# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:47:55 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[SH](C)CCC(O)=O
#
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
 DQY  DQY  '3-(dimethyl-lambda~4~-sulfanyl)propanoic 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 PERFECT
;

data_comp_DQY
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
 DQY  S     S  SH1    0   0.194  -1.8392   0.2279   0.4770
 DQY  C1    C  C      0   0.449   2.4349  -0.1776   0.0579
 DQY  O1    O  O      0  -0.597   2.5777  -1.4055  -0.1017
 DQY  C2    C  CH2    0  -0.541   1.0056   0.3572   0.2912
 DQY  O2    O  OC    -1  -0.752   3.3486   0.6748   0.0763
 DQY  C3    C  CH2    0  -0.584  -0.1262  -0.5364  -0.1673
 DQY  CM1   C  CH3    0  -0.736  -1.8488   1.4679  -0.8424
 DQY  CM2   C  CH3    0  -0.732  -2.7445  -1.2722   0.0216
 DQY  H2    H  HCH2   0   0.271   0.9014   0.5380   1.3702
 DQY  H2A   H  HCH2   0   0.182   0.9378   1.3498  -0.1642
 DQY  H3    H  HCH2   0   0.244  -0.0338  -1.5184   0.3011
 DQY  H3A   H  HCH2   0   0.209  -0.1233  -0.6883  -1.2512
 DQY  HM1   H  HCH3   0   0.271  -0.8395   1.6829  -1.1831
 DQY  HM1A  H  HCH3   0   0.277  -2.4338   1.0820  -1.6755
 DQY  HM1B  H  HCH3   0   0.287  -2.3348   2.3574  -0.4482
 DQY  HM2   H  HCH3   0   0.269  -2.0879  -2.1377   0.0603
 DQY  HM2A  H  HCH3   0   0.256  -3.5766  -1.3703   0.7151
 DQY  HM2B  H  HCH3   0   0.259  -3.1337  -1.1599  -0.9889
 DQY  HS    H  HSH1   0  -0.225  -3.3164   0.8136   0.7840

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
 DQY  CM1  S     single  1.811  0.020  1.811
 DQY  CM2  S     single  1.810  0.020  1.810
 DQY  S    C3    single  1.983  0.020  1.983
 DQY  C2   C1    single  1.544  0.020  1.544
 DQY  C1   O1    deloc   1.246  0.020  1.246
 DQY  C1   O2    deloc   1.250  0.020  1.250
 DQY  C3   C2    single  1.513  0.020  1.513
 DQY  C2   H2    single  0.970  0.020  1.090
 DQY  C2   H2A   single  0.970  0.020  1.090
 DQY  C3   H3    single  0.970  0.020  1.090
 DQY  C3   H3A   single  0.970  0.020  1.090
 DQY  CM1  HM1   single  0.970  0.020  1.090
 DQY  CM1  HM1A  single  0.970  0.020  1.090
 DQY  CM1  HM1B  single  0.970  0.020  1.090
 DQY  CM2  HM2   single  0.970  0.020  1.090
 DQY  CM2  HM2A  single  0.970  0.020  1.090
 DQY  CM2  HM2B  single  0.970  0.020  1.090
 DQY  S    HS    single  1.200  0.020  1.300

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
 DQY  HS    S    CM2    83.75  3.000
 DQY  HS    S    CM1    83.43  3.000
 DQY  CM2   S    CM1   112.43  3.000
 DQY  HS    S    C3    171.65  3.000
 DQY  CM2   S    C3     91.77  3.000
 DQY  CM1   S    C3     91.82  3.000
 DQY  O2    C1   C2    116.00  3.000
 DQY  O2    C1   O1    126.16  3.000
 DQY  C2    C1   O1    117.82  3.000
 DQY  H2A   C2   H2    104.69  3.000
 DQY  H2A   C2   C3    111.30  3.000
 DQY  H2    C2   C3    108.89  3.000
 DQY  H2A   C2   C1    107.99  3.000
 DQY  H2    C2   C1    107.05  3.000
 DQY  C3    C2   C1    116.24  3.000
 DQY  H3A   C3   H3    107.45  3.000
 DQY  H3A   C3   C2    112.33  3.000
 DQY  H3    C3   C2    109.74  3.000
 DQY  H3A   C3   S     112.18  3.000
 DQY  H3    C3   S     106.28  3.000
 DQY  C2    C3   S     108.66  3.000
 DQY  HM1B  CM1  HM1A  109.10  3.000
 DQY  HM1B  CM1  HM1   111.52  3.000
 DQY  HM1A  CM1  HM1   109.22  3.000
 DQY  HM1B  CM1  S     107.36  3.000
 DQY  HM1A  CM1  S     108.52  3.000
 DQY  HM1   CM1  S     111.04  3.000
 DQY  HM2B  CM2  HM2A  109.13  3.000
 DQY  HM2B  CM2  HM2   109.34  3.000
 DQY  HM2A  CM2  HM2   111.56  3.000
 DQY  HM2B  CM2  S     109.08  3.000
 DQY  HM2A  CM2  S     107.27  3.000
 DQY  HM2   CM2  S     110.40  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
 DQY  Var_01  C1   C2   C3  S   171.63  30.0  3
 DQY  Var_02  C3   C2   C1  O1  -20.88  30.0  2
 DQY  Var_03  CM1  S    C3  C2   78.44  30.0  2
 DQY  Var_04  HM1  CM1  S   C3  -25.90  30.0  3
 DQY  Var_05  HM2  CM2  S   C3   27.93  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
 DQY  plan-1  C1  0.020
 DQY  plan-1  O1  0.020
 DQY  plan-1  C2  0.020
 DQY  plan-1  O2  0.020

