# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:08:35 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)c1sccn1
#
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
 XAA  XAA  (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol  ligand  20  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XAA
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
 XAA  C5    C  CR15  0  -0.027   1.1160  -0.5369  -2.2466
 XAA  N1    N  N     0  -0.380   0.8241  -0.9565  -0.9793
 XAA  C4    C  CR15  0  -0.505   0.4123   0.5357  -2.6866
 XAA  C2    C  CR5   0   0.084  -0.0935  -0.2256  -0.4378
 XAA  S3    S  S2    0   0.217  -0.6723   1.0447  -1.4602
 XAA  C6    C  CH1   0  -0.189  -0.6023  -0.3876   0.9648
 XAA  N7    N  NH2   0  -0.788  -0.3625  -1.7480   1.3985
 XAA  C8    C  CH1   0   0.028   0.0058   0.7226   1.8593
 XAA  C9    C  CH3   0  -0.704  -0.5526   0.6780   3.2727
 XAA  O10   O  OH1   0  -0.657   1.4140   0.6797   1.8447
 XAA  HC5   H  HCR5  0   0.270   1.8655  -1.0586  -2.8242
 XAA  HC4   H  HCR5  0   0.306   0.4678   1.0318  -3.6422
 XAA  HC6   H  HCH1  0   0.262  -1.6854  -0.2227   0.9588
 XAA  HN71  H  HNH2  0   0.347   0.6260  -1.9638   1.3841
 XAA  HN72  H  HNH2  0   0.360  -0.6887  -1.8782   2.3470
 XAA  HC8   H  HCH1  0   0.229  -0.2667   1.6860   1.4164
 XAA  HC1   H  HCH3  0   0.249  -0.1585   1.5048   3.8637
 XAA  HC2   H  HCH3  0   0.236  -1.6401   0.7595   3.2680
 XAA  HC3   H  HCH3  0   0.222  -0.2887  -0.2502   3.7851
 XAA  H10   H  HOH1  0   0.443   1.7050  -0.0658   2.3801

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
 XAA  C5   N1    aromatic  1.367  0.020  1.367
 XAA  C5   C4    aromatic  1.356  0.020  1.356
 XAA  C5   HC5   single    0.930  0.020  1.080
 XAA  N1   C2    aromatic  1.292  0.020  1.292
 XAA  C4   S3    aromatic  1.714  0.020  1.714
 XAA  C4   HC4   single    0.930  0.020  1.080
 XAA  C2   S3    aromatic  1.730  0.020  1.730
 XAA  C2   C6    single    1.501  0.020  1.501
 XAA  C6   N7    single    1.448  0.020  1.448
 XAA  C6   C8    single    1.550  0.020  1.550
 XAA  C6   HC6   single    0.970  0.020  1.090
 XAA  N7   HN71  single    0.890  0.020  1.040
 XAA  N7   HN72  single    0.890  0.020  1.040
 XAA  C8   C9    single    1.520  0.020  1.520
 XAA  C8   O10   single    1.409  0.020  1.409
 XAA  C8   HC8   single    0.970  0.020  1.090
 XAA  C9   HC1   single    0.970  0.020  1.090
 XAA  C9   HC2   single    0.970  0.020  1.090
 XAA  C9   HC3   single    0.970  0.020  1.090
 XAA  O10  H10   single    0.850  0.020  0.980

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
 XAA  HC5   C5   C4    124.64  3.000
 XAA  HC5   C5   N1    119.71  3.000
 XAA  C4    C5   N1    115.65  3.000
 XAA  C2    N1   C5    111.51  3.000
 XAA  HC4   C4   S3    122.00  3.000
 XAA  HC4   C4   C5    128.66  3.000
 XAA  S3    C4   C5    109.33  3.000
 XAA  C6    C2   S3    121.20  3.000
 XAA  C6    C2   N1    124.84  3.000
 XAA  S3    C2   N1    113.91  3.000
 XAA  C2    S3   C4     89.60  3.000
 XAA  HC6   C6   C8    106.45  3.000
 XAA  HC6   C6   N7    107.87  3.000
 XAA  C8    C6   N7    115.80  3.000
 XAA  HC6   C6   C2    108.29  3.000
 XAA  C8    C6   C2    109.21  3.000
 XAA  N7    C6   C2    108.98  3.000
 XAA  HN72  N7   HN71  107.51  3.000
 XAA  HN72  N7   C6    110.39  3.000
 XAA  HN71  N7   C6    110.97  3.000
 XAA  HC8   C8   O10   105.75  3.000
 XAA  HC8   C8   C9    108.08  3.000
 XAA  O10   C8   C9    112.07  3.000
 XAA  HC8   C8   C6    107.41  3.000
 XAA  O10   C8   C6    111.37  3.000
 XAA  C9    C8   C6    111.80  3.000
 XAA  HC3   C9   HC2   107.84  3.000
 XAA  HC3   C9   HC1   107.63  3.000
 XAA  HC2   C9   HC1   107.83  3.000
 XAA  HC3   C9   C8    111.84  3.000
 XAA  HC2   C9   C8    111.11  3.000
 XAA  HC1   C9   C8    110.43  3.000
 XAA  H10   O10  C8    108.66  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
 XAA  CONST_01  S3   C2  N1  C5    0.00  0.0  0
 XAA  CONST_02  C2   S3  C4  C5    0.00  0.0  0
 XAA  CONST_03  S3   C4  C5  N1    0.00  0.0  0
 XAA  CONST_04  C4   S3  C2  N1    0.00  0.0  0
 XAA  CONST_05  C2   N1  C5  C4    0.00  0.0  0
 XAA  CONST_06  C6   C2  N1  C5  180.00  0.0  0
 XAA  CONST_07  C6   C2  S3  C4  180.00  0.0  0
 XAA  CONST_08  HC4  C4  C5  N1  180.00  0.0  0
 XAA  CONST_09  HC5  C5  N1  C2  180.00  0.0  0

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
 XAA  chir_01  C6  C2   N7  C8  negativ
 XAA  chir_02  C8  O10  C6  C9  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
 XAA  plan-1  C5   0.020
 XAA  plan-1  N1   0.020
 XAA  plan-1  C4   0.020
 XAA  plan-1  C2   0.020
 XAA  plan-1  S3   0.020
 XAA  plan-1  C6   0.020
 XAA  plan-1  HC5  0.020
 XAA  plan-1  HC4  0.020

