# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:25:58 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-(6-chloranyl-1,3-benzothiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2cc(Cl)ccc2n1
#
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
 Y3L  Y3L  N-(6-chloranyl-1,3-benzothiazol-2-yl)ethanamide  ligand  21  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Y3L
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
 Y3L  NAG   N   N     0  -0.442   0.8920  -1.5165  -0.0109
 Y3L  CAM   C   CR56  0   0.358  -0.4169  -1.1051  -0.0072
 Y3L  CAE   C   CR16  0  -0.316  -1.5315  -1.9421  -0.0066
 Y3L  CAD   C   CR16  0  -0.216  -2.7952  -1.3843  -0.0030
 Y3L  CAK   C   CR6   0  -0.054  -2.9473   0.0035   0.0017
 Y3L  CLAC  CL  CL    0  -0.124  -4.5478   0.6703   0.0068
 Y3L  CAF   C   CR16  0  -0.242  -1.8634   0.8619   0.0016
 Y3L  CAN   C   CR56  0  -0.240  -0.6016   0.2847  -0.0034
 Y3L  SAI   S   S2    0   0.238   0.9417   1.0830  -0.0061
 Y3L  CAL   C   CR5   0   0.305   1.6839  -0.5013  -0.0105
 Y3L  NAH   N   NH1   0  -0.694   3.0427  -0.6575  -0.0147
 Y3L  CAJ   C   C     0   0.546   3.9487   0.3654  -0.0129
 Y3L  OAB   O   O     0  -0.451   3.5805   1.5244  -0.0055
 Y3L  CAA   C   CH3   0  -0.783   5.3885  -0.0500  -0.0168
 Y3L  HAH   H   HNH1  0   0.433   3.3685  -1.6141  -0.0228
 Y3L  HAE   H   HCR6  0   0.274  -1.4062  -3.0167  -0.0092
 Y3L  HAD   H   HCR6  0   0.283  -3.6671  -2.0235  -0.0036
 Y3L  HAF   H   HCR6  0   0.294  -1.9965   1.9351   0.0056
 Y3L  HAA1  H   HCH3  0   0.264   5.5259  -1.1282  -0.0495
 Y3L  HAA2  H   HCH3  0   0.283   5.8876   0.3937  -0.8779
 Y3L  HAA3  H   HCH3  0   0.284   5.8754   0.3371   0.8783

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
 Y3L  NAG  CAM   aromatic  1.372  0.020  1.372
 Y3L  NAG  CAL   aromatic  1.288  0.020  1.288
 Y3L  CAM  CAE   aromatic  1.394  0.020  1.394
 Y3L  CAM  CAN   aromatic  1.402  0.020  1.402
 Y3L  CAE  CAD   aromatic  1.381  0.020  1.381
 Y3L  CAD  CAK   aromatic  1.396  0.020  1.396
 Y3L  CAK  CLAC  single    1.734  0.020  1.734
 Y3L  CAK  CAF   aromatic  1.383  0.020  1.383
 Y3L  CAF  CAN   aromatic  1.388  0.020  1.388
 Y3L  CAN  SAI   aromatic  1.738  0.020  1.738
 Y3L  SAI  CAL   aromatic  1.749  0.020  1.749
 Y3L  CAL  NAH   single    1.368  0.020  1.368
 Y3L  NAH  CAJ   single    1.366  0.020  1.366
 Y3L  CAJ  OAB   double    1.216  0.020  1.216
 Y3L  CAJ  CAA   single    1.499  0.020  1.499
 Y3L  NAH  HAH   single    0.860  0.020  1.020
 Y3L  CAE  HAE   single    0.930  0.020  1.080
 Y3L  CAD  HAD   single    0.930  0.020  1.080
 Y3L  CAF  HAF   single    0.930  0.020  1.080
 Y3L  CAA  HAA1  single    0.970  0.020  1.090
 Y3L  CAA  HAA2  single    0.970  0.020  1.090
 Y3L  CAA  HAA3  single    0.970  0.020  1.090

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
 Y3L  CAL   NAG  CAM   110.50  3.000
 Y3L  CAN   CAM  CAE   119.33  3.000
 Y3L  CAN   CAM  NAG   115.03  3.000
 Y3L  CAE   CAM  NAG   125.64  3.000
 Y3L  HAE   CAE  CAD   120.47  3.000
 Y3L  HAE   CAE  CAM   120.25  3.000
 Y3L  CAD   CAE  CAM   119.28  3.000
 Y3L  HAD   CAD  CAK   119.98  3.000
 Y3L  HAD   CAD  CAE   119.94  3.000
 Y3L  CAK   CAD  CAE   120.07  3.000
 Y3L  CAF   CAK  CLAC  119.01  3.000
 Y3L  CAF   CAK  CAD   122.12  3.000
 Y3L  CLAC  CAK  CAD   118.87  3.000
 Y3L  HAF   CAF  CAN   121.65  3.000
 Y3L  HAF   CAF  CAK   121.30  3.000
 Y3L  CAN   CAF  CAK   117.04  3.000
 Y3L  SAI   CAN  CAF   128.07  3.000
 Y3L  SAI   CAN  CAM   109.78  3.000
 Y3L  CAF   CAN  CAM   122.15  3.000
 Y3L  CAL   SAI  CAN    87.75  3.000
 Y3L  NAH   CAL  SAI   121.66  3.000
 Y3L  NAH   CAL  NAG   121.39  3.000
 Y3L  SAI   CAL  NAG   116.95  3.000
 Y3L  HAH   NAH  CAJ   119.66  3.000
 Y3L  HAH   NAH  CAL   115.37  3.000
 Y3L  CAJ   NAH  CAL   124.97  3.000
 Y3L  CAA   CAJ  OAB   123.72  3.000
 Y3L  CAA   CAJ  NAH   115.44  3.000
 Y3L  OAB   CAJ  NAH   120.84  3.000
 Y3L  HAA3  CAA  HAA2  107.45  3.000
 Y3L  HAA3  CAA  HAA1  108.69  3.000
 Y3L  HAA2  CAA  HAA1  108.79  3.000
 Y3L  HAA3  CAA  CAJ   109.18  3.000
 Y3L  HAA2  CAA  CAJ   109.22  3.000
 Y3L  HAA1  CAA  CAJ   113.35  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
 Y3L  CONST_01  CAD   CAE  CAM  NAG   180.00   0.0  0
 Y3L  CONST_02  CAF   CAN  CAM  NAG   180.00   0.0  0
 Y3L  CONST_03  SAI   CAN  CAM  NAG     0.00   0.0  0
 Y3L  CONST_04  CAN   SAI  CAL  NAG     0.00   0.0  0
 Y3L  CONST_05  SAI   CAL  NAG  CAM     0.00   0.0  0
 Y3L  CONST_06  CAK   CAD  CAE  CAM     0.00   0.0  0
 Y3L  CONST_07  CAK   CAF  CAN  CAM     0.00   0.0  0
 Y3L  CONST_08  CAL   SAI  CAN  CAM     0.00   0.0  0
 Y3L  CONST_09  CAL   NAG  CAM  CAE   180.00   0.0  0
 Y3L  CONST_10  CAF   CAN  CAM  CAE     0.00   0.0  0
 Y3L  CONST_11  SAI   CAN  CAM  CAE   180.00   0.0  0
 Y3L  CONST_12  CAF   CAK  CAD  CAE     0.00   0.0  0
 Y3L  CONST_13  CAN   CAM  CAE  CAD     0.00   0.0  0
 Y3L  CONST_14  CAN   CAF  CAK  CAD     0.00   0.0  0
 Y3L  CONST_15  SAI   CAN  CAF  CAK   180.00   0.0  0
 Y3L  CONST_16  CAL   SAI  CAN  CAF   180.00   0.0  0
 Y3L  CONST_17  CAL   NAG  CAM  CAN     0.00   0.0  0
 Y3L  CONST_18  NAH   CAL  NAG  CAM   180.00   0.0  0
 Y3L  CONST_19  CLAC  CAK  CAD  CAE   180.00   0.0  0
 Y3L  CONST_20  CAN   CAF  CAK  CLAC  180.00   0.0  0
 Y3L  CONST_21  NAH   CAL  SAI  CAN   180.00   0.0  0
 Y3L  CONST_22  HAE   CAE  CAM  NAG     0.00   0.0  0
 Y3L  CONST_23  HAD   CAD  CAE  CAM   180.00   0.0  0
 Y3L  CONST_24  HAF   CAF  CAN  CAM   180.00   0.0  0
 Y3L  CONST_25  CAJ   NAH  CAL  NAG   180.00   0.0  0
 Y3L  CONST_26  CAJ   NAH  CAL  SAI     0.00   0.0  0
 Y3L  CONST_27  HAH   NAH  CAL  NAG     0.00   0.0  0
 Y3L  CONST_28  OAB   CAJ  NAH  CAL     0.00   0.0  0
 Y3L  CONST_29  CAA   CAJ  NAH  CAL   180.00   0.0  0
 Y3L  Var_01    HAA1  CAA  CAJ  NAH     1.66  30.0  3

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
 Y3L  plan-1  NAG   0.020
 Y3L  plan-1  CAM   0.020
 Y3L  plan-1  CAE   0.020
 Y3L  plan-1  CAD   0.020
 Y3L  plan-1  CAK   0.020
 Y3L  plan-1  CLAC  0.020
 Y3L  plan-1  CAF   0.020
 Y3L  plan-1  CAN   0.020
 Y3L  plan-1  SAI   0.020
 Y3L  plan-1  CAL   0.020
 Y3L  plan-1  NAH   0.020
 Y3L  plan-1  HAE   0.020
 Y3L  plan-1  HAD   0.020
 Y3L  plan-1  HAF   0.020
 Y3L  plan-2  CAL   0.020
 Y3L  plan-2  NAH   0.020
 Y3L  plan-2  CAJ   0.020
 Y3L  plan-2  OAB   0.020
 Y3L  plan-2  CAA   0.020
 Y3L  plan-2  HAH   0.020

