# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:43:14 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: ethyl imidothiocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSC(N)=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
 ITU  ITU  'ethyl imidothiocarbamate '  ligand  14  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ITU
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
 ITU  C1    C  CH3   0  -0.669  -0.0229   0.0149   2.8766
 ITU  C2    C  CH2   0  -0.530   0.6275   0.0046   1.5033
 ITU  S     S  S2    0  -0.013  -0.6767   0.0871   0.2460
 ITU  C3    C  C     0   0.277   0.2574   0.0645  -1.2618
 ITU  N1    N  NH2   0  -0.806  -0.5534   0.1508  -2.3557
 ITU  N2    N  N     0  -0.645   1.5271   0.0293  -1.2300
 ITU  H11   H  HCH3  0   0.237  -0.6877  -0.8377   3.0150
 ITU  H12   H  HCH3  0   0.251   0.7491  -0.0375   3.6436
 ITU  H13   H  HCH3  0   0.237  -0.5977   0.9258   3.0440
 ITU  H21   H  HCH2  0   0.270   1.2925   0.8569   1.3754
 ITU  H22   H  HCH2  0   0.270   1.2092  -0.9027   1.3492
 ITU  HN11  H  HNH2  0   0.396  -0.1430  -0.0818  -3.2468
 ITU  HN12  H  HNH2  0   0.397  -1.5165  -0.1319  -2.2707
 ITU  HN2   H  H     0   0.330   1.9138   0.0173  -2.1702

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
 ITU  C1  C2    single  1.520  0.020  1.520
 ITU  C1  H11   single  0.970  0.020  1.090
 ITU  C1  H12   single  0.970  0.020  1.090
 ITU  C1  H13   single  0.970  0.020  1.090
 ITU  C2  S     single  1.813  0.020  1.813
 ITU  C2  H21   single  0.970  0.020  1.090
 ITU  C2  H22   single  0.970  0.020  1.090
 ITU  S   C3    single  1.774  0.020  1.774
 ITU  C3  N1    single  1.364  0.020  1.364
 ITU  C3  N2    double  1.271  0.020  1.271
 ITU  N1  HN11  single  0.890  0.020  1.040
 ITU  N1  HN12  single  0.890  0.020  1.040
 ITU  N2  HN2   single  0.890  0.020  1.040

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
 ITU  H13   C1  H12   107.80  3.000
 ITU  H13   C1  H11   108.22  3.000
 ITU  H12   C1  H11   107.76  3.000
 ITU  H13   C1  C2    111.73  3.000
 ITU  H12   C1  C2    109.43  3.000
 ITU  H11   C1  C2    111.75  3.000
 ITU  H22   C2  H21   108.02  3.000
 ITU  H22   C2  S     108.91  3.000
 ITU  H21   C2  S     108.81  3.000
 ITU  H22   C2  C1    111.24  3.000
 ITU  H21   C2  C1    111.24  3.000
 ITU  S     C2  C1    108.57  3.000
 ITU  C3    S   C2    102.12  3.000
 ITU  N2    C3  N1    128.00  3.000
 ITU  N2    C3  S     120.36  3.000
 ITU  N1    C3  S     111.58  3.000
 ITU  HN12  N1  HN11  113.51  3.000
 ITU  HN12  N1  C3    118.87  3.000
 ITU  HN11  N1  C3    116.88  3.000
 ITU  HN2   N2  C3    110.94  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
 ITU  CONST_01  HN11  N1  C3  S    180.00   0.0  0
 ITU  CONST_03  HN2   N2  C3  S    180.00   0.0  0
 ITU  Var_01    N1    C3  S   C2  -178.63  30.0  3
 ITU  Var_02    H11   C1  C2  S     60.55  30.0  3
 ITU  Var_03    H21   C2  S   C3    58.81  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
 ITU  plan-1  S     0.020
 ITU  plan-1  C3    0.020
 ITU  plan-1  N1    0.020
 ITU  plan-1  N2    0.020
 ITU  plan-1  HN11  0.020
 ITU  plan-1  HN12  0.020
 ITU  plan-1  HN2   0.020

