# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:15:19 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCCNC(=O)Cc1ccc(Cl)c(Cl)c1
#
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
 GF8  GF8  2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide  ligand  26  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GF8
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
 GF8  C13  C   CR6   0   0.019   2.7925  -0.4510  -0.1844
 GF8  C15  C   CR16  0  -0.262   1.5346  -0.6530  -0.7298
 GF8  C02  C   CH2   0  -0.582  -5.3362   0.1501  -0.3925
 GF8  C03  C   CH2   0  -0.243  -4.0117  -0.0110   0.3365
 GF8  C05  C   C     0   0.564  -1.6862  -0.2256  -0.4211
 GF8  C07  C   CH2   0  -0.679  -0.6970   0.1901  -1.5008
 GF8  C08  C   CR6   0   0.144   0.6729   0.4174  -0.9352
 GF8  C09  C   CR16  0  -0.293   1.0938   1.6942  -0.5790
 GF8  C10  C   CR16  0  -0.201   2.3494   1.9022  -0.0324
 GF8  C11  C   CR6   0  -0.018   3.2043   0.8293   0.1678
 GF8  N04  N   NH1   0  -0.636  -2.9188   0.2840  -0.5634
 GF8  O06  O   O     0  -0.484  -1.3730  -0.9929   0.4752
 GF8  S01  S   S2    0  -0.248  -6.6817  -0.1718   0.7937
 GF8  CL1  CL  CL    0  -0.100   4.7656   1.0981   0.8446
 GF8  CL2  CL  CL    0  -0.100   3.8357  -1.8027   0.0508
 GF8  H1   H   HCR6  0   0.281   1.2320  -1.6549  -1.0036
 GF8  H2   H   HCH2  0   0.275  -5.4366   1.1613  -0.7884
 GF8  H3   H   HCH2  0   0.280  -5.3984  -0.5558  -1.2199
 GF8  H4   H   HCH2  0   0.246  -3.9810   0.6474   1.2105
 GF8  H5   H   HCH2  0   0.256  -3.9087  -1.0347   0.6953
 GF8  H6   H   HCH2  0   0.303  -0.6712  -0.6192  -2.2357
 GF8  H7   H   HCH2  0   0.282  -1.0438   1.0791  -2.0294
 GF8  H8   H   HCR6  0   0.268   0.4394   2.5432  -0.7308
 GF8  H9   H   HCR6  0   0.289   2.6691   2.8994   0.2367
 GF8  H10  H   HNH1  0   0.406  -3.0725   0.9783  -1.2775
 GF8  H11  H   HSH1  0   0.232  -7.6933  -0.1097  -0.0776

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
 GF8  C03  C02  single    1.520  0.020  1.520
 GF8  C03  N04  single    1.446  0.020  1.446
 GF8  C02  S01  single    1.822  0.020  1.822
 GF8  N04  C05  single    1.341  0.020  1.341
 GF8  O06  C05  double    1.221  0.020  1.221
 GF8  C05  C07  single    1.522  0.020  1.522
 GF8  C07  C08  single    1.499  0.020  1.499
 GF8  C08  C15  aromatic  1.389  0.020  1.389
 GF8  C08  C09  aromatic  1.391  0.020  1.391
 GF8  C15  C13  aromatic  1.386  0.020  1.386
 GF8  C09  C10  aromatic  1.385  0.020  1.385
 GF8  C13  CL2  single    1.724  0.020  1.724
 GF8  C13  C11  aromatic  1.390  0.020  1.390
 GF8  C10  C11  aromatic  1.386  0.020  1.386
 GF8  C11  CL1  single    1.723  0.020  1.723
 GF8  C15  H1   single    0.930  0.020  1.080
 GF8  C02  H2   single    0.970  0.020  1.090
 GF8  C02  H3   single    0.970  0.020  1.090
 GF8  C03  H4   single    0.970  0.020  1.090
 GF8  C03  H5   single    0.970  0.020  1.090
 GF8  C07  H6   single    0.970  0.020  1.090
 GF8  C07  H7   single    0.970  0.020  1.090
 GF8  C09  H8   single    0.930  0.020  1.080
 GF8  C10  H9   single    0.930  0.020  1.080
 GF8  N04  H10  single    0.860  0.020  1.020
 GF8  S01  H11  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
 GF8  CL2  C13  C11  120.55  3.000
 GF8  C11  C13  C15  120.18  3.000
 GF8  CL2  C13  C15  119.26  3.000
 GF8  H1   C15  C08  120.17  3.000
 GF8  H1   C15  C13  119.24  3.000
 GF8  C08  C15  C13  120.58  3.000
 GF8  H3   C02  H2   108.65  3.000
 GF8  H3   C02  S01  109.74  3.000
 GF8  H2   C02  S01  109.40  3.000
 GF8  H3   C02  C03  110.19  3.000
 GF8  H2   C02  C03  110.64  3.000
 GF8  S01  C02  C03  108.20  3.000
 GF8  H5   C03  H4   107.42  3.000
 GF8  H5   C03  N04  108.98  3.000
 GF8  H4   C03  N04  110.66  3.000
 GF8  H5   C03  C02  109.87  3.000
 GF8  H4   C03  C02  110.09  3.000
 GF8  N04  C03  C02  109.78  3.000
 GF8  O06  C05  N04  123.53  3.000
 GF8  O06  C05  C07  121.72  3.000
 GF8  N04  C05  C07  114.72  3.000
 GF8  H7   C07  H6   106.56  3.000
 GF8  H7   C07  C08  110.47  3.000
 GF8  H6   C07  C08  110.13  3.000
 GF8  H7   C07  C05  111.08  3.000
 GF8  H6   C07  C05  106.85  3.000
 GF8  C08  C07  C05  111.56  3.000
 GF8  C09  C08  C07  120.81  3.000
 GF8  C09  C08  C15  118.80  3.000
 GF8  C07  C08  C15  120.37  3.000
 GF8  H8   C09  C10  119.05  3.000
 GF8  H8   C09  C08  120.07  3.000
 GF8  C10  C09  C08  120.88  3.000
 GF8  H9   C10  C11  119.70  3.000
 GF8  H9   C10  C09  120.32  3.000
 GF8  C11  C10  C09  119.98  3.000
 GF8  CL1  C11  C10  119.66  3.000
 GF8  CL1  C11  C13  120.77  3.000
 GF8  C10  C11  C13  119.57  3.000
 GF8  H10  N04  C05  118.49  3.000
 GF8  H10  N04  C03  117.79  3.000
 GF8  C05  N04  C03  123.44  3.000
 GF8  H11  S01  C02   97.26  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
 GF8  CONST_01  C09  C08  C15  C13     0.00   0.0  0
 GF8  CONST_02  C09  C10  C11  C13     0.00   0.0  0
 GF8  CONST_03  C10  C09  C08  C15     0.00   0.0  0
 GF8  CONST_04  C10  C11  C13  C15     0.00   0.0  0
 GF8  CONST_05  C11  C13  C15  C08     0.00   0.0  0
 GF8  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 GF8  CONST_07  C07  C08  C15  C13   180.00   0.0  0
 GF8  CONST_08  CL1  C11  C13  C15   180.00   0.0  0
 GF8  CONST_09  C10  C09  C08  C07   180.00   0.0  0
 GF8  CONST_10  CL2  C13  C15  C08   180.00   0.0  0
 GF8  CONST_11  CL1  C11  C10  C09   180.00   0.0  0
 GF8  CONST_12  CL2  C13  C11  C10   180.00   0.0  0
 GF8  CONST_13  H9   C10  C11  C13   180.00   0.0  0
 GF8  CONST_14  H8   C09  C08  C15   180.00   0.0  0
 GF8  CONST_15  H1   C15  C08  C09   180.00   0.0  0
 GF8  CONST_16  O06  C05  N04  C03     0.00   0.0  0
 GF8  CONST_17  C07  C05  N04  C03   180.00   0.0  0
 GF8  CONST_18  H10  N04  C05  C07     0.00   0.0  0
 GF8  Var_01    C05  C07  C08  C15    82.98  30.0  2
 GF8  Var_02    N04  C05  C07  C08   142.28  30.0  2
 GF8  Var_03    C05  N04  C03  C02  -153.89  30.0  3
 GF8  Var_04    S01  C02  C03  N04  -177.97  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
 GF8  plan-1  C13  0.020
 GF8  plan-1  C15  0.020
 GF8  plan-1  C07  0.020
 GF8  plan-1  C08  0.020
 GF8  plan-1  C09  0.020
 GF8  plan-1  C10  0.020
 GF8  plan-1  C11  0.020
 GF8  plan-1  CL1  0.020
 GF8  plan-1  CL2  0.020
 GF8  plan-1  H1   0.020
 GF8  plan-1  H8   0.020
 GF8  plan-1  H9   0.020
 GF8  plan-2  C03  0.020
 GF8  plan-2  C05  0.020
 GF8  plan-2  C07  0.020
 GF8  plan-2  N04  0.020
 GF8  plan-2  O06  0.020
 GF8  plan-2  H10  0.020

