# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:38:10 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
#
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
 KWD  KWD  2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide  ligand  26  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KWD
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
 KWD  C10  C   CR15  0  -0.594  -0.5066   1.6040   0.0127
 KWD  C12  C   CR5   0   0.300  -2.2042  -0.0916  -0.0122
 KWD  C14  C   C     0   0.591  -4.6026  -0.3494  -0.0262
 KWD  C16  C   CH2   0  -0.685  -5.6877  -1.4070  -0.0385
 KWD  C17  C   CSP   0   0.146  -7.0053  -0.8027  -0.0435
 KWD  C2   C   CR6   0  -0.024   4.0242  -0.9347   0.0005
 KWD  C3   C   CR16  0  -0.197   3.0020  -1.8706   0.0094
 KWD  C4   C   CR16  0  -0.295   1.6805  -1.4608   0.0091
 KWD  C5   C   CR6   0   0.061   1.3533  -0.1053   0.0001
 KWD  C6   C   CR16  0  -0.293   2.3869   0.8292  -0.0095
 KWD  C7   C   CR6   0   0.032   3.7083   0.4205  -0.0090
 KWD  C9   C   CR5   0   0.388  -0.0500   0.3221   0.0003
 KWD  N13  N   NH1   0  -0.701  -3.3465  -0.8568  -0.0250
 KWD  N18  N   NS    0  -0.252  -8.0578  -0.3421  -0.0467
 KWD  N19  N   N     0  -0.446  -1.0332  -0.6320  -0.0132
 KWD  O15  O   O     0  -0.428  -4.8286   0.8404  -0.0178
 KWD  S11  S   S2    0   0.268  -2.2235   1.6371   0.0058
 KWD  CL8  CL  CL    0  -0.093   4.9553   1.6091  -0.0212
 KWD  H1   H   HCR5  0   0.309   0.0563   2.5242   0.0257
 KWD  H2   H   HCH2  0   0.362  -5.5835  -2.0473  -0.9187
 KWD  H3   H   HCH2  0   0.362  -5.5946  -2.0559   0.8365
 KWD  H4   H   HCR6  0   0.291   3.2412  -2.9252   0.0163
 KWD  H5   H   HCR6  0   0.271   0.8984  -2.2063   0.0160
 KWD  H6   H   HCR6  0   0.280   2.1753   1.8899  -0.0189
 KWD  H7   H   HNH1  0   0.441  -3.2027  -1.8580  -0.0346
 KWD  CL1  CL  CL    0  -0.093   5.6634  -1.4577   0.0006

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
 KWD  N18  C17  triple    1.149  0.020  1.149
 KWD  C17  C16  single    1.450  0.020  1.450
 KWD  O15  C14  double    1.211  0.020  1.211
 KWD  C16  C14  single    1.515  0.020  1.515
 KWD  C14  N13  single    1.355  0.020  1.355
 KWD  S11  C12  aromatic  1.729  0.020  1.729
 KWD  S11  C10  aromatic  1.717  0.020  1.717
 KWD  N13  C12  single    1.375  0.020  1.375
 KWD  C12  N19  aromatic  1.290  0.020  1.290
 KWD  C10  C9   aromatic  1.361  0.020  1.361
 KWD  N19  C9   aromatic  1.370  0.020  1.370
 KWD  C9   C5   single    1.467  0.020  1.467
 KWD  C5   C4   aromatic  1.394  0.020  1.394
 KWD  C5   C6   aromatic  1.393  0.020  1.393
 KWD  C4   C3   aromatic  1.384  0.020  1.384
 KWD  C6   C7   aromatic  1.383  0.020  1.383
 KWD  C3   C2   aromatic  1.386  0.020  1.386
 KWD  C7   C2   aromatic  1.392  0.020  1.392
 KWD  C7   CL8  single    1.723  0.020  1.723
 KWD  C2   CL1  single    1.721  0.020  1.721
 KWD  C10  H1   single    0.930  0.020  1.080
 KWD  C16  H2   single    0.970  0.020  1.090
 KWD  C16  H3   single    0.970  0.020  1.090
 KWD  C3   H4   single    0.930  0.020  1.080
 KWD  C4   H5   single    0.930  0.020  1.080
 KWD  C6   H6   single    0.930  0.020  1.080
 KWD  N13  H7   single    0.860  0.020  1.020

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
 KWD  H1   C10  S11  120.35  3.000
 KWD  H1   C10  C9   128.94  3.000
 KWD  S11  C10  C9   110.71  3.000
 KWD  S11  C12  N19  115.41  3.000
 KWD  N19  C12  N13  121.41  3.000
 KWD  S11  C12  N13  123.18  3.000
 KWD  O15  C14  N13  122.75  3.000
 KWD  N13  C14  C16  113.74  3.000
 KWD  O15  C14  C16  123.50  3.000
 KWD  H3   C16  H2   106.77  3.000
 KWD  H3   C16  C17  109.12  3.000
 KWD  H2   C16  C17  109.15  3.000
 KWD  H3   C16  C14  110.28  3.000
 KWD  H2   C16  C14  110.31  3.000
 KWD  C17  C16  C14  111.10  3.000
 KWD  N18  C17  C16  180.00  3.000
 KWD  CL1  C2   C7   120.82  3.000
 KWD  CL1  C2   C3   119.82  3.000
 KWD  C7   C2   C3   119.36  3.000
 KWD  H4   C3   C4   120.01  3.000
 KWD  H4   C3   C2   119.70  3.000
 KWD  C4   C3   C2   120.29  3.000
 KWD  H5   C4   C5   120.06  3.000
 KWD  H5   C4   C3   119.14  3.000
 KWD  C5   C4   C3   120.80  3.000
 KWD  C9   C5   C6   120.95  3.000
 KWD  C6   C5   C4   118.55  3.000
 KWD  C9   C5   C4   120.50  3.000
 KWD  H6   C6   C7   118.47  3.000
 KWD  H6   C6   C5   120.83  3.000
 KWD  C7   C6   C5   120.70  3.000
 KWD  CL8  C7   C6   119.19  3.000
 KWD  CL8  C7   C2   120.51  3.000
 KWD  C6   C7   C2   120.30  3.000
 KWD  N19  C9   C5   118.92  3.000
 KWD  C5   C9   C10  126.54  3.000
 KWD  N19  C9   C10  114.54  3.000
 KWD  H7   N13  C14  120.17  3.000
 KWD  H7   N13  C12  115.65  3.000
 KWD  C14  N13  C12  124.18  3.000
 KWD  C9   N19  C12  111.09  3.000
 KWD  C12  S11  C10   88.26  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
 KWD  CONST_01  N19  C12  S11  C10    0.00   0.0  0
 KWD  CONST_02  C12  N19  C9   C10    0.00   0.0  0
 KWD  CONST_03  C4   C5   C9   C10  180.00   0.0  0
 KWD  CONST_04  C6   C5   C9   C10    0.00   0.0  0
 KWD  CONST_05  C9   C10  S11  C12    0.00   0.0  0
 KWD  CONST_06  C5   C9   N19  C12  180.00   0.0  0
 KWD  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 KWD  CONST_08  C5   C6   C7   C2     0.00   0.0  0
 KWD  CONST_09  C9   C5   C4   C3   180.00   0.0  0
 KWD  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 KWD  CONST_11  C6   C7   C2   C3     0.00   0.0  0
 KWD  CONST_12  N19  C9   C5   C4     0.00   0.0  0
 KWD  CONST_13  C7   C6   C5   C4     0.00   0.0  0
 KWD  CONST_14  C7   C2   C3   C4     0.00   0.0  0
 KWD  CONST_15  S11  C10  C9   C5   180.00   0.0  0
 KWD  CONST_16  N19  C9   C5   C6   180.00   0.0  0
 KWD  CONST_17  C9   C5   C6   C7   180.00   0.0  0
 KWD  CONST_18  S11  C12  N19  C9     0.00   0.0  0
 KWD  CONST_19  S11  C10  C9   N19    0.00   0.0  0
 KWD  CONST_20  N13  C12  S11  C10  180.00   0.0  0
 KWD  CONST_21  CL8  C7   C2   C3   180.00   0.0  0
 KWD  CONST_22  CL1  C2   C3   C4   180.00   0.0  0
 KWD  CONST_23  CL8  C7   C6   C5   180.00   0.0  0
 KWD  CONST_24  CL1  C2   C7   C6   180.00   0.0  0
 KWD  CONST_25  N13  C12  N19  C9   180.00   0.0  0
 KWD  CONST_26  H1   C10  S11  C12  180.00   0.0  0
 KWD  CONST_27  H5   C4   C3   C2   180.00   0.0  0
 KWD  CONST_28  H6   C6   C7   C2   180.00   0.0  0
 KWD  CONST_29  H4   C3   C4   C5   180.00   0.0  0
 KWD  CONST_30  S11  C12  N13  C14    0.00   0.0  0
 KWD  CONST_31  N19  C12  N13  C14  180.00   0.0  0
 KWD  CONST_32  H7   N13  C12  N19    0.00   0.0  0
 KWD  CONST_33  O15  C14  N13  C12    0.00   0.0  0
 KWD  CONST_34  C16  C14  N13  C12  180.00   0.0  0
 KWD  Var_01    O15  C14  C16  C17    0.19  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
 KWD  plan-1  C10  0.020
 KWD  plan-1  C12  0.020
 KWD  plan-1  C5   0.020
 KWD  plan-1  C9   0.020
 KWD  plan-1  N13  0.020
 KWD  plan-1  N19  0.020
 KWD  plan-1  S11  0.020
 KWD  plan-1  H1   0.020
 KWD  plan-2  C2   0.020
 KWD  plan-2  C3   0.020
 KWD  plan-2  C4   0.020
 KWD  plan-2  C5   0.020
 KWD  plan-2  C6   0.020
 KWD  plan-2  C7   0.020
 KWD  plan-2  C9   0.020
 KWD  plan-2  CL8  0.020
 KWD  plan-2  H4   0.020
 KWD  plan-2  H5   0.020
 KWD  plan-2  H6   0.020
 KWD  plan-2  CL1  0.020
 KWD  plan-3  C12  0.020
 KWD  plan-3  C14  0.020
 KWD  plan-3  C16  0.020
 KWD  plan-3  N13  0.020
 KWD  plan-3  O15  0.020
 KWD  plan-3  H7   0.020

