# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:02:09 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
#
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
 GE8  GE8  2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide  ligand  36  18  .  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_GE8
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
 GE8  C12  C   CR6   0   0.404  -2.1909   0.9510  -0.0836
 GE8  C13  C   CR16  0  -0.364  -1.7372  -0.2798   0.3850
 GE8  C14  C   CR16  0  -0.204  -2.6047  -1.3625   0.4565
 GE8  C15  C   CR6   0  -0.065  -3.9232  -1.2238   0.0649
 GE8  C17  C   CR16  0  -0.197  -4.3898  -0.0038  -0.4028
 GE8  C18  C   CR16  0  -0.360  -3.5265   1.0734  -0.4731
 GE8  C10  C   CH3   0  -0.661   0.3549   3.5492  -0.2340
 GE8  C02  C   CH2   0  -0.553   4.9658  -1.3783  -0.4417
 GE8  C03  C   CH2   0  -0.476   3.9630  -0.4824   0.2679
 GE8  C04  C   CH2   0  -0.234   2.7428  -0.2487  -0.6096
 GE8  C06  C   C     0   0.523   0.7397   1.1457  -0.5698
 GE8  C08  C   CT    0   0.096  -0.1045   2.1644   0.2220
 GE8  C09  C   CH3   0  -0.712  -0.0096   2.0762   1.7430
 GE8  N05  N   NH1   0  -0.650   1.8022   0.6294   0.0581
 GE8  O07  O   O     0  -0.480   0.4662   0.8916  -1.7315
 GE8  O11  O   O2    0  -0.484  -1.4560   2.0732  -0.2102
 GE8  S01  S   S2    0  -0.251   6.4146  -1.6173   0.6382
 GE8  CL   CL  CL    0  -0.140  -5.0004  -2.5812   0.1580
 GE8  H1   H   HCR6  0   0.281  -0.7178  -0.4416   0.7047
 GE8  H2   H   HCR6  0   0.283  -2.2355  -2.3110   0.8217
 GE8  H3   H   HCR6  0   0.280  -5.4202   0.1129  -0.7105
 GE8  H4   H   HCR6  0   0.274  -3.8879   2.0261  -0.8385
 GE8  H5   H   HCH3  0   0.253   0.2314   3.6714  -1.3095
 GE8  H6   H   HCH3  0   0.253  -0.2199   4.3236   0.2748
 GE8  H7   H   HCH3  0   0.243   1.4066   3.6959   0.0094
 GE8  H8   H   HCH2  0   0.270   4.5185  -2.3467  -0.6666
 GE8  H9   H   HCH2  0   0.269   5.2847  -0.9228  -1.3790
 GE8  H10  H   HCH2  0   0.251   3.6582  -0.9450   1.2107
 GE8  H11  H   HCH2  0   0.251   4.4290   0.4761   0.5118
 GE8  H12  H   HCH2  0   0.242   3.0452   0.2024  -1.5572
 GE8  H13  H   HCH2  0   0.241   2.2651  -1.2037  -0.8470
 GE8  H14  H   HCH3  0   0.250   0.9882   2.3464   2.0899
 GE8  H15  H   HCH3  0   0.269  -0.6968   2.7995   2.1820
 GE8  H16  H   HCH3  0   0.260  -0.2528   1.0956   2.1490
 GE8  H17  H   HNH1  0   0.414   1.9602   0.8331   1.0311
 GE8  H18  H   HSH1  0   0.225   7.1153  -2.4145  -0.1750

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
 GE8  C09  C08  single    1.527  0.020  1.527
 GE8  N05  C04  single    1.450  0.020  1.450
 GE8  N05  C06  single    1.338  0.020  1.338
 GE8  C04  C03  single    1.521  0.020  1.521
 GE8  O11  C08  single    1.422  0.020  1.422
 GE8  O11  C12  single    1.347  0.020  1.347
 GE8  C02  C03  single    1.520  0.020  1.520
 GE8  C02  S01  single    1.823  0.020  1.823
 GE8  C08  C06  single    1.542  0.020  1.542
 GE8  C08  C10  single    1.529  0.020  1.529
 GE8  C06  O07  double    1.220  0.020  1.220
 GE8  C13  C12  aromatic  1.393  0.020  1.393
 GE8  C13  C14  aromatic  1.389  0.020  1.389
 GE8  C12  C18  aromatic  1.397  0.020  1.397
 GE8  C14  C15  aromatic  1.382  0.020  1.382
 GE8  C18  C17  aromatic  1.382  0.020  1.382
 GE8  C15  C17  aromatic  1.387  0.020  1.387
 GE8  C15  CL   single    1.735  0.020  1.735
 GE8  C13  H1   single    0.930  0.020  1.080
 GE8  C14  H2   single    0.930  0.020  1.080
 GE8  C17  H3   single    0.930  0.020  1.080
 GE8  C18  H4   single    0.930  0.020  1.080
 GE8  C10  H5   single    0.970  0.020  1.090
 GE8  C10  H6   single    0.970  0.020  1.090
 GE8  C10  H7   single    0.970  0.020  1.090
 GE8  C02  H8   single    0.970  0.020  1.090
 GE8  C02  H9   single    0.970  0.020  1.090
 GE8  C03  H10  single    0.970  0.020  1.090
 GE8  C03  H11  single    0.970  0.020  1.090
 GE8  C04  H12  single    0.970  0.020  1.090
 GE8  C04  H13  single    0.970  0.020  1.090
 GE8  C09  H14  single    0.970  0.020  1.090
 GE8  C09  H15  single    0.970  0.020  1.090
 GE8  C09  H16  single    0.970  0.020  1.090
 GE8  N05  H17  single    0.860  0.020  1.020
 GE8  S01  H18  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
 GE8  O11  C12  C18  114.99  3.000
 GE8  C18  C12  C13  118.87  3.000
 GE8  O11  C12  C13  126.15  3.000
 GE8  H1   C13  C14  117.21  3.000
 GE8  H1   C13  C12  122.63  3.000
 GE8  C14  C13  C12  120.17  3.000
 GE8  H2   C14  C15  120.62  3.000
 GE8  H2   C14  C13  119.19  3.000
 GE8  C15  C14  C13  120.19  3.000
 GE8  CL   C15  C17  119.81  3.000
 GE8  CL   C15  C14  119.89  3.000
 GE8  C17  C15  C14  120.30  3.000
 GE8  H3   C17  C18  119.77  3.000
 GE8  H3   C17  C15  120.74  3.000
 GE8  C18  C17  C15  119.49  3.000
 GE8  H4   C18  C17  119.63  3.000
 GE8  H4   C18  C12  119.38  3.000
 GE8  C17  C18  C12  120.99  3.000
 GE8  H7   C10  H6   108.00  3.000
 GE8  H7   C10  H5   108.35  3.000
 GE8  H6   C10  H5   108.73  3.000
 GE8  H7   C10  C08  110.21  3.000
 GE8  H6   C10  C08  110.23  3.000
 GE8  H5   C10  C08  111.22  3.000
 GE8  H9   C02  H8   108.30  3.000
 GE8  H9   C02  S01  109.37  3.000
 GE8  H8   C02  S01  109.38  3.000
 GE8  H9   C02  C03  110.37  3.000
 GE8  H8   C02  C03  110.43  3.000
 GE8  S01  C02  C03  108.96  3.000
 GE8  H11  C03  H10  107.30  3.000
 GE8  H11  C03  C04  109.63  3.000
 GE8  H10  C03  C04  109.80  3.000
 GE8  H11  C03  C02  109.86  3.000
 GE8  H10  C03  C02  109.69  3.000
 GE8  C04  C03  C02  110.51  3.000
 GE8  H13  C04  H12  107.05  3.000
 GE8  H13  C04  N05  110.21  3.000
 GE8  H12  C04  N05  109.21  3.000
 GE8  H13  C04  C03  109.96  3.000
 GE8  H12  C04  C03  109.99  3.000
 GE8  N05  C04  C03  110.36  3.000
 GE8  O07  C06  N05  122.99  3.000
 GE8  O07  C06  C08  120.25  3.000
 GE8  N05  C06  C08  116.67  3.000
 GE8  O11  C08  C09  110.99  3.000
 GE8  O11  C08  C06  108.78  3.000
 GE8  C09  C08  C06  116.07  3.000
 GE8  C06  C08  C10  106.31  3.000
 GE8  O11  C08  C10  104.66  3.000
 GE8  C09  C08  C10  109.32  3.000
 GE8  H16  C09  H15  107.86  3.000
 GE8  H16  C09  H14  107.99  3.000
 GE8  H15  C09  H14  106.52  3.000
 GE8  H16  C09  C08  114.18  3.000
 GE8  H15  C09  C08  108.89  3.000
 GE8  H14  C09  C08  111.07  3.000
 GE8  H17  N05  C06  120.02  3.000
 GE8  H17  N05  C04  117.77  3.000
 GE8  C06  N05  C04  122.20  3.000
 GE8  C08  O11  C12  122.91  3.000
 GE8  H18  S01  C02   97.72  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
 GE8  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 GE8  CONST_02  C15  C17  C18  C12     0.00   0.0  0
 GE8  CONST_03  C17  C18  C12  C13     0.00   0.0  0
 GE8  CONST_04  C17  C15  C14  C13     0.00   0.0  0
 GE8  CONST_05  C18  C12  C13  C14     0.00   0.0  0
 GE8  CONST_06  C18  C17  C15  C14     0.00   0.0  0
 GE8  CONST_07  CL   C15  C14  C13   180.00   0.0  0
 GE8  CONST_08  O11  C12  C13  C14   180.00   0.0  0
 GE8  CONST_09  O11  C12  C18  C17   180.00   0.0  0
 GE8  CONST_10  CL   C15  C17  C18   180.00   0.0  0
 GE8  CONST_11  H2   C14  C13  C12   180.00   0.0  0
 GE8  CONST_12  H3   C17  C18  C12   180.00   0.0  0
 GE8  CONST_13  H4   C18  C12  C13   180.00   0.0  0
 GE8  CONST_14  H1   C13  C14  C15   180.00   0.0  0
 GE8  CONST_15  C08  C06  N05  C04   180.00   0.0  0
 GE8  CONST_16  O07  C06  N05  C04     0.00   0.0  0
 GE8  CONST_17  H17  N05  C06  C08     0.00   0.0  0
 GE8  Var_01    C09  C08  O11  C12   -67.30  30.0  3
 GE8  Var_02    N05  C06  C08  C10    98.37  30.0  3
 GE8  Var_03    N05  C04  C03  C02  -178.75  30.0  2
 GE8  Var_04    C06  N05  C04  C03   170.23  30.0  1
 GE8  Var_05    S01  C02  C03  C04   179.47  30.0  1
 GE8  Var_06    H14  C09  C08  C10   -53.52  30.0  3
 GE8  Var_07    H5   C10  C08  C06    58.13  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
 GE8  plan-1  C12  0.020
 GE8  plan-1  C13  0.020
 GE8  plan-1  C14  0.020
 GE8  plan-1  C15  0.020
 GE8  plan-1  C17  0.020
 GE8  plan-1  C18  0.020
 GE8  plan-1  O11  0.020
 GE8  plan-1  CL   0.020
 GE8  plan-1  H1   0.020
 GE8  plan-1  H2   0.020
 GE8  plan-1  H3   0.020
 GE8  plan-1  H4   0.020
 GE8  plan-2  C04  0.020
 GE8  plan-2  C06  0.020
 GE8  plan-2  C08  0.020
 GE8  plan-2  N05  0.020
 GE8  plan-2  O07  0.020
 GE8  plan-2  H17  0.020

