# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:08:07 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-(butylsulfonyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[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
 ASF  ASF  '3-(butylsulfonyl)propanoic acid'  ligand  26  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ASF
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
 ASF  C2    C  CH3   0  -0.663   5.5056   0.3774  -0.0079
 ASF  C3    C  CH2   0  -0.421   4.1430   1.0551  -0.0211
 ASF  C4    C  CH2   0  -0.429   3.0037   0.0417  -0.0142
 ASF  C5    C  CH2   0  -0.589   1.6488   0.7374  -0.0212
 ASF  C7    C  CH2   0  -0.591  -1.1673   0.5272  -0.0146
 ASF  C8    C  CH2   0  -0.587  -2.3814  -0.3842  -0.0037
 ASF  C9    C  C     0   0.565  -3.6633   0.4057  -0.0004
 ASF  O1    O  OS    0  -0.690   0.3745  -1.2318  -1.2596
 ASF  O2    O  OS    0  -0.690   0.3797  -1.2164   1.2447
 ASF  O3    O  OH1   0  -0.590  -4.7209  -0.3927  -0.0174
 ASF  O4    O  O     0  -0.437  -3.7311   1.6081   0.0171
 ASF  S5    S  S     0   1.196   0.3251  -0.4654  -0.0121
 ASF  H2C1  H  HCH3  0   0.221   5.6270  -0.2447   0.8810
 ASF  H2C2  H  HCH3  0   0.221   5.6346  -0.2657  -0.8805
 ASF  H2C3  H  HCH3  0   0.233   6.3131   1.1095  -0.0132
 ASF  H3C1  H  HCH2  0   0.225   4.0490   1.7140   0.8464
 ASF  H3C2  H  HCH2  0   0.225   4.0557   1.6942  -0.9041
 ASF  H4C1  H  HCH2  0   0.245   3.0902  -0.6093  -0.8871
 ASF  H4C2  H  HCH2  0   0.245   3.0878  -0.5951   0.8694
 ASF  H5C1  H  HCH2  0   0.298   1.5143   1.3682   0.8597
 ASF  H5C2  H  HCH2  0   0.298   1.5160   1.3542  -0.9124
 ASF  H7C1  H  HCH2  0   0.310  -1.1332   1.1539  -0.9065
 ASF  H7C2  H  HCH2  0   0.310  -1.1274   1.1675   0.8671
 ASF  H8C1  H  HCH2  0   0.306  -2.3834  -1.0448  -0.8742
 ASF  H8C2  H  HCH2  0   0.307  -2.3760  -1.0317   0.8769
 ASF  HO31  H  HOH1  0   0.485  -5.5358   0.1319  -0.0103

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
 ASF  C2  C3    single  1.522  0.020  1.522
 ASF  C3  C4    single  1.525  0.020  1.525
 ASF  C4  C5    single  1.523  0.020  1.523
 ASF  C5  S5    single  1.789  0.020  1.789
 ASF  C7  C8    single  1.518  0.020  1.518
 ASF  C7  S5    single  1.792  0.020  1.792
 ASF  C8  C9    single  1.506  0.020  1.506
 ASF  C9  O3    single  1.325  0.020  1.325
 ASF  C9  O4    double  1.204  0.020  1.204
 ASF  O1  S5    double  1.465  0.020  1.465
 ASF  O2  S5    double  1.465  0.020  1.465
 ASF  C2  H2C1  single  0.970  0.020  1.090
 ASF  C2  H2C2  single  0.970  0.020  1.090
 ASF  C2  H2C3  single  0.970  0.020  1.090
 ASF  C3  H3C1  single  0.970  0.020  1.090
 ASF  C3  H3C2  single  0.970  0.020  1.090
 ASF  C4  H4C1  single  0.970  0.020  1.090
 ASF  C4  H4C2  single  0.970  0.020  1.090
 ASF  C5  H5C1  single  0.970  0.020  1.090
 ASF  C5  H5C2  single  0.970  0.020  1.090
 ASF  C7  H7C1  single  0.970  0.020  1.090
 ASF  C7  H7C2  single  0.970  0.020  1.090
 ASF  C8  H8C1  single  0.970  0.020  1.090
 ASF  C8  H8C2  single  0.970  0.020  1.090
 ASF  O3  HO31  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
 ASF  H2C3  C2  H2C2  107.72  3.000
 ASF  H2C3  C2  H2C1  107.72  3.000
 ASF  H2C2  C2  H2C1  107.58  3.000
 ASF  H2C3  C2  C3    111.35  3.000
 ASF  H2C2  C2  C3    111.17  3.000
 ASF  H2C1  C2  C3    111.12  3.000
 ASF  H3C2  C3  H3C1  106.36  3.000
 ASF  H3C2  C3  C4    109.41  3.000
 ASF  H3C1  C3  C4    109.43  3.000
 ASF  H3C2  C3  C2    109.80  3.000
 ASF  H3C1  C3  C2    109.78  3.000
 ASF  C4    C3  C2    111.90  3.000
 ASF  H4C2  C4  H4C1  107.03  3.000
 ASF  H4C2  C4  C5    109.79  3.000
 ASF  H4C1  C4  C5    109.82  3.000
 ASF  H4C2  C4  C3    109.48  3.000
 ASF  H4C1  C4  C3    109.46  3.000
 ASF  C5    C4  C3    111.17  3.000
 ASF  H5C2  C5  H5C1  108.50  3.000
 ASF  H5C2  C5  S5    107.09  3.000
 ASF  H5C1  C5  S5    107.05  3.000
 ASF  H5C2  C5  C4    111.72  3.000
 ASF  H5C1  C5  C4    111.70  3.000
 ASF  S5    C5  C4    110.56  3.000
 ASF  H7C2  C7  H7C1  108.82  3.000
 ASF  H7C2  C7  S5    107.08  3.000
 ASF  H7C1  C7  S5    107.06  3.000
 ASF  H7C2  C7  C8    112.09  3.000
 ASF  H7C1  C7  C8    112.08  3.000
 ASF  S5    C7  C8    109.48  3.000
 ASF  H8C2  C8  H8C1  106.48  3.000
 ASF  H8C2  C8  C9    108.26  3.000
 ASF  H8C1  C8  C9    108.50  3.000
 ASF  H8C2  C8  C7    110.94  3.000
 ASF  H8C1  C8  C7    111.02  3.000
 ASF  C9    C8  C7    111.46  3.000
 ASF  O4    C9  O3    123.83  3.000
 ASF  O4    C9  C8    124.87  3.000
 ASF  O3    C9  C8    111.30  3.000
 ASF  HO31  O3  C9    110.16  3.000
 ASF  O2    S5  O1    117.45  3.000
 ASF  O2    S5  C7    108.43  3.000
 ASF  O1    S5  C7    108.46  3.000
 ASF  O2    S5  C5    108.75  3.000
 ASF  O1    S5  C5    108.82  3.000
 ASF  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
 ASF  CONST_01  HO31  O3  C9  C8   180.00   0.0  0
 ASF  Var_01    C5    C4  C3  C2   179.75  30.0  3
 ASF  Var_02    S5    C5  C4  C3  -179.97  30.0  3
 ASF  Var_03    C7    S5  C5  C4   179.76  30.0  3
 ASF  Var_04    C8    C7  S5  C5  -179.86  30.0  1
 ASF  Var_05    O3    C9  C8  C7   178.77  30.0  3
 ASF  Var_06    S5    C7  C8  C9   179.80  30.0  1
 ASF  Var_07    H2C1  C2  C3  C4   -59.93  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
 ASF  plan-1  C8    0.020
 ASF  plan-1  C9    0.020
 ASF  plan-1  O3    0.020
 ASF  plan-1  O4    0.020
 ASF  plan-1  HO31  0.020

