# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 11:00:42 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 4,5-dihydro-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NCCS1
#
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
 ATQ  ATQ  4,5-dihydro-1,3-thiazol-2-amine  ligand  12  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATQ
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
 ATQ  N1    N  N     0  -0.422  -1.3912  -0.2136   0.2494
 ATQ  C2    C  CR5   0   0.289  -0.2790  -0.0290   0.8326
 ATQ  S3    S  S2    0  -0.019   1.1197   0.4070  -0.1892
 ATQ  C4    C  CH2   0  -0.583   0.1372  -0.0445  -1.6473
 ATQ  C5    C  CH2   0  -0.290  -1.3177   0.0661  -1.1659
 ATQ  N2    N  NH2   0  -0.811  -0.0561  -0.1679   2.1584
 ATQ  H41   H  HCH2  0   0.281   0.3914  -1.0606  -1.9480
 ATQ  H42   H  HCH2  0   0.286   0.3572   0.6325  -2.4700
 ATQ  H51   H  HCH2  0   0.241  -1.9459  -0.6253  -1.7299
 ATQ  H52   H  HCH2  0   0.232  -1.6998   1.0740  -1.3626
 ATQ  HN21  H  HNH2  0   0.402   0.7918   0.1973   2.5566
 ATQ  HN22  H  HNH2  0   0.396  -0.8607  -0.1244   2.7628

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
 ATQ  N1  C2    double  1.269  0.020  1.269
 ATQ  N1  C5    single  1.445  0.020  1.445
 ATQ  C2  S3    single  1.786  0.020  1.786
 ATQ  C2  N2    single  1.352  0.020  1.352
 ATQ  S3  C4    single  1.815  0.020  1.815
 ATQ  C4  C5    single  1.536  0.020  1.536
 ATQ  C4  H41   single  0.970  0.020  1.090
 ATQ  C4  H42   single  0.970  0.020  1.090
 ATQ  C5  H51   single  0.970  0.020  1.090
 ATQ  C5  H52   single  0.970  0.020  1.090
 ATQ  N2  HN21  single  0.890  0.020  1.040
 ATQ  N2  HN22  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
 ATQ  C5    N1  C2    112.17  3.000
 ATQ  N2    C2  S3    117.20  3.000
 ATQ  N2    C2  N1    125.47  3.000
 ATQ  S3    C2  N1    117.31  3.000
 ATQ  C4    S3  C2     88.57  3.000
 ATQ  H42   C4  H41   108.93  3.000
 ATQ  H42   C4  C5    112.56  3.000
 ATQ  H41   C4  C5    111.99  3.000
 ATQ  H42   C4  S3    110.08  3.000
 ATQ  H41   C4  S3    109.11  3.000
 ATQ  C5    C4  S3    104.06  3.000
 ATQ  H52   C5  H51   106.81  3.000
 ATQ  H52   C5  C4    109.89  3.000
 ATQ  H51   C5  C4    109.73  3.000
 ATQ  H52   C5  N1    109.65  3.000
 ATQ  H51   C5  N1    110.75  3.000
 ATQ  C4    C5  N1    109.95  3.000
 ATQ  HN22  N2  HN21  114.85  3.000
 ATQ  HN22  N2  C2    116.90  3.000
 ATQ  HN21  N2  C2    119.36  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
 ATQ  CONST_01  C5    N1  C2  S3    0.00   0.0  0
 ATQ  CONST_02  N2    C2  N1  C5  180.00   0.0  0
 ATQ  CONST_03  HN21  N2  C2  N1  180.00   0.0  0
 ATQ  Var_01    S3    C4  C5  N1  -29.43  30.0  1
 ATQ  Var_02    C4    C5  N1  C2   22.53  30.0  1
 ATQ  Var_03    C5    C4  S3  C2   22.32  30.0  1

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
 ATQ  plan-1  N1    0.020
 ATQ  plan-1  C2    0.020
 ATQ  plan-1  S3    0.020
 ATQ  plan-1  C5    0.020
 ATQ  plan-1  N2    0.020
 ATQ  plan-1  HN21  0.020
 ATQ  plan-1  HN22  0.020

