# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:24:37 2021
#   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  51  19  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.415  10.7111   4.0956   -7.9189
 T4T  C05   C  CH2   0  -0.416  10.6502   5.2768   -8.8796
 T4T  C06   C  CH2   0  -0.422   9.5152   4.0354   -6.9749
 T4T  C07   C  CH2   0  -0.421  11.8402   5.3354   -9.8312
 T4T  C08   C  CH2   0  -0.422   9.5365   2.8542   -6.0079
 T4T  C09   C  CH2   0  -0.421  11.8398   6.5472  -10.7599
 T4T  C10   C  CH2   0  -0.418  10.6581   2.9184   -4.9780
 T4T  C11   C  CH2   0  -0.418  10.6946   6.5633  -11.7659
 T4T  C12   C  CH2   0  -0.405  10.6190   1.7744   -3.9728
 T4T  C13   C  CH2   0  -0.404  10.7500   7.7531  -12.7162
 T4T  C14   C  CH2   0  -0.418  11.6952   1.9017   -2.9048
 T4T  C15   C  CH2   0  -0.419   9.6111   7.7671  -13.7281
 T4T  C16   C  CH2   0  -0.576  11.6767   0.8004   -1.8565
 T4T  C17   C  CH3   0  -0.662   9.6727   8.9543  -14.6793
 T4T  C18   C  CH2   0  -0.706  13.8052  -0.6843   -2.8973
 T4T  C19   C  C     0   0.561  14.7295  -0.5664   -1.7078
 T4T  O02   O  O     0  -0.428  14.4216  -0.7514   -0.5604
 T4T  O03   O  OH1   0  -0.590  15.9561  -0.2405   -2.0983
 T4T  S01   S  S2    0   0.003  12.0680  -0.8631   -2.4757
 T4T  H042  H  HCH2  0   0.205  10.7643   3.1625   -8.4915
 T4T  H041  H  HCH2  0   0.212  11.6411   4.1506   -7.3439
 T4T  H052  H  HCH2  0   0.205  10.6041   6.2090   -8.3046
 T4T  H051  H  HCH2  0   0.212   9.7168   5.2271   -9.4494
 T4T  H061  H  HCH2  0   0.205   9.4595   4.9683   -6.4025
 T4T  H062  H  HCH2  0   0.216   8.5983   3.9927   -7.5716
 T4T  H071  H  HCH2  0   0.205  11.8693   4.4187  -10.4309
 T4T  H072  H  HCH2  0   0.215  12.7626   5.3397   -9.2414
 T4T  H082  H  HCH2  0   0.216   8.5779   2.8090   -5.4808
 T4T  H081  H  HCH2  0   0.206   9.6126   1.9201   -6.5761
 T4T  H092  H  HCH2  0   0.215  12.7885   6.5778  -11.3056
 T4T  H091  H  HCH2  0   0.205  11.8075   7.4635  -10.1595
 T4T  H101  H  HCH2  0   0.215  11.6306   2.9190   -5.4804
 T4T  H102  H  HCH2  0   0.206  10.5962   3.8724   -4.4417
 T4T  H112  H  HCH2  0   0.212   9.7343   6.5715  -11.2405
 T4T  H111  H  HCH2  0   0.205  10.7130   5.6344  -12.3476
 T4T  H122  H  HCH2  0   0.209   9.6358   1.7455   -3.4894
 T4T  H121  H  HCH2  0   0.215  10.7277   0.8205   -4.4976
 T4T  H132  H  HCH2  0   0.205  11.7083   7.7503  -13.2480
 T4T  H131  H  HCH2  0   0.205  10.7307   8.6827  -12.1360
 T4T  H142  H  HCH2  0   0.224  12.6822   1.9607   -3.3743
 T4T  H141  H  HCH2  0   0.235  11.5677   2.8524   -2.3765
 T4T  H152  H  HCH2  0   0.209   8.6554   7.7734  -13.1945
 T4T  H151  H  HCH2  0   0.210   9.6289   6.8362  -14.3036
 T4T  H161  H  HCH2  0   0.275  10.6771   0.7043   -1.4259
 T4T  H162  H  HCH2  0   0.276  12.3515   1.0344   -1.0323
 T4T  H171  H  HCH3  0   0.225   8.8398   8.9474  -15.3831
 T4T  H172  H  HCH3  0   0.215   9.6367   9.8995  -14.1341
 T4T  H173  H  HCH3  0   0.215  10.5973   8.9468  -15.2597
 T4T  H182  H  HCH2  0   0.332  14.0836  -1.5825   -3.4559
 T4T  H181  H  HCH2  0   0.305  13.9673   0.1507   -3.5812
 T4T  H1    H  HOH1  0   0.483  16.5466  -0.1883   -1.3313

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  1.524  0.020  1.524
 T4T  C13  C11   single  1.524  0.020  1.524
 T4T  C11  C09   single  1.524  0.020  1.524
 T4T  C09  C07   single  1.527  0.020  1.527
 T4T  C07  C05   single  1.525  0.020  1.525
 T4T  C05  C04   single  1.524  0.020  1.524
 T4T  C04  C06   single  1.525  0.020  1.525
 T4T  C06  C08   single  1.527  0.020  1.527
 T4T  C08  C10   single  1.524  0.020  1.524
 T4T  C10  C12   single  1.523  0.020  1.523
 T4T  C12  C14   single  1.522  0.020  1.522
 T4T  S01  C18   single  1.797  0.020  1.797
 T4T  S01  C16   single  1.818  0.020  1.818
 T4T  C14  C16   single  1.521  0.020  1.521
 T4T  C18  C19   single  1.511  0.020  1.511
 T4T  C19  O02   double  1.202  0.020  1.202
 T4T  C19  O03   single  1.328  0.020  1.328
 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
 T4T  O03  H1    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
 T4T  H041  C04  H042  106.02  3.000
 T4T  H041  C04  C06   110.06  3.000
 T4T  H042  C04  C06   109.13  3.000
 T4T  H041  C04  C05   109.04  3.000
 T4T  H042  C04  C05   109.42  3.000
 T4T  C06   C04  C05   112.93  3.000
 T4T  H051  C05  H052  106.01  3.000
 T4T  H051  C05  C07   110.02  3.000
 T4T  H052  C05  C07   109.12  3.000
 T4T  H051  C05  C04   109.09  3.000
 T4T  H052  C05  C04   109.27  3.000
 T4T  C07   C05  C04   113.08  3.000
 T4T  H062  C06  H061  105.98  3.000
 T4T  H062  C06  C08   109.07  3.000
 T4T  H061  C06  C08   109.17  3.000
 T4T  H062  C06  C04   108.72  3.000
 T4T  H061  C06  C04   109.24  3.000
 T4T  C08   C06  C04   114.32  3.000
 T4T  H072  C07  H071  106.00  3.000
 T4T  H072  C07  C09   108.95  3.000
 T4T  H071  C07  C09   109.34  3.000
 T4T  H072  C07  C05   108.76  3.000
 T4T  H071  C07  C05   109.28  3.000
 T4T  C09   C07  C05   114.20  3.000
 T4T  H081  C08  H082  105.97  3.000
 T4T  H081  C08  C10   109.58  3.000
 T4T  H082  C08  C10   108.71  3.000
 T4T  H081  C08  C06   109.39  3.000
 T4T  H082  C08  C06   108.94  3.000
 T4T  C10   C08  C06   113.93  3.000
 T4T  H091  C09  H092  105.97  3.000
 T4T  H091  C09  C11   109.31  3.000
 T4T  H092  C09  C11   108.77  3.000
 T4T  H091  C09  C07   109.29  3.000
 T4T  H092  C09  C07   108.97  3.000
 T4T  C11   C09  C07   114.20  3.000
 T4T  H102  C10  H101  105.92  3.000
 T4T  H102  C10  C12   109.23  3.000
 T4T  H101  C10  C12   109.03  3.000
 T4T  H102  C10  C08   109.01  3.000
 T4T  H101  C10  C08   110.10  3.000
 T4T  C12   C10  C08   113.29  3.000
 T4T  H111  C11  H112  106.01  3.000
 T4T  H111  C11  C13   109.28  3.000
 T4T  H112  C11  C13   108.98  3.000
 T4T  H111  C11  C09   109.19  3.000
 T4T  H112  C11  C09   110.02  3.000
 T4T  C13   C11  C09   113.11  3.000
 T4T  H121  C12  H122  106.12  3.000
 T4T  H121  C12  C14   109.84  3.000
 T4T  H122  C12  C14   109.10  3.000
 T4T  H121  C12  C10   109.61  3.000
 T4T  H122  C12  C10   109.50  3.000
 T4T  C14   C12  C10   112.47  3.000
 T4T  H131  C13  H132  105.92  3.000
 T4T  H131  C13  C15   109.31  3.000
 T4T  H132  C13  C15   109.35  3.000
 T4T  H131  C13  C11   109.36  3.000
 T4T  H132  C13  C11   109.41  3.000
 T4T  C15   C13  C11   113.22  3.000
 T4T  H141  C14  H142  105.37  3.000
 T4T  H141  C14  C16   107.15  3.000
 T4T  H142  C14  C16   110.23  3.000
 T4T  H141  C14  C12   109.20  3.000
 T4T  H142  C14  C12   109.95  3.000
 T4T  C16   C14  C12   114.50  3.000
 T4T  H151  C15  H152  105.99  3.000
 T4T  H151  C15  C17   109.52  3.000
 T4T  H152  C15  C17   109.60  3.000
 T4T  H151  C15  C13   109.22  3.000
 T4T  H152  C15  C13   109.20  3.000
 T4T  C17   C15  C13   113.07  3.000
 T4T  H162  C16  H161  106.69  3.000
 T4T  H162  C16  S01   108.70  3.000
 T4T  H161  C16  S01   104.52  3.000
 T4T  H162  C16  C14   110.98  3.000
 T4T  H161  C16  C14   110.27  3.000
 T4T  S01   C16  C14   115.17  3.000
 T4T  H173  C17  H172  107.42  3.000
 T4T  H173  C17  H171  107.68  3.000
 T4T  H172  C17  H171  107.61  3.000
 T4T  H173  C17  C15   111.16  3.000
 T4T  H172  C17  C15   111.21  3.000
 T4T  H171  C17  C15   111.55  3.000
 T4T  H181  C18  H182  105.69  3.000
 T4T  H181  C18  S01   111.52  3.000
 T4T  H182  C18  S01   106.51  3.000
 T4T  H181  C18  C19   110.05  3.000
 T4T  H182  C18  C19   108.08  3.000
 T4T  S01   C18  C19   114.49  3.000
 T4T  O03   C19  O02   123.71  3.000
 T4T  O03   C19  C18   110.65  3.000
 T4T  O02   C19  C18   125.64  3.000
 T4T  H1    O03  C19   110.07  3.000
 T4T  C18   S01  C16   101.37  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  CONST_01  H1    O03  C19  C18   180.00   0.0  0
 T4T  Var_01    C09   C07  C05  C04  -177.18  30.0  1
 T4T  Var_02    C10   C08  C06  C04    66.84  30.0  3
 T4T  Var_03    C11   C09  C07  C05   -65.72  30.0  1
 T4T  Var_04    C08   C06  C04  C05   179.37  30.0  3
 T4T  Var_05    C07   C05  C04  C06  -179.64  30.0  1
 T4T  Var_06    C12   C10  C08  C06   176.78  30.0  3
 T4T  Var_07    C13   C11  C09  C07  -177.68  30.0  1
 T4T  Var_08    C14   C12  C10  C08  -176.58  30.0  3
 T4T  Var_09    C15   C13  C11  C09   179.66  30.0  1
 T4T  Var_10    C16   C14  C12  C10   178.58  30.0  3
 T4T  Var_11    C17   C15  C13  C11  -179.78  30.0  1
 T4T  Var_12    S01   C16  C14  C12    65.63  30.0  3
 T4T  Var_13    C19   C18  S01  C16    71.06  30.0  3
 T4T  Var_14    S01   C18  C19  O02     9.99  30.0  1
 T4T  Var_15    H171  C17  C15  C13  -179.22  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
 T4T  plan-1  H1   0.020

