171  C17  C16   110.50  3.000
 TEI  H183  C18  H182  107.56  3.000
 TEI  H183  C18  H181  107.53  3.000
 TEI  H182  C18  H181  108.01  3.000
 TEI  H183  C18  C16   110.51  3.000
 TEI  H182  C18  C16   112.19  3.000
 TEI  H181  C18  C16   110.86  3.000
 TEI  H193  C19  H192  108.83  3.000
 TEI  H193  C19  H191  108.69  3.000
 TEI  H192  C19  H191  107.06  3.000
 TEI  H193  C19  C4    111.21  3.000
 TEI  H192  C19  C4    110.46  3.000
 TEI  H191  C19  C4    110.48  3.000
 TEI  O22   C20  O21   127.82  3.000
 TEI  O22   C20  C5    117.92  3.000
 TEI  O21   C20  C5    114.25  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
 TEI  CONST_01  C4    N3   C2   S1      0.00   0.0  0
 TEI  CONST_02  C7    C6   C2   S1      0.00   0.0  0
 TEI  CONST_03  C11   C6   C2   S1    180.00   0.0  0
 TEI  CONST_04  N3    C4   C5   S1      0.00   0.0  0
 TEI  CONST_05  C4    C5   S1   C2      0.00   0.0  0
 TEI  CONST_06  C5    C4   N3   C2      0.00   0.0  0
 TEI  CONST_07  C8    C7   C6   C2    180.00   0.0  0
 TEI  CONST_08  C10   C11  C6   C2    180.00   0.0  0
 TEI  CONST_09  C5    S1   C2   N3      0.00   0.0  0
 TEI  CONST_10  C7    C6   C2   N3    180.00   0.0  0
 TEI  CONST_11  C11   C6   C2   N3      0.00   0.0  0
 TEI  CONST_12  C6    C2   N3   C4    180.00   0.0  0
 TEI  CONST_13  C6    C2   S1   C5    180.00   0.0  0
 TEI  CONST_14  C9    C8   C7   C6      0.00   0.0  0
 TEI  CONST_15  C9    C10  C11  C6      0.00   0.0  0
 TEI  CONST_16  C10   C11  C6   C7      0.00   0.0  0
 TEI  CONST_17  C10   C9   C8   C7      0.00   0.0  0
 TEI  CONST_18  C11   C6   C7   C8      0.00   0.0  0
 TEI  CONST_19  C11   C10  C9   C8      0.00   0.0  0
 TEI  CONST_20  C19   C4   C5   S1    180.00   0.0  0
 TEI  CONST_21  C20   C5   S1   C2    180.00   0.0  0
 TEI  CONST_22  C19   C4   N3   C2    180.00   0.0  0
 TEI  CONST_23  C20   C5   C4   N3    180.00   0.0  0
 TEI  CONST_24  C12   C8   C7   C6    180.00   0.0  0
 TEI  CONST_25  O14   C9   C8   C7    180.00   0.0  0
 TEI  CONST_26  C12   C8   C9   C10   180.00   0.0  0
 TEI  CONST_27  O14   C9   C10  C11   180.00   0.0  0
 TEI  CONST_28  H7    C7   C6   C2      0.00   0.0  0
 TEI  CONST_29  H11   C11  C6   C2      0.00   0.0  0
 TEI  CONST_30  H10   C10  C11  C6    180.00   0.0  0
 TEI  Var_01    O21   C20  C5   S1     -1.29  30.0  2
 TEI  Var_02    H191  C19  C4   N3    -60.17  30.0  2
 TEI  Var_03    C16   C15  O14  C9    178.07  30.0  3
 TEI  Var_04    C17   C16  C15  O14   175.56  30.0  3
 TEI  Var_05    H171  C17  C16  C15  -177.93  30.0  3
 TEI  Var_06    H181  C18  C16  C15   -61.97  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
 TEI  plan-1  S1   0.020
 TEI  plan-1  C2   0.020
 TEI  plan-1  N3   0.020
 TEI  plan-1  C4   0.020
 TEI  plan-1  C5   0.020
 TEI  plan-1  C6   0.020
 TEI  plan-1  C19  0.020
 TEI  plan-1  C20  0.020
 TEI  plan-2  C2   0.020
 TEI  plan-2  C6   0.020
 TEI  plan-2  C7   0.020
 TEI  plan-2  C8   0.020
 TEI  plan-2  C9   0.020
 TEI  plan-2  C10  0.020
 TEI  plan-2  C11  0.020
 TEI  plan-2  C12  0.020
 TEI  plan-2  N13  0.020
 TEI  plan-2  O14  0.020
 TEI  plan-2  H7   0.020
 TEI  plan-2  H10  0.020
 TEI  plan-2  H11  0.020
 TEI  plan-3  C5   0.020
 TEI  plan-3  C20  0.020
 TEI  plan-3  O21  0.020
 TEI  plan-3  O22  0.020

