# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:10:28 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=C(NCCc1ccccc1)Nc2cccnc2
#
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
 EHY  EHY  N-(2-phenylethyl)-N'-pyridin-3-ylthiourea  ligand  33  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EHY
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
 EHY  CAB  C  CR16  0  -0.271   6.4062  -0.5795  -0.3179
 EHY  CAC  C  CR16  0  -0.240   5.7611   0.1783  -1.2868
 EHY  CAD  C  CR16  0  -0.240   5.7953  -0.7827   0.9127
 EHY  CAE  C  CR16  0  -0.331  -5.2717  -1.1678   0.5511
 EHY  CAF  C  CR16  0  -0.074  -6.0969  -0.2765  -0.1196
 EHY  CAG  C  CR16  0  -0.304   4.5131   0.7272  -1.0246
 EHY  CAH  C  CR16  0  -0.305   4.5470  -0.2318   1.1705
 EHY  CAI  C  CR16  0  -0.154  -3.9295  -0.8633   0.6980
 EHY  CAJ  C  CR16  0  -0.116  -4.3678   1.1491  -0.5064
 EHY  CAK  C  CH2   0  -0.217   1.4466   0.1092  -0.0048
 EHY  CAP  C  C     0   0.403  -1.0114   0.0157   0.0164
 EHY  CAQ  C  CR6   0   0.122   3.8909   0.5295   0.2063
 EHY  CAR  C  CR6   0   0.259  -3.4564   0.3212   0.1431
 EHY  NAM  N  N     0  -0.397  -5.6565   0.8662  -0.6301
 EHY  NAN  N  NH1   0  -0.622   0.1322   0.6624   0.2438
 EHY  NAO  N  NH1   0  -0.734  -2.1289   0.7477   0.2667
 EHY  SAA  S  S1    0  -0.406  -1.0434  -1.5618  -0.5522
 EHY  H1   H  HCR6  0   0.255   7.3801  -1.0063  -0.5197
 EHY  H2   H  HCR6  0   0.255   6.2303   0.3445  -2.2482
 EHY  H3   H  HCR6  0   0.255   6.2918  -1.3700   1.6744
 EHY  H5   H  HCR6  0   0.265  -7.1519  -0.4924  -0.2435
 EHY  H6   H  HCR6  0   0.249   4.0165   1.3197  -1.7846
 EHY  H7   H  HCR6  0   0.249   4.0793  -0.3921   2.1353
 EHY  H8   H  HCR6  0   0.282  -3.2690  -1.5255   1.2381
 EHY  H9   H  HCR6  0   0.274  -4.0280   2.0864  -0.9368
 EHY  H10  H  HCH2  0   0.244   1.5721  -0.0986  -1.0709
 EHY  H11  H  HCH2  0   0.247   1.5476  -0.8435   0.5192
 EHY  H14  H  HNH1  0   0.408   0.0931   1.6141   0.5792
 EHY  H15  H  HNH1  0   0.413  -2.0058   1.7433   0.3935
 EHY  CAL  C  CH2   0  -0.565   2.5194   1.0846   0.4690
 EHY  H4   H  HCR6  0   0.274  -5.6779  -2.0792   0.9674
 EHY  H12  H  HCH2  0   0.260   2.3968   2.0411  -0.0460
 EHY  H13  H  HCH2  0   0.261   2.3900   1.2750   1.5373

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
 EHY  SAA  CAP  double    1.677  0.020  1.677
 EHY  NAN  CAP  single    1.333  0.020  1.333
 EHY  NAN  CAK  single    1.448  0.020  1.448
 EHY  CAP  NAO  single    1.359  0.020  1.359
 EHY  CAL  CAQ  single    1.503  0.020  1.503
 EHY  CAL  CAK  single    1.525  0.020  1.525
 EHY  CAG  CAQ  aromatic  1.393  0.020  1.393
 EHY  CAG  CAC  aromatic  1.388  0.020  1.388
 EHY  CAQ  CAH  aromatic  1.393  0.020  1.393
 EHY  NAO  CAR  single    1.400  0.020  1.400
 EHY  CAC  CAB  aromatic  1.389  0.020  1.389
 EHY  CAH  CAD  aromatic  1.389  0.020  1.389
 EHY  CAI  CAR  aromatic  1.391  0.020  1.391
 EHY  CAI  CAE  aromatic  1.384  0.020  1.384
 EHY  CAR  CAJ  aromatic  1.392  0.020  1.392
 EHY  CAB  CAD  aromatic  1.389  0.020  1.389
 EHY  CAE  CAF  aromatic  1.388  0.020  1.388
 EHY  CAJ  NAM  aromatic  1.325  0.020  1.325
 EHY  CAF  NAM  aromatic  1.327  0.020  1.327
 EHY  CAB  H1   single    0.930  0.020  1.080
 EHY  CAC  H2   single    0.930  0.020  1.080
 EHY  CAD  H3   single    0.930  0.020  1.080
 EHY  CAE  H4   single    0.930  0.020  1.080
 EHY  CAF  H5   single    0.930  0.020  1.080
 EHY  CAG  H6   single    0.930  0.020  1.080
 EHY  CAH  H7   single    0.930  0.020  1.080
 EHY  CAI  H8   single    0.930  0.020  1.080
 EHY  CAJ  H9   single    0.930  0.020  1.080
 EHY  CAK  H10  single    0.970  0.020  1.090
 EHY  CAK  H11  single    0.970  0.020  1.090
 EHY  CAL  H12  single    0.970  0.020  1.090
 EHY  CAL  H13  single    0.970  0.020  1.090
 EHY  NAN  H14  single    0.860  0.020  1.020
 EHY  NAO  H15  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
 EHY  H1   CAB  CAD  120.22  3.000
 EHY  H1   CAB  CAC  120.20  3.000
 EHY  CAD  CAB  CAC  119.58  3.000
 EHY  H2   CAC  CAG  119.78  3.000
 EHY  H2   CAC  CAB  120.12  3.000
 EHY  CAG  CAC  CAB  120.10  3.000
 EHY  H3   CAD  CAH  119.80  3.000
 EHY  H3   CAD  CAB  120.08  3.000
 EHY  CAH  CAD  CAB  120.12  3.000
 EHY  H4   CAE  CAI  120.59  3.000
 EHY  H4   CAE  CAF  120.28  3.000
 EHY  CAI  CAE  CAF  119.13  3.000
 EHY  H5   CAF  NAM  116.78  3.000
 EHY  H5   CAF  CAE  120.41  3.000
 EHY  NAM  CAF  CAE  122.81  3.000
 EHY  H6   CAG  CAQ  119.50  3.000
 EHY  H6   CAG  CAC  119.70  3.000
 EHY  CAQ  CAG  CAC  120.81  3.000
 EHY  H7   CAH  CAQ  119.59  3.000
 EHY  H7   CAH  CAD  119.62  3.000
 EHY  CAQ  CAH  CAD  120.79  3.000
 EHY  H8   CAI  CAR  120.90  3.000
 EHY  H8   CAI  CAE  120.75  3.000
 EHY  CAR  CAI  CAE  118.35  3.000
 EHY  H9   CAJ  NAM  116.85  3.000
 EHY  H9   CAJ  CAR  119.56  3.000
 EHY  NAM  CAJ  CAR  123.59  3.000
 EHY  H11  CAK  H10  106.95  3.000
 EHY  H11  CAK  NAN  109.57  3.000
 EHY  H10  CAK  NAN  110.14  3.000
 EHY  H11  CAK  CAL  110.11  3.000
 EHY  H10  CAK  CAL  110.10  3.000
 EHY  NAN  CAK  CAL  109.93  3.000
 EHY  SAA  CAP  NAO  123.60  3.000
 EHY  NAO  CAP  NAN  114.37  3.000
 EHY  SAA  CAP  NAN  122.03  3.000
 EHY  CAL  CAQ  CAH  120.72  3.000
 EHY  CAH  CAQ  CAG  118.61  3.000
 EHY  CAL  CAQ  CAG  120.64  3.000
 EHY  NAO  CAR  CAJ  118.74  3.000
 EHY  CAJ  CAR  CAI  118.03  3.000
 EHY  NAO  CAR  CAI  123.15  3.000
 EHY  CAJ  NAM  CAF  118.08  3.000
 EHY  H14  NAN  CAP  118.72  3.000
 EHY  H14  NAN  CAK  116.90  3.000
 EHY  CAP  NAN  CAK  124.34  3.000
 EHY  H15  NAO  CAR  115.25  3.000
 EHY  H15  NAO  CAP  116.95  3.000
 EHY  CAR  NAO  CAP  126.83  3.000
 EHY  H13  CAL  H12  107.14  3.000
 EHY  H13  CAL  CAQ  110.08  3.000
 EHY  H12  CAL  CAQ  110.07  3.000
 EHY  H13  CAL  CAK  109.38  3.000
 EHY  H12  CAL  CAK  109.52  3.000
 EHY  CAQ  CAL  CAK  110.57  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
 EHY  CONST_01  CAQ  CAG  CAC  CAB     0.00   0.0  0
 EHY  CONST_02  CAQ  CAH  CAD  CAB     0.00   0.0  0
 EHY  CONST_03  CAH  CAQ  CAG  CAC     0.00   0.0  0
 EHY  CONST_04  CAH  CAD  CAB  CAC     0.00   0.0  0
 EHY  CONST_05  CAG  CAQ  CAH  CAD     0.00   0.0  0
 EHY  CONST_06  CAG  CAC  CAB  CAD     0.00   0.0  0
 EHY  CONST_07  CAJ  CAR  CAI  CAE     0.00   0.0  0
 EHY  CONST_08  CAJ  NAM  CAF  CAE     0.00   0.0  0
 EHY  CONST_09  CAR  CAI  CAE  CAF     0.00   0.0  0
 EHY  CONST_10  CAR  CAJ  NAM  CAF     0.00   0.0  0
 EHY  CONST_11  NAM  CAJ  CAR  CAI     0.00   0.0  0
 EHY  CONST_12  NAM  CAF  CAE  CAI     0.00   0.0  0
 EHY  CONST_13  CAL  CAQ  CAG  CAC   180.00   0.0  0
 EHY  CONST_14  CAL  CAQ  CAH  CAD   180.00   0.0  0
 EHY  CONST_15  NAO  CAR  CAI  CAE   180.00   0.0  0
 EHY  CONST_16  NAO  CAR  CAJ  NAM   180.00   0.0  0
 EHY  CONST_17  H6   CAG  CAC  CAB   180.00   0.0  0
 EHY  CONST_18  H7   CAH  CAD  CAB   180.00   0.0  0
 EHY  CONST_19  H3   CAD  CAB  CAC   180.00   0.0  0
 EHY  CONST_20  H2   CAC  CAB  CAD   180.00   0.0  0
 EHY  CONST_21  H8   CAI  CAE  CAF   180.00   0.0  0
 EHY  CONST_22  H9   CAJ  NAM  CAF   180.00   0.0  0
 EHY  CONST_23  H1   CAB  CAC  CAG   180.00   0.0  0
 EHY  CONST_24  H5   CAF  CAE  CAI   180.00   0.0  0
 EHY  CONST_25  H4   CAE  CAI  CAR   180.00   0.0  0
 EHY  CONST_29  SAA  CAP  NAO  CAR     0.00   0.0  0
 EHY  CONST_30  NAN  CAP  NAO  CAR   180.00   0.0  0
 EHY  CONST_31  SAA  CAP  NAN  CAK     0.00   0.0  0
 EHY  CONST_32  NAO  CAP  NAN  CAK   180.00   0.0  0
 EHY  CONST_33  H14  NAN  CAP  NAO     0.00   0.0  0
 EHY  Var_01    CAK  CAL  CAQ  CAG    86.53  30.0  2
 EHY  Var_02    NAN  CAK  CAL  CAQ  -179.49  30.0  3
 EHY  Var_03    CAP  NAN  CAK  CAL  -175.70  30.0  1

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
 EHY  plan-1  CAB  0.020
 EHY  plan-1  CAC  0.020
 EHY  plan-1  CAD  0.020
 EHY  plan-1  CAG  0.020
 EHY  plan-1  CAH  0.020
 EHY  plan-1  CAQ  0.020
 EHY  plan-1  H1   0.020
 EHY  plan-1  H2   0.020
 EHY  plan-1  H3   0.020
 EHY  plan-1  H6   0.020
 EHY  plan-1  H7   0.020
 EHY  plan-1  CAL  0.020
 EHY  plan-2  CAE  0.020
 EHY  plan-2  CAF  0.020
 EHY  plan-2  CAI  0.020
 EHY  plan-2  CAJ  0.020
 EHY  plan-2  CAR  0.020
 EHY  plan-2  NAM  0.020
 EHY  plan-2  NAO  0.020
 EHY  plan-2  H5   0.020
 EHY  plan-2  H8   0.020
 EHY  plan-2  H9   0.020
 EHY  plan-2  H4   0.020
 EHY  plan-3  CAK  0.020
 EHY  plan-3  CAP  0.020
 EHY  plan-3  CAR  0.020
 EHY  plan-3  NAN  0.020
 EHY  plan-3  NAO  0.020
 EHY  plan-3  SAA  0.020
 EHY  plan-3  H14  0.020
 EHY  plan-3  H15  0.020

