# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:41:29 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN=C(NCCc2ccccc2)S1
#
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
 S0B  S0B  (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine  ligand  31  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S0B
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
 S0B  C15  C  CR16  0  -0.271   5.3946  -0.8035   0.0493
 S0B  C13  C  CR16  0  -0.240   4.6757  -0.8092   1.2375
 S0B  C14  C  CR16  0  -0.240   4.8733  -0.1571  -1.0641
 S0B  C11  C  CR16  0  -0.306   3.4433  -0.1729   1.3094
 S0B  C12  C  CR16  0  -0.304   3.6409   0.4778  -0.9872
 S0B  C10  C  CR6   0   0.122   2.9109   0.4785   0.1993
 S0B  C1   C  CR5   0   0.333  -1.9617   0.1047  -0.3417
 S0B  C7   C  CH2   0  -0.280  -3.3832  -1.5878  -0.7610
 S0B  C5   C  CR15  0  -0.404  -4.4065  -0.5153  -0.3456
 S0B  C8   C  CH3   0  -0.632  -4.8914  -0.6724   1.0844
 S0B  C9   C  CH2   0  -0.553   1.5571   1.1285   0.2642
 S0B  C6   C  CH2   0  -0.233   0.4641   0.1518  -0.1570
 S0B  N4   N  N     0  -0.439  -2.0460  -1.1619  -0.4211
 S0B  N3   N  NH1   0  -0.659  -0.8311   0.7943  -0.0987
 S0B  S2   S  S2    0  -0.004  -3.4683   1.0371  -0.5589
 S0B  H1   H  HCR6  0   0.254   6.3556  -1.2983  -0.0086
 S0B  H2   H  HCR6  0   0.254   5.0753  -1.3079   2.1113
 S0B  H3   H  HCR6  0   0.254   5.4277  -0.1474  -1.9940
 S0B  H4   H  HCR6  0   0.248   2.8905  -0.1782   2.2420
 S0B  H5   H  HCR6  0   0.248   3.2415   0.9821  -1.8599
 S0B  H7   H  HCH2  0   0.235  -3.6266  -2.5326  -0.2681
 S0B  H8   H  HCH2  0   0.237  -3.4507  -1.7706  -1.8395
 S0B  H9   H  HCR5  0   0.289  -5.2499  -0.4976  -1.0360
 S0B  H10  H  HCH3  0   0.231  -4.0562  -0.6948   1.7853
 S0B  H11  H  HCH3  0   0.242  -5.5570   0.1407   1.3723
 S0B  H12  H  HCH3  0   0.238  -5.4437  -1.6089   1.1859
 S0B  H13  H  HCH2  0   0.257   1.3541   1.4832   1.2773
 S0B  H14  H  HCH2  0   0.254   1.5351   2.0024  -0.3935
 S0B  H15  H  HCH2  0   0.231   0.6713  -0.2249  -1.1650
 S0B  H16  H  HCH2  0   0.240   0.4640  -0.7120   0.5108
 S0B  H19  H  HNH1  0   0.399  -0.8571   1.7963  -0.1916

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
 S0B  C8   C5   single    1.518  0.020  1.518
 S0B  C7   C5   single    1.539  0.020  1.539
 S0B  C7   N4   single    1.444  0.020  1.444
 S0B  C5   S2   single    1.826  0.020  1.826
 S0B  N4   C1   double    1.272  0.020  1.272
 S0B  S2   C1   single    1.785  0.020  1.785
 S0B  C1   N3   single    1.346  0.020  1.346
 S0B  N3   C6   single    1.447  0.020  1.447
 S0B  C6   C9   single    1.525  0.020  1.525
 S0B  C9   C10  single    1.503  0.020  1.503
 S0B  C12  C10  aromatic  1.393  0.020  1.393
 S0B  C12  C14  aromatic  1.389  0.020  1.389
 S0B  C10  C11  aromatic  1.393  0.020  1.393
 S0B  C14  C15  aromatic  1.389  0.020  1.389
 S0B  C11  C13  aromatic  1.389  0.020  1.389
 S0B  C15  C13  aromatic  1.389  0.020  1.389
 S0B  C15  H1   single    0.930  0.020  1.080
 S0B  C13  H2   single    0.930  0.020  1.080
 S0B  C14  H3   single    0.930  0.020  1.080
 S0B  C11  H4   single    0.930  0.020  1.080
 S0B  C12  H5   single    0.930  0.020  1.080
 S0B  C7   H7   single    0.970  0.020  1.090
 S0B  C7   H8   single    0.970  0.020  1.090
 S0B  C5   H9   single    0.970  0.020  1.090
 S0B  C8   H10  single    0.970  0.020  1.090
 S0B  C8   H11  single    0.970  0.020  1.090
 S0B  C8   H12  single    0.970  0.020  1.090
 S0B  C9   H13  single    0.970  0.020  1.090
 S0B  C9   H14  single    0.970  0.020  1.090
 S0B  C6   H15  single    0.970  0.020  1.090
 S0B  C6   H16  single    0.970  0.020  1.090
 S0B  N3   H19  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
 S0B  H1   C15  C14  120.20  3.000
 S0B  H1   C15  C13  120.23  3.000
 S0B  C14  C15  C13  119.57  3.000
 S0B  H2   C13  C11  119.79  3.000
 S0B  H2   C13  C15  120.09  3.000
 S0B  C11  C13  C15  120.12  3.000
 S0B  H3   C14  C12  119.87  3.000
 S0B  H3   C14  C15  120.04  3.000
 S0B  C12  C14  C15  120.10  3.000
 S0B  H4   C11  C10  119.54  3.000
 S0B  H4   C11  C13  119.65  3.000
 S0B  C10  C11  C13  120.81  3.000
 S0B  H5   C12  C10  119.49  3.000
 S0B  H5   C12  C14  119.68  3.000
 S0B  C10  C12  C14  120.83  3.000
 S0B  C9   C10  C12  120.59  3.000
 S0B  C12  C10  C11  118.57  3.000
 S0B  C9   C10  C11  120.80  3.000
 S0B  S2   C1   N3   117.59  3.000
 S0B  N3   C1   N4   125.23  3.000
 S0B  S2   C1   N4   117.17  3.000
 S0B  H8   C7   H7   106.61  3.000
 S0B  H8   C7   N4   109.74  3.000
 S0B  H7   C7   N4   110.79  3.000
 S0B  H8   C7   C5   109.92  3.000
 S0B  H7   C7   C5   109.42  3.000
 S0B  N4   C7   C5   110.28  3.000
 S0B  H9   C5   S2   108.04  3.000
 S0B  H9   C5   C8   110.55  3.000
 S0B  S2   C5   C8   111.23  3.000
 S0B  H9   C5   C7   110.78  3.000
 S0B  S2   C5   C7   102.66  3.000
 S0B  C8   C5   C7   113.23  3.000
 S0B  H12  C8   H11  107.85  3.000
 S0B  H12  C8   H10  108.05  3.000
 S0B  H11  C8   H10  108.26  3.000
 S0B  H12  C8   C5   109.75  3.000
 S0B  H11  C8   C5   111.52  3.000
 S0B  H10  C8   C5   111.28  3.000
 S0B  H14  C9   H13  107.12  3.000
 S0B  H14  C9   C6   109.34  3.000
 S0B  H13  C9   C6   109.32  3.000
 S0B  H14  C9   C10  109.73  3.000
 S0B  H13  C9   C10  110.35  3.000
 S0B  C6   C9   C10  110.89  3.000
 S0B  H16  C6   H15  106.90  3.000
 S0B  H16  C6   N3   109.06  3.000
 S0B  H15  C6   N3   111.03  3.000
 S0B  H16  C6   C9   109.75  3.000
 S0B  H15  C6   C9   109.80  3.000
 S0B  N3   C6   C9   110.24  3.000
 S0B  C7   N4   C1   111.70  3.000
 S0B  H19  N3   C6   117.48  3.000
 S0B  H19  N3   C1   118.13  3.000
 S0B  C6   N3   C1   121.13  3.000
 S0B  C5   S2   C1    88.59  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
 S0B  CONST_01  C10  C12  C14  C15     0.00   0.0  0
 S0B  CONST_02  C10  C11  C13  C15     0.00   0.0  0
 S0B  CONST_03  C12  C10  C11  C13     0.00   0.0  0
 S0B  CONST_04  C12  C14  C15  C13     0.00   0.0  0
 S0B  CONST_05  C11  C10  C12  C14     0.00   0.0  0
 S0B  CONST_06  C11  C13  C15  C14     0.00   0.0  0
 S0B  CONST_07  S2   C1   N4   C7      0.00   0.0  0
 S0B  CONST_08  C9   C10  C11  C13   180.00   0.0  0
 S0B  CONST_09  C9   C10  C12  C14   180.00   0.0  0
 S0B  CONST_10  N3   C1   N4   C7    180.00   0.0  0
 S0B  CONST_11  H5   C12  C14  C15   180.00   0.0  0
 S0B  CONST_12  H4   C11  C13  C15   180.00   0.0  0
 S0B  CONST_13  H3   C14  C15  C13   180.00   0.0  0
 S0B  CONST_14  H2   C13  C15  C14   180.00   0.0  0
 S0B  CONST_15  H1   C15  C13  C11   180.00   0.0  0
 S0B  CONST_16  N4   C1   N3   C6      0.00   0.0  0
 S0B  CONST_17  S2   C1   N3   C6    180.00   0.0  0
 S0B  CONST_18  H19  N3   C1   N4    180.00   0.0  0
 S0B  Var_01    C5   C7   N4   C1    -24.23  30.0  1
 S0B  Var_02    N4   C1   S2   C5     14.27  30.0  1
 S0B  Var_03    C6   C9   C10  C11   -90.85  30.0  2
 S0B  Var_04    N3   C6   C9   C10  -179.59  30.0  1
 S0B  Var_05    C9   C6   N3   C1   -175.59  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S0B  chir_01  C5  C8  C7  S2  positiv

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
 S0B  plan-1  C15  0.020
 S0B  plan-1  C13  0.020
 S0B  plan-1  C14  0.020
 S0B  plan-1  C11  0.020
 S0B  plan-1  C12  0.020
 S0B  plan-1  C10  0.020
 S0B  plan-1  C9   0.020
 S0B  plan-1  H1   0.020
 S0B  plan-1  H2   0.020
 S0B  plan-1  H3   0.020
 S0B  plan-1  H4   0.020
 S0B  plan-1  H5   0.020
 S0B  plan-2  C1   0.020
 S0B  plan-2  C7   0.020
 S0B  plan-2  C6   0.020
 S0B  plan-2  N4   0.020
 S0B  plan-2  N3   0.020
 S0B  plan-2  S2   0.020
 S0B  plan-2  H19  0.020

