# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 12:21:35 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-(propylsulfonyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)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
 X1R  X1R  '3-(propylsulfonyl)propanoic acid'  ligand  23  11  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X1R
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
 X1R  C3    C  CH3   0  -0.661   4.5459  -1.1619   0.0237
 X1R  C4    C  CH2   0  -0.440   3.4385  -0.1175   0.0250
 X1R  C5    C  CH2   0  -0.579   2.0684  -0.7853   0.0247
 X1R  C7    C  CH2   0  -0.591  -0.7431  -0.5209   0.0295
 X1R  C8    C  CH2   0  -0.587  -1.9393   0.4141   0.0298
 X1R  C9    C  C     0   0.565  -3.2365  -0.3506   0.0254
 X1R  O1    O  OS    0  -0.690   0.8383   1.2071   1.2692
 X1R  O2    O  OS    0  -0.690   0.8319   1.1938  -1.2353
 X1R  O3    O  O     0  -0.437  -3.3283  -1.5512   0.0038
 X1R  O4    O  OH1   0  -0.590  -4.2780   0.4688   0.0468
 X1R  S5    S  S     0   1.194   0.7679   0.4427   0.0211
 X1R  H31C  H  HCH3  0   0.242   5.5241  -0.6822   0.0265
 X1R  H32C  H  HCH3  0   0.229   4.4860  -1.8030   0.9038
 X1R  H33C  H  HCH3  0   0.229   4.4885  -1.7981  -0.8601
 X1R  H41C  H  HCH2  0   0.248   3.5343   0.5225   0.9034
 X1R  H42C  H  HCH2  0   0.248   3.5345   0.5247  -0.8519
 X1R  H51C  H  HCH2  0   0.297   1.9239  -1.4086  -0.8600
 X1R  H52C  H  HCH2  0   0.297   1.9223  -1.4050   0.9117
 X1R  H71C  H  HCH2  0   0.310  -0.7158  -1.1517   0.9187
 X1R  H72C  H  HCH2  0   0.310  -0.7206  -1.1584  -0.8550
 X1R  H81C  H  HCH2  0   0.306  -1.9256   1.0669   0.9061
 X1R  H82C  H  HCH2  0   0.306  -1.9237   1.0690  -0.8454
 X1R  H4    H  HOH1  0   0.484  -5.1032  -0.0395   0.0429

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
 X1R  C3  C4    single  1.522  0.020  1.522
 X1R  C4  C5    single  1.524  0.020  1.524
 X1R  C5  S5    single  1.789  0.020  1.789
 X1R  C7  C8    single  1.518  0.020  1.518
 X1R  C7  S5    single  1.792  0.020  1.792
 X1R  C8  C9    single  1.506  0.020  1.506
 X1R  C9  O3    double  1.204  0.020  1.204
 X1R  C9  O4    single  1.325  0.020  1.325
 X1R  O1  S5    double  1.465  0.020  1.465
 X1R  O2  S5    double  1.465  0.020  1.465
 X1R  C3  H31C  single  0.970  0.020  1.090
 X1R  C3  H32C  single  0.970  0.020  1.090
 X1R  C3  H33C  single  0.970  0.020  1.090
 X1R  C4  H41C  single  0.970  0.020  1.090
 X1R  C4  H42C  single  0.970  0.020  1.090
 X1R  C5  H51C  single  0.970  0.020  1.090
 X1R  C5  H52C  single  0.970  0.020  1.090
 X1R  C7  H71C  single  0.970  0.020  1.090
 X1R  C7  H72C  single  0.970  0.020  1.090
 X1R  C8  H81C  single  0.970  0.020  1.090
 X1R  C8  H82C  single  0.970  0.020  1.090
 X1R  O4  H4    single  0.850  0.020  0.980

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
 X1R  H33C  C3  H32C  107.96  3.000
 X1R  H33C  C3  H31C  107.83  3.000
 X1R  H32C  C3  H31C  107.82  3.000
 X1R  H33C  C3  C4    111.27  3.000
 X1R  H32C  C3  C4    111.27  3.000
 X1R  H31C  C3  C4    110.55  3.000
 X1R  H42C  C4  H41C  107.10  3.000
 X1R  H42C  C4  C5    109.68  3.000
 X1R  H41C  C4  C5    109.64  3.000
 X1R  H42C  C4  C3    109.83  3.000
 X1R  H41C  C4  C3    109.83  3.000
 X1R  C5    C4  C3    110.69  3.000
 X1R  H52C  C5  H51C  108.46  3.000
 X1R  H52C  C5  S5    107.10  3.000
 X1R  H51C  C5  S5    107.10  3.000
 X1R  H52C  C5  C4    111.64  3.000
 X1R  H51C  C5  C4    111.67  3.000
 X1R  S5    C5  C4    110.65  3.000
 X1R  H72C  C7  H71C  108.83  3.000
 X1R  H72C  C7  S5    107.05  3.000
 X1R  H71C  C7  S5    107.09  3.000
 X1R  H72C  C7  C8    112.11  3.000
 X1R  H71C  C7  C8    112.07  3.000
 X1R  S5    C7  C8    109.46  3.000
 X1R  H82C  C8  H81C  106.49  3.000
 X1R  H82C  C8  C9    108.31  3.000
 X1R  H81C  C8  C9    108.45  3.000
 X1R  H82C  C8  C7    110.95  3.000
 X1R  H81C  C8  C7    110.99  3.000
 X1R  C9    C8  C7    111.47  3.000
 X1R  O4    C9  O3    123.83  3.000
 X1R  O4    C9  C8    111.28  3.000
 X1R  O3    C9  C8    124.89  3.000
 X1R  H4    O4  C9    110.17  3.000
 X1R  O2    S5  O1    117.44  3.000
 X1R  O2    S5  C7    108.45  3.000
 X1R  O1    S5  C7    108.48  3.000
 X1R  O2    S5  C5    108.78  3.000
 X1R  O1    S5  C5    108.75  3.000
 X1R  C7    S5  C5    104.11  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
 X1R  CONST_01  H4    O4  C9  C8   180.00   0.0  0
 X1R  Var_01    S5    C5  C4  C3  -179.82  30.0  3
 X1R  Var_02    C7    S5  C5  C4  -179.72  30.0  3
 X1R  Var_03    C8    C7  S5  C5   179.90  30.0  1
 X1R  Var_04    O3    C9  C8  C7    -1.06  30.0  3
 X1R  Var_05    S5    C7  C8  C9   179.53  30.0  1
 X1R  Var_06    H31C  C3  C4  C5  -179.86  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
 X1R  plan-1  C8  0.020
 X1R  plan-1  C9  0.020
 X1R  plan-1  O3  0.020
 X1R  plan-1  O4  0.020
 X1R  plan-1  H4  0.020

