# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:07:59 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1snnc1CN2CCOCC2
#
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
 WJ4  WJ4  4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]morpholine  ligand  23  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WJ4
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
 WJ4  N1  N   N     0  -0.224  4.8992  -5.0542  -19.0450
 WJ4  C4  C   CH2   0  -0.149  6.8404   0.4563  -18.8436
 WJ4  C5  C   CH2   0  -0.216  7.7352  -1.0849  -20.3553
 WJ4  C6  C   CH2   0  -0.283  6.8956  -2.2582  -19.8427
 WJ4  N   N   N     0  -0.333  4.0144  -5.6536  -19.7303
 WJ4  C   C   CR5   0  -0.346  3.4147  -3.3627  -19.2349
 WJ4  O   O   O2    0  -0.486  7.0424   0.1292  -20.2051
 WJ4  C1  C   CR5   0   0.382  4.6222  -3.7656  -18.7318
 WJ4  C2  C   CH2   0  -0.339  5.5704  -2.9236  -17.9407
 WJ4  C3  C   CH2   0  -0.354  6.7105  -0.7875  -17.9634
 WJ4  N2  N   NT    0  -0.407  6.0618  -1.8235  -18.7333
 WJ4  S   S   S2    0   0.490  2.7101  -4.6561  -20.0720
 WJ4  CL  CL  CL    0  -0.027  2.6982  -1.8432  -19.0575
 WJ4  H4  H   HCH2  0   0.202  7.6562   1.0867  -18.4667
 WJ4  H6  H   HCH2  0   0.249  7.9517  -1.2149  -21.4163
 WJ4  H7  H   HCH2  0   0.210  8.7009  -1.0504  -19.8346
 WJ4  H8  H   HCH2  0   0.234  6.2578  -2.6507  -20.6401
 WJ4  H9  H   HCH2  0   0.203  7.5813  -3.0725  -19.5563
 WJ4  H1  H   HCH2  0   0.268  5.0442  -2.5190  -17.0720
 WJ4  H   H   HCH2  0   0.235  6.3713  -3.5737  -17.5547
 WJ4  H3  H   HCH2  0   0.257  6.0982  -0.5387  -17.0945
 WJ4  H2  H   HCH2  0   0.211  7.6909  -1.1017  -17.5690
 WJ4  H5  H   HCH2  0   0.222  5.9204   1.0422  -18.7980

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
 WJ4  C   CL  single    1.689  0.020  1.689
 WJ4  C   S   aromatic  1.694  0.020  1.694
 WJ4  S   N   aromatic  1.677  0.020  1.677
 WJ4  N   N1  aromatic  1.270  0.020  1.270
 WJ4  N1  C1  aromatic  1.355  0.020  1.355
 WJ4  C1  C   aromatic  1.369  0.020  1.369
 WJ4  C2  C1  single    1.495  0.020  1.495
 WJ4  N2  C2  single    1.442  0.020  1.442
 WJ4  N2  C3  single    1.445  0.020  1.445
 WJ4  C3  C4  single    1.529  0.020  1.529
 WJ4  C4  O   single    1.415  0.020  1.415
 WJ4  O   C5  single    1.406  0.020  1.406
 WJ4  C5  C6  single    1.531  0.020  1.531
 WJ4  C6  N2  single    1.454  0.020  1.454
 WJ4  C4  H5  single    0.970  0.020  1.090
 WJ4  C4  H4  single    0.970  0.020  1.090
 WJ4  C5  H6  single    0.970  0.020  1.090
 WJ4  C5  H7  single    0.970  0.020  1.090
 WJ4  C6  H8  single    0.970  0.020  1.090
 WJ4  C6  H9  single    0.970  0.020  1.090
 WJ4  C2  H1  single    0.970  0.020  1.090
 WJ4  C2  H   single    0.970  0.020  1.090
 WJ4  C3  H3  single    0.970  0.020  1.090
 WJ4  C3  H2  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
 WJ4  C1  N1  N   115.56  3.000
 WJ4  H4  C4  H5  107.68  3.000
 WJ4  H4  C4  C3  109.43  3.000
 WJ4  H5  C4  C3  109.93  3.000
 WJ4  H4  C4  O   110.92  3.000
 WJ4  H5  C4  O   106.54  3.000
 WJ4  C3  C4  O   112.21  3.000
 WJ4  H7  C5  H6  106.89  3.000
 WJ4  H7  C5  O   110.84  3.000
 WJ4  H6  C5  O   107.74  3.000
 WJ4  H7  C5  C6  110.35  3.000
 WJ4  H6  C5  C6  110.07  3.000
 WJ4  O   C5  C6  110.84  3.000
 WJ4  H9  C6  H8  106.68  3.000
 WJ4  H9  C6  N2  112.28  3.000
 WJ4  H8  C6  N2  109.21  3.000
 WJ4  H9  C6  C5  108.18  3.000
 WJ4  H8  C6  C5  110.53  3.000
 WJ4  N2  C6  C5  109.92  3.000
 WJ4  S   N   N1  111.78  3.000
 WJ4  CL  C   S   124.21  3.000
 WJ4  S   C   C1  108.89  3.000
 WJ4  CL  C   C1  126.89  3.000
 WJ4  C5  O   C4  111.89  3.000
 WJ4  C2  C1  C   126.05  3.000
 WJ4  C2  C1  N1  121.90  3.000
 WJ4  C   C1  N1  112.04  3.000
 WJ4  H   C2  H1  106.86  3.000
 WJ4  H   C2  N2  113.27  3.000
 WJ4  H1  C2  N2  108.57  3.000
 WJ4  H   C2  C1  108.32  3.000
 WJ4  H1  C2  C1  108.89  3.000
 WJ4  N2  C2  C1  110.79  3.000
 WJ4  H2  C3  H3  106.20  3.000
 WJ4  H2  C3  N2  112.68  3.000
 WJ4  H3  C3  N2  109.62  3.000
 WJ4  H2  C3  C4  111.23  3.000
 WJ4  H3  C3  C4  108.68  3.000
 WJ4  N2  C3  C4  108.34  3.000
 WJ4  C3  N2  C2  114.03  3.000
 WJ4  C3  N2  C6  111.31  3.000
 WJ4  C2  N2  C6  112.74  3.000
 WJ4  C   S   N    91.72  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
 WJ4  CONST_01  C   S   N   N1    0.00   0.0  0
 WJ4  CONST_02  S   C   C1  N1    0.00   0.0  0
 WJ4  CONST_03  C1  C   S   N     0.00   0.0  0
 WJ4  CONST_04  C   C1  N1  N     0.00   0.0  0
 WJ4  CONST_05  S   N   N1  C1    0.00   0.0  0
 WJ4  CONST_06  CL  C   C1  N1  180.00   0.0  0
 WJ4  CONST_07  CL  C   S   N   180.00   0.0  0
 WJ4  CONST_08  C2  C1  N1  N   180.00   0.0  0
 WJ4  CONST_09  S   C   C1  C2  180.00   0.0  0
 WJ4  Var_01    C6  N2  C3  C4   66.05  30.0  1
 WJ4  Var_02    C6  C5  O   C4   65.76  30.0  1
 WJ4  Var_03    C3  C4  O   C5  -30.53  30.0  1
 WJ4  Var_04    C3  N2  C6  C5  -32.19  30.0  1
 WJ4  Var_05    N2  C3  C4  O   -33.42  30.0  1
 WJ4  Var_06    N2  C6  C5  O   -32.22  30.0  1
 WJ4  Var_07    N2  C2  C1  N1  115.46  30.0  1
 WJ4  Var_08    C1  C2  N2  C6  -66.36  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
 WJ4  plan-1  N1  0.020
 WJ4  plan-1  N   0.020
 WJ4  plan-1  C   0.020
 WJ4  plan-1  C1  0.020
 WJ4  plan-1  C2  0.020
 WJ4  plan-1  S   0.020
 WJ4  plan-1  CL  0.020

