# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:03:56 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)c1ccc(N[S](C)(=O)=O)cc1
#
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
 JFY  JFY  N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide  ligand  32  15  .  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_JFY
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
 JFY  C10   C  CR16  0  -0.334   1.2182  -1.1888  -0.4361
 JFY  C15   C  CH3   0  -0.794  -3.1624   1.5558  -0.6909
 JFY  C02   C  CH2   0  -0.401   4.3534  -0.2453   0.6889
 JFY  C03   C  CH1   0  -0.317   3.4654  -0.0510  -0.5481
 JFY  C04   C  CH3   0  -0.659   3.8201   1.2163  -1.3246
 JFY  C05   C  CR6   0   0.177   2.0090  -0.0791  -0.1499
 JFY  C06   C  CR16  0  -0.314   1.4216   0.9768   0.5454
 JFY  C07   C  CR16  0  -0.266   0.0879   0.9333   0.9205
 JFY  C08   C  CR6   0   0.250  -0.6852  -0.1865   0.6297
 JFY  C09   C  CR16  0  -0.235  -0.1108  -1.2561  -0.0455
 JFY  N11   N  NC1   0  -0.819  -2.0396  -0.2566   1.0508
 JFY  S12   S  S     0   1.316  -3.2597  -0.1070  -0.0701
 JFY  O13   O  OS    0  -0.666  -4.4983  -0.2598   0.6745
 JFY  O14   O  OS    0  -0.656  -2.9611  -1.0168  -1.1625
 JFY  H101  H  HCR6  0   0.252   1.6534  -2.0301  -0.9624
 JFY  H152  H  HCH3  0   0.292  -2.1822   1.7193  -1.1340
 JFY  H153  H  HCH3  0   0.309  -3.9338   1.6770  -1.4497
 JFY  H151  H  HCH3  0   0.295  -3.3294   2.2531   0.1268
 JFY  H013  H  HCH3  0   0.219   5.9911  -1.2109  -0.3574
 JFY  H011  H  HCH3  0   0.223   6.2715   0.4994  -0.0440
 JFY  H012  H  HCH3  0   0.232   6.3973  -0.6623   1.2659
 JFY  H022  H  HCH2  0   0.226   4.0048  -1.1303   1.2278
 JFY  H021  H  HCH2  0   0.217   4.2128   0.6020   1.3676
 JFY  H031  H  HCH1  0   0.235   3.6354  -0.9066  -1.2111
 JFY  H043  H  HCH3  0   0.219   3.7853   2.1039  -0.6895
 JFY  H042  H  HCH3  0   0.236   4.8270   1.1540  -1.7375
 JFY  H041  H  HCH3  0   0.235   3.1336   1.3722  -2.1572
 JFY  H061  H  HCR6  0   0.251   2.0026   1.8559   0.7977
 JFY  H071  H  HCR6  0   0.266  -0.3537   1.7718   1.4460
 JFY  H091  H  HCR6  0   0.263  -0.6920  -2.1432  -0.2545
 JFY  H111  H  HNC1  0   0.419  -2.2462   0.2722   1.8925
 JFY  C01   C  CH3   0  -0.672   5.8329  -0.4098   0.3676

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
 JFY  O13  S12   double    1.453  0.020  1.453
 JFY  O14  S12   double    1.453  0.020  1.453
 JFY  S12  C15   single    1.778  0.020  1.778
 JFY  S12  N11   single    1.664  0.020  1.664
 JFY  N11  C08   single    1.420  0.020  1.420
 JFY  C09  C08   aromatic  1.389  0.020  1.389
 JFY  C09  C10   aromatic  1.387  0.020  1.387
 JFY  C08  C07   aromatic  1.391  0.020  1.391
 JFY  C10  C05   aromatic  1.392  0.020  1.392
 JFY  C07  C06   aromatic  1.386  0.020  1.386
 JFY  C05  C06   aromatic  1.394  0.020  1.394
 JFY  C05  C03   single    1.510  0.020  1.510
 JFY  C04  C03   single    1.528  0.020  1.528
 JFY  C03  C02   single    1.535  0.020  1.535
 JFY  C02  C01   single    1.523  0.020  1.523
 JFY  C10  H101  single    0.930  0.020  1.080
 JFY  C15  H152  single    0.970  0.020  1.090
 JFY  C15  H153  single    0.970  0.020  1.090
 JFY  C15  H151  single    0.970  0.020  1.090
 JFY  C01  H013  single    0.970  0.020  1.090
 JFY  C01  H011  single    0.970  0.020  1.090
 JFY  C01  H012  single    0.970  0.020  1.090
 JFY  C02  H022  single    0.970  0.020  1.090
 JFY  C02  H021  single    0.970  0.020  1.090
 JFY  C03  H031  single    0.970  0.020  1.090
 JFY  C04  H043  single    0.970  0.020  1.090
 JFY  C04  H042  single    0.970  0.020  1.090
 JFY  C04  H041  single    0.970  0.020  1.090
 JFY  C06  H061  single    0.930  0.020  1.080
 JFY  C07  H071  single    0.930  0.020  1.080
 JFY  C09  H091  single    0.930  0.020  1.080
 JFY  N11  H111  single    0.890  0.020  1.040

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
 JFY  H101  C10  C09   118.95  3.000
 JFY  H101  C10  C05   119.37  3.000
 JFY  C09   C10  C05   121.67  3.000
 JFY  H151  C15  H153  110.11  3.000
 JFY  H151  C15  H152  110.37  3.000
 JFY  H153  C15  H152  109.74  3.000
 JFY  H151  C15  S12   109.19  3.000
 JFY  H153  C15  S12   107.98  3.000
 JFY  H152  C15  S12   109.40  3.000
 JFY  H021  C02  H022  106.26  3.000
 JFY  H021  C02  C03   109.10  3.000
 JFY  H022  C02  C03   108.37  3.000
 JFY  H021  C02  C01   109.83  3.000
 JFY  H022  C02  C01   109.05  3.000
 JFY  C03   C02  C01   113.94  3.000
 JFY  H031  C03  C05   107.14  3.000
 JFY  H031  C03  C04   107.70  3.000
 JFY  C05   C03  C04   111.92  3.000
 JFY  H031  C03  C02   107.39  3.000
 JFY  C04   C03  C02   112.35  3.000
 JFY  C05   C03  C02   110.07  3.000
 JFY  H041  C04  H042  107.49  3.000
 JFY  H041  C04  H043  107.93  3.000
 JFY  H042  C04  H043  107.23  3.000
 JFY  H041  C04  C03   111.13  3.000
 JFY  H042  C04  C03   111.08  3.000
 JFY  H043  C04  C03   111.78  3.000
 JFY  C06   C05  C03   121.59  3.000
 JFY  C03   C05  C10   120.56  3.000
 JFY  C06   C05  C10   117.83  3.000
 JFY  H061  C06  C07   118.58  3.000
 JFY  H061  C06  C05   120.31  3.000
 JFY  C07   C06  C05   121.11  3.000
 JFY  H071  C07  C08   119.85  3.000
 JFY  H071  C07  C06   119.94  3.000
 JFY  C08   C07  C06   120.21  3.000
 JFY  N11   C08  C09   120.03  3.000
 JFY  C09   C08  C07   119.44  3.000
 JFY  N11   C08  C07   120.51  3.000
 JFY  H091  C09  C08   120.23  3.000
 JFY  H091  C09  C10   120.04  3.000
 JFY  C08   C09  C10   119.72  3.000
 JFY  H111  N11  S12   111.25  3.000
 JFY  H111  N11  C08   114.47  3.000
 JFY  S12   N11  C08   119.69  3.000
 JFY  O14   S12  O13   119.65  3.000
 JFY  O14   S12  N11   107.43  3.000
 JFY  O13   S12  N11   105.69  3.000
 JFY  N11   S12  C15   106.22  3.000
 JFY  O14   S12  C15   108.18  3.000
 JFY  O13   S12  C15   108.90  3.000
 JFY  H012  C01  H011  107.22  3.000
 JFY  H012  C01  H013  107.58  3.000
 JFY  H011  C01  H013  107.63  3.000
 JFY  H012  C01  C02   110.73  3.000
 JFY  H011  C01  C02   112.36  3.000
 JFY  H013  C01  C02   111.10  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
 JFY  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 JFY  CONST_02  C07   C06  C05  C10    0.00   0.0  0
 JFY  CONST_03  C08   C09  C10  C05    0.00   0.0  0
 JFY  CONST_04  C08   C07  C06  C05    0.00   0.0  0
 JFY  CONST_05  C09   C08  C07  C06    0.00   0.0  0
 JFY  CONST_06  C09   C10  C05  C06    0.00   0.0  0
 JFY  CONST_07  N11   C08  C09  C10  180.00   0.0  0
 JFY  CONST_08  C09   C10  C05  C03  180.00   0.0  0
 JFY  CONST_09  C07   C06  C05  C03  180.00   0.0  0
 JFY  CONST_10  N11   C08  C07  C06  180.00   0.0  0
 JFY  CONST_11  H061  C06  C05  C10  180.00   0.0  0
 JFY  CONST_12  H091  C09  C10  C05  180.00   0.0  0
 JFY  CONST_13  H071  C07  C06  C05  180.00   0.0  0
 JFY  CONST_14  H101  C10  C05  C06  180.00   0.0  0
 JFY  Var_01    C08   N11  S12  C15  -65.92  30.0  3
 JFY  Var_02    H013  C01  C02  C03  -53.74  30.0  3
 JFY  Var_03    H152  C15  S12  N11   59.06  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JFY  chir_01  C03  C05  C04  C02  negativ

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
 JFY  plan-1  C10   0.020
 JFY  plan-1  C03   0.020
 JFY  plan-1  C05   0.020
 JFY  plan-1  C06   0.020
 JFY  plan-1  C07   0.020
 JFY  plan-1  C08   0.020
 JFY  plan-1  C09   0.020
 JFY  plan-1  N11   0.020
 JFY  plan-1  H101  0.020
 JFY  plan-1  H061  0.020
 JFY  plan-1  H071  0.020
 JFY  plan-1  H091  0.020
 JFY  plan-2  C08   0.020
 JFY  plan-2  N11   0.020
 JFY  plan-2  S12   0.020
 JFY  plan-2  H111  0.020

