# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:34:04 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: ethyl N'-phenylimidothiocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSC(N)=Nc1ccccc1
#
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
 PTU  PTU  'ethyl N'-phenylimidothiocarbamate'  ligand  24  12  .  2021-08-20  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PTU
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
 PTU  N1    N  NH2   0  -0.810  -1.8802   0.7635   0.3577
 PTU  C     C  C     0   0.301  -0.7087   0.2825   0.8203
 PTU  S     S  S2    0   0.007  -0.6456   0.2399   2.5874
 PTU  N2    N  N     0  -0.484   0.3069  -0.0861   0.1405
 PTU  C1    C  CR6   0   0.217   0.2606  -0.1020  -1.2541
 PTU  C2    C  CR16  0  -0.301   1.1157   0.7327  -1.9792
 PTU  C3    C  CR16  0  -0.251   1.1323   0.6959  -3.3656
 PTU  C4    C  CR16  0  -0.276   0.3009  -0.1753  -4.0592
 PTU  C5    C  CR16  0  -0.249  -0.5457  -1.0146  -3.3469
 PTU  C6    C  CR16  0  -0.316  -0.5690  -0.9809  -1.9593
 PTU  C1'   C  CH2   0  -0.533   1.0626  -0.2869   2.8975
 PTU  C2'   C  CH3   0  -0.671   1.2564  -0.4336   4.3972
 PTU  HN11  H  HNH2  0   0.410  -2.6498   0.9588   0.9740
 PTU  HN12  H  HNH2  0   0.413  -2.0900   0.7365  -0.6263
 PTU  H21   H  HCR6  0   0.247   1.7715   1.4076  -1.4429
 PTU  H31   H  HCR6  0   0.253   1.8011   1.3520  -3.9085
 PTU  H41   H  HCR6  0   0.251   0.3183  -0.2048  -5.1408
 PTU  H51   H  HCR6  0   0.254  -1.1930  -1.7046  -3.8735
 PTU  H61   H  HCR6  0   0.261  -1.2214  -1.6547  -1.4160
 PTU  H1'1  H  HCH2  0   0.273   1.7396   0.4581   2.4827
 PTU  H1'2  H  HCH2  0   0.274   1.2397  -1.2299   2.3841
 PTU  H2'1  H  HCH3  0   0.253   2.2849  -0.7312   4.5992
 PTU  H2'2  H  HCH3  0   0.238   1.0706   0.5015   4.9251
 PTU  H2'3  H  HCH3  0   0.239   0.6008  -1.1977   4.8145

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
 PTU  N1   C     single    1.348  0.020  1.348
 PTU  N1   HN11  single    0.860  0.020  1.020
 PTU  N1   HN12  single    0.860  0.020  1.020
 PTU  C    S     single    1.769  0.020  1.769
 PTU  C    N2    double    1.276  0.020  1.276
 PTU  S    C1'   single    1.814  0.020  1.814
 PTU  N2   C1    single    1.395  0.020  1.395
 PTU  C1   C2    aromatic  1.398  0.020  1.398
 PTU  C1   C6    aromatic  1.399  0.020  1.399
 PTU  C2   C3    aromatic  1.387  0.020  1.387
 PTU  C2   H21   single    0.930  0.020  1.080
 PTU  C3   C4    aromatic  1.390  0.020  1.390
 PTU  C3   H31   single    0.930  0.020  1.080
 PTU  C4   C5    aromatic  1.389  0.020  1.389
 PTU  C4   H41   single    0.930  0.020  1.080
 PTU  C5   C6    aromatic  1.388  0.020  1.388
 PTU  C5   H51   single    0.930  0.020  1.080
 PTU  C6   H61   single    0.930  0.020  1.080
 PTU  C1'  C2'   single    1.519  0.020  1.519
 PTU  C1'  H1'1  single    0.970  0.020  1.090
 PTU  C1'  H1'2  single    0.970  0.020  1.090
 PTU  C2'  H2'1  single    0.970  0.020  1.090
 PTU  C2'  H2'2  single    0.970  0.020  1.090
 PTU  C2'  H2'3  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
 PTU  HN12  N1   HN11  116.43  3.000
 PTU  HN12  N1   C     120.47  3.000
 PTU  HN11  N1   C     121.62  3.000
 PTU  N2    C    S     119.78  3.000
 PTU  N2    C    N1    127.71  3.000
 PTU  S     C    N1    112.48  3.000
 PTU  C1'   S    C     102.20  3.000
 PTU  C1    N2   C     120.61  3.000
 PTU  C6    C1   C2    118.45  3.000
 PTU  C6    C1   N2    122.04  3.000
 PTU  C2    C1   N2    119.43  3.000
 PTU  H21   C2   C3    120.28  3.000
 PTU  H21   C2   C1    119.06  3.000
 PTU  C3    C2   C1    120.67  3.000
 PTU  H31   C3   C4    119.94  3.000
 PTU  H31   C3   C2    119.50  3.000
 PTU  C4    C3   C2    120.55  3.000
 PTU  H41   C4   C5    120.40  3.000
 PTU  H41   C4   C3    120.42  3.000
 PTU  C5    C4   C3    119.18  3.000
 PTU  H51   C5   C6    119.44  3.000
 PTU  H51   C5   C4    120.01  3.000
 PTU  C6    C5   C4    120.55  3.000
 PTU  H61   C6   C5    119.74  3.000
 PTU  H61   C6   C1    119.65  3.000
 PTU  C5    C6   C1    120.60  3.000
 PTU  H1'2  C1'  H1'1  108.18  3.000
 PTU  H1'2  C1'  C2'   111.17  3.000
 PTU  H1'1  C1'  C2'   111.28  3.000
 PTU  H1'2  C1'  S     108.92  3.000
 PTU  H1'1  C1'  S     108.77  3.000
 PTU  C2'   C1'  S     108.47  3.000
 PTU  H2'3  C2'  H2'2  108.28  3.000
 PTU  H2'3  C2'  H2'1  107.78  3.000
 PTU  H2'2  C2'  H2'1  107.79  3.000
 PTU  H2'3  C2'  C1'   111.65  3.000
 PTU  H2'2  C2'  C1'   111.93  3.000
 PTU  H2'1  C2'  C1'   109.25  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
 PTU  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 PTU  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 PTU  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 PTU  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 PTU  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 PTU  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 PTU  CONST_07  C3    C2   C1   N2   180.00   0.0  0
 PTU  CONST_08  C5    C6   C1   N2   180.00   0.0  0
 PTU  CONST_09  H31   C3   C2   C1   180.00   0.0  0
 PTU  CONST_10  H51   C5   C6   C1   180.00   0.0  0
 PTU  CONST_11  H61   C6   C1   C2   180.00   0.0  0
 PTU  CONST_12  H41   C4   C3   C2   180.00   0.0  0
 PTU  CONST_13  H21   C2   C3   C4   180.00   0.0  0
 PTU  CONST_14  C1    N2   C    N1     0.00   0.0  0
 PTU  CONST_15  C1    N2   C    S    180.00   0.0  0
 PTU  CONST_16  HN11  N1   C    S      0.00   0.0  0
 PTU  CONST_17  HN12  N1   C    S    180.00   0.0  0
 PTU  Var_01    C2    C1   N2   C    117.01  30.0  2
 PTU  Var_02    C2'   C1'  S    C   -177.42  30.0  3
 PTU  Var_03    H2'1  C2'  C1'  S   -178.90  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
 PTU  plan-1  N2    0.020
 PTU  plan-1  C1    0.020
 PTU  plan-1  C2    0.020
 PTU  plan-1  C3    0.020
 PTU  plan-1  C4    0.020
 PTU  plan-1  C5    0.020
 PTU  plan-1  C6    0.020
 PTU  plan-1  H21   0.020
 PTU  plan-1  H31   0.020
 PTU  plan-1  H41   0.020
 PTU  plan-1  H51   0.020
 PTU  plan-1  H61   0.020
 PTU  plan-2  N1    0.020
 PTU  plan-2  C     0.020
 PTU  plan-2  S     0.020
 PTU  plan-2  N2    0.020
 PTU  plan-2  C1    0.020
 PTU  plan-2  HN11  0.020
 PTU  plan-2  HN12  0.020

