# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:49:21 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: (5-methanoyl-2-nitro-phenyl) methanesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Oc1cc(C=O)ccc1[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
 UHZ  UHZ  "(5-methanoyl-2-nitro-phenyl) methanesulfonate"  ligand  23  16  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UHZ
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
 UHZ  C03  C  CR6    0   0.198  17.2218  21.0737   1.1780
 UHZ  C04  C  CR16   0  -0.263  16.8540  21.6047   2.4076
 UHZ  C05  C  CR16   0  -0.263  17.7570  21.6067   3.4509
 UHZ  C06  C  CR6    0   0.009  19.0419  21.1104   3.2530
 UHZ  C07  C  CR16   0  -0.343  19.4122  20.5977   2.0183
 UHZ  C08  C  CR6    0   0.389  18.5022  20.5618   0.9742
 UHZ  C12  C  CH3    0  -0.796  18.8576  18.4437  -2.2065
 UHZ  C14  C  C1     0   0.132  20.0452  21.1267   4.3428
 UHZ  N02  N  N      1   0.348  16.2342  21.1040   0.1059
 UHZ  O01  O  O     -1  -0.359  15.4291  22.0026   0.1304
 UHZ  O09  O  OC2    0  -0.585  18.9009  20.1070  -0.2486
 UHZ  O11  O  OS     0  -0.616  17.8988  17.8436   0.2128
 UHZ  O13  O  OS     0  -0.614  20.3581  18.0864  -0.0583
 UHZ  O16  O  O      0  -0.361  16.2666  20.2363  -0.7294
 UHZ  S10  S  S      0   1.398  19.0206  18.4671  -0.4492
 UHZ  H1   H  HCR6   0   0.312  15.8599  22.0024   2.5524
 UHZ  H2   H  HCR6   0   0.292  17.4641  22.0055   4.4123
 UHZ  H3   H  HCR6   0   0.310  20.4232  20.2430   1.8556
 UHZ  H4   H  HCH3   0   0.319  18.9731  17.4064  -2.5172
 UHZ  H5   H  HCH3   0   0.313  17.8760  18.8143  -2.4871
 UHZ  H6   H  HCH3   0   0.314  19.6454  19.0507  -2.6468
 UHZ  H7   H  H      0   0.216  21.0376  20.7340   4.0637
 UHZ  O1   O  O      0  -0.350  19.8164  21.5344   5.4527

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
 UHZ  C12  S10  single    1.765  0.020  1.765
 UHZ  O16  N02  double    1.205  0.020  1.205
 UHZ  S10  O09  single    1.656  0.020  1.656
 UHZ  S10  O13  deloc     1.445  0.020  1.445
 UHZ  S10  O11  deloc     1.444  0.020  1.444
 UHZ  O09  C08  single    1.364  0.020  1.364
 UHZ  N02  O01  single    1.207  0.020  1.207
 UHZ  N02  C03  single    1.458  0.020  1.458
 UHZ  C08  C03  aromatic  1.394  0.020  1.394
 UHZ  C08  C07  aromatic  1.385  0.020  1.385
 UHZ  C03  C04  aromatic  1.389  0.020  1.389
 UHZ  C07  C06  aromatic  1.387  0.020  1.387
 UHZ  C04  C05  aromatic  1.380  0.020  1.380
 UHZ  C06  C05  aromatic  1.392  0.020  1.392
 UHZ  C06  C14  single    1.481  0.020  1.481
 UHZ  C04  H1   single    0.930  0.020  1.080
 UHZ  C05  H2   single    0.930  0.020  1.080
 UHZ  C07  H3   single    0.930  0.020  1.080
 UHZ  C12  H4   single    0.970  0.020  1.090
 UHZ  C12  H5   single    0.970  0.020  1.090
 UHZ  C12  H6   single    0.970  0.020  1.090
 UHZ  C14  H7   single    0.930  0.020  1.080
 UHZ  C14  O1   double    1.204  0.020  1.204

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
 UHZ  N02  C03  C08  121.49  3.000
 UHZ  C08  C03  C04  120.86  3.000
 UHZ  N02  C03  C04  117.62  3.000
 UHZ  H1   C04  C05  120.02  3.000
 UHZ  H1   C04  C03  120.19  3.000
 UHZ  C05  C04  C03  119.78  3.000
 UHZ  H2   C05  C06  120.54  3.000
 UHZ  H2   C05  C04  119.70  3.000
 UHZ  C06  C05  C04  119.75  3.000
 UHZ  C14  C06  C07  118.56  3.000
 UHZ  C14  C06  C05  121.12  3.000
 UHZ  C07  C06  C05  120.32  3.000
 UHZ  H3   C07  C08  119.42  3.000
 UHZ  H3   C07  C06  120.24  3.000
 UHZ  C08  C07  C06  120.33  3.000
 UHZ  O09  C08  C07  119.48  3.000
 UHZ  C07  C08  C03  118.93  3.000
 UHZ  O09  C08  C03  121.46  3.000
 UHZ  H6   C12  H5   111.07  3.000
 UHZ  H6   C12  H4   109.83  3.000
 UHZ  H5   C12  H4   110.32  3.000
 UHZ  H6   C12  S10  109.20  3.000
 UHZ  H5   C12  S10  109.64  3.000
 UHZ  H4   C12  S10  106.67  3.000
 UHZ  O1   C14  H7   121.64  3.000
 UHZ  O1   C14  C06  123.57  3.000
 UHZ  H7   C14  C06  114.78  3.000
 UHZ  O16  N02  O01  124.63  3.000
 UHZ  O01  N02  C03  116.91  3.000
 UHZ  O16  N02  C03  118.46  3.000
 UHZ  S10  O09  C08  117.37  3.000
 UHZ  O13  S10  O11  118.78  3.000
 UHZ  O11  S10  O09  108.41  3.000
 UHZ  O13  S10  O09  107.16  3.000
 UHZ  O11  S10  C12  112.27  3.000
 UHZ  O13  S10  C12  110.57  3.000
 UHZ  O09  S10  C12   97.30  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
 UHZ  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 UHZ  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 UHZ  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 UHZ  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 UHZ  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 UHZ  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 UHZ  CONST_07  O09  C08  C03  C04   180.00   0.0  0
 UHZ  CONST_08  C14  C06  C05  C04   180.00   0.0  0
 UHZ  CONST_09  N02  C03  C04  C05   180.00   0.0  0
 UHZ  CONST_10  O09  C08  C07  C06   180.00   0.0  0
 UHZ  CONST_11  N02  C03  C08  C07   180.00   0.0  0
 UHZ  CONST_12  C14  C06  C07  C08   180.00   0.0  0
 UHZ  CONST_13  H3   C07  C08  C03   180.00   0.0  0
 UHZ  CONST_14  H2   C05  C04  C03   180.00   0.0  0
 UHZ  CONST_15  H3   C07  C06  C05   180.00   0.0  0
 UHZ  CONST_16  H1   C04  C05  C06   180.00   0.0  0
 UHZ  CONST_17  H2   C05  C06  C07   180.00   0.0  0
 UHZ  CONST_18  H1   C04  C03  C08   180.00   0.0  0
 UHZ  Var_01    S10  O09  C08  C03  -105.91  30.0  2
 UHZ  Var_02    O1   C14  C06  C05     1.53  30.0  2
 UHZ  Var_03    S10  O09  C08  C07    78.29  30.0  2
 UHZ  Var_04    O1   C14  C06  C07  -179.01  30.0  2
 UHZ  Var_05    H7   C14  C06  C05  -178.36  30.0  2
 UHZ  Var_06    H7   C14  C06  C07     1.10  30.0  2
 UHZ  Var_07    C12  S10  O09  C08   157.11  30.0  1
 UHZ  Var_08    O13  S10  O09  C08   -88.67  30.0  1
 UHZ  Var_09    O11  S10  O09  C08    40.67  30.0  1
 UHZ  Var_10    H4   C12  S10  O09   176.89  30.0  3
 UHZ  Var_11    H5   C12  S10  O09   -63.66  30.0  3
 UHZ  Var_12    H6   C12  S10  O09    58.25  30.0  3
 UHZ  Var_13    H4   C12  S10  O11   -69.75  30.0  3
 UHZ  Var_14    H5   C12  S10  O11    49.70  30.0  3
 UHZ  Var_15    H6   C12  S10  O11   171.61  30.0  3
 UHZ  Var_16    H4   C12  S10  O13    65.43  30.0  3
 UHZ  Var_17    H5   C12  S10  O13  -175.11  30.0  3
 UHZ  Var_18    H6   C12  S10  O13   -53.21  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
 UHZ  plan-1  C03  0.020
 UHZ  plan-1  C04  0.020
 UHZ  plan-1  C05  0.020
 UHZ  plan-1  C06  0.020
 UHZ  plan-1  C07  0.020
 UHZ  plan-1  C08  0.020
 UHZ  plan-1  C14  0.020
 UHZ  plan-1  N02  0.020
 UHZ  plan-1  O09  0.020
 UHZ  plan-1  H1   0.020
 UHZ  plan-1  H2   0.020
 UHZ  plan-1  H3   0.020
 UHZ  plan-2  C03  0.020
 UHZ  plan-2  N02  0.020
 UHZ  plan-2  O01  0.020
 UHZ  plan-2  O16  0.020
 UHZ  plan-3  C06  0.020
 UHZ  plan-3  C14  0.020
 UHZ  plan-3  H7   0.020
 UHZ  plan-3  O1   0.020

