# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 16:51:51 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3,3-diphenyl-N-(2-sulfanylethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCCNC(=O)CC(c1ccccc1)c2ccccc2
#
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
 BFG  BFG  3,3-diphenyl-N-(2-sulfanylethyl)propanamide  ligand  39  20  .  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_BFG
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
 BFG  C4    C  CR6   0   0.166  -1.1367  -1.1738  -0.1917
 BFG  C5    C  CR16  0  -0.322  -0.6452  -1.7165   0.9913
 BFG  C6    C  CR16  0  -0.238  -0.7373  -3.0816   1.2412
 BFG  C7    C  CH1   0  -0.408  -1.0979   0.3090  -0.4978
 BFG  C8    C  CR6   0   0.192  -2.4462   0.9495  -0.2417
 BFG  C10   C  CR16  0  -0.239  -4.2626   1.5189   1.2476
 BFG  C13   C  CR16  0  -0.335  -3.1132   1.6092  -1.2690
 BFG  C15   C  C     0   0.575   1.3869   0.5744  -0.1208
 BFG  C2    C  CR16  0  -0.240  -1.8136  -3.3958  -0.8772
 BFG  C3    C  CR16  0  -0.297  -1.7199  -2.0345  -1.1212
 BFG  C14   C  CH2   0  -0.598   0.0015   1.0664   0.2466
 BFG  N17   N  NH1   0  -0.634   2.2786   0.5706   0.8851
 BFG  C18   C  CH2   0  -0.283   3.6657   0.2153   0.7069
 BFG  C19   C  CH2   0  -0.554   4.4880   1.3808   0.1684
 BFG  S20   S  S2    0  -0.259   6.2061   0.8126  -0.0620
 BFG  O16   O  O     0  -0.492   1.6703   0.2267  -1.2582
 BFG  C12   C  CR16  0  -0.239  -4.3427   2.2180  -1.0462
 BFG  C11   C  CR16  0  -0.272  -4.9212   2.1752   0.2140
 BFG  C9    C  CR16  0  -0.301  -3.0373   0.9100   1.0198
 BFG  C1    C  CR16  0  -0.273  -1.3226  -3.9265   0.3104
 BFG  H5    H  HCR6  0   0.245  -0.1773  -1.0856   1.7365
 BFG  H6    H  HCR6  0   0.255  -0.3450  -3.4812   2.1674
 BFG  H7    H  HCH1  0   0.272  -0.8923   0.4117  -1.5664
 BFG  H10   H  HCR6  0   0.255  -4.7060   1.4806   2.2344
 BFG  H13   H  HCR6  0   0.250  -2.6679   1.6463  -2.2565
 BFG  H2    H  HCR6  0   0.254  -2.2671  -4.0442  -1.6161
 BFG  H3    H  HCR6  0   0.248  -2.1050  -1.6311  -2.0509
 BFG  H14   H  HCH2  0   0.300  -0.0541   2.1223  -0.0351
 BFG  H14A  H  HCH2  0   0.262  -0.1538   1.0391   1.3279
 BFG  HN17  H  HNH1  0   0.405   1.9910   0.9043   1.7903
 BFG  H18   H  HCH2  0   0.265   4.0560  -0.1017   1.6736
 BFG  H18A  H  HCH2  0   0.253   3.7334  -0.6388   0.0317
 BFG  H19   H  HCH2  0   0.274   4.0831   1.7197  -0.7840
 BFG  H19A  H  HCH2  0   0.272   4.4709   2.2109   0.8738
 BFG  HS20  H  HSH1  0   0.229   6.7320   1.9906  -0.4111
 BFG  H12   H  HCR6  0   0.255  -4.8462   2.7256  -1.8591
 BFG  H11   H  HCR6  0   0.255  -5.8782   2.6481   0.3921
 BFG  H9    H  HCR6  0   0.249  -2.5418   0.3950   1.8349
 BFG  H1    H  HCR6  0   0.254  -1.3926  -4.9889   0.5046

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
 BFG  C4   C5    aromatic  1.391  0.020  1.391
 BFG  C4   C7    single    1.515  0.020  1.515
 BFG  C4   C3    aromatic  1.395  0.020  1.395
 BFG  C5   C6    aromatic  1.391  0.020  1.391
 BFG  C6   C1    aromatic  1.387  0.020  1.387
 BFG  C7   C8    single    1.515  0.020  1.515
 BFG  C7   C14   single    1.529  0.020  1.529
 BFG  C8   C13   aromatic  1.391  0.020  1.391
 BFG  C8   C9    aromatic  1.394  0.020  1.394
 BFG  C10  C11   aromatic  1.390  0.020  1.390
 BFG  C10  C9    aromatic  1.387  0.020  1.387
 BFG  C13  C12   aromatic  1.390  0.020  1.390
 BFG  C15  C14   single    1.515  0.020  1.515
 BFG  C15  N17   single    1.344  0.020  1.344
 BFG  C15  O16   double    1.223  0.020  1.223
 BFG  C2   C3    aromatic  1.386  0.020  1.386
 BFG  C2   C1    aromatic  1.390  0.020  1.390
 BFG  N17  C18   single    1.443  0.020  1.443
 BFG  C18  C19   single    1.525  0.020  1.525
 BFG  C19  S20   single    1.824  0.020  1.824
 BFG  C12  C11   aromatic  1.387  0.020  1.387
 BFG  C5   H5    single    0.930  0.020  1.080
 BFG  C6   H6    single    0.930  0.020  1.080
 BFG  C7   H7    single    0.970  0.020  1.090
 BFG  C10  H10   single    0.930  0.020  1.080
 BFG  C13  H13   single    0.930  0.020  1.080
 BFG  C2   H2    single    0.930  0.020  1.080
 BFG  C3   H3    single    0.930  0.020  1.080
 BFG  C14  H14   single    0.970  0.020  1.090
 BFG  C14  H14A  single    0.970  0.020  1.090
 BFG  N17  HN17  single    0.860  0.020  1.020
 BFG  C18  H18   single    0.970  0.020  1.090
 BFG  C18  H18A  single    0.970  0.020  1.090
 BFG  C19  H19   single    0.970  0.020  1.090
 BFG  C19  H19A  single    0.970  0.020  1.090
 BFG  S20  HS20  single    1.200  0.020  1.300
 BFG  C12  H12   single    0.930  0.020  1.080
 BFG  C11  H11   single    0.930  0.020  1.080
 BFG  C9   H9    single    0.930  0.020  1.080
 BFG  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
 BFG  C3    C4   C7   118.70  3.000
 BFG  C3    C4   C5   118.27  3.000
 BFG  C7    C4   C5   123.01  3.000
 BFG  H5    C5   C6   118.48  3.000
 BFG  H5    C5   C4   120.70  3.000
 BFG  C6    C5   C4   120.82  3.000
 BFG  H6    C6   C1   120.17  3.000
 BFG  H6    C6   C5   119.48  3.000
 BFG  C1    C6   C5   120.36  3.000
 BFG  H7    C7   C14  107.11  3.000
 BFG  H7    C7   C8   107.04  3.000
 BFG  C14   C7   C8   110.39  3.000
 BFG  H7    C7   C4   107.12  3.000
 BFG  C14   C7   C4   113.89  3.000
 BFG  C8    C7   C4   110.92  3.000
 BFG  C9    C8   C13  118.59  3.000
 BFG  C9    C8   C7   121.24  3.000
 BFG  C13   C8   C7   120.17  3.000
 BFG  H10   C10  C9   119.73  3.000
 BFG  H10   C10  C11  120.03  3.000
 BFG  C9    C10  C11  120.24  3.000
 BFG  H13   C13  C12  119.63  3.000
 BFG  H13   C13  C8   119.47  3.000
 BFG  C12   C13  C8   120.90  3.000
 BFG  O16   C15  N17  122.79  3.000
 BFG  O16   C15  C14  121.99  3.000
 BFG  N17   C15  C14  115.21  3.000
 BFG  H2    C2   C1   120.15  3.000
 BFG  H2    C2   C3   119.76  3.000
 BFG  C1    C2   C3   120.08  3.000
 BFG  H3    C3   C2   119.49  3.000
 BFG  H3    C3   C4   119.37  3.000
 BFG  C2    C3   C4   121.14  3.000
 BFG  H14A  C14  H14  105.76  3.000
 BFG  H14A  C14  C15  111.21  3.000
 BFG  H14   C14  C15  107.30  3.000
 BFG  H14A  C14  C7   111.55  3.000
 BFG  H14   C14  C7   108.43  3.000
 BFG  C15   C14  C7   112.25  3.000
 BFG  HN17  N17  C18  117.85  3.000
 BFG  HN17  N17  C15  118.85  3.000
 BFG  C18   N17  C15  123.09  3.000
 BFG  H18A  C18  H18  107.41  3.000
 BFG  H18A  C18  C19  110.27  3.000
 BFG  H18   C18  C19  110.03  3.000
 BFG  H18A  C18  N17  109.20  3.000
 BFG  H18   C18  N17  107.84  3.000
 BFG  C19   C18  N17  111.95  3.000
 BFG  H19A  C19  H19  108.87  3.000
 BFG  H19A  C19  S20  109.50  3.000
 BFG  H19   C19  S20  109.67  3.000
 BFG  H19A  C19  C18  110.20  3.000
 BFG  H19   C19  C18  110.26  3.000
 BFG  S20   C19  C18  108.33  3.000
 BFG  HS20  S20  C19   97.41  3.000
 BFG  H12   C12  C11  120.18  3.000
 BFG  H12   C12  C13  119.77  3.000
 BFG  C11   C12  C13  120.06  3.000
 BFG  H11   C11  C12  120.31  3.000
 BFG  H11   C11  C10  120.19  3.000
 BFG  C12   C11  C10  119.50  3.000
 BFG  H9    C9   C10  119.27  3.000
 BFG  H9    C9   C8   120.01  3.000
 BFG  C10   C9   C8   120.72  3.000
 BFG  H1    C1   C2   120.34  3.000
 BFG  H1    C1   C6   120.33  3.000
 BFG  C2    C1   C6   119.33  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
 BFG  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 BFG  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 BFG  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 BFG  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 BFG  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 BFG  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 BFG  CONST_07  C11   C12  C13  C8      0.00   0.0  0
 BFG  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 BFG  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 BFG  CONST_10  C13   C8   C9   C10     0.00   0.0  0
 BFG  CONST_11  C9    C8   C13  C12     0.00   0.0  0
 BFG  CONST_12  C9    C10  C11  C12     0.00   0.0  0
 BFG  CONST_13  C7    C4   C5   C6    180.00   0.0  0
 BFG  CONST_14  C2    C3   C4   C7    180.00   0.0  0
 BFG  CONST_15  C12   C13  C8   C7    180.00   0.0  0
 BFG  CONST_16  C10   C9   C8   C7    180.00   0.0  0
 BFG  CONST_17  H6    C6   C5   C4    180.00   0.0  0
 BFG  CONST_18  H2    C2   C3   C4    180.00   0.0  0
 BFG  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 BFG  CONST_20  H1    C1   C6   C5    180.00   0.0  0
 BFG  CONST_21  H12   C12  C13  C8    180.00   0.0  0
 BFG  CONST_22  H10   C10  C9   C8    180.00   0.0  0
 BFG  CONST_23  H9    C9   C8   C13   180.00   0.0  0
 BFG  CONST_24  H11   C11  C12  C13   180.00   0.0  0
 BFG  CONST_25  H5    C5   C4   C3    180.00   0.0  0
 BFG  CONST_26  H13   C13  C12  C11   180.00   0.0  0
 BFG  CONST_27  C18   N17  C15  C14   180.00   0.0  0
 BFG  CONST_28  O16   C15  N17  C18     0.00   0.0  0
 BFG  CONST_29  HN17  N17  C15  C14     0.00   0.0  0
 BFG  Var_01    C13   C8   C7   C4   -121.49  30.0  2
 BFG  Var_02    C8    C7   C4   C5   -100.38  30.0  2
 BFG  Var_03    C15   C14  C7   C4     61.88  30.0  3
 BFG  Var_04    N17   C15  C14  C7   -144.16  30.0  1
 BFG  Var_05    C19   C18  N17  C15    81.65  30.0  3
 BFG  Var_06    S20   C19  C18  N17  -178.45  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
 BFG  plan-1  C4    0.020
 BFG  plan-1  C5    0.020
 BFG  plan-1  C6    0.020
 BFG  plan-1  C7    0.020
 BFG  plan-1  C2    0.020
 BFG  plan-1  C3    0.020
 BFG  plan-1  C1    0.020
 BFG  plan-1  H5    0.020
 BFG  plan-1  H6    0.020
 BFG  plan-1  H2    0.020
 BFG  plan-1  H3    0.020
 BFG  plan-1  H1    0.020
 BFG  plan-2  C7    0.020
 BFG  plan-2  C8    0.020
 BFG  plan-2  C10   0.020
 BFG  plan-2  C13   0.020
 BFG  plan-2  C12   0.020
 BFG  plan-2  C11   0.020
 BFG  plan-2  C9    0.020
 BFG  plan-2  H10   0.020
 BFG  plan-2  H13   0.020
 BFG  plan-2  H12   0.020
 BFG  plan-2  H11   0.020
 BFG  plan-2  H9    0.020
 BFG  plan-3  C15   0.020
 BFG  plan-3  C14   0.020
 BFG  plan-3  N17   0.020
 BFG  plan-3  C18   0.020
 BFG  plan-3  O16   0.020
 BFG  plan-3  HN17  0.020

