# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:13:26 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-(4-cyanobenzyl)thioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=CNCc1ccc(cc1)C#N
#
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
 1ZW  1ZW  N-(4-cyanobenzyl)thioformamide  ligand  20  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ZW
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
 1ZW  CAK  C  C1    0  -0.103   3.3580   0.1498   0.9644
 1ZW  SAC  S  S1    0  -0.361   4.4671   0.5381  -0.1983
 1ZW  NAJ  N  NH1   0  -0.496   2.0860  -0.1276   0.7672
 1ZW  CAI  C  CH2   0  -0.330   1.4434  -0.1303  -0.5346
 1ZW  CAM  C  CR6   0   0.074  -0.0486  -0.0896  -0.3662
 1ZW  CAG  C  CR16  0  -0.272  -0.7133   1.1320  -0.2959
 1ZW  CAE  C  CR16  0  -0.223  -2.0808   1.1793  -0.0940
 1ZW  CAL  C  CR6   0  -0.004  -2.7951  -0.0119   0.0334
 1ZW  CAD  C  CSP   0   0.059  -4.2073   0.0306   0.2388
 1ZW  NAB  N  NS    0  -0.249  -5.3479   0.0672   0.3972
 1ZW  CAF  C  CR16  0  -0.224  -2.1424  -1.2414  -0.0379
 1ZW  CAH  C  CR16  0  -0.268  -0.7729  -1.2711  -0.2349
 1ZW  H1   H  H     0   0.295   3.6385   0.1012   2.0140
 1ZW  H3   H  HCH2  0   0.276   1.7985   0.7371  -1.0926
 1ZW  H4   H  HCH2  0   0.277   1.7480  -1.0177  -1.0953
 1ZW  H5   H  HCR6  0   0.275  -0.1569   2.0551  -0.3976
 1ZW  H6   H  HCR6  0   0.285  -2.5928   2.1265  -0.0090
 1ZW  H7   H  HCR6  0   0.285  -2.7013  -2.1617   0.0629
 1ZW  H8   H  HCR6  0   0.276  -0.2643  -2.2253  -0.2918
 1ZW  H2   H  HNH1  0   0.427   1.5304  -0.3827   1.5709

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
 1ZW  NAB  CAD  triple    1.152  0.020  1.152
 1ZW  CAD  CAL  single    1.428  0.020  1.428
 1ZW  CAF  CAL  aromatic  1.394  0.020  1.394
 1ZW  CAF  CAH  aromatic  1.384  0.020  1.384
 1ZW  CAL  CAE  aromatic  1.395  0.020  1.395
 1ZW  CAH  CAM  aromatic  1.392  0.020  1.392
 1ZW  CAE  CAG  aromatic  1.383  0.020  1.383
 1ZW  CAM  CAG  aromatic  1.392  0.020  1.392
 1ZW  CAM  CAI  single    1.502  0.020  1.502
 1ZW  CAI  NAJ  single    1.452  0.020  1.452
 1ZW  NAJ  CAK  single    1.317  0.020  1.317
 1ZW  SAC  CAK  double    1.653  0.020  1.653
 1ZW  CAK  H1   single    0.930  0.020  1.080
 1ZW  CAI  H3   single    0.970  0.020  1.090
 1ZW  CAI  H4   single    0.970  0.020  1.090
 1ZW  CAG  H5   single    0.930  0.020  1.080
 1ZW  CAE  H6   single    0.930  0.020  1.080
 1ZW  CAF  H7   single    0.930  0.020  1.080
 1ZW  CAH  H8   single    0.930  0.020  1.080
 1ZW  NAJ  H2   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
 1ZW  H1   CAK  NAJ  112.60  3.000
 1ZW  H1   CAK  SAC  121.08  3.000
 1ZW  NAJ  CAK  SAC  126.32  3.000
 1ZW  H2   NAJ  CAI  118.01  3.000
 1ZW  H2   NAJ  CAK  117.74  3.000
 1ZW  CAI  NAJ  CAK  124.22  3.000
 1ZW  H4   CAI  H3   107.01  3.000
 1ZW  H4   CAI  CAM  110.88  3.000
 1ZW  H3   CAI  CAM  111.05  3.000
 1ZW  H4   CAI  NAJ  109.76  3.000
 1ZW  H3   CAI  NAJ  108.24  3.000
 1ZW  CAM  CAI  NAJ  109.82  3.000
 1ZW  CAH  CAM  CAG  119.44  3.000
 1ZW  CAG  CAM  CAI  120.24  3.000
 1ZW  CAH  CAM  CAI  120.29  3.000
 1ZW  H5   CAG  CAE  119.51  3.000
 1ZW  H5   CAG  CAM  119.87  3.000
 1ZW  CAE  CAG  CAM  120.62  3.000
 1ZW  H6   CAE  CAL  119.94  3.000
 1ZW  H6   CAE  CAG  120.67  3.000
 1ZW  CAL  CAE  CAG  119.37  3.000
 1ZW  CAF  CAL  CAD  119.79  3.000
 1ZW  CAF  CAL  CAE  120.59  3.000
 1ZW  CAD  CAL  CAE  119.62  3.000
 1ZW  NAB  CAD  CAL  180.00  3.000
 1ZW  H7   CAF  CAH  120.43  3.000
 1ZW  H7   CAF  CAL  120.26  3.000
 1ZW  CAH  CAF  CAL  119.31  3.000
 1ZW  H8   CAH  CAF  119.42  3.000
 1ZW  H8   CAH  CAM  119.91  3.000
 1ZW  CAF  CAH  CAM  120.67  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
 1ZW  CONST_01  CAL  CAF  CAH  CAM     0.00   0.0  0
 1ZW  CONST_02  CAL  CAE  CAG  CAM     0.00   0.0  0
 1ZW  CONST_03  CAF  CAL  CAE  CAG     0.00   0.0  0
 1ZW  CONST_04  CAF  CAH  CAM  CAG     0.00   0.0  0
 1ZW  CONST_05  CAH  CAF  CAL  CAE     0.00   0.0  0
 1ZW  CONST_06  CAH  CAM  CAG  CAE     0.00   0.0  0
 1ZW  CONST_07  CAF  CAH  CAM  CAI   180.00   0.0  0
 1ZW  CONST_08  CAE  CAG  CAM  CAI   180.00   0.0  0
 1ZW  CONST_09  CAD  CAL  CAE  CAG   180.00   0.0  0
 1ZW  CONST_10  CAH  CAF  CAL  CAD   180.00   0.0  0
 1ZW  CONST_11  H7   CAF  CAH  CAM   180.00   0.0  0
 1ZW  CONST_12  H6   CAE  CAG  CAM   180.00   0.0  0
 1ZW  CONST_13  H8   CAH  CAM  CAG   180.00   0.0  0
 1ZW  CONST_14  H5   CAG  CAE  CAL   180.00   0.0  0
 1ZW  Var_01    CAH  CAM  CAI  NAJ   -88.33  30.0  3
 1ZW  Var_02    CAM  CAI  NAJ  CAK  -163.63  30.0  1
 1ZW  Var_03    CAI  NAJ  CAK  SAC    -0.26  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
 1ZW  plan-1  CAI  0.020
 1ZW  plan-1  CAM  0.020
 1ZW  plan-1  CAG  0.020
 1ZW  plan-1  CAE  0.020
 1ZW  plan-1  CAL  0.020
 1ZW  plan-1  CAD  0.020
 1ZW  plan-1  NAB  0.020
 1ZW  plan-1  CAF  0.020
 1ZW  plan-1  CAH  0.020
 1ZW  plan-1  H5   0.020
 1ZW  plan-1  H6   0.020
 1ZW  plan-1  H7   0.020
 1ZW  plan-1  H8   0.020
 1ZW  plan-2  CAK  0.020
 1ZW  plan-2  SAC  0.020
 1ZW  plan-2  NAJ  0.020
 1ZW  plan-2  H1   0.020

