# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 23:13:17 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-tetradecylsulfanylethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCSCC(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
 T4T  T4T  '2-tetradecylsulfanylethanoic acid'  ligand  50  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T4T
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
 T4T  C04   C  CH2    0  -0.413  10.7889   4.1923   -7.6776
 T4T  C05   C  CH2    0  -0.414  10.7118   5.3171   -8.7018
 T4T  C06   C  CH2    0  -0.419   9.5774   4.1385   -6.7536
 T4T  C07   C  CH2    0  -0.419  11.9204   5.3563   -9.6301
 T4T  C08   C  CH2    0  -0.420   9.5727   2.9449   -5.8022
 T4T  C09   C  CH2    0  -0.419  11.9122   6.5108  -10.6283
 T4T  C10   C  CH2    0  -0.415  10.6778   2.9667   -4.7532
 T4T  C11   C  CH2    0  -0.415  10.7809   6.4515  -11.6483
 T4T  C12   C  CH2    0  -0.401  10.6528   1.7418   -3.8477
 T4T  C13   C  CH2    0  -0.402  10.8553   7.5631  -12.6868
 T4T  C14   C  CH2    0  -0.424  11.7433   1.7715   -2.7882
 T4T  C15   C  CH2    0  -0.416   9.7244   7.5103  -13.7058
 T4T  C16   C  CH2    0  -0.559  11.7943   0.5447   -1.8880
 T4T  C17   C  CH3    0  -0.660   9.8026   8.6247  -14.7395
 T4T  C18   C  CH2    0  -0.689  13.5619  -0.6666   -3.6925
 T4T  C19   C  C      0   0.421  14.7749  -0.1533   -2.8742
 T4T  O02   O  O      0  -0.593  14.9652  -0.6582   -1.7548
 T4T  O03   O  OC    -1  -0.606  15.4695   0.7066   -3.4494
 T4T  S01   S  S2     0  -0.053  12.0698  -1.0363   -2.7397
 T4T  H042  H  HCH2   0   0.204  10.8823   3.2335   -8.2004
 T4T  H041  H  HCH2   0   0.211  11.7055   4.3053   -7.0901
 T4T  H052  H  HCH2   0   0.204  10.6244   6.2786   -8.1831
 T4T  H051  H  HCH2   0   0.211   9.7932   5.2048   -9.2861
 T4T  H061  H  HCH2   0   0.205   9.5174   5.0679   -6.1765
 T4T  H062  H  HCH2   0   0.213   8.6706   4.1047   -7.3660
 T4T  H071  H  HCH2   0   0.205  11.9885   4.4076  -10.1740
 T4T  H072  H  HCH2   0   0.214  12.8283   5.4203   -9.0217
 T4T  H082  H  HCH2   0   0.214   8.6056   2.8983   -5.2915
 T4T  H081  H  HCH2   0   0.204   9.6484   2.0218   -6.3881
 T4T  H092  H  HCH2   0   0.213  12.8673   6.5229  -11.1632
 T4T  H091  H  HCH2   0   0.205  11.8605   7.4598  -10.0829
 T4T  H101  H  HCH2   0   0.213  11.6577   3.0245   -5.2372
 T4T  H102  H  HCH2   0   0.204  10.5848   3.8755   -4.1479
 T4T  H112  H  HCH2   0   0.211   9.8133   6.5047  -11.1396
 T4T  H111  H  HCH2   0   0.203  10.8025   5.4797  -12.1547
 T4T  H122  H  HCH2   0   0.206   9.6747   1.6621   -3.3604
 T4T  H121  H  HCH2   0   0.211  10.7599   0.8414   -4.4601
 T4T  H132  H  HCH2   0   0.204  11.8167   7.5104  -13.2099
 T4T  H131  H  HCH2   0   0.204  10.8410   8.5347  -12.1804
 T4T  H142  H  HCH2   0   0.223  12.7175   1.9190   -3.2631
 T4T  H141  H  HCH2   0   0.229  11.5970   2.6433   -2.1416
 T4T  H152  H  HCH2   0   0.208   8.7649   7.5630  -13.1821
 T4T  H151  H  HCH2   0   0.209   9.7386   6.5399  -14.2119
 T4T  H161  H  HCH2   0   0.259  10.8451   0.4205   -1.3616
 T4T  H162  H  HCH2   0   0.259  12.5698   0.6690   -1.1310
 T4T  H171  H  HCH3   0   0.224   8.9768   8.5709  -15.4499
 T4T  H172  H  HCH3   0   0.214   9.7658   9.6068  -14.2643
 T4T  H173  H  HCH3   0   0.214  10.7318   8.5710  -15.3099
 T4T  H182  H  HCH2   0   0.272  13.8333  -1.6171   -4.1635
 T4T  H181  H  HCH2   0   0.245  13.3217   0.0232   -4.5024

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
 T4T  C17  C15   single  1.522  0.020  1.522
 T4T  C15  C13   single  1.523  0.020  1.523
 T4T  C13  C11   single  1.523  0.020  1.523
 T4T  C11  C09   single  1.524  0.020  1.524
 T4T  C09  C07   single  1.526  0.020  1.526
 T4T  C07  C05   single  1.524  0.020  1.524
 T4T  C05  C04   single  1.523  0.020  1.523
 T4T  C04  C06   single  1.525  0.020  1.525
 T4T  C06  C08   single  1.526  0.020  1.526
 T4T  C08  C10   single  1.524  0.020  1.524
 T4T  C10  C12   single  1.523  0.020  1.523
 T4T  C12  C14   single  1.521  0.020  1.521
 T4T  S01  C18   single  1.809  0.020  1.809
 T4T  S01  C16   single  1.817  0.020  1.817
 T4T  C14  C16   single  1.523  0.020  1.523
 T4T  C18  C19   single  1.551  0.020  1.551
 T4T  C19  O02   deloc   1.243  0.020  1.243
 T4T  C19  O03   deloc   1.246  0.020  1.246
 T4T  C04  H042  single  0.970  0.020  1.090
 T4T  C04  H041  single  0.970  0.020  1.090
 T4T  C05  H052  single  0.970  0.020  1.090
 T4T  C05  H051  single  0.970  0.020  1.090
 T4T  C06  H061  single  0.970  0.020  1.090
 T4T  C06  H062  single  0.970  0.020  1.090
 T4T  C07  H071  single  0.970  0.020  1.090
 T4T  C07  H072  single  0.970  0.020  1.090
 T4T  C08  H082  single  0.970  0.020  1.090
 T4T  C08  H081  single  0.970  0.020  1.090
 T4T  C09  H092  single  0.970  0.020  1.090
 T4T  C09  H091  single  0.970  0.020  1.090
 T4T  C10  H101  single  0.970  0.020  1.090
 T4T  C10  H102  single  0.970  0.020  1.090
 T4T  C11  H112  single  0.970  0.020  1.090
 T4T  C11  H111  single  0.970  0.020  1.090
 T4T  C12  H122  single  0.970  0.020  1.090
 T4T  C12  H121  single  0.970  0.020  1.090
 T4T  C13  H132  single  0.970  0.020  1.090
 T4T  C13  H131  single  0.970  0.020  1.090
 T4T  C14  H142  single  0.970  0.020  1.090
 T4T  C14  H141  single  0.970  0.020  1.090
 T4T  C15  H152  single  0.970  0.020  1.090
 T4T  C15  H151  single  0.970  0.020  1.090
 T4T  C16  H161  single  0.970  0.020  1.090
 T4T  C16  H162  single  0.970  0.020  1.090
 T4T  C17  H171  single  0.970  0.020  1.090
 T4T  C17  H172  single  0.970  0.020  1.090
 T4T  C17  H173  single  0.970  0.020  1.090
 T4T  C18  H182  single  0.970  0.020  1.090
 T4T  C18  H181  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
 T4T  H041  C04  H042  105.96  3.000
 T4T  H041  C04  C06   110.10  3.000
 T4T  H042  C04  C06   109.02  3.000
 T4T  H041  C04  C05   109.10  3.000
 T4T  H042  C04  C05   109.25  3.000
 T4T  C06   C04  C05   113.16  3.000
 T4T  H051  C05  H052  106.01  3.000
 T4T  H051  C05  C07   110.06  3.000
 T4T  H052  C05  C07   109.20  3.000
 T4T  H051  C05  C04   109.01  3.000
 T4T  H052  C05  C04   109.49  3.000
 T4T  C07   C05  C04   112.85  3.000
 T4T  H062  C06  H061  105.99  3.000
 T4T  H062  C06  C08   108.79  3.000
 T4T  H061  C06  C08   109.56  3.000
 T4T  H062  C06  C04   108.68  3.000
 T4T  H061  C06  C04   109.44  3.000
 T4T  C08   C06  C04   114.06  3.000
 T4T  H072  C07  H071  105.96  3.000
 T4T  H072  C07  C09   108.88  3.000
 T4T  H071  C07  C09   109.30  3.000
 T4T  H072  C07  C05   108.70  3.000
 T4T  H071  C07  C05   109.23  3.000
 T4T  C09   C07  C05   114.42  3.000
 T4T  H081  C08  H082  105.94  3.000
 T4T  H081  C08  C10   109.27  3.000
 T4T  H082  C08  C10   108.67  3.000
 T4T  H081  C08  C06   108.98  3.000
 T4T  H082  C08  C06   109.07  3.000
 T4T  C10   C08  C06   114.56  3.000
 T4T  H091  C09  H092  105.94  3.000
 T4T  H091  C09  C11   109.38  3.000
 T4T  H092  C09  C11   108.72  3.000
 T4T  H091  C09  C07   109.26  3.000
 T4T  H092  C09  C07   108.86  3.000
 T4T  C11   C09  C07   114.34  3.000
 T4T  H102  C10  H101  106.05  3.000
 T4T  H102  C10  C12   109.70  3.000
 T4T  H101  C10  C12   108.66  3.000
 T4T  H102  C10  C08   109.30  3.000
 T4T  H101  C10  C08   110.22  3.000
 T4T  C12   C10  C08   112.69  3.000
 T4T  H111  C11  H112  105.98  3.000
 T4T  H111  C11  C13   109.34  3.000
 T4T  H112  C11  C13   108.94  3.000
 T4T  H111  C11  C09   109.21  3.000
 T4T  H112  C11  C09   110.07  3.000
 T4T  C13   C11  C09   113.05  3.000
 T4T  H121  C12  H122  106.05  3.000
 T4T  H121  C12  C14   109.62  3.000
 T4T  H122  C12  C14   109.37  3.000
 T4T  H121  C12  C10   109.11  3.000
 T4T  H122  C12  C10   109.72  3.000
 T4T  C14   C12  C10   112.74  3.000
 T4T  H131  C13  H132  105.95  3.000
 T4T  H131  C13  C15   109.28  3.000
 T4T  H132  C13  C15   109.29  3.000
 T4T  H131  C13  C11   109.35  3.000
 T4T  H132  C13  C11   109.47  3.000
 T4T  C15   C13  C11   113.24  3.000
 T4T  H141  C14  H142  105.54  3.000
 T4T  H141  C14  C16   107.26  3.000
 T4T  H142  C14  C16   109.61  3.000
 T4T  H141  C14  C12   109.33  3.000
 T4T  H142  C14  C12   109.81  3.000
 T4T  C16   C14  C12   114.85  3.000
 T4T  H151  C15  H152  105.98  3.000
 T4T  H151  C15  C17   109.54  3.000
 T4T  H152  C15  C17   109.56  3.000
 T4T  H151  C15  C13   109.30  3.000
 T4T  H152  C15  C13   109.22  3.000
 T4T  C17   C15  C13   113.00  3.000
 T4T  H162  C16  H161  107.24  3.000
 T4T  H162  C16  S01   108.46  3.000
 T4T  H161  C16  S01   104.99  3.000
 T4T  H162  C16  C14   110.02  3.000
 T4T  H161  C16  C14   110.33  3.000
 T4T  S01   C16  C14   115.41  3.000
 T4T  H173  C17  H172  107.49  3.000
 T4T  H173  C17  H171  107.56  3.000
 T4T  H172  C17  H171  107.60  3.000
 T4T  H173  C17  C15   111.26  3.000
 T4T  H172  C17  C15   111.18  3.000
 T4T  H171  C17  C15   111.55  3.000
 T4T  H181  C18  H182  106.51  3.000
 T4T  H181  C18  S01   109.81  3.000
 T4T  H182  C18  S01   104.70  3.000
 T4T  H181  C18  C19   110.78  3.000
 T4T  H182  C18  C19   108.69  3.000
 T4T  S01   C18  C19   115.79  3.000
 T4T  O03   C19  O02   127.65  3.000
 T4T  O03   C19  C18   114.89  3.000
 T4T  O02   C19  C18   117.43  3.000
 T4T  C18   S01  C16   101.20  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
 T4T  Var_01  C09   C07  C05  C04  -177.23  30.0  1
 T4T  Var_02  C10   C08  C06  C04    66.66  30.0  3
 T4T  Var_03  C11   C09  C07  C05   -64.87  30.0  1
 T4T  Var_04  C08   C06  C04  C05   174.79  30.0  3
 T4T  Var_05  C07   C05  C04  C06  -179.46  30.0  1
 T4T  Var_06  C12   C10  C08  C06  -178.70  30.0  3
 T4T  Var_07  C13   C11  C09  C07  -176.08  30.0  1
 T4T  Var_08  C14   C12  C10  C08  -179.21  30.0  3
 T4T  Var_09  C15   C13  C11  C09  -179.83  30.0  1
 T4T  Var_10  C16   C14  C12  C10  -177.87  30.0  3
 T4T  Var_11  C17   C15  C13  C11   179.90  30.0  1
 T4T  Var_12  S01   C16  C14  C12    59.57  30.0  3
 T4T  Var_13  C19   C18  S01  C16    55.42  30.0  3
 T4T  Var_14  S01   C18  C19  O02    37.78  30.0  2
 T4T  Var_15  H171  C17  C15  C13  -179.38  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
 T4T  plan-1  C18  0.020
 T4T  plan-1  C19  0.020
 T4T  plan-1  O02  0.020
 T4T  plan-1  O03  0.020

