# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 07:02:34 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N-(2-phenylethyl)thioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=CNCCc1ccccc1
#
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
 LE2  LE2  N-(2-phenylethyl)thioformamide  ligand  22  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LE2
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
 LE2  C    C  C1    0  -0.104   3.4828  -0.4376  -0.0309
 LE2  N    N  NH1   0  -0.505   2.3086  -1.0288  -0.0292
 LE2  S    S  S1    0  -0.374   3.7521   1.1952  -0.0271
 LE2  C1   C  CH2   0  -0.230   1.0385  -0.3326  -0.0193
 LE2  C2   C  CH2   0  -0.565  -0.1173  -1.3270  -0.0164
 LE2  C3   C  CR6   0   0.122  -1.4356  -0.6043  -0.0062
 LE2  C4   C  CR16  0  -0.303  -2.0533  -0.2354  -1.1991
 LE2  C5   C  CR16  0  -0.240  -3.2512   0.4665  -1.1920
 LE2  C6   C  CR16  0  -0.270  -3.8493   0.8130   0.0127
 LE2  C7   C  CR16  0  -0.240  -3.2416   0.4509   1.2081
 LE2  C8   C  CR16  0  -0.304  -2.0440  -0.2514   1.1960
 LE2  H1   H  HCH2  0   0.254   0.9892   0.3145   0.8603
 LE2  H1A  H  HCH2  0   0.254   0.9789   0.3202  -0.8942
 LE2  H2   H  HCH2  0   0.264  -0.0488  -1.9683  -0.8989
 LE2  H2A  H  HCH2  0   0.264  -0.0387  -1.9755   0.8598
 LE2  H4   H  HCR6  0   0.249  -1.5948  -0.5021  -2.1442
 LE2  H5   H  HCR6  0   0.255  -3.7194   0.7391  -2.1293
 LE2  H6   H  HCR6  0   0.255  -4.7843   1.3584   0.0201
 LE2  H7   H  HCR6  0   0.255  -3.7019   0.7117   2.1525
 LE2  H8   H  HCR6  0   0.249  -1.5788  -0.5322   2.1338
 LE2  H10  H  H     0   0.291   4.3107  -1.1430  -0.0353
 LE2  H11  H  HNH1  0   0.423   2.2945  -2.0382  -0.0308

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
 LE2  C   N    single    1.315  0.020  1.315
 LE2  C   S    double    1.655  0.020  1.655
 LE2  N   C1   single    1.448  0.020  1.448
 LE2  C1  H1   single    0.970  0.020  1.090
 LE2  C1  H1A  single    0.970  0.020  1.090
 LE2  C2  C1   single    1.525  0.020  1.525
 LE2  C2  H2   single    0.970  0.020  1.090
 LE2  C2  H2A  single    0.970  0.020  1.090
 LE2  C3  C2   single    1.503  0.020  1.503
 LE2  C3  C4   aromatic  1.393  0.020  1.393
 LE2  C4  H4   single    0.930  0.020  1.080
 LE2  C5  C4   aromatic  1.388  0.020  1.388
 LE2  C5  H5   single    0.930  0.020  1.080
 LE2  C6  C5   aromatic  1.389  0.020  1.389
 LE2  C6  H6   single    0.930  0.020  1.080
 LE2  C7  C6   aromatic  1.389  0.020  1.389
 LE2  C7  C8   aromatic  1.388  0.020  1.388
 LE2  C7  H7   single    0.930  0.020  1.080
 LE2  C8  C3   aromatic  1.393  0.020  1.393
 LE2  C8  H8   single    0.930  0.020  1.080
 LE2  C   H10  single    0.930  0.020  1.080
 LE2  N   H11  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
 LE2  H10  C   S   121.07  3.000
 LE2  H10  C   N   112.85  3.000
 LE2  S    C   N   126.09  3.000
 LE2  H11  N   C1  117.93  3.000
 LE2  H11  N   C   117.52  3.000
 LE2  C1   N   C   124.55  3.000
 LE2  H1A  C1  H1  106.74  3.000
 LE2  H1A  C1  C2  110.47  3.000
 LE2  H1   C1  C2  110.51  3.000
 LE2  C2   C1  N   110.56  3.000
 LE2  H1A  C1  N   109.23  3.000
 LE2  H1   C1  N   109.24  3.000
 LE2  H2A  C2  H2  107.14  3.000
 LE2  H2A  C2  C3  110.05  3.000
 LE2  H2   C2  C3  110.02  3.000
 LE2  C3   C2  C1  110.56  3.000
 LE2  H2A  C2  C1  109.51  3.000
 LE2  H2   C2  C1  109.48  3.000
 LE2  C8   C3  C4  118.58  3.000
 LE2  C8   C3  C2  120.70  3.000
 LE2  C4   C3  C2  120.69  3.000
 LE2  H4   C4  C5  119.59  3.000
 LE2  C5   C4  C3  120.80  3.000
 LE2  H4   C4  C3  119.60  3.000
 LE2  H5   C5  C6  120.13  3.000
 LE2  C6   C5  C4  120.14  3.000
 LE2  H5   C5  C4  119.73  3.000
 LE2  H6   C6  C7  120.22  3.000
 LE2  C7   C6  C5  119.54  3.000
 LE2  H6   C6  C5  120.24  3.000
 LE2  H7   C7  C8  119.75  3.000
 LE2  H7   C7  C6  120.14  3.000
 LE2  C8   C7  C6  120.12  3.000
 LE2  H8   C8  C7  119.59  3.000
 LE2  H8   C8  C3  119.59  3.000
 LE2  C7   C8  C3  120.82  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
 LE2  CONST_01  C6  C5  C4  C3     0.00   0.0  0
 LE2  CONST_02  C6  C7  C8  C3     0.00   0.0  0
 LE2  CONST_03  C7  C8  C3  C4     0.00   0.0  0
 LE2  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 LE2  CONST_05  C8  C3  C4  C5     0.00   0.0  0
 LE2  CONST_06  C8  C7  C6  C5     0.00   0.0  0
 LE2  CONST_07  C5  C4  C3  C2   180.00   0.0  0
 LE2  CONST_08  C7  C8  C3  C2   180.00   0.0  0
 LE2  CONST_09  H5  C5  C4  C3   180.00   0.0  0
 LE2  CONST_10  H7  C7  C8  C3   180.00   0.0  0
 LE2  CONST_11  H8  C8  C3  C4   180.00   0.0  0
 LE2  CONST_12  H6  C6  C5  C4   180.00   0.0  0
 LE2  CONST_13  H4  C4  C5  C6   180.00   0.0  0
 LE2  Var_01    C4  C3  C2  C1    88.76  30.0  2
 LE2  Var_02    C3  C2  C1  N   -180.00  30.0  1
 LE2  Var_03    C2  C1  N   C   -179.85  30.0  3
 LE2  Var_04    C1  N   C   S     -0.20  30.0  2

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
 LE2  plan-1  C2   0.020
 LE2  plan-1  C3   0.020
 LE2  plan-1  C4   0.020
 LE2  plan-1  C5   0.020
 LE2  plan-1  C6   0.020
 LE2  plan-1  C7   0.020
 LE2  plan-1  C8   0.020
 LE2  plan-1  H4   0.020
 LE2  plan-1  H5   0.020
 LE2  plan-1  H6   0.020
 LE2  plan-1  H7   0.020
 LE2  plan-1  H8   0.020
 LE2  plan-2  C    0.020
 LE2  plan-2  N    0.020
 LE2  plan-2  S    0.020
 LE2  plan-2  H10  0.020

