# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 14:48:23 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (4-ethylphenyl)sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(N[S](O)(=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
 UA5  UA5  '(4-ethylphenyl)sulfamic acid'  ligand  24  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UA5
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
 UA5  O3   O  OS    0  -0.639   1.9540  -3.6456   4.2173
 UA5  S1   S  S     0   1.562   1.2865  -2.5264   4.8297
 UA5  O1   O  OS    0  -0.643   1.3643  -2.2835   6.2505
 UA5  O2   O  OS    0  -0.709  -0.2436  -2.7369   4.4106
 UA5  N1   N  NC1   0  -0.828   1.7947  -1.1532   4.0856
 UA5  C3   C  CR6   0   0.248   1.7977  -1.1058   2.6615
 UA5  C6   C  CR16  0  -0.253   0.7578  -0.5018   1.9668
 UA5  C2   C  CR16  0  -0.312   0.7993  -0.4365   0.5820
 UA5  C5   C  CR6   0   0.133   1.8611  -0.9858  -0.1327
 UA5  C7   C  CH2   0  -0.502   1.8780  -0.9685  -1.6355
 UA5  C8   C  CH3   0  -0.655   1.2220  -2.2153  -2.2265
 UA5  C4   C  CR16  0  -0.311   2.8920  -1.5922   0.5825
 UA5  C1   C  CR16  0  -0.232   2.8706  -1.6481   1.9669
 UA5  HO2  H  H     0   0.503  -0.8410  -2.1335   4.8822
 UA5  HN1  H  HNC1  0   0.429   1.4655  -0.3142   4.5533
 UA5  H6   H  HCR6  0   0.266  -0.0788  -0.0742   2.5054
 UA5  H2   H  HCR6  0   0.255  -0.0134   0.0445   0.0510
 UA5  H71  H  HCH2  0   0.242   1.3621  -0.0783  -2.0014
 UA5  H72  H  HCH2  0   0.242   2.9094  -0.8990  -1.9880
 UA5  H81  H  HCH3  0   0.227   1.7235  -3.1225  -1.8871
 UA5  H82  H  HCH3  0   0.233   1.2643  -2.1969  -3.3160
 UA5  H83  H  HCH3  0   0.227   0.1736  -2.2847  -1.9337
 UA5  H4   H  HCR6  0   0.253   3.7347  -2.0172   0.0505
 UA5  H1   H  HCR6  0   0.265   3.6923  -2.0988   2.5066

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
 UA5  O3  S1   double    1.440  0.020  1.440
 UA5  S1  N1   single    1.642  0.020  1.642
 UA5  S1  O1   double    1.443  0.020  1.443
 UA5  S1  O2   single    1.600  0.020  1.600
 UA5  O2  HO2  single    0.850  0.020  0.980
 UA5  N1  C3   single    1.425  0.020  1.425
 UA5  N1  HN1  single    0.890  0.020  1.040
 UA5  C3  C1   aromatic  1.388  0.020  1.388
 UA5  C3  C6   aromatic  1.389  0.020  1.389
 UA5  C6  C2   aromatic  1.387  0.020  1.387
 UA5  C6  H6   single    0.930  0.020  1.080
 UA5  C2  C5   aromatic  1.393  0.020  1.393
 UA5  C2  H2   single    0.930  0.020  1.080
 UA5  C5  C4   aromatic  1.394  0.020  1.394
 UA5  C5  C7   single    1.503  0.020  1.503
 UA5  C7  C8   single    1.528  0.020  1.528
 UA5  C7  H71  single    0.970  0.020  1.090
 UA5  C7  H72  single    0.970  0.020  1.090
 UA5  C8  H81  single    0.970  0.020  1.090
 UA5  C8  H82  single    0.970  0.020  1.090
 UA5  C8  H83  single    0.970  0.020  1.090
 UA5  C4  C1   aromatic  1.386  0.020  1.386
 UA5  C4  H4   single    0.930  0.020  1.080
 UA5  C1  H1   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
 UA5  N1   S1  O2   106.69  3.000
 UA5  O2   S1  O1   109.36  3.000
 UA5  N1   S1  O1   106.77  3.000
 UA5  O2   S1  O3   103.27  3.000
 UA5  O1   S1  O3   121.63  3.000
 UA5  N1   S1  O3   108.28  3.000
 UA5  HO2  O2  S1   112.28  3.000
 UA5  HN1  N1  C3   115.69  3.000
 UA5  HN1  N1  S1   112.44  3.000
 UA5  C3   N1  S1   118.77  3.000
 UA5  C1   C3  C6   119.88  3.000
 UA5  C6   C3  N1   120.85  3.000
 UA5  C1   C3  N1   119.25  3.000
 UA5  H6   C6  C2   120.07  3.000
 UA5  H6   C6  C3   120.09  3.000
 UA5  C2   C6  C3   119.83  3.000
 UA5  H2   C2  C5   119.70  3.000
 UA5  H2   C2  C6   119.20  3.000
 UA5  C5   C2  C6   121.10  3.000
 UA5  C4   C5  C7   120.66  3.000
 UA5  C7   C5  C2   121.13  3.000
 UA5  C4   C5  C2   118.18  3.000
 UA5  H72  C7  H71  106.63  3.000
 UA5  H72  C7  C8   109.42  3.000
 UA5  H71  C7  C8   109.44  3.000
 UA5  H72  C7  C5   109.51  3.000
 UA5  H71  C7  C5   109.83  3.000
 UA5  C8   C7  C5   111.87  3.000
 UA5  H83  C8  H82  107.86  3.000
 UA5  H83  C8  H81  107.79  3.000
 UA5  H82  C8  H81  107.88  3.000
 UA5  H83  C8  C7   111.15  3.000
 UA5  H82  C8  C7   110.86  3.000
 UA5  H81  C8  C7   111.16  3.000
 UA5  H4   C4  C1   119.13  3.000
 UA5  H4   C4  C5   119.61  3.000
 UA5  C1   C4  C5   121.26  3.000
 UA5  H1   C1  C4   120.24  3.000
 UA5  H1   C1  C3   120.02  3.000
 UA5  C4   C1  C3   119.74  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
 UA5  CONST_01  C5   C4  C1  C3    0.00   0.0  0
 UA5  CONST_02  C5   C2  C6  C3    0.00   0.0  0
 UA5  CONST_03  C4   C1  C3  C6    0.00   0.0  0
 UA5  CONST_04  C4   C5  C2  C6    0.00   0.0  0
 UA5  CONST_05  C1   C3  C6  C2    0.00   0.0  0
 UA5  CONST_06  C1   C4  C5  C2    0.00   0.0  0
 UA5  CONST_07  C4   C1  C3  N1  180.00   0.0  0
 UA5  CONST_08  C2   C6  C3  N1  180.00   0.0  0
 UA5  CONST_09  C7   C5  C2  C6  180.00   0.0  0
 UA5  CONST_10  C1   C4  C5  C7  180.00   0.0  0
 UA5  CONST_11  H4   C4  C1  C3  180.00   0.0  0
 UA5  CONST_12  H2   C2  C6  C3  180.00   0.0  0
 UA5  CONST_13  H1   C1  C3  C6  180.00   0.0  0
 UA5  CONST_14  H6   C6  C2  C5  180.00   0.0  0
 UA5  Var_01    C8   C7  C5  C2  -90.03  30.0  2
 UA5  Var_02    C3   N1  S1  O3   48.53  30.0  3
 UA5  Var_03    H81  C8  C7  C5  -58.66  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
 UA5  plan-1  N1   0.020
 UA5  plan-1  C3   0.020
 UA5  plan-1  C6   0.020
 UA5  plan-1  C2   0.020
 UA5  plan-1  C5   0.020
 UA5  plan-1  C7   0.020
 UA5  plan-1  C4   0.020
 UA5  plan-1  C1   0.020
 UA5  plan-1  H6   0.020
 UA5  plan-1  H2   0.020
 UA5  plan-1  H4   0.020
 UA5  plan-1  H1   0.020
 UA5  plan-2  S1   0.020
 UA5  plan-2  N1   0.020
 UA5  plan-2  C3   0.020
 UA5  plan-2  HN1  0.020

