# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:24:59 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-[(4-sulfamoylphenyl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1ccc(cc1)[S](N)(=O)=O
#
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
 T0S  T0S  N-[(4-sulfamoylphenyl)methyl]acetamide  ligand  27  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T0S
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
 T0S  C10   C  CR16  0  -0.159   0.6288   0.8539  -0.0019
 T0S  C01   C  CH3   0  -0.787  -5.0705   0.8841  -1.4714
 T0S  C02   C  C     0   0.492  -4.2352   0.6450  -0.2388
 T0S  C05   C  CH2   0  -0.311  -2.6363  -0.9037   0.8193
 T0S  C06   C  CR6   0   0.026  -1.1708  -0.6535   0.5625
 T0S  C07   C  CR16  0  -0.297  -0.2546  -1.6913   0.6723
 T0S  C08   C  CR16  0  -0.200   1.1000  -1.4740   0.4547
 T0S  C09   C  CR6   0  -0.286   1.5284  -0.2011   0.1200
 T0S  C11   C  CR16  0  -0.297  -0.7146   0.6216   0.2225
 T0S  N04   N  NH1   0  -0.673  -3.4832  -0.4704  -0.2648
 T0S  N15   N  NC2   0  -0.874   3.6187   1.0821   1.0867
 T0S  O03   O  O     0  -0.321  -4.2606   1.4120   0.7151
 T0S  O13   O  OS    0  -0.609   3.9398  -1.1808  -0.1452
 T0S  O14   O  OS    0  -0.619   3.3936   0.9194  -1.3806
 T0S  S12   S  S     0   1.343   3.2440   0.1007  -0.1853
 T0S  H101  H  HCR6  0   0.291   0.9691   1.8480  -0.2604
 T0S  H013  H  HCH3  0   0.192  -4.8758   0.1746  -2.2734
 T0S  H011  H  HCH3  0   0.273  -6.1265   0.8225  -1.2052
 T0S  H012  H  HCH3  0   0.252  -4.8879   1.8921  -1.8433
 T0S  H051  H  HCH2  0   0.247  -2.7983  -1.9685   0.9912
 T0S  H052  H  HCH2  0   0.283  -2.9457  -0.3851   1.7273
 T0S  H071  H  HCR6  0   0.270  -0.5965  -2.6863   0.9293
 T0S  H081  H  HCR6  0   0.287   1.8001  -2.2932   0.5426
 T0S  H111  H  HCR6  0   0.243  -1.4123   1.4450   0.1413
 T0S  H041  H  HNH1  0   0.406  -3.4927  -1.0387  -1.0965
 T0S  H152  H  HNC2  0   0.433   4.4947   1.5745   0.9318
 T0S  H151  H  HNC2  0   0.395   3.6473   0.5823   1.9703

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
 T0S  C02  C01   single    1.508  0.020  1.508
 T0S  O03  C02   double    1.224  0.020  1.224
 T0S  N04  C02   single    1.345  0.020  1.345
 T0S  C05  N04   single    1.442  0.020  1.442
 T0S  C06  C05   single    1.509  0.020  1.509
 T0S  C07  C06   aromatic  1.389  0.020  1.389
 T0S  C08  C07   aromatic  1.389  0.020  1.389
 T0S  C09  C08   aromatic  1.384  0.020  1.384
 T0S  C11  C10   aromatic  1.382  0.020  1.382
 T0S  C10  C09   aromatic  1.392  0.020  1.392
 T0S  S12  C09   single    1.768  0.020  1.768
 T0S  O13  S12   double    1.459  0.020  1.459
 T0S  O14  S12   double    1.456  0.020  1.456
 T0S  N15  S12   single    1.650  0.020  1.650
 T0S  C06  C11   aromatic  1.396  0.020  1.396
 T0S  C10  H101  single    0.930  0.020  1.080
 T0S  C01  H013  single    0.970  0.020  1.090
 T0S  C01  H011  single    0.970  0.020  1.090
 T0S  C01  H012  single    0.970  0.020  1.090
 T0S  C05  H051  single    0.970  0.020  1.090
 T0S  C05  H052  single    0.970  0.020  1.090
 T0S  C07  H071  single    0.930  0.020  1.080
 T0S  C08  H081  single    0.930  0.020  1.080
 T0S  C11  H111  single    0.930  0.020  1.080
 T0S  N04  H041  single    0.860  0.020  1.020
 T0S  N15  H152  single    0.890  0.020  1.040
 T0S  N15  H151  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
 T0S  H101  C10  C11   119.93  3.000
 T0S  H101  C10  C09   120.93  3.000
 T0S  C11   C10  C09   119.13  3.000
 T0S  H012  C01  H011  107.32  3.000
 T0S  H012  C01  H013  108.76  3.000
 T0S  H011  C01  H013  108.43  3.000
 T0S  H012  C01  C02   109.44  3.000
 T0S  H011  C01  C02   109.13  3.000
 T0S  H013  C01  C02   113.57  3.000
 T0S  O03   C02  N04   123.09  3.000
 T0S  N04   C02  C01   115.17  3.000
 T0S  O03   C02  C01   121.74  3.000
 T0S  H052  C05  H051  106.91  3.000
 T0S  H052  C05  N04   108.44  3.000
 T0S  H051  C05  N04   108.93  3.000
 T0S  H052  C05  C06   109.79  3.000
 T0S  H051  C05  C06   109.46  3.000
 T0S  N04   C05  C06   113.12  3.000
 T0S  C11   C06  C07   119.09  3.000
 T0S  C11   C06  C05   120.68  3.000
 T0S  C07   C06  C05   120.23  3.000
 T0S  H071  C07  C08   119.26  3.000
 T0S  H071  C07  C06   119.80  3.000
 T0S  C08   C07  C06   120.94  3.000
 T0S  H081  C08  C09   121.06  3.000
 T0S  H081  C08  C07   120.01  3.000
 T0S  C09   C08  C07   118.92  3.000
 T0S  S12   C09  C08   119.93  3.000
 T0S  S12   C09  C10   118.85  3.000
 T0S  C08   C09  C10   121.21  3.000
 T0S  H111  C11  C06   120.16  3.000
 T0S  H111  C11  C10   119.13  3.000
 T0S  C06   C11  C10   120.72  3.000
 T0S  H041  N04  C05   117.17  3.000
 T0S  H041  N04  C02   118.58  3.000
 T0S  C05   N04  C02   124.25  3.000
 T0S  H151  N15  H152  110.28  3.000
 T0S  H151  N15  S12   112.61  3.000
 T0S  H152  N15  S12   111.49  3.000
 T0S  O14   S12  O13   117.87  3.000
 T0S  O14   S12  N15   105.96  3.000
 T0S  O13   S12  N15   113.14  3.000
 T0S  N15   S12  C09   100.88  3.000
 T0S  O14   S12  C09   109.71  3.000
 T0S  O13   S12  C09   107.94  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
 T0S  CONST_01  C07   C06  C11  C10     0.00   0.0  0
 T0S  CONST_02  C07   C08  C09  C10     0.00   0.0  0
 T0S  CONST_03  C09   C08  C07  C06     0.00   0.0  0
 T0S  CONST_04  C09   C10  C11  C06     0.00   0.0  0
 T0S  CONST_05  C11   C06  C07  C08     0.00   0.0  0
 T0S  CONST_06  C11   C10  C09  C08     0.00   0.0  0
 T0S  CONST_07  C05   C06  C11  C10   180.00   0.0  0
 T0S  CONST_08  C08   C07  C06  C05   180.00   0.0  0
 T0S  CONST_09  S12   C09  C08  C07   180.00   0.0  0
 T0S  CONST_10  S12   C09  C10  C11   180.00   0.0  0
 T0S  CONST_11  H081  C08  C09  C10   180.00   0.0  0
 T0S  CONST_12  H101  C10  C11  C06   180.00   0.0  0
 T0S  CONST_13  H111  C11  C06  C07   180.00   0.0  0
 T0S  CONST_14  H071  C07  C08  C09   180.00   0.0  0
 T0S  CONST_15  C05   N04  C02  C01   180.00   0.0  0
 T0S  CONST_16  O03   C02  N04  C05     0.00   0.0  0
 T0S  CONST_17  H041  N04  C02  C01     0.00   0.0  0
 T0S  Var_01    O13   S12  C09  C10  -173.51  30.0  2
 T0S  Var_02    N04   C05  C06  C07  -126.60  30.0  2
 T0S  Var_03    C06   C05  N04  C02  -104.30  30.0  1
 T0S  Var_04    H152  N15  S12  C09  -163.38  30.0  3
 T0S  Var_05    H013  C01  C02  N04    -6.22  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
 T0S  plan-1  C10   0.020
 T0S  plan-1  C05   0.020
 T0S  plan-1  C06   0.020
 T0S  plan-1  C07   0.020
 T0S  plan-1  C08   0.020
 T0S  plan-1  C09   0.020
 T0S  plan-1  C11   0.020
 T0S  plan-1  S12   0.020
 T0S  plan-1  H101  0.020
 T0S  plan-1  H071  0.020
 T0S  plan-1  H081  0.020
 T0S  plan-1  H111  0.020
 T0S  plan-2  C01   0.020
 T0S  plan-2  C02   0.020
 T0S  plan-2  C05   0.020
 T0S  plan-2  N04   0.020
 T0S  plan-2  O03   0.020
 T0S  plan-2  H041  0.020

