# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:22:57 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-benzyl-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(Cc2ccccc2)cn1
#
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
 LL2  LL2  5-benzyl-1,3-thiazol-2-amine  ligand  23  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LL2
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
 LL2  C8    C  CR16  0  -0.319  -2.2933  -1.1207   0.6645
 LL2  C11   C  CR16  0  -0.240  -3.3549  -1.4073  -0.1867
 LL2  C13   C  CR16  0  -0.270  -3.7993  -0.4522  -1.0893
 LL2  C12   C  CR16  0  -0.242  -3.1755   0.7899  -1.1379
 LL2  C9    C  CR16  0  -0.286  -2.1145   1.0699  -0.2902
 LL2  C5    C  CR6   0   0.134  -1.6634   0.1180   0.6219
 LL2  C2    C  CH2   0  -0.596  -0.4943   0.4231   1.5264
 LL2  C1    C  CR5   0  -0.175   0.7981   0.5064   0.7857
 LL2  S4    S  S2    0   0.154   1.4474  -0.8551  -0.0870
 LL2  C3    C  CR15  0  -0.059   1.6418   1.5519   0.6357
 LL2  N6    N  N     0  -0.434   2.7665   1.3486  -0.1210
 LL2  C7    C  CR5   0   0.274   2.8044   0.1321  -0.5660
 LL2  N10   N  NH2   0  -0.816   3.8217  -0.3922  -1.2916
 LL2  H8    H  HCR6  0   0.251  -1.9520  -1.8696   1.3698
 LL2  H11   H  HCR6  0   0.255  -3.8331  -2.3774  -0.1420
 LL2  H13   H  HCR6  0   0.255  -4.6276  -0.6704  -1.7510
 LL2  H12   H  HCR6  0   0.255  -3.5192   1.5414  -1.8372
 LL2  H9    H  HCR6  0   0.247  -1.6302   2.0388  -0.3365
 LL2  H2    H  HCH2  0   0.276  -0.6481   1.3818   2.0277
 LL2  H2A   H  HCH2  0   0.273  -0.4345  -0.3332   2.3136
 LL2  H3    H  HCR5  0   0.263   1.4691   2.5259   1.0751
 LL2  HN10  H  HNH2  0   0.402   3.6400  -1.2076  -1.8526
 LL2  HN1A  H  HNH2  0   0.399   4.4306   0.2788  -1.7331

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
 LL2  C8   C11   aromatic  1.391  0.020  1.391
 LL2  C8   C5    aromatic  1.390  0.020  1.390
 LL2  C11  C13   aromatic  1.387  0.020  1.387
 LL2  C13  C12   aromatic  1.391  0.020  1.391
 LL2  C12  C9    aromatic  1.387  0.020  1.387
 LL2  C9   C5    aromatic  1.393  0.020  1.393
 LL2  C5   C2    single    1.509  0.020  1.509
 LL2  C2   C1    single    1.492  0.020  1.492
 LL2  C1   S4    aromatic  1.743  0.020  1.743
 LL2  C1   C3    aromatic  1.352  0.020  1.352
 LL2  S4   C7    aromatic  1.745  0.020  1.745
 LL2  C3   N6    aromatic  1.371  0.020  1.371
 LL2  N6   C7    aromatic  1.296  0.020  1.296
 LL2  C7   N10   single    1.355  0.020  1.355
 LL2  C8   H8    single    0.930  0.020  1.080
 LL2  C11  H11   single    0.930  0.020  1.080
 LL2  C13  H13   single    0.930  0.020  1.080
 LL2  C12  H12   single    0.930  0.020  1.080
 LL2  C9   H9    single    0.930  0.020  1.080
 LL2  C2   H2    single    0.970  0.020  1.090
 LL2  C2   H2A   single    0.970  0.020  1.090
 LL2  C3   H3    single    0.930  0.020  1.080
 LL2  N10  HN10  single    0.890  0.020  1.040
 LL2  N10  HN1A  single    0.890  0.020  1.040

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
 LL2  H8    C8   C5    119.53  3.000
 LL2  H8    C8   C11   119.76  3.000
 LL2  C5    C8   C11   120.71  3.000
 LL2  H11   C11  C13   120.16  3.000
 LL2  H11   C11  C8    119.78  3.000
 LL2  C13   C11  C8    120.06  3.000
 LL2  H13   C13  C12   120.13  3.000
 LL2  H13   C13  C11   120.27  3.000
 LL2  C12   C13  C11   119.60  3.000
 LL2  H12   C12  C9    119.84  3.000
 LL2  H12   C12  C13   120.01  3.000
 LL2  C9    C12  C13   120.15  3.000
 LL2  H9    C9   C5    119.59  3.000
 LL2  H9    C9   C12   119.75  3.000
 LL2  C5    C9   C12   120.66  3.000
 LL2  C2    C5   C9    120.33  3.000
 LL2  C2    C5   C8    120.84  3.000
 LL2  C9    C5   C8    118.82  3.000
 LL2  H2A   C2   H2    106.52  3.000
 LL2  H2A   C2   C1    110.41  3.000
 LL2  H2    C2   C1    107.50  3.000
 LL2  H2A   C2   C5    109.51  3.000
 LL2  H2    C2   C5    110.08  3.000
 LL2  C1    C2   C5    112.63  3.000
 LL2  C3    C1   S4    108.43  3.000
 LL2  C3    C1   C2    129.71  3.000
 LL2  S4    C1   C2    121.86  3.000
 LL2  C7    S4   C1     89.16  3.000
 LL2  H3    C3   N6    119.23  3.000
 LL2  H3    C3   C1    123.46  3.000
 LL2  N6    C3   C1    117.30  3.000
 LL2  C7    N6   C3    110.66  3.000
 LL2  N10   C7   N6    124.68  3.000
 LL2  N10   C7   S4    120.79  3.000
 LL2  N6    C7   S4    114.46  3.000
 LL2  HN1A  N10  HN10  113.85  3.000
 LL2  HN1A  N10  C7    115.50  3.000
 LL2  HN10  N10  C7    118.46  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
 LL2  CONST_01  C12  C13  C11  C8     0.00   0.0  0
 LL2  CONST_02  C12  C9   C5   C8     0.00   0.0  0
 LL2  CONST_03  C9   C5   C8   C11    0.00   0.0  0
 LL2  CONST_04  C9   C12  C13  C11    0.00   0.0  0
 LL2  CONST_05  C5   C8   C11  C13    0.00   0.0  0
 LL2  CONST_06  C5   C9   C12  C13    0.00   0.0  0
 LL2  CONST_07  N6   C7   S4   C1     0.00   0.0  0
 LL2  CONST_08  C7   N6   C3   C1     0.00   0.0  0
 LL2  CONST_09  N6   C3   C1   S4     0.00   0.0  0
 LL2  CONST_10  C3   N6   C7   S4     0.00   0.0  0
 LL2  CONST_11  C7   S4   C1   C3     0.00   0.0  0
 LL2  CONST_12  C2   C5   C8   C11  180.00   0.0  0
 LL2  CONST_13  C2   C5   C9   C12  180.00   0.0  0
 LL2  CONST_14  C7   S4   C1   C2   180.00   0.0  0
 LL2  CONST_15  N6   C3   C1   C2   180.00   0.0  0
 LL2  CONST_16  N10  C7   S4   C1   180.00   0.0  0
 LL2  CONST_17  N10  C7   N6   C3   180.00   0.0  0
 LL2  CONST_18  H13  C13  C11  C8   180.00   0.0  0
 LL2  CONST_19  H9   C9   C5   C8   180.00   0.0  0
 LL2  CONST_20  H12  C12  C13  C11  180.00   0.0  0
 LL2  CONST_21  H8   C8   C11  C13  180.00   0.0  0
 LL2  CONST_22  H11  C11  C13  C12  180.00   0.0  0
 LL2  CONST_23  H3   C3   C1   S4   180.00   0.0  0
 LL2  Var_01    C1   C2   C5   C8   109.17  30.0  2
 LL2  Var_02    S4   C1   C2   C5   -61.63  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
 LL2  plan-1  C2    0.020
 LL2  plan-1  C1    0.020
 LL2  plan-1  S4    0.020
 LL2  plan-1  C3    0.020
 LL2  plan-1  N6    0.020
 LL2  plan-1  C7    0.020
 LL2  plan-1  N10   0.020
 LL2  plan-1  H3    0.020
 LL2  plan-2  C8    0.020
 LL2  plan-2  C11   0.020
 LL2  plan-2  C13   0.020
 LL2  plan-2  C12   0.020
 LL2  plan-2  C9    0.020
 LL2  plan-2  C5    0.020
 LL2  plan-2  C2    0.020
 LL2  plan-2  H8    0.020
 LL2  plan-2  H11   0.020
 LL2  plan-2  H13   0.020
 LL2  plan-2  H12   0.020
 LL2  plan-2  H9    0.020
 LL2  plan-3  C7    0.020
 LL2  plan-3  N10   0.020
 LL2  plan-3  HN10  0.020
 LL2  plan-3  HN1A  0.020

