# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:50:04 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)c2sccn2
#
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
 3WW  3WW  (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine  peptide  26  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 PERFECT
;

data_comp_3WW
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
 3WW  N6   N  N     0  -0.384   2.3745   1.4092   0.0743
 3WW  N2   N  NH2   0  -0.780   0.1241  -1.1949  -1.2908
 3WW  C29  C  CH1   0  -0.140   0.4110   0.0517  -0.6264
 3WW  C30  C  CH2   0  -0.526  -0.4102   0.1738   0.6683
 3WW  C31  C  CR6   0   0.159  -1.8906   0.1530   0.4177
 3WW  C32  C  CR5   0   0.057   1.8691   0.2813  -0.3075
 3WW  C33  C  CR16  0  -0.308  -2.6194  -1.0310   0.4893
 3WW  C34  C  CR16  0  -0.244  -3.9855  -1.0419   0.2412
 3WW  C35  C  CR16  0  -0.273  -4.6444   0.1354  -0.0889
 3WW  C36  C  CR16  0  -0.241  -3.9278   1.3227  -0.1651
 3WW  C37  C  CR16  0  -0.311  -2.5624   1.3279   0.0873
 3WW  S1   S  S2    0   0.205   3.0160  -1.0104  -0.3962
 3WW  C38  C  CR15  0  -0.507   4.2444   0.0650   0.1226
 3WW  C39  C  CR15  0  -0.028   3.7130   1.2987   0.3190
 3WW  H54  H  HCH1  0   0.273   0.1114   0.8670  -1.2930
 3WW  H55  H  HCH2  0   0.253  -0.1282  -0.6414   1.3414
 3WW  H56  H  HCH2  0   0.266  -0.1279   1.1042   1.1634
 3WW  H57  H  HCR6  0   0.241  -2.1159  -1.9536   0.7521
 3WW  H58  H  HCR6  0   0.252  -4.5369  -1.9715   0.3055
 3WW  H59  H  HCR6  0   0.253  -5.7099   0.1281  -0.2787
 3WW  H60  H  HCR6  0   0.252  -4.4325   2.2470  -0.4159
 3WW  H61  H  HCR6  0   0.245  -2.0106   2.2599   0.0333
 3WW  H62  H  HCR5  0   0.305   5.2675  -0.2519   0.2459
 3WW  H63  H  HCR5  0   0.271   4.2732   2.1646   0.6431
 3WW  H2   H  HNH2  0   0.350   0.3253  -1.9947  -0.7034
 3WW  H10  H  HNH2  0   0.359   0.6519  -1.2919  -2.1481

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
 3WW  C39  N6   aromatic  1.365  0.020  1.365
 3WW  C39  C38  aromatic  1.358  0.020  1.358
 3WW  N6   C32  aromatic  1.294  0.020  1.294
 3WW  C36  C35  aromatic  1.389  0.020  1.389
 3WW  C36  C37  aromatic  1.389  0.020  1.389
 3WW  C35  C34  aromatic  1.389  0.020  1.389
 3WW  C37  C31  aromatic  1.393  0.020  1.393
 3WW  C34  C33  aromatic  1.388  0.020  1.388
 3WW  C31  C33  aromatic  1.392  0.020  1.392
 3WW  C31  C30  single    1.502  0.020  1.502
 3WW  C30  C29  single    1.538  0.020  1.538
 3WW  C38  S1   aromatic  1.713  0.020  1.713
 3WW  C32  C29  single    1.510  0.020  1.510
 3WW  C32  S1   aromatic  1.730  0.020  1.730
 3WW  C29  N2   single    1.442  0.020  1.442
 3WW  N2   H10  single    0.890  0.020  1.040
 3WW  C29  H54  single    0.970  0.020  1.090
 3WW  C30  H55  single    0.970  0.020  1.090
 3WW  C30  H56  single    0.970  0.020  1.090
 3WW  C33  H57  single    0.930  0.020  1.080
 3WW  C34  H58  single    0.930  0.020  1.080
 3WW  C35  H59  single    0.930  0.020  1.080
 3WW  C36  H60  single    0.930  0.020  1.080
 3WW  C37  H61  single    0.930  0.020  1.080
 3WW  C38  H62  single    0.930  0.020  1.080
 3WW  C39  H63  single    0.930  0.020  1.080
 3WW  N2   H2   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
 3WW  C39  N6   C32  111.43  3.000
 3WW  H2   N2   H10  108.20  3.000
 3WW  H2   N2   C29  112.10  3.000
 3WW  H10  N2   C29  111.70  3.000
 3WW  H54  C29  C32  106.23  3.000
 3WW  H54  C29  C30  107.89  3.000
 3WW  C32  C29  C30  109.01  3.000
 3WW  H54  C29  N2   107.99  3.000
 3WW  C32  C29  N2   114.90  3.000
 3WW  C30  C29  N2   110.51  3.000
 3WW  H56  C30  H55  106.83  3.000
 3WW  H56  C30  C31  110.04  3.000
 3WW  H55  C30  C31  110.27  3.000
 3WW  H56  C30  C29  108.15  3.000
 3WW  H55  C30  C29  108.73  3.000
 3WW  C31  C30  C29  112.63  3.000
 3WW  C37  C31  C33  118.48  3.000
 3WW  C33  C31  C30  121.29  3.000
 3WW  C37  C31  C30  120.22  3.000
 3WW  S1   C32  C29  121.05  3.000
 3WW  S1   C32  N6   114.03  3.000
 3WW  C29  C32  N6   124.90  3.000
 3WW  H57  C33  C34  119.60  3.000
 3WW  H57  C33  C31  119.56  3.000
 3WW  C34  C33  C31  120.83  3.000
 3WW  H58  C34  C35  120.02  3.000
 3WW  H58  C34  C33  119.81  3.000
 3WW  C35  C34  C33  120.17  3.000
 3WW  H59  C35  C36  120.27  3.000
 3WW  H59  C35  C34  120.20  3.000
 3WW  C36  C35  C34  119.53  3.000
 3WW  H60  C36  C37  119.83  3.000
 3WW  H60  C36  C35  120.14  3.000
 3WW  C37  C36  C35  120.04  3.000
 3WW  H61  C37  C36  119.64  3.000
 3WW  H61  C37  C31  119.41  3.000
 3WW  C36  C37  C31  120.94  3.000
 3WW  C38  S1   C32   89.49  3.000
 3WW  H62  C38  C39  128.46  3.000
 3WW  H62  C38  S1   122.05  3.000
 3WW  C39  C38  S1   109.49  3.000
 3WW  H63  C39  C38  124.64  3.000
 3WW  H63  C39  N6   119.80  3.000
 3WW  C38  C39  N6   115.56  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
 3WW  CONST_01  S1   C38  C39  N6     0.00   0.0  0
 3WW  CONST_02  C38  S1   C32  N6     0.00   0.0  0
 3WW  CONST_03  C35  C36  C37  C31    0.00   0.0  0
 3WW  CONST_04  C35  C34  C33  C31    0.00   0.0  0
 3WW  CONST_05  C38  C39  N6   C32    0.00   0.0  0
 3WW  CONST_06  C39  C38  S1   C32    0.00   0.0  0
 3WW  CONST_07  C36  C35  C34  C33    0.00   0.0  0
 3WW  CONST_08  C36  C37  C31  C33    0.00   0.0  0
 3WW  CONST_09  C37  C36  C35  C34    0.00   0.0  0
 3WW  CONST_10  C37  C31  C33  C34    0.00   0.0  0
 3WW  CONST_11  C39  N6   C32  S1     0.00   0.0  0
 3WW  CONST_12  C39  N6   C32  C29  180.00   0.0  0
 3WW  CONST_13  C38  S1   C32  C29  180.00   0.0  0
 3WW  CONST_14  C36  C37  C31  C30  180.00   0.0  0
 3WW  CONST_15  C34  C33  C31  C30  180.00   0.0  0
 3WW  CONST_16  H62  C38  C39  N6   180.00   0.0  0
 3WW  CONST_17  H60  C36  C37  C31  180.00   0.0  0
 3WW  CONST_18  H58  C34  C33  C31  180.00   0.0  0
 3WW  CONST_19  H63  C39  N6   C32  180.00   0.0  0
 3WW  CONST_20  H59  C35  C34  C33  180.00   0.0  0
 3WW  CONST_21  H61  C37  C31  C33  180.00   0.0  0
 3WW  CONST_22  H57  C33  C34  C35  180.00   0.0  0
 3WW  Var_01    C37  C31  C30  C29  -85.04  30.0  2

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
 3WW  chir_01  C29  C30  C32  N2  negativ

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
 3WW  plan-1  N6   0.020
 3WW  plan-1  C29  0.020
 3WW  plan-1  C32  0.020
 3WW  plan-1  S1   0.020
 3WW  plan-1  C38  0.020
 3WW  plan-1  C39  0.020
 3WW  plan-1  H62  0.020
 3WW  plan-1  H63  0.020
 3WW  plan-2  C30  0.020
 3WW  plan-2  C31  0.020
 3WW  plan-2  C33  0.020
 3WW  plan-2  C34  0.020
 3WW  plan-2  C35  0.020
 3WW  plan-2  C36  0.020
 3WW  plan-2  C37  0.020
 3WW  plan-2  H57  0.020
 3WW  plan-2  H58  0.020
 3WW  plan-2  H59  0.020
 3WW  plan-2  H60  0.020
 3WW  plan-2  H61  0.020

