# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 15:04:10 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: ~{N}-dodecylmethanethioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCNC=S
#
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
 F4R  F4R  ~{N}-dodecylmethanethioamide  ligand  42  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F4R
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
 F4R  C18  C  C1    0  -0.100  -3.2619   9.1352  22.8023
 F4R  S1   S  S1    0  -0.387  -3.9992   9.4401  24.2551
 F4R  N4   N  NH1   0  -0.486  -2.1758   9.7142  22.3450
 F4R  C19  C  CH2   0  -0.273  -1.5780   9.4580  21.0473
 F4R  C20  C  CH2   0  -0.433  -1.7702  10.6180  20.0801
 F4R  C21  C  CH2   0  -0.431  -1.1315  10.3280  18.7268
 F4R  C22  C  CH2   0  -0.421  -1.3205  11.4448  17.7039
 F4R  C23  C  CH2   0  -0.415  -0.5317  12.7134  18.0061
 F4R  C24  C  CH2   0  -0.406  -0.7152  13.7938  16.9476
 F4R  C25  C  CH2   0  -0.416   0.1086  15.0456  17.2222
 F4R  C26  C  CH2   0  -0.419  -0.0698  16.1241  16.1598
 F4R  C27  C  CH2   0  -0.418   0.6907  17.4165  16.4424
 F4R  C37  C  CH2   0  -0.410   2.2068  17.2586  16.4768
 F4R  C38  C  CH2   0  -0.415   2.9416  18.5784  16.6743
 F4R  C39  C  CH3   0  -0.659   4.4526  18.4079  16.7480
 F4R  H1   H  H     0   0.280  -3.6688   8.3892  22.1206
 F4R  H3   H  HCH2  0   0.252  -2.0240   8.5470  20.6450
 F4R  H4   H  HCH2  0   0.256  -0.5140   9.2596  21.1931
 F4R  H5   H  HCH2  0   0.233  -1.3466  11.5247  20.5206
 F4R  H6   H  HCH2  0   0.228  -2.8408  10.8016  19.9496
 F4R  H7   H  HCH2  0   0.226  -1.5617   9.4043  18.3277
 F4R  H8   H  HCH2  0   0.216  -0.0619  10.1326  18.8588
 F4R  H9   H  HCH2  0   0.209  -2.3865  11.6841  17.6234
 F4R  H10  H  HCH2  0   0.219  -1.0208  11.0730  16.7191
 F4R  H11  H  HCH2  0   0.206   0.5320  12.4626  18.0857
 F4R  H12  H  HCH2  0   0.212  -0.8201  13.1194  18.9811
 F4R  H13  H  HCH2  0   0.206  -1.7758  14.0599  16.8808
 F4R  H14  H  HCH2  0   0.205  -0.4432  13.3894  15.9660
 F4R  H15  H  HCH2  0   0.212   1.1633  14.7637  17.2961
 F4R  H16  H  HCH2  0   0.204  -0.1641  15.4544  18.2019
 F4R  H17  H  HCH2  0   0.214  -1.1360  16.3538  16.0653
 F4R  H18  H  HCH2  0   0.205   0.2393  15.7267  15.1864
 F4R  H19  H  HCH2  0   0.213   0.4308  18.1550  15.6771
 F4R  H20  H  HCH2  0   0.205   0.3507  17.8382  17.3950
 F4R  H21  H  HCH2  0   0.211   2.4939  16.5714  17.2789
 F4R  H22  H  HCH2  0   0.204   2.5435  16.7911  15.5444
 F4R  H23  H  HCH2  0   0.208   2.6881  19.2620  15.8581
 F4R  H24  H  HCH2  0   0.208   2.5832  19.0571  17.5911
 F4R  H25  H  HCH3  0   0.224   4.9592  19.3641  16.8841
 F4R  H26  H  HCH3  0   0.214   4.7358  17.7630  17.5820
 F4R  H27  H  HCH3  0   0.214   4.8430  17.9532  15.8355
 F4R  H2   H  HNH1  0   0.408  -1.7476  10.4294  22.9196

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
 F4R  C26  C27  single  1.526  0.020  1.526
 F4R  C26  C25  single  1.524  0.020  1.524
 F4R  C37  C27  single  1.525  0.020  1.525
 F4R  C37  C38  single  1.523  0.020  1.523
 F4R  C25  C24  single  1.523  0.020  1.523
 F4R  C24  C23  single  1.524  0.020  1.524
 F4R  C38  C39  single  1.522  0.020  1.522
 F4R  C22  C23  single  1.524  0.020  1.524
 F4R  C22  C21  single  1.526  0.020  1.526
 F4R  C21  C20  single  1.524  0.020  1.524
 F4R  C20  C19  single  1.523  0.020  1.523
 F4R  C19  N4   single  1.452  0.020  1.452
 F4R  N4   C18  single  1.313  0.020  1.313
 F4R  C18  S1   double  1.657  0.020  1.657
 F4R  C18  H1   single  0.930  0.020  1.080
 F4R  C19  H3   single  0.970  0.020  1.090
 F4R  C19  H4   single  0.970  0.020  1.090
 F4R  C20  H5   single  0.970  0.020  1.090
 F4R  C20  H6   single  0.970  0.020  1.090
 F4R  C21  H7   single  0.970  0.020  1.090
 F4R  C21  H8   single  0.970  0.020  1.090
 F4R  C22  H9   single  0.970  0.020  1.090
 F4R  C22  H10  single  0.970  0.020  1.090
 F4R  C23  H11  single  0.970  0.020  1.090
 F4R  C23  H12  single  0.970  0.020  1.090
 F4R  C24  H13  single  0.970  0.020  1.090
 F4R  C24  H14  single  0.970  0.020  1.090
 F4R  C25  H15  single  0.970  0.020  1.090
 F4R  C25  H16  single  0.970  0.020  1.090
 F4R  C26  H17  single  0.970  0.020  1.090
 F4R  C26  H18  single  0.970  0.020  1.090
 F4R  C27  H19  single  0.970  0.020  1.090
 F4R  C27  H20  single  0.970  0.020  1.090
 F4R  C37  H21  single  0.970  0.020  1.090
 F4R  C37  H22  single  0.970  0.020  1.090
 F4R  C38  H23  single  0.970  0.020  1.090
 F4R  C38  H24  single  0.970  0.020  1.090
 F4R  C39  H25  single  0.970  0.020  1.090
 F4R  C39  H26  single  0.970  0.020  1.090
 F4R  C39  H27  single  0.970  0.020  1.090
 F4R  N4   H2   single  0.860  0.020  1.020

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
 F4R  H1   C18  N4   113.14  3.000
 F4R  H1   C18  S1   120.55  3.000
 F4R  N4   C18  S1   126.31  3.000
 F4R  H2   N4   C19  117.25  3.000
 F4R  H2   N4   C18  117.63  3.000
 F4R  C19  N4   C18  125.04  3.000
 F4R  H4   C19  H3   107.21  3.000
 F4R  H4   C19  C20  110.26  3.000
 F4R  H3   C19  C20  110.50  3.000
 F4R  H4   C19  N4   108.30  3.000
 F4R  H3   C19  N4   107.98  3.000
 F4R  C20  C19  N4   112.43  3.000
 F4R  H6   C20  H5   106.74  3.000
 F4R  H6   C20  C21  109.64  3.000
 F4R  H5   C20  C21  110.68  3.000
 F4R  H6   C20  C19  109.10  3.000
 F4R  H5   C20  C19  109.08  3.000
 F4R  C21  C20  C19  111.48  3.000
 F4R  H8   C21  H7   106.10  3.000
 F4R  H8   C21  C22  109.41  3.000
 F4R  H7   C21  C22  108.93  3.000
 F4R  H8   C21  C20  109.64  3.000
 F4R  H7   C21  C20  108.64  3.000
 F4R  C22  C21  C20  113.82  3.000
 F4R  H10  C22  H9   105.94  3.000
 F4R  H10  C22  C23  108.63  3.000
 F4R  H9   C22  C23  109.66  3.000
 F4R  H10  C22  C21  108.69  3.000
 F4R  H9   C22  C21  109.25  3.000
 F4R  C23  C22  C21  114.34  3.000
 F4R  H12  C23  H11  106.01  3.000
 F4R  H12  C23  C24  108.90  3.000
 F4R  H11  C23  C24  109.24  3.000
 F4R  H12  C23  C22  110.42  3.000
 F4R  H11  C23  C22  109.05  3.000
 F4R  C24  C23  C22  112.97  3.000
 F4R  H14  C24  H13  105.97  3.000
 F4R  H14  C24  C25  109.29  3.000
 F4R  H13  C24  C25  109.57  3.000
 F4R  H14  C24  C23  109.31  3.000
 F4R  H13  C24  C23  109.34  3.000
 F4R  C25  C24  C23  113.10  3.000
 F4R  H16  C25  H15  106.00  3.000
 F4R  H16  C25  C26  109.27  3.000
 F4R  H15  C25  C26  110.00  3.000
 F4R  H16  C25  C24  109.45  3.000
 F4R  H15  C25  C24  108.77  3.000
 F4R  C26  C25  C24  113.11  3.000
 F4R  H18  C26  H17  105.91  3.000
 F4R  H18  C26  C27  109.33  3.000
 F4R  H17  C26  C27  108.88  3.000
 F4R  H18  C26  C25  109.24  3.000
 F4R  H17  C26  C25  108.82  3.000
 F4R  C27  C26  C25  114.32  3.000
 F4R  H20  C27  H19  105.93  3.000
 F4R  H20  C27  C37  109.19  3.000
 F4R  H19  C27  C37  108.77  3.000
 F4R  H20  C27  C26  109.40  3.000
 F4R  H19  C27  C26  108.87  3.000
 F4R  C37  C27  C26  114.33  3.000
 F4R  H22  C37  H21  105.97  3.000
 F4R  H22  C37  C38  109.37  3.000
 F4R  H21  C37  C38  108.81  3.000
 F4R  H22  C37  C27  109.29  3.000
 F4R  H21  C37  C27  110.02  3.000
 F4R  C38  C37  C27  113.13  3.000
 F4R  H24  C38  H23  106.00  3.000
 F4R  H24  C38  C39  109.47  3.000
 F4R  H23  C38  C39  109.62  3.000
 F4R  H24  C38  C37  109.24  3.000
 F4R  H23  C38  C37  109.44  3.000
 F4R  C39  C38  C37  112.83  3.000
 F4R  H27  C39  H26  107.44  3.000
 F4R  H27  C39  H25  107.66  3.000
 F4R  H26  C39  H25  107.58  3.000
 F4R  H27  C39  C38  111.17  3.000
 F4R  H26  C39  C38  111.14  3.000
 F4R  H25  C39  C38  111.65  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
 F4R  Var_01  C20  C19  N4   C18   107.99  30.0  1
 F4R  Var_02  C19  N4   C18  S1   -177.81  30.0  2
 F4R  Var_03  C21  C20  C19  N4    179.84  30.0  1
 F4R  Var_04  C22  C21  C20  C19   178.67  30.0  1
 F4R  Var_05  C23  C22  C21  C20    70.08  30.0  1
 F4R  Var_06  C24  C23  C22  C21   178.53  30.0  3
 F4R  Var_07  C25  C24  C23  C22  -178.06  30.0  1
 F4R  Var_08  C26  C25  C24  C23   179.73  30.0  1
 F4R  Var_09  C27  C26  C25  C24   177.19  30.0  1
 F4R  Var_10  C37  C27  C26  C25    63.14  30.0  3
 F4R  Var_11  C38  C37  C27  C26   176.41  30.0  1
 F4R  Var_12  C39  C38  C37  C27   178.34  30.0  3
 F4R  Var_13  H25  C39  C38  C37   179.70  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
 F4R  plan-1  C18  0.020
 F4R  plan-1  S1   0.020
 F4R  plan-1  N4   0.020
 F4R  plan-1  H1   0.020

