# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:54:43 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  25  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   5.5120   0.3855  -0.0278
 ASF  C3    C  CH2    0  -0.420   4.1451   1.0548  -0.0211
 ASF  C4    C  CH2    0  -0.427   3.0115   0.0349  -0.0194
 ASF  C5    C  CH2    0  -0.587   1.6508   0.7184  -0.0092
 ASF  C7    C  CH2    0  -0.578  -1.1721   0.4735   0.0069
 ASF  C8    C  CH2    0  -0.599  -2.3895  -0.4342   0.0221
 ASF  C9    C  C      0   0.432  -3.7246   0.3443   0.0204
 ASF  O1    O  OS     0  -0.701   0.4007  -1.2593  -1.2494
 ASF  O2    O  OS     0  -0.701   0.4165  -1.2529   1.2544
 ASF  O3    O  OC    -1  -0.617  -4.7510  -0.3591   0.0576
 ASF  O4    O  O      0  -0.600  -3.6637   1.5867  -0.0185
 ASF  S5    S  S      0   1.193   0.3327  -0.4942   0.0011
 ASF  H2C1  H  HCH3   0   0.220   5.6442  -0.2480   0.8512
 ASF  H2C2  H  HCH3   0   0.220   5.6375  -0.2449  -0.9100
 ASF  H2C3  H  HCH3   0   0.232   6.3149   1.1227  -0.0297
 ASF  H3C1  H  HCH2   0   0.223   4.0537   1.7011   0.8563
 ASF  H3C2  H  HCH2   0   0.224   4.0472   1.7059  -0.8941
 ASF  H4C1  H  HCH2   0   0.242   3.0960  -0.6052  -0.9005
 ASF  H4C2  H  HCH2   0   0.241   3.1057  -0.6124   0.8556
 ASF  H5C1  H  HCH2   0   0.292   1.5194   1.3422   0.8773
 ASF  H5C2  H  HCH2   0   0.292   1.5069   1.3429  -0.8933
 ASF  H7C1  H  HCH2   0   0.288  -1.1417   1.1046  -0.8820
 ASF  H7C2  H  HCH2   0   0.288  -1.1289   1.1160   0.8870
 ASF  H8C1  H  HCH2   0   0.252  -2.3764  -1.0983  -0.8464
 ASF  H8C2  H  HCH2   0   0.251  -2.3667  -1.0822   0.9021

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  1.791  0.020  1.791
 ASF  C7  C8    single  1.519  0.020  1.519
 ASF  C7  S5    single  1.789  0.020  1.789
 ASF  C8  C9    single  1.545  0.020  1.545
 ASF  C9  O3    deloc   1.245  0.020  1.245
 ASF  C9  O4    deloc   1.245  0.020  1.245
 ASF  O1  S5    double  1.468  0.020  1.468
 ASF  O2  S5    double  1.467  0.020  1.467
 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

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  107.73  3.000
 ASF  H2C3  C2  H2C1  107.74  3.000
 ASF  H2C2  C2  H2C1  107.56  3.000
 ASF  H2C3  C2  C3    111.36  3.000
 ASF  H2C2  C2  C3    111.15  3.000
 ASF  H2C1  C2  C3    111.13  3.000
 ASF  H3C2  C3  H3C1  106.33  3.000
 ASF  H3C2  C3  C4    109.43  3.000
 ASF  H3C1  C3  C4    109.41  3.000
 ASF  H3C2  C3  C2    109.80  3.000
 ASF  H3C1  C3  C2    109.78  3.000
 ASF  C4    C3  C2    111.93  3.000
 ASF  H4C2  C4  H4C1  106.99  3.000
 ASF  H4C2  C4  C5    109.74  3.000
 ASF  H4C1  C4  C5    109.73  3.000
 ASF  H4C2  C4  C3    109.46  3.000
 ASF  H4C1  C4  C3    109.48  3.000
 ASF  C5    C4  C3    111.35  3.000
 ASF  H5C2  C5  H5C1  108.35  3.000
 ASF  H5C2  C5  S5    107.15  3.000
 ASF  H5C1  C5  S5    107.07  3.000
 ASF  H5C2  C5  C4    111.66  3.000
 ASF  H5C1  C5  C4    111.68  3.000
 ASF  S5    C5  C4    110.72  3.000
 ASF  H7C2  C7  H7C1  108.41  3.000
 ASF  H7C2  C7  S5    106.74  3.000
 ASF  H7C1  C7  S5    106.67  3.000
 ASF  H7C2  C7  C8    112.08  3.000
 ASF  H7C1  C7  C8    112.11  3.000
 ASF  S5    C7  C8    110.55  3.000
 ASF  H8C2  C8  H8C1  106.21  3.000
 ASF  H8C2  C8  C9    108.51  3.000
 ASF  H8C1  C8  C9    108.39  3.000
 ASF  H8C2  C8  C7    110.22  3.000
 ASF  H8C1  C8  C7    110.22  3.000
 ASF  C9    C8  C7    113.04  3.000
 ASF  O4    C9  O3    127.26  3.000
 ASF  O4    C9  C8    117.43  3.000
 ASF  O3    C9  C8    115.32  3.000
 ASF  O2    S5  O1    117.11  3.000
 ASF  O2    S5  C7    108.96  3.000
 ASF  O1    S5  C7    108.89  3.000
 ASF  O2    S5  C5    108.24  3.000
 ASF  O1    S5  C5    108.30  3.000
 ASF  C7    S5  C5    104.64  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  Var_01  C5    C4  C3  C2   179.86  30.0  3
 ASF  Var_02  S5    C5  C4  C3  -179.71  30.0  3
 ASF  Var_03  C7    S5  C5  C4  -179.82  30.0  3
 ASF  Var_04  C8    C7  S5  C5  -179.75  30.0  1
 ASF  Var_05  O3    C9  C8  C7  -178.72  30.0  3
 ASF  Var_06  S5    C7  C8  C9  -179.70  30.0  1
 ASF  Var_07  H2C1  C2  C3  C4   -59.92  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

