# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:45:34 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: N-(2-sulfanylethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCCNC(=O)c1ccccc1
#
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
 BFE  BFE  N-(2-sulfanylethyl)benzamide  ligand  23  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BFE
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
 BFE  C4    C  CR6   0  -0.027  -1.5832   0.0515  -0.0948
 BFE  C5    C  CR16  0  -0.270  -2.5899   0.9393  -0.4688
 BFE  C6    C  CR16  0  -0.242  -3.9196   0.5507  -0.4227
 BFE  C7    C  C     0   0.528  -0.1651   0.5196  -0.1684
 BFE  C10   C  CH2   0  -0.280   2.1057   0.2389   0.7046
 BFE  C2    C  CR16  0  -0.241  -3.2564  -1.6337   0.3295
 BFE  C3    C  CR16  0  -0.293  -1.9259  -1.2412   0.2975
 BFE  N9    N  NH1   0  -0.643   0.6946  -0.0652   0.6837
 BFE  C11   C  CH2   0  -0.553   2.8698  -0.5541  -0.3497
 BFE  S12   S  S2    0  -0.258   4.6419  -0.1459  -0.2055
 BFE  O8    O  O     0  -0.487   0.1740   1.3955  -0.9527
 BFE  C1    C  CR16  0  -0.251  -4.2556  -0.7371  -0.0237
 BFE  H5    H  HCR6  0   0.261  -2.3308   1.9402  -0.7872
 BFE  H6    H  HCR6  0   0.263  -4.6952   1.2524  -0.7006
 BFE  H10   H  HCH2  0   0.254   2.2513   1.3087   0.5501
 BFE  H10A  H  HCH2  0   0.265   2.4798  -0.0015   1.6995
 BFE  H2    H  HCR6  0   0.265  -3.5113  -2.6422   0.6268
 BFE  H3    H  HCR6  0   0.259  -1.1615  -1.9636   0.5570
 BFE  HN9   H  HNH1  0   0.412   0.3524  -0.7321   1.3550
 BFE  H11   H  HCH2  0   0.271   2.7245  -1.6226  -0.1943
 BFE  H11A  H  HCH2  0   0.275   2.5177  -0.2926  -1.3466
 BFE  HS12  H  HSH1  0   0.229   5.0701  -0.8867  -1.2325
 BFE  H1    H  HCR6  0   0.264  -5.2934  -1.0421   0.0076

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
 BFE  C4   C5    aromatic  1.393  0.020  1.393
 BFE  C4   C7    single    1.495  0.020  1.495
 BFE  C4   C3    aromatic  1.394  0.020  1.394
 BFE  C5   C6    aromatic  1.386  0.020  1.386
 BFE  C6   C1    aromatic  1.389  0.020  1.389
 BFE  C7   N9    single    1.344  0.020  1.344
 BFE  C7   O8    double    1.224  0.020  1.224
 BFE  C10  N9    single    1.444  0.020  1.444
 BFE  C10  C11   single    1.525  0.020  1.525
 BFE  C2   C3    aromatic  1.388  0.020  1.388
 BFE  C2   C1    aromatic  1.388  0.020  1.388
 BFE  C11  S12   single    1.824  0.020  1.824
 BFE  C5   H5    single    0.930  0.020  1.080
 BFE  C6   H6    single    0.930  0.020  1.080
 BFE  C10  H10   single    0.970  0.020  1.090
 BFE  C10  H10A  single    0.970  0.020  1.090
 BFE  C2   H2    single    0.930  0.020  1.080
 BFE  C3   H3    single    0.930  0.020  1.080
 BFE  N9   HN9   single    0.860  0.020  1.020
 BFE  C11  H11   single    0.970  0.020  1.090
 BFE  C11  H11A  single    0.970  0.020  1.090
 BFE  S12  HS12  single    1.200  0.020  1.300
 BFE  C1   H1    single    0.930  0.020  1.080

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
 BFE  C3    C4   C7   122.51  3.000
 BFE  C3    C4   C5   119.27  3.000
 BFE  C7    C4   C5   118.20  3.000
 BFE  H5    C5   C6   119.93  3.000
 BFE  H5    C5   C4   119.70  3.000
 BFE  C6    C5   C4   120.37  3.000
 BFE  H6    C6   C1   120.09  3.000
 BFE  H6    C6   C5   119.82  3.000
 BFE  C1    C6   C5   120.09  3.000
 BFE  O8    C7   N9   122.71  3.000
 BFE  O8    C7   C4   121.23  3.000
 BFE  N9    C7   C4   116.05  3.000
 BFE  H10A  C10  H10  107.45  3.000
 BFE  H10A  C10  C11  110.15  3.000
 BFE  H10   C10  C11  110.20  3.000
 BFE  H10A  C10  N9   107.60  3.000
 BFE  H10   C10  N9   109.57  3.000
 BFE  C11   C10  N9   111.73  3.000
 BFE  H2    C2   C1   120.16  3.000
 BFE  H2    C2   C3   119.73  3.000
 BFE  C1    C2   C3   120.11  3.000
 BFE  H3    C3   C2   118.85  3.000
 BFE  H3    C3   C4   120.83  3.000
 BFE  C2    C3   C4   120.30  3.000
 BFE  HN9   N9   C10  117.54  3.000
 BFE  HN9   N9   C7   119.58  3.000
 BFE  C10   N9   C7   122.87  3.000
 BFE  H11A  C11  H11  108.84  3.000
 BFE  H11A  C11  S12  109.43  3.000
 BFE  H11   C11  S12  109.74  3.000
 BFE  H11A  C11  C10  110.25  3.000
 BFE  H11   C11  C10  110.16  3.000
 BFE  S12   C11  C10  108.41  3.000
 BFE  HS12  S12  C11   97.27  3.000
 BFE  H1    C1   C2   120.06  3.000
 BFE  H1    C1   C6   120.09  3.000
 BFE  C2    C1   C6   119.84  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
 BFE  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 BFE  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 BFE  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 BFE  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 BFE  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 BFE  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 BFE  CONST_07  C7   C4   C5   C6    180.00   0.0  0
 BFE  CONST_08  C2   C3   C4   C7    180.00   0.0  0
 BFE  CONST_09  H6   C6   C5   C4    180.00   0.0  0
 BFE  CONST_10  H2   C2   C3   C4    180.00   0.0  0
 BFE  CONST_11  H3   C3   C4   C5    180.00   0.0  0
 BFE  CONST_12  H1   C1   C6   C5    180.00   0.0  0
 BFE  CONST_13  H5   C5   C4   C3    180.00   0.0  0
 BFE  CONST_14  C10  N9   C7   C4    180.00   0.0  0
 BFE  CONST_15  HN9  N9   C7   C4      0.00   0.0  0
 BFE  CONST_16  O8   C7   N9   C10     0.00   0.0  0
 BFE  Var_01    N9   C7   C4   C5    152.43  30.0  2
 BFE  Var_02    C11  C10  N9   C7    -83.19  30.0  1
 BFE  Var_03    S12  C11  C10  N9   -178.06  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
 BFE  plan-1  C4   0.020
 BFE  plan-1  C5   0.020
 BFE  plan-1  C6   0.020
 BFE  plan-1  C7   0.020
 BFE  plan-1  C2   0.020
 BFE  plan-1  C3   0.020
 BFE  plan-1  C1   0.020
 BFE  plan-1  H5   0.020
 BFE  plan-1  H6   0.020
 BFE  plan-1  H2   0.020
 BFE  plan-1  H3   0.020
 BFE  plan-1  H1   0.020
 BFE  plan-2  C4   0.020
 BFE  plan-2  C7   0.020
 BFE  plan-2  C10  0.020
 BFE  plan-2  N9   0.020
 BFE  plan-2  O8   0.020
 BFE  plan-2  HN9  0.020

