# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:27:42 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: diethylcarbamodithioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(S)=S
#
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
 DCD  DCD  'diethylcarbamodithioic acid'  ligand  19  8  .  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_DCD
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
 DCD  C5    C  CH3   0  -0.651  -1.1287  -0.7619   2.4904
 DCD  C3    C  CH2   0  -0.320  -1.0686   0.4063   1.5227
 DCD  N1    N  NT    0  -0.335  -0.6467  -0.0011   0.1808
 DCD  C1    C  C     0   0.026   0.6375  -0.0250  -0.1370
 DCD  S2    S  S1    0  -0.345   1.8991   0.2966   0.9136
 DCD  S1    S  S2    0  -0.095   1.2012  -0.4292  -1.7529
 DCD  C2    C  CH2   0  -0.369  -1.7357  -0.3593  -0.7261
 DCD  C4    C  CH3   0  -0.644  -2.2304   0.8250  -1.5398
 DCD  H5C1  H  HCH3  0   0.241  -1.4788  -0.4146   3.4622
 DCD  H5C2  H  HCH3  0   0.231  -1.8167  -1.5346   2.1457
 DCD  H5C3  H  HCH3  0   0.235  -0.1446  -1.2086   2.6228
 DCD  H3C1  H  HCH2  0   0.263  -2.0512   0.8678   1.4197
 DCD  H3C2  H  HCH2  0   0.263  -0.3881   1.1735   1.8858
 DCD  HS    H  HSH1  0   0.235   0.0729  -0.4944  -2.4732
 DCD  H2C1  H  HCH2  0   0.264  -1.4292  -1.1879  -1.3635
 DCD  H2C2  H  HCH2  0   0.284  -2.5455  -0.7506  -0.1114
 DCD  H4C1  H  HCH3  0   0.248  -3.0559   0.5131  -2.1786
 DCD  H4C2  H  HCH3  0   0.241  -2.5933   1.6224  -0.8907
 DCD  H4C3  H  HCH3  0   0.229  -1.4488   1.2385  -2.1770

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
 DCD  C5  C3    single  1.518  0.020  1.518
 DCD  C5  H5C1  single  0.970  0.020  1.090
 DCD  C5  H5C2  single  0.970  0.020  1.090
 DCD  C5  H5C3  single  0.970  0.020  1.090
 DCD  C3  N1    single  1.464  0.020  1.464
 DCD  C3  H3C1  single  0.970  0.020  1.090
 DCD  C3  H3C2  single  0.970  0.020  1.090
 DCD  N1  C1    single  1.323  0.020  1.323
 DCD  N1  C2    single  1.462  0.020  1.462
 DCD  C1  S2    double  1.673  0.020  1.673
 DCD  C1  S1    single  1.759  0.020  1.759
 DCD  S1  HS    single  1.200  0.020  1.300
 DCD  C2  C4    single  1.520  0.020  1.520
 DCD  C2  H2C1  single  0.970  0.020  1.090
 DCD  C2  H2C2  single  0.970  0.020  1.090
 DCD  C4  H4C1  single  0.970  0.020  1.090
 DCD  C4  H4C2  single  0.970  0.020  1.090
 DCD  C4  H4C3  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
 DCD  H5C3  C5  H5C2  108.54  3.000
 DCD  H5C3  C5  H5C1  108.22  3.000
 DCD  H5C2  C5  H5C1  107.76  3.000
 DCD  H5C3  C5  C3    110.95  3.000
 DCD  H5C2  C5  C3    111.64  3.000
 DCD  H5C1  C5  C3    109.63  3.000
 DCD  H3C2  C3  H3C1  107.27  3.000
 DCD  H3C2  C3  N1    108.77  3.000
 DCD  H3C1  C3  N1    106.90  3.000
 DCD  H3C2  C3  C5    110.77  3.000
 DCD  H3C1  C3  C5    110.50  3.000
 DCD  N1    C3  C5    112.42  3.000
 DCD  C2    N1  C1    124.72  3.000
 DCD  C2    N1  C3    114.97  3.000
 DCD  C1    N1  C3    120.31  3.000
 DCD  S1    C1  S2    112.30  3.000
 DCD  S1    C1  N1    122.41  3.000
 DCD  S2    C1  N1    125.28  3.000
 DCD  HS    S1  C1    103.60  3.000
 DCD  H2C2  C2  H2C1  105.43  3.000
 DCD  H2C2  C2  C4    109.88  3.000
 DCD  H2C1  C2  C4    111.78  3.000
 DCD  H2C2  C2  N1    106.96  3.000
 DCD  H2C1  C2  N1    109.86  3.000
 DCD  C4    C2  N1    112.57  3.000
 DCD  H4C3  C4  H4C2  108.01  3.000
 DCD  H4C3  C4  H4C1  108.01  3.000
 DCD  H4C2  C4  H4C1  107.84  3.000
 DCD  H4C3  C4  C2    112.04  3.000
 DCD  H4C2  C4  C2    111.07  3.000
 DCD  H4C1  C4  C2    109.72  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
 DCD  Var_01  C1    N1  C3  C5   -88.93  30.0  3
 DCD  Var_02  S2    C1  N1  C3     3.79  30.0  2
 DCD  Var_03  C4    C2  N1  C3    91.23  30.0  3
 DCD  Var_04  H5C1  C5  C3  N1  -178.09  30.0  3
 DCD  Var_05  H4C1  C4  C2  N1  -178.54  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
 DCD  plan-1  N1  0.020
 DCD  plan-1  C1  0.020
 DCD  plan-1  S2  0.020
 DCD  plan-1  S1  0.020

