# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 20:34:42 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: 5-chloro-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(Cl)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
 1DH  1DH  5-chloro-1,3-thiazol-2-amine  ligand  10  7  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DH
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
 1DH  NAD  N   N     0  -0.430   1.1921  -1.3837   0.0555
 1DH  CAC  C   CR15  0   0.025  -0.1736  -1.3794   0.0240
 1DH  CAG  C   CR5   0  -0.296  -0.7534  -0.1610   0.0010
 1DH  CLG  CL  CL    0  -0.086  -2.4151   0.2184  -0.0515
 1DH  SAE  S   S2    0   0.214   0.4591   1.0843   0.0236
 1DH  CAF  C   CR5   0   0.286   1.6685  -0.1766   0.0589
 1DH  NAA  N   NH2   0  -0.812   2.9811   0.1307   0.1437
 1DH  H1   H   HCR5  0   0.287  -0.7166  -2.3141   0.0156
 1DH  H2   H   HNH2  0   0.407   3.2891   1.0376  -0.1655
 1DH  H3   H   HNH2  0   0.405   3.6196  -0.6180  -0.0762

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
 1DH  SAE  CAF  aromatic  1.747  0.020  1.747
 1DH  SAE  CAG  aromatic  1.738  0.020  1.738
 1DH  NAA  CAF  single    1.351  0.020  1.351
 1DH  CAF  NAD  aromatic  1.298  0.020  1.298
 1DH  CLG  CAG  single    1.705  0.020  1.705
 1DH  CAG  CAC  aromatic  1.350  0.020  1.350
 1DH  NAD  CAC  aromatic  1.366  0.020  1.366
 1DH  CAC  H1   single    0.930  0.020  1.080
 1DH  NAA  H2   single    0.890  0.020  1.040
 1DH  NAA  H3   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
 1DH  CAF  NAD  CAC  111.36  3.000
 1DH  H1   CAC  CAG  124.38  3.000
 1DH  H1   CAC  NAD  119.98  3.000
 1DH  CAG  CAC  NAD  115.64  3.000
 1DH  SAE  CAG  CLG  121.38  3.000
 1DH  CLG  CAG  CAC  128.32  3.000
 1DH  SAE  CAG  CAC  110.30  3.000
 1DH  CAF  SAE  CAG   88.06  3.000
 1DH  NAA  CAF  SAE  120.64  3.000
 1DH  NAA  CAF  NAD  124.65  3.000
 1DH  SAE  CAF  NAD  114.65  3.000
 1DH  H3   NAA  H2   114.10  3.000
 1DH  H3   NAA  CAF  115.64  3.000
 1DH  H2   NAA  CAF  118.89  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
 1DH  CONST_01  CAG  SAE  CAF  NAD    0.00  0.0  0
 1DH  CONST_02  SAE  CAG  CAC  NAD    0.00  0.0  0
 1DH  CONST_03  CAF  SAE  CAG  CAC    0.00  0.0  0
 1DH  CONST_04  SAE  CAF  NAD  CAC    0.00  0.0  0
 1DH  CONST_05  CAF  NAD  CAC  CAG    0.00  0.0  0
 1DH  CONST_06  CLG  CAG  CAC  NAD  180.00  0.0  0
 1DH  CONST_07  NAA  CAF  NAD  CAC  180.00  0.0  0
 1DH  CONST_08  NAA  CAF  SAE  CAG  180.00  0.0  0
 1DH  CONST_09  CAF  SAE  CAG  CLG  180.00  0.0  0
 1DH  CONST_10  H1   CAC  CAG  SAE  180.00  0.0  0

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
 1DH  plan-1  NAD  0.020
 1DH  plan-1  CAC  0.020
 1DH  plan-1  CAG  0.020
 1DH  plan-1  CLG  0.020
 1DH  plan-1  SAE  0.020
 1DH  plan-1  CAF  0.020
 1DH  plan-1  NAA  0.020
 1DH  plan-1  H1   0.020
 1DH  plan-2  CAF  0.020
 1DH  plan-2  NAA  0.020
 1DH  plan-2  H2   0.020
 1DH  plan-2  H3   0.020

