# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:46:05 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-[(thiophen-2-yl)methyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(NCc1sccc1)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
 JNA  JNA  N-[(thiophen-2-yl)methyl]benzenesulfonamide  ligand  27  16  .  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_JNA
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
 JNA  C13   C  CR16  0  -0.243   3.8535  -1.2227  -1.1280
 JNA  C15   C  CR16  0  -0.243   3.5085  -1.5432   1.2343
 JNA  O01   O  OS    0  -0.650   1.4247   2.3824  -1.0145
 JNA  S02   S  S     0   1.374   1.0912   1.4498   0.0477
 JNA  O03   O  OS    0  -0.651   0.9215   1.9238   1.4107
 JNA  N04   N  NC1   0  -0.728  -0.3326   0.7441  -0.3968
 JNA  C05   C  CH2   0  -0.342  -0.9212  -0.2712   0.4731
 JNA  C06   C  CR5   0  -0.164  -2.3064  -0.5777   0.0167
 JNA  C07   C  CR15  0  -0.226  -2.8528  -1.7998  -0.2332
 JNA  C08   C  CR15  0  -0.182  -4.2201  -1.7261  -0.6199
 JNA  C09   C  CR15  0  -0.466  -4.6798  -0.4466  -0.6622
 JNA  S10   S  S2    0   0.222  -3.4600   0.6785  -0.2299
 JNA  C11   C  CR6   0  -0.198   2.3082   0.1612   0.0621
 JNA  C12   C  CR16  0  -0.234   2.9339  -0.1859  -1.1299
 JNA  C14   C  CR16  0  -0.235   4.1393  -1.9008   0.0509
 JNA  C16   C  CR16  0  -0.233   2.5870  -0.5055   1.2480
 JNA  H131  H  HCR6  0   0.275   4.3513  -1.4970  -2.0482
 JNA  H151  H  HCR6  0   0.274   3.7342  -2.0682   2.1526
 JNA  H041  H  HNC1  0   0.417  -0.3329   0.4867  -1.3792
 JNA  H052  H  HCH2  0   0.267  -0.3430  -1.2007   0.4855
 JNA  H051  H  HCH2  0   0.287  -0.9356   0.1193   1.4912
 JNA  H071  H  HCR5  0   0.267  -2.2973  -2.7231  -0.1419
 JNA  H081  H  HCR5  0   0.268  -4.8268  -2.5869  -0.8617
 JNA  H091  H  HCR5  0   0.297  -5.6655  -0.1020  -0.9338
 JNA  H121  H  HCR6  0   0.286   2.7184   0.3436  -2.0485
 JNA  H141  H  HCR6  0   0.274   4.8590  -2.7083   0.0464
 JNA  H161  H  HCR6  0   0.288   2.1052  -0.2229   2.1741

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
 JNA  C08  C07   aromatic  1.423  0.020  1.423
 JNA  C08  C09   aromatic  1.360  0.020  1.360
 JNA  C07  C06   aromatic  1.362  0.020  1.362
 JNA  C09  S10   aromatic  1.715  0.020  1.715
 JNA  C06  S10   aromatic  1.723  0.020  1.723
 JNA  C06  C05   single    1.490  0.020  1.490
 JNA  C05  N04   single    1.461  0.020  1.461
 JNA  O03  S02   double    1.453  0.020  1.453
 JNA  N04  S02   single    1.650  0.020  1.650
 JNA  S02  O01   double    1.452  0.020  1.452
 JNA  S02  C11   single    1.773  0.020  1.773
 JNA  C16  C11   aromatic  1.389  0.020  1.389
 JNA  C16  C15   aromatic  1.388  0.020  1.388
 JNA  C11  C12   aromatic  1.390  0.020  1.390
 JNA  C15  C14   aromatic  1.388  0.020  1.388
 JNA  C12  C13   aromatic  1.386  0.020  1.386
 JNA  C14  C13   aromatic  1.390  0.020  1.390
 JNA  C13  H131  single    0.930  0.020  1.080
 JNA  C15  H151  single    0.930  0.020  1.080
 JNA  N04  H041  single    0.890  0.020  1.040
 JNA  C05  H052  single    0.970  0.020  1.090
 JNA  C05  H051  single    0.970  0.020  1.090
 JNA  C07  H071  single    0.930  0.020  1.080
 JNA  C08  H081  single    0.930  0.020  1.080
 JNA  C09  H091  single    0.930  0.020  1.080
 JNA  C12  H121  single    0.930  0.020  1.080
 JNA  C14  H141  single    0.930  0.020  1.080
 JNA  C16  H161  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
 JNA  H131  C13  C14   120.22  3.000
 JNA  H131  C13  C12   119.61  3.000
 JNA  C14   C13  C12   120.18  3.000
 JNA  H151  C15  C16   119.54  3.000
 JNA  H151  C15  C14   120.27  3.000
 JNA  C16   C15  C14   120.19  3.000
 JNA  C11   S02  N04   106.48  3.000
 JNA  C11   S02  O03   108.04  3.000
 JNA  N04   S02  O03   106.95  3.000
 JNA  C11   S02  O01   108.36  3.000
 JNA  N04   S02  O01   106.01  3.000
 JNA  O03   S02  O01   120.23  3.000
 JNA  H041  N04  C05   113.56  3.000
 JNA  H041  N04  S02   111.67  3.000
 JNA  C05   N04  S02   118.98  3.000
 JNA  H051  C05  H052  107.48  3.000
 JNA  H051  C05  C06   110.32  3.000
 JNA  H052  C05  C06   108.65  3.000
 JNA  H051  C05  N04   108.20  3.000
 JNA  H052  C05  N04   112.58  3.000
 JNA  C06   C05  N04   109.58  3.000
 JNA  S10   C06  C07   111.06  3.000
 JNA  S10   C06  C05   121.07  3.000
 JNA  C07   C06  C05   127.86  3.000
 JNA  H071  C07  C08   124.11  3.000
 JNA  H071  C07  C06   122.99  3.000
 JNA  C08   C07  C06   112.90  3.000
 JNA  H081  C08  C09   123.55  3.000
 JNA  H081  C08  C07   124.00  3.000
 JNA  C09   C08  C07   112.45  3.000
 JNA  H091  C09  S10   120.25  3.000
 JNA  H091  C09  C08   128.10  3.000
 JNA  S10   C09  C08   111.65  3.000
 JNA  C09   S10  C06    91.95  3.000
 JNA  C16   C11  C12   121.47  3.000
 JNA  C12   C11  S02   118.92  3.000
 JNA  C16   C11  S02   119.59  3.000
 JNA  H121  C12  C11   121.07  3.000
 JNA  H121  C12  C13   119.96  3.000
 JNA  C11   C12  C13   118.96  3.000
 JNA  H141  C14  C15   119.89  3.000
 JNA  H141  C14  C13   119.84  3.000
 JNA  C15   C14  C13   120.27  3.000
 JNA  H161  C16  C11   121.09  3.000
 JNA  H161  C16  C15   119.98  3.000
 JNA  C11   C16  C15   118.93  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
 JNA  CONST_01  C16   C11  C12  C13    0.00   0.0  0
 JNA  CONST_02  C16   C15  C14  C13    0.00   0.0  0
 JNA  CONST_03  C12   C11  C16  C15    0.00   0.0  0
 JNA  CONST_04  C12   C13  C14  C15    0.00   0.0  0
 JNA  CONST_05  C09   C08  C07  C06    0.00   0.0  0
 JNA  CONST_06  C08   C09  S10  C06    0.00   0.0  0
 JNA  CONST_07  S10   C09  C08  C07    0.00   0.0  0
 JNA  CONST_08  C09   S10  C06  C07    0.00   0.0  0
 JNA  CONST_09  S10   C06  C07  C08    0.00   0.0  0
 JNA  CONST_10  C14   C15  C16  C11    0.00   0.0  0
 JNA  CONST_11  C14   C13  C12  C11    0.00   0.0  0
 JNA  CONST_12  S02   C11  C12  C13  180.00   0.0  0
 JNA  CONST_13  S02   C11  C16  C15  180.00   0.0  0
 JNA  CONST_14  C08   C07  C06  C05  180.00   0.0  0
 JNA  CONST_15  C09   S10  C06  C05  180.00   0.0  0
 JNA  CONST_16  H151  C15  C14  C13  180.00   0.0  0
 JNA  CONST_17  H131  C13  C14  C15  180.00   0.0  0
 JNA  CONST_18  H081  C08  C07  C06  180.00   0.0  0
 JNA  CONST_19  H091  C09  S10  C06  180.00   0.0  0
 JNA  CONST_20  H071  C07  C08  C09  180.00   0.0  0
 JNA  CONST_21  H161  C16  C11  C12  180.00   0.0  0
 JNA  CONST_22  H141  C14  C13  C12  180.00   0.0  0
 JNA  CONST_23  H121  C12  C13  C14  180.00   0.0  0
 JNA  Var_01    C16   C11  S02  O01  152.37  30.0  2
 JNA  Var_02    C07   C06  C05  N04  129.23  30.0  2
 JNA  Var_03    C06   C05  N04  S02  169.38  30.0  1
 JNA  Var_04    C11   S02  N04  C05   63.76  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
 JNA  plan-1  C05   0.020
 JNA  plan-1  C06   0.020
 JNA  plan-1  C07   0.020
 JNA  plan-1  C08   0.020
 JNA  plan-1  C09   0.020
 JNA  plan-1  S10   0.020
 JNA  plan-1  H071  0.020
 JNA  plan-1  H081  0.020
 JNA  plan-1  H091  0.020
 JNA  plan-2  C13   0.020
 JNA  plan-2  C15   0.020
 JNA  plan-2  S02   0.020
 JNA  plan-2  C11   0.020
 JNA  plan-2  C12   0.020
 JNA  plan-2  C14   0.020
 JNA  plan-2  C16   0.020
 JNA  plan-2  H131  0.020
 JNA  plan-2  H151  0.020
 JNA  plan-2  H121  0.020
 JNA  plan-2  H141  0.020
 JNA  plan-2  H161  0.020

