# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:25:36 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
#
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
 GEH  GEH  2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide  ligand  33  17  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GEH
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
 GEH  C02  C   CR6   0  -0.066  -3.4341   1.1022   0.1412
 GEH  C03  C   CR16  0  -0.204  -2.1309   1.2497   0.5784
 GEH  O06  O   O2    0  -0.483  -0.8604  -2.0931  -0.3067
 GEH  C07  C   CT    0   0.087   0.4824  -2.1764   0.1504
 GEH  C08  C   C     0   0.525   1.3139  -1.0831  -0.5519
 GEH  C11  C   CH2   0  -0.587   4.0348   1.0604   0.6722
 GEH  O13  O   O     0  -0.473   1.0250  -0.7180  -1.6786
 GEH  C14  C   CH3   0  -0.704   0.5412  -2.1853   1.6766
 GEH  C04  C   CR16  0  -0.363  -1.2285   0.2013   0.4505
 GEH  C05  C   CR6   0   0.405  -1.6315  -1.0038  -0.1203
 GEH  C10  C   CH2   0  -0.244   3.3223   0.3150  -0.4438
 GEH  C15  C   CH3   0  -0.660   0.9904  -3.5163  -0.3815
 GEH  C16  C   CR16  0  -0.360  -2.9521  -1.1355  -0.5549
 GEH  C17  C   CR16  0  -0.197  -3.8502  -0.0922  -0.4288
 GEH  N09  N   NH1   0  -0.644   2.3737  -0.6192   0.1255
 GEH  S12  S   S2    0  -0.245   5.2128   2.2290  -0.0800
 GEH  CL1  CL  CL    0  -0.140  -4.5550   2.4170   0.3041
 GEH  H1   H   HCR6  0   0.282  -1.8006   2.1787   1.0226
 GEH  H2   H   HCH2  0   0.279   3.3142   1.6022   1.2843
 GEH  H3   H   HCH2  0   0.279   4.5806   0.3636   1.3092
 GEH  H4   H   HCH3  0   0.268  -0.1404  -2.9494   2.0503
 GEH  H5   H   HCH3  0   0.249   1.5352  -2.4590   2.0314
 GEH  H6   H   HCH3  0   0.259   0.2705  -1.2379   2.1390
 GEH  H7   H   HCR6  0   0.279  -0.2227   0.3686   0.8081
 GEH  H8   H   HCH2  0   0.258   2.7858   1.0181  -1.0808
 GEH  H9   H   HCH2  0   0.252   4.0503  -0.2080  -1.0708
 GEH  H10  H   HCH3  0   0.254   0.8863  -3.5777  -1.4645
 GEH  H11  H   HCH3  0   0.242   2.0424  -3.6478  -0.1310
 GEH  H12  H   HCH3  0   0.254   0.4318  -4.3357   0.0718
 GEH  H13  H   HCR6  0   0.274  -3.2748  -2.0684  -0.9993
 GEH  H14  H   HCR6  0   0.280  -4.8680  -0.2149  -0.7735
 GEH  H15  H   HNH1  0   0.411   2.6014  -1.0177   1.0223
 GEH  H16  H   HSH1  0   0.232   5.7859   2.6400   1.0554

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
 GEH  C10  C11  single    1.520  0.020  1.520
 GEH  C10  N09  single    1.448  0.020  1.448
 GEH  C11  S12  single    1.822  0.020  1.822
 GEH  N09  C08  single    1.341  0.020  1.341
 GEH  O13  C08  double    1.219  0.020  1.219
 GEH  C08  C07  single    1.543  0.020  1.543
 GEH  C14  C07  single    1.527  0.020  1.527
 GEH  C07  O06  single    1.421  0.020  1.421
 GEH  C07  C15  single    1.528  0.020  1.528
 GEH  O06  C05  single    1.348  0.020  1.348
 GEH  C05  C16  aromatic  1.397  0.020  1.397
 GEH  C05  C04  aromatic  1.393  0.020  1.393
 GEH  C16  C17  aromatic  1.382  0.020  1.382
 GEH  C04  C03  aromatic  1.389  0.020  1.389
 GEH  C17  C02  aromatic  1.387  0.020  1.387
 GEH  C03  C02  aromatic  1.382  0.020  1.382
 GEH  C02  CL1  single    1.735  0.020  1.735
 GEH  C03  H1   single    0.930  0.020  1.080
 GEH  C11  H2   single    0.970  0.020  1.090
 GEH  C11  H3   single    0.970  0.020  1.090
 GEH  C14  H4   single    0.970  0.020  1.090
 GEH  C14  H5   single    0.970  0.020  1.090
 GEH  C14  H6   single    0.970  0.020  1.090
 GEH  C04  H7   single    0.930  0.020  1.080
 GEH  C10  H8   single    0.970  0.020  1.090
 GEH  C10  H9   single    0.970  0.020  1.090
 GEH  C15  H10  single    0.970  0.020  1.090
 GEH  C15  H11  single    0.970  0.020  1.090
 GEH  C15  H12  single    0.970  0.020  1.090
 GEH  C16  H13  single    0.930  0.020  1.080
 GEH  C17  H14  single    0.930  0.020  1.080
 GEH  N09  H15  single    0.860  0.020  1.020
 GEH  S12  H16  single    1.200  0.020  1.300

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
 GEH  CL1  C02  C17  119.81  3.000
 GEH  CL1  C02  C03  119.89  3.000
 GEH  C17  C02  C03  120.30  3.000
 GEH  H1   C03  C04  119.19  3.000
 GEH  H1   C03  C02  120.63  3.000
 GEH  C04  C03  C02  120.18  3.000
 GEH  C05  O06  C07  122.93  3.000
 GEH  C15  C07  C14  109.26  3.000
 GEH  C15  C07  C08  106.48  3.000
 GEH  C14  C07  C08  115.99  3.000
 GEH  C15  C07  O06  104.69  3.000
 GEH  C14  C07  O06  110.99  3.000
 GEH  C08  C07  O06  108.75  3.000
 GEH  N09  C08  O13  123.42  3.000
 GEH  O13  C08  C07  120.34  3.000
 GEH  N09  C08  C07  116.19  3.000
 GEH  H3   C11  H2   108.70  3.000
 GEH  H3   C11  S12  109.12  3.000
 GEH  H2   C11  S12  109.91  3.000
 GEH  H3   C11  C10  110.50  3.000
 GEH  H2   C11  C10  110.27  3.000
 GEH  S12  C11  C10  108.34  3.000
 GEH  H6   C14  H5   107.88  3.000
 GEH  H6   C14  H4   108.00  3.000
 GEH  H5   C14  H4   106.41  3.000
 GEH  H6   C14  C07  114.20  3.000
 GEH  H5   C14  C07  111.21  3.000
 GEH  H4   C14  C07  108.82  3.000
 GEH  H7   C04  C05  122.60  3.000
 GEH  H7   C04  C03  117.22  3.000
 GEH  C05  C04  C03  120.18  3.000
 GEH  C16  C05  C04  118.86  3.000
 GEH  C04  C05  O06  126.19  3.000
 GEH  C16  C05  O06  114.95  3.000
 GEH  H9   C10  H8   107.52  3.000
 GEH  H9   C10  N09  110.66  3.000
 GEH  H8   C10  N09  108.88  3.000
 GEH  H9   C10  C11  110.09  3.000
 GEH  H8   C10  C11  110.10  3.000
 GEH  N09  C10  C11  109.57  3.000
 GEH  H12  C15  H11  107.96  3.000
 GEH  H12  C15  H10  108.78  3.000
 GEH  H11  C15  H10  108.30  3.000
 GEH  H12  C15  C07  110.11  3.000
 GEH  H11  C15  C07  110.29  3.000
 GEH  H10  C15  C07  111.31  3.000
 GEH  H13  C16  C17  119.62  3.000
 GEH  H13  C16  C05  119.40  3.000
 GEH  C17  C16  C05  120.99  3.000
 GEH  H14  C17  C16  119.78  3.000
 GEH  H14  C17  C02  120.72  3.000
 GEH  C16  C17  C02  119.50  3.000
 GEH  H15  N09  C10  117.20  3.000
 GEH  H15  N09  C08  119.45  3.000
 GEH  C10  N09  C08  122.85  3.000
 GEH  H16  S12  C11   97.11  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
 GEH  CONST_01  C05  C16  C17  C02     0.00   0.0  0
 GEH  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 GEH  CONST_03  C16  C05  C04  C03     0.00   0.0  0
 GEH  CONST_04  C16  C17  C02  C03     0.00   0.0  0
 GEH  CONST_05  C17  C16  C05  C04     0.00   0.0  0
 GEH  CONST_06  C17  C02  C03  C04     0.00   0.0  0
 GEH  CONST_07  O06  C05  C04  C03   180.00   0.0  0
 GEH  CONST_08  C17  C16  C05  O06   180.00   0.0  0
 GEH  CONST_09  CL1  C02  C03  C04   180.00   0.0  0
 GEH  CONST_10  CL1  C02  C17  C16   180.00   0.0  0
 GEH  CONST_11  H13  C16  C17  C02   180.00   0.0  0
 GEH  CONST_12  H7   C04  C03  C02   180.00   0.0  0
 GEH  CONST_13  H14  C17  C02  C03   180.00   0.0  0
 GEH  CONST_14  H1   C03  C04  C05   180.00   0.0  0
 GEH  CONST_15  C10  N09  C08  C07   180.00   0.0  0
 GEH  CONST_16  C10  N09  C08  O13     0.00   0.0  0
 GEH  CONST_17  H15  N09  C08  C07     0.00   0.0  0
 GEH  Var_01    C16  C05  O06  C07  -175.78  30.0  2
 GEH  Var_02    C15  C07  O06  C05  -175.24  30.0  3
 GEH  Var_03    N09  C08  C07  O06   151.60  30.0  1
 GEH  Var_04    C11  C10  N09  C08   157.23  30.0  2
 GEH  Var_05    S12  C11  C10  N09  -179.77  30.0  3
 GEH  Var_06    H4   C14  C07  O06    51.09  30.0  3
 GEH  Var_07    H10  C15  C07  O06    56.39  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
 GEH  plan-1  C02  0.020
 GEH  plan-1  C03  0.020
 GEH  plan-1  O06  0.020
 GEH  plan-1  C04  0.020
 GEH  plan-1  C05  0.020
 GEH  plan-1  C16  0.020
 GEH  plan-1  C17  0.020
 GEH  plan-1  CL1  0.020
 GEH  plan-1  H1   0.020
 GEH  plan-1  H7   0.020
 GEH  plan-1  H13  0.020
 GEH  plan-1  H14  0.020
 GEH  plan-2  C07  0.020
 GEH  plan-2  C08  0.020
 GEH  plan-2  O13  0.020
 GEH  plan-2  C10  0.020
 GEH  plan-2  N09  0.020
 GEH  plan-2  H15  0.020

