# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 07:04:24 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2ccccc2c1C(=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
 1F8  1F8  2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide  ligand  29  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1F8
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
 1F8  SD    S  S2    0  -0.252  -5.1458  -1.3998   0.2078
 1F8  C15   C  CH2   0  -0.566  -3.3245  -1.3179   0.2314
 1F8  C16   C  CH2   0  -0.261  -2.9100   0.1444   0.3180
 1F8  N17   N  NH1   0  -0.648  -1.4712   0.2515   0.3693
 1F8  C18   C  C     0   0.454  -0.7468   1.1063  -0.3811
 1F8  O19   O  O     0  -0.481  -1.2429   1.8919  -1.1771
 1F8  C20   C  CR5   0  -0.188   0.7116   1.0089  -0.1700
 1F8  C21   C  CR56  0   0.115   1.4907  -0.1660   0.1453
 1F8  C22   C  CR56  0   0.346   2.8066   0.2852   0.2383
 1F8  O23   O  O     0  -0.450   2.8546   1.6190   0.0096
 1F8  C24   C  CR5   0   0.380   1.5940   2.0415  -0.2443
 1F8  C25   C  CR16  0  -0.336   3.8868  -0.5337   0.5077
 1F8  C26   C  CR16  0  -0.274   3.6080  -1.8804   0.6858
 1F8  C27   C  CR16  0  -0.255   2.3013  -2.3691   0.5845
 1F8  C28   C  CR16  0  -0.380   1.2349  -1.5283   0.3120
 1F8  C29   C  CH3   0  -0.755   1.4379   3.4883  -0.5035
 1F8  HSD   H  HSH1  0   0.230  -5.2531  -2.7317   0.1809
 1F8  H15   H  HCH2  0   0.274  -2.9515  -1.8729   1.0927
 1F8  H15A  H  HCH2  0   0.275  -2.9203  -1.7667  -0.6755
 1F8  H16   H  HCH2  0   0.262  -3.2650   0.6873  -0.5557
 1F8  H16A  H  HCH2  0   0.253  -3.3572   0.6117   1.1997
 1F8  HN17  H  HNH1  0   0.407  -1.0051  -0.2281   1.1238
 1F8  H25   H  HCR6  0   0.274   4.8952  -0.1470   0.5718
 1F8  H26   H  HCR6  0   0.263   4.4180  -2.5653   0.8986
 1F8  H27   H  HCR6  0   0.260   2.1218  -3.4278   0.7167
 1F8  H28   H  HCR6  0   0.250   0.2353  -1.9325   0.2199
 1F8  H29   H  HCH3  0   0.266   1.8154   4.0742   0.3362
 1F8  H29A  H  HCH3  0   0.268   1.9999   3.7858  -1.3906
 1F8  H29B  H  HCH3  0   0.267   0.3946   3.7393  -0.6629

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
 1F8  C15  SD    single    1.823  0.020  1.823
 1F8  SD   HSD   single    1.200  0.020  1.300
 1F8  C15  C16   single    1.522  0.020  1.522
 1F8  C15  H15   single    0.970  0.020  1.090
 1F8  C15  H15A  single    0.970  0.020  1.090
 1F8  C16  N17   single    1.444  0.020  1.444
 1F8  C16  H16   single    0.970  0.020  1.090
 1F8  C16  H16A  single    0.970  0.020  1.090
 1F8  N17  C18   single    1.349  0.020  1.349
 1F8  N17  HN17  single    0.860  0.020  1.020
 1F8  O19  C18   double    1.223  0.020  1.223
 1F8  C18  C20   single    1.477  0.020  1.477
 1F8  C20  C24   aromatic  1.360  0.020  1.360
 1F8  C20  C21   aromatic  1.445  0.020  1.445
 1F8  C21  C28   aromatic  1.396  0.020  1.396
 1F8  C21  C22   aromatic  1.394  0.020  1.394
 1F8  O23  C22   aromatic  1.354  0.020  1.354
 1F8  C22  C25   aromatic  1.382  0.020  1.382
 1F8  C24  O23   aromatic  1.354  0.020  1.354
 1F8  C29  C24   single    1.478  0.020  1.478
 1F8  C25  C26   aromatic  1.387  0.020  1.387
 1F8  C25  H25   single    0.930  0.020  1.080
 1F8  C27  C26   aromatic  1.399  0.020  1.399
 1F8  C26  H26   single    0.930  0.020  1.080
 1F8  C28  C27   aromatic  1.385  0.020  1.385
 1F8  C27  H27   single    0.930  0.020  1.080
 1F8  C28  H28   single    0.930  0.020  1.080
 1F8  C29  H29   single    0.970  0.020  1.090
 1F8  C29  H29A  single    0.970  0.020  1.090
 1F8  C29  H29B  single    0.970  0.020  1.090

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
 1F8  HSD   SD   C15    97.20  3.000
 1F8  H15A  C15  H15   108.72  3.000
 1F8  H15A  C15  C16   110.00  3.000
 1F8  H15   C15  C16   110.54  3.000
 1F8  H15A  C15  SD    109.95  3.000
 1F8  H15   C15  SD    109.21  3.000
 1F8  C16   C15  SD    108.41  3.000
 1F8  H16A  C16  H16   107.50  3.000
 1F8  H16A  C16  N17   110.32  3.000
 1F8  H16   C16  N17   108.45  3.000
 1F8  H16A  C16  C15   110.18  3.000
 1F8  H16   C16  C15   110.17  3.000
 1F8  N17   C16  C15   110.16  3.000
 1F8  HN17  N17  C18   118.01  3.000
 1F8  HN17  N17  C16   116.87  3.000
 1F8  C18   N17  C16   124.24  3.000
 1F8  C20   C18  O19   122.40  3.000
 1F8  C20   C18  N17   114.15  3.000
 1F8  O19   C18  N17   123.45  3.000
 1F8  C24   C20  C21   106.23  3.000
 1F8  C21   C20  C18   128.13  3.000
 1F8  C24   C20  C18   125.64  3.000
 1F8  C28   C21  C22   118.74  3.000
 1F8  C22   C21  C20   105.09  3.000
 1F8  C28   C21  C20   136.13  3.000
 1F8  C25   C22  O23   126.08  3.000
 1F8  C25   C22  C21   123.98  3.000
 1F8  O23   C22  C21   109.94  3.000
 1F8  C24   O23  C22   107.83  3.000
 1F8  C29   C24  O23   115.90  3.000
 1F8  C29   C24  C20   133.17  3.000
 1F8  O23   C24  C20   110.91  3.000
 1F8  H25   C25  C26   121.79  3.000
 1F8  H25   C25  C22   121.89  3.000
 1F8  C26   C25  C22   116.32  3.000
 1F8  H26   C26  C27   119.51  3.000
 1F8  H26   C26  C25   119.31  3.000
 1F8  C27   C26  C25   121.18  3.000
 1F8  H27   C27  C28   119.36  3.000
 1F8  H27   C27  C26   119.21  3.000
 1F8  C28   C27  C26   121.43  3.000
 1F8  H28   C28  C27   120.08  3.000
 1F8  H28   C28  C21   121.57  3.000
 1F8  C27   C28  C21   118.35  3.000
 1F8  H29B  C29  H29A  108.23  3.000
 1F8  H29B  C29  H29   108.76  3.000
 1F8  H29A  C29  H29   107.52  3.000
 1F8  H29B  C29  C24   110.72  3.000
 1F8  H29A  C29  C24   110.78  3.000
 1F8  H29   C29  C24   110.73  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
 1F8  CONST_01  C22   O23  C24  C20     0.00   0.0  0
 1F8  CONST_02  C27   C28  C21  C20   180.00   0.0  0
 1F8  CONST_03  O23   C22  C21  C20     0.00   0.0  0
 1F8  CONST_04  C25   C22  C21  C20   180.00   0.0  0
 1F8  CONST_05  O23   C24  C20  C21     0.00   0.0  0
 1F8  CONST_06  C26   C27  C28  C21     0.00   0.0  0
 1F8  CONST_07  C24   O23  C22  C21     0.00   0.0  0
 1F8  CONST_08  C26   C25  C22  C21     0.00   0.0  0
 1F8  CONST_09  C24   C20  C21  C22     0.00   0.0  0
 1F8  CONST_10  C27   C28  C21  C22     0.00   0.0  0
 1F8  CONST_11  C27   C26  C25  C22     0.00   0.0  0
 1F8  CONST_12  C28   C21  C22  O23   180.00   0.0  0
 1F8  CONST_13  C26   C25  C22  O23   180.00   0.0  0
 1F8  CONST_14  C28   C21  C20  C24   180.00   0.0  0
 1F8  CONST_15  C25   C22  O23  C24   180.00   0.0  0
 1F8  CONST_16  C28   C21  C22  C25     0.00   0.0  0
 1F8  CONST_17  C28   C27  C26  C25     0.00   0.0  0
 1F8  CONST_18  O23   C24  C20  C18   180.00   0.0  0
 1F8  CONST_19  C28   C21  C20  C18     0.00   0.0  0
 1F8  CONST_20  C22   C21  C20  C18   180.00   0.0  0
 1F8  CONST_21  C29   C24  C20  C21   180.00   0.0  0
 1F8  CONST_22  C29   C24  O23  C22   180.00   0.0  0
 1F8  CONST_23  H28   C28  C21  C20     0.00   0.0  0
 1F8  CONST_24  H27   C27  C28  C21   180.00   0.0  0
 1F8  CONST_25  H25   C25  C22  C21   180.00   0.0  0
 1F8  CONST_26  H26   C26  C25  C22   180.00   0.0  0
 1F8  CONST_27  C20   C18  N17  C16   180.00   0.0  0
 1F8  CONST_28  HN17  N17  C18  C20     0.00   0.0  0
 1F8  CONST_29  O19   C18  N17  C16     0.00   0.0  0
 1F8  Var_01    C24   C20  C18  N17  -146.96  30.0  2
 1F8  Var_02    H29   C29  C24  C20   120.65  30.0  2
 1F8  Var_03    N17   C16  C15  SD    178.72  30.0  3
 1F8  Var_04    C18   N17  C16  C15   133.03  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
 1F8  plan-1  C18   0.020
 1F8  plan-1  C20   0.020
 1F8  plan-1  C21   0.020
 1F8  plan-1  C22   0.020
 1F8  plan-1  O23   0.020
 1F8  plan-1  C24   0.020
 1F8  plan-1  C25   0.020
 1F8  plan-1  C26   0.020
 1F8  plan-1  C27   0.020
 1F8  plan-1  C28   0.020
 1F8  plan-1  C29   0.020
 1F8  plan-1  H25   0.020
 1F8  plan-1  H26   0.020
 1F8  plan-1  H27   0.020
 1F8  plan-1  H28   0.020
 1F8  plan-2  C16   0.020
 1F8  plan-2  N17   0.020
 1F8  plan-2  C18   0.020
 1F8  plan-2  O19   0.020
 1F8  plan-2  C20   0.020
 1F8  plan-2  HN17  0.020

