# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:24:56 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N'-(4-chlorophenyl)-N,N-dimethylsulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)Nc1ccc(Cl)cc1
#
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
 Y4L  Y4L  'N'-(4-chlorophenyl)-N,N-dimethylsulfuric diamide'  ligand  25  14  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Y4L
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
 Y4L  CL    CL  CL    0  -0.125  -4.4218  -0.6297  -0.1922
 Y4L  C5    C   CR6   0  -0.042  -2.7839  -0.1096   0.0245
 Y4L  C4    C   CR16  0  -0.208  -2.1355  -0.3734   1.2206
 Y4L  C3    C   CR16  0  -0.299  -0.8213   0.0334   1.3814
 Y4L  C6    C   CR16  0  -0.210  -2.1428   0.5737  -0.9969
 Y4L  C7    C   CR16  0  -0.261  -0.8356   0.9975  -0.8212
 Y4L  C2    C   CR6   0   0.288  -0.1625   0.7167   0.3638
 Y4L  N1    N   NC1   0  -0.824   1.1682   1.1571   0.5542
 Y4L  S     S   S     0   1.494   2.4110   0.5019  -0.3541
 Y4L  O     O   OS    0  -0.643   2.1096   0.7591  -1.7459
 Y4L  O1    O   OS    0  -0.656   3.6094   1.0470   0.2484
 Y4L  N     N   N     0  -0.554   2.4472  -1.1314  -0.1608
 Y4L  C1    C   CH3   0  -0.523   1.5381  -1.9585  -0.9475
 Y4L  C     C   CH3   0  -0.539   2.6928  -1.6181   1.1908
 Y4L  H4    H   HCR6  0   0.287  -2.6401  -0.8998   2.0190
 Y4L  H6    H   HCR6  0   0.286  -2.6593   0.7932  -1.9213
 Y4L  H3    H   HCR6  0   0.279  -0.3104  -0.1833   2.3114
 Y4L  H7    H   HCR6  0   0.282  -0.3510   1.5573  -1.6075
 Y4L  H1    H   HNC1  0   0.423   1.4379   1.2601   1.5267
 Y4L  H11C  H   HCH3  0   0.264   1.9594  -2.9621  -0.9847
 Y4L  H12C  H   HCH3  0   0.237   0.5380  -2.0216  -0.5126
 Y4L  H13C  H   HCH3  0   0.269   1.4617  -1.5912  -1.9659
 Y4L  HC1   H   HCH3  0   0.269   3.4843  -1.0498   1.6719
 Y4L  HC2   H   HCH3  0   0.238   1.7976  -1.5893   1.8183
 Y4L  HC3   H   HCH3  0   0.271   3.0242  -2.6524   1.1191

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
 Y4L  CL  C5    single    1.732  0.020  1.732
 Y4L  C5  C4    aromatic  1.386  0.020  1.386
 Y4L  C5  C6    aromatic  1.386  0.020  1.386
 Y4L  C4  C3    aromatic  1.385  0.020  1.385
 Y4L  C3  C2    aromatic  1.391  0.020  1.391
 Y4L  C6  C7    aromatic  1.385  0.020  1.385
 Y4L  C7  C2    aromatic  1.391  0.020  1.391
 Y4L  C2  N1    single    1.415  0.020  1.415
 Y4L  N1  S     single    1.673  0.020  1.673
 Y4L  S   O     double    1.447  0.020  1.447
 Y4L  S   O1    double    1.448  0.020  1.448
 Y4L  S   N     single    1.645  0.020  1.645
 Y4L  N   C1    single    1.459  0.020  1.459
 Y4L  N   C     single    1.457  0.020  1.457
 Y4L  C4  H4    single    0.930  0.020  1.080
 Y4L  C6  H6    single    0.930  0.020  1.080
 Y4L  C3  H3    single    0.930  0.020  1.080
 Y4L  C7  H7    single    0.930  0.020  1.080
 Y4L  N1  H1    single    0.890  0.020  1.040
 Y4L  C1  H11C  single    0.970  0.020  1.090
 Y4L  C1  H12C  single    0.970  0.020  1.090
 Y4L  C1  H13C  single    0.970  0.020  1.090
 Y4L  C   HC1   single    0.970  0.020  1.090
 Y4L  C   HC2   single    0.970  0.020  1.090
 Y4L  C   HC3   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
 Y4L  C6    C5  C4    120.89  3.000
 Y4L  C6    C5  CL    119.55  3.000
 Y4L  C4    C5  CL    119.55  3.000
 Y4L  H4    C4  C3    120.00  3.000
 Y4L  H4    C4  C5    120.77  3.000
 Y4L  C3    C4  C5    119.22  3.000
 Y4L  H3    C3  C2    120.19  3.000
 Y4L  H3    C3  C4    119.24  3.000
 Y4L  C2    C3  C4    120.56  3.000
 Y4L  H6    C6  C7    119.79  3.000
 Y4L  H6    C6  C5    120.60  3.000
 Y4L  C7    C6  C5    119.59  3.000
 Y4L  H7    C7  C2    120.50  3.000
 Y4L  H7    C7  C6    119.31  3.000
 Y4L  C2    C7  C6    120.18  3.000
 Y4L  N1    C2  C7    120.45  3.000
 Y4L  N1    C2  C3    119.98  3.000
 Y4L  C7    C2  C3    119.53  3.000
 Y4L  H1    N1  S     111.27  3.000
 Y4L  H1    N1  C2    114.25  3.000
 Y4L  S     N1  C2    120.25  3.000
 Y4L  N     S   O1    107.86  3.000
 Y4L  N     S   O     107.10  3.000
 Y4L  O1    S   O     120.38  3.000
 Y4L  N     S   N1    109.96  3.000
 Y4L  O1    S   N1    103.97  3.000
 Y4L  O     S   N1    107.33  3.000
 Y4L  C     N   C1    114.56  3.000
 Y4L  C     N   S     116.38  3.000
 Y4L  C1    N   S     119.05  3.000
 Y4L  H13C  C1  H12C  109.19  3.000
 Y4L  H13C  C1  H11C  107.88  3.000
 Y4L  H12C  C1  H11C  108.33  3.000
 Y4L  H13C  C1  N     110.97  3.000
 Y4L  H12C  C1  N     112.86  3.000
 Y4L  H11C  C1  N     107.44  3.000
 Y4L  HC3   C   HC2   108.18  3.000
 Y4L  HC3   C   HC1   107.72  3.000
 Y4L  HC2   C   HC1   109.17  3.000
 Y4L  HC3   C   N     107.92  3.000
 Y4L  HC2   C   N     112.67  3.000
 Y4L  HC1   C   N     111.02  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
 Y4L  CONST_01  C2    C3  C4  C5    0.00   0.0  0
 Y4L  CONST_02  C2    C7  C6  C5    0.00   0.0  0
 Y4L  CONST_03  C7    C6  C5  C4    0.00   0.0  0
 Y4L  CONST_04  C7    C2  C3  C4    0.00   0.0  0
 Y4L  CONST_05  C6    C5  C4  C3    0.00   0.0  0
 Y4L  CONST_06  C6    C7  C2  C3    0.00   0.0  0
 Y4L  CONST_07  C3    C4  C5  CL  180.00   0.0  0
 Y4L  CONST_08  C7    C6  C5  CL  180.00   0.0  0
 Y4L  CONST_09  N1    C2  C3  C4  180.00   0.0  0
 Y4L  CONST_10  N1    C2  C7  C6  180.00   0.0  0
 Y4L  CONST_11  H3    C3  C4  C5  180.00   0.0  0
 Y4L  CONST_12  H7    C7  C6  C5  180.00   0.0  0
 Y4L  CONST_13  H6    C6  C5  C4  180.00   0.0  0
 Y4L  CONST_14  H4    C4  C5  C6  180.00   0.0  0
 Y4L  Var_01    O     S   N1  C2   59.37  30.0  3
 Y4L  Var_02    C1    N   S   N1   82.03  30.0  3
 Y4L  Var_03    H11C  C1  N   S   158.11  30.0  3
 Y4L  Var_04    HC1   C   N   S   -43.12  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
 Y4L  plan-1  CL  0.020
 Y4L  plan-1  C5  0.020
 Y4L  plan-1  C4  0.020
 Y4L  plan-1  C3  0.020
 Y4L  plan-1  C6  0.020
 Y4L  plan-1  C7  0.020
 Y4L  plan-1  C2  0.020
 Y4L  plan-1  N1  0.020
 Y4L  plan-1  H4  0.020
 Y4L  plan-1  H6  0.020
 Y4L  plan-1  H3  0.020
 Y4L  plan-1  H7  0.020
 Y4L  plan-2  C2  0.020
 Y4L  plan-2  N1  0.020
 Y4L  plan-2  S   0.020
 Y4L  plan-2  H1  0.020

