# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:45:06 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-propan-2-yl-1,3-thiazole-4-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1scnc1C=O
#
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
 9U2  9U2  5-propan-2-yl-1,3-thiazole-4-carbaldehyde  ligand  19  10  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9U2
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
 9U2  O81   O  O     0  -0.386  -2.9597   1.5413  -0.0220
 9U2  C81   C  C1    0   0.105  -1.7532   1.4645  -0.0190
 9U2  C82   C  CR5   0   0.186  -1.0261   0.1952  -0.0145
 9U2  C84   C  CR5   0  -0.147   0.3425   0.0810  -0.0123
 9U2  C85   C  CH1   0  -0.350   1.4090   1.1324  -0.0090
 9U2  S81   S  S2    0   0.241   0.7501  -1.5876  -0.0121
 9U2  C83   C  CR15  0  -0.217  -0.9280  -1.9901  -0.0133
 9U2  N81   N  N     0  -0.355  -1.7260  -0.9838  -0.0136
 9U2  CM8   C  CH3   0  -0.642   2.2658   1.0440   1.2549
 9U2  CM9   C  CH3   0  -0.642   2.2718   1.0482  -1.2688
 9U2  H1    H  H     0   0.196  -1.1283   2.3713  -0.0206
 9U2  H85   H  HCH1  0   0.267   0.9112   2.1040  -0.0093
 9U2  H83   H  HCR5  0   0.308  -1.2460  -3.0237  -0.0116
 9U2  H882  H  HCH3  0   0.245   1.6566   1.0923   2.1568
 9U2  H883  H  HCH3  0   0.226   2.8380   0.1144   1.2803
 9U2  H881  H  HCH3  0   0.246   2.9751   1.8712   1.2804
 9U2  H992  H  HCH3  0   0.245   1.6669   1.1054  -2.1734
 9U2  H993  H  HCH3  0   0.246   2.9847   1.8728  -1.2844
 9U2  H991  H  HCH3  0   0.226   2.8412   0.1167  -1.2986

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
 9U2  C83  S81   aromatic  1.726  0.020  1.726
 9U2  C83  N81   aromatic  1.284  0.020  1.284
 9U2  S81  C84   aromatic  1.718  0.020  1.718
 9U2  N81  C82   aromatic  1.371  0.020  1.371
 9U2  C84  C82   aromatic  1.373  0.020  1.373
 9U2  C84  C85   single    1.498  0.020  1.498
 9U2  C82  C81   single    1.463  0.020  1.463
 9U2  CM8  C85   single    1.529  0.020  1.529
 9U2  C85  CM9   single    1.529  0.020  1.529
 9U2  C81  O81   double    1.209  0.020  1.209
 9U2  C81  H1    single    0.930  0.020  1.080
 9U2  C85  H85   single    0.970  0.020  1.090
 9U2  C83  H83   single    0.930  0.020  1.080
 9U2  CM8  H882  single    0.970  0.020  1.090
 9U2  CM8  H883  single    0.970  0.020  1.090
 9U2  CM8  H881  single    0.970  0.020  1.090
 9U2  CM9  H992  single    0.970  0.020  1.090
 9U2  CM9  H993  single    0.970  0.020  1.090
 9U2  CM9  H991  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
 9U2  H1    C81  C82   115.63  3.000
 9U2  H1    C81  O81   120.93  3.000
 9U2  C82   C81  O81   123.45  3.000
 9U2  N81   C82  C84   115.93  3.000
 9U2  C84   C82  C81   124.57  3.000
 9U2  N81   C82  C81   119.50  3.000
 9U2  S81   C84  C85   120.86  3.000
 9U2  C85   C84  C82   130.64  3.000
 9U2  S81   C84  C82   108.50  3.000
 9U2  H85   C85  CM9   107.82  3.000
 9U2  H85   C85  CM8   107.89  3.000
 9U2  CM9   C85  CM8   111.19  3.000
 9U2  H85   C85  C84   107.46  3.000
 9U2  CM9   C85  C84   111.18  3.000
 9U2  CM8   C85  C84   111.11  3.000
 9U2  C83   S81  C84    89.76  3.000
 9U2  H83   C83  N81   124.48  3.000
 9U2  H83   C83  S81   120.59  3.000
 9U2  N81   C83  S81   114.93  3.000
 9U2  C83   N81  C82   110.89  3.000
 9U2  H881  CM8  H883  107.73  3.000
 9U2  H881  CM8  H882  108.11  3.000
 9U2  H883  CM8  H882  108.15  3.000
 9U2  H881  CM8  C85   109.88  3.000
 9U2  H883  CM8  C85   111.23  3.000
 9U2  H882  CM8  C85   111.61  3.000
 9U2  H991  CM9  H993  107.68  3.000
 9U2  H991  CM9  H992  108.15  3.000
 9U2  H993  CM9  H992  108.15  3.000
 9U2  H991  CM9  C85   111.32  3.000
 9U2  H993  CM9  C85   109.82  3.000
 9U2  H992  CM9  C85   111.58  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
 9U2  CONST_01  S81   C83  N81  C82    0.00   0.0  0
 9U2  CONST_02  C83   S81  C84  C82    0.00   0.0  0
 9U2  CONST_03  N81   C83  S81  C84    0.00   0.0  0
 9U2  CONST_04  C83   N81  C82  C84    0.00   0.0  0
 9U2  CONST_05  N81   C82  C84  S81    0.00   0.0  0
 9U2  CONST_06  C83   N81  C82  C81  180.00   0.0  0
 9U2  CONST_07  S81   C84  C82  C81  180.00   0.0  0
 9U2  CONST_08  C83   S81  C84  C85  180.00   0.0  0
 9U2  CONST_09  N81   C82  C84  C85  180.00   0.0  0
 9U2  CONST_10  H83   C83  N81  C82  180.00   0.0  0
 9U2  Var_01    N81   C82  C81  O81   -0.00  30.0  2
 9U2  Var_02    CM8   C85  C84  C82  117.77  30.0  2
 9U2  Var_03    H882  CM8  C85  C84  -54.96  30.0  3
 9U2  Var_04    H992  CM9  C85  C84   55.33  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
 9U2  plan-1  C81  0.020
 9U2  plan-1  C82  0.020
 9U2  plan-1  C84  0.020
 9U2  plan-1  C85  0.020
 9U2  plan-1  S81  0.020
 9U2  plan-1  C83  0.020
 9U2  plan-1  N81  0.020
 9U2  plan-1  H83  0.020
 9U2  plan-2  O81  0.020
 9U2  plan-2  C81  0.020
 9U2  plan-2  C82  0.020
 9U2  plan-2  H1   0.020

