# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:31:57 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-(2-phenylethyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCCc1ccccc1
#
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
 JFM  JFM  N-(2-phenylethyl)methanesulfonamide  ligand  26  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JFM
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
 JFM  C10   C  CR16  0  -0.240   4.1195   1.1830   0.2167
 JFM  C13   C  CR16  0  -0.303   2.7547  -1.2068  -0.1053
 JFM  C01   C  CH3   0  -0.800  -3.0710   1.3181   1.2237
 JFM  S02   S  S     0   1.343  -2.9497  -0.1036   0.1607
 JFM  O03   O  OS    0  -0.675  -2.7460  -1.2772   0.9975
 JFM  O04   O  OS    0  -0.673  -4.0708  -0.0741  -0.7662
 JFM  N05   N  NC1   0  -0.741  -1.5911   0.0847  -0.7494
 JFM  C06   C  CH2   0  -0.267  -0.2789   0.0635  -0.1079
 JFM  C07   C  CH2   0  -0.529   0.8036  -0.0336  -1.1792
 JFM  C08   C  CR6   0   0.118   2.1729  -0.0250  -0.5592
 JFM  C09   C  CR16  0  -0.306   2.8700   1.1687  -0.3890
 JFM  C11   C  CR16  0  -0.271   4.6901  -0.0011   0.6648
 JFM  C12   C  CR16  0  -0.240   4.0032  -1.1975   0.5017
 JFM  H101  H  HCR6  0   0.254   4.6483   2.1199   0.3372
 JFM  H131  H  HCR6  0   0.249   2.2283  -2.1458  -0.2333
 JFM  H011  H  HCH3  0   0.290  -2.1975   1.3693   1.8703
 JFM  H012  H  HCH3  0   0.292  -3.1395   2.2160   0.6136
 JFM  H013  H  HCH3  0   0.304  -3.9694   1.2111   1.8291
 JFM  H051  H  HNC1  0   0.411  -1.7002   0.8302  -1.4299
 JFM  H061  H  HCH2  0   0.245  -0.1100   0.9530   0.5087
 JFM  H062  H  HCH2  0   0.263  -0.2244  -0.8065   0.5461
 JFM  H071  H  HCH2  0   0.260   0.6507  -0.9472  -1.7577
 JFM  H072  H  HCH2  0   0.256   0.7038   0.8065  -1.8712
 JFM  H091  H  HCR6  0   0.249   2.4327   2.0974  -0.7370
 JFM  H111  H  HCR6  0   0.255   5.6643   0.0083   1.1367
 JFM  H121  H  HCR6  0   0.255   4.4415  -2.1264   0.8434

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
 JFM  O04  S02   double    1.455  0.020  1.455
 JFM  N05  S02   single    1.646  0.020  1.646
 JFM  N05  C06   single    1.461  0.020  1.461
 JFM  S02  O03   double    1.456  0.020  1.456
 JFM  S02  C01   single    1.779  0.020  1.779
 JFM  C07  C06   single    1.526  0.020  1.526
 JFM  C07  C08   single    1.503  0.020  1.503
 JFM  C09  C08   aromatic  1.393  0.020  1.393
 JFM  C09  C10   aromatic  1.389  0.020  1.389
 JFM  C08  C13   aromatic  1.393  0.020  1.393
 JFM  C10  C11   aromatic  1.389  0.020  1.389
 JFM  C13  C12   aromatic  1.388  0.020  1.388
 JFM  C11  C12   aromatic  1.389  0.020  1.389
 JFM  C10  H101  single    0.930  0.020  1.080
 JFM  C13  H131  single    0.930  0.020  1.080
 JFM  C01  H011  single    0.970  0.020  1.090
 JFM  C01  H012  single    0.970  0.020  1.090
 JFM  C01  H013  single    0.970  0.020  1.090
 JFM  N05  H051  single    0.890  0.020  1.040
 JFM  C06  H061  single    0.970  0.020  1.090
 JFM  C06  H062  single    0.970  0.020  1.090
 JFM  C07  H071  single    0.970  0.020  1.090
 JFM  C07  H072  single    0.970  0.020  1.090
 JFM  C09  H091  single    0.930  0.020  1.080
 JFM  C11  H111  single    0.930  0.020  1.080
 JFM  C12  H121  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
 JFM  H101  C10  C11   120.09  3.000
 JFM  H101  C10  C09   119.80  3.000
 JFM  C11   C10  C09   120.11  3.000
 JFM  H131  C13  C12   119.61  3.000
 JFM  H131  C13  C08   119.57  3.000
 JFM  C12   C13  C08   120.81  3.000
 JFM  H013  C01  H012  109.94  3.000
 JFM  H013  C01  H011  109.67  3.000
 JFM  H012  C01  H011  110.19  3.000
 JFM  H013  C01  S02   108.05  3.000
 JFM  H012  C01  S02   109.19  3.000
 JFM  H011  C01  S02   109.75  3.000
 JFM  N05   S02  O04   106.34  3.000
 JFM  N05   S02  O03   107.13  3.000
 JFM  O04   S02  O03   119.37  3.000
 JFM  O03   S02  C01   108.08  3.000
 JFM  N05   S02  C01   107.17  3.000
 JFM  O04   S02  C01   108.17  3.000
 JFM  H051  N05  C06   113.67  3.000
 JFM  H051  N05  S02   111.46  3.000
 JFM  C06   N05  S02   119.80  3.000
 JFM  H062  C06  H061  107.63  3.000
 JFM  H062  C06  C07   109.57  3.000
 JFM  H061  C06  C07   109.72  3.000
 JFM  H062  C06  N05   108.66  3.000
 JFM  H061  C06  N05   111.96  3.000
 JFM  C07   C06  N05   109.26  3.000
 JFM  H072  C07  H071  107.15  3.000
 JFM  H072  C07  C08   109.87  3.000
 JFM  H071  C07  C08   110.54  3.000
 JFM  H072  C07  C06   109.32  3.000
 JFM  H071  C07  C06   109.01  3.000
 JFM  C08   C07  C06   110.87  3.000
 JFM  C09   C08  C07   120.75  3.000
 JFM  C09   C08  C13   118.57  3.000
 JFM  C07   C08  C13   120.65  3.000
 JFM  H091  C09  C08   119.55  3.000
 JFM  H091  C09  C10   119.62  3.000
 JFM  C08   C09  C10   120.83  3.000
 JFM  H111  C11  C12   120.24  3.000
 JFM  H111  C11  C10   120.20  3.000
 JFM  C12   C11  C10   119.55  3.000
 JFM  H121  C12  C11   120.12  3.000
 JFM  H121  C12  C13   119.76  3.000
 JFM  C11   C12  C13   120.12  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
 JFM  CONST_01  C13   C08  C09  C10    0.00   0.0  0
 JFM  CONST_02  C13   C12  C11  C10    0.00   0.0  0
 JFM  CONST_03  C11   C10  C09  C08    0.00   0.0  0
 JFM  CONST_04  C11   C12  C13  C08    0.00   0.0  0
 JFM  CONST_05  C12   C13  C08  C09    0.00   0.0  0
 JFM  CONST_06  C12   C11  C10  C09    0.00   0.0  0
 JFM  CONST_07  C07   C08  C09  C10  180.00   0.0  0
 JFM  CONST_08  C12   C13  C08  C07  180.00   0.0  0
 JFM  CONST_09  H121  C12  C11  C10  180.00   0.0  0
 JFM  CONST_10  H091  C09  C08  C13  180.00   0.0  0
 JFM  CONST_11  H111  C11  C12  C13  180.00   0.0  0
 JFM  CONST_12  H101  C10  C09  C08  180.00   0.0  0
 JFM  CONST_13  H131  C13  C08  C09  180.00   0.0  0
 JFM  Var_01    C06   C07  C08  C13   85.71  30.0  3
 JFM  Var_02    C08   C07  C06  N05  178.65  30.0  2
 JFM  Var_03    C06   N05  S02  C01   66.07  30.0  1
 JFM  Var_04    C07   C06  N05  S02  168.37  30.0  3
 JFM  Var_05    H011  C01  S02  O03   54.39  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
 JFM  plan-1  C10   0.020
 JFM  plan-1  C13   0.020
 JFM  plan-1  C07   0.020
 JFM  plan-1  C08   0.020
 JFM  plan-1  C09   0.020
 JFM  plan-1  C11   0.020
 JFM  plan-1  C12   0.020
 JFM  plan-1  H101  0.020
 JFM  plan-1  H131  0.020
 JFM  plan-1  H091  0.020
 JFM  plan-1  H111  0.020
 JFM  plan-1  H121  0.020

