# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:38:09 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1CCOCC1)[S](=O)(=O)c2ccc(C=O)cc2
#
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
 UXN  UXN  4-methanoyl-~{N}-methyl-~{N}-(oxan-4-yl)benzenesulfonamide  ligand  36  19  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UXN
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
 UXN  C01  C  C1    0   0.123  19.6813  21.5922   4.4529
 UXN  C02  C  CR6   0  -0.007  18.9574  21.5411   3.1665
 UXN  C03  C  CR16  0  -0.265  19.4055  20.6680   2.1774
 UXN  C04  C  CR16  0  -0.210  18.7504  20.5957   0.9615
 UXN  C05  C  CR6   0  -0.175  17.6442  21.4081   0.7470
 UXN  C09  C  CH3   0  -0.520  18.3619  20.8809  -2.9623
 UXN  C10  C  CH1   0  -0.056  18.1694  23.2032  -1.9971
 UXN  C11  C  CH2   0  -0.462  17.3617  23.8853  -3.1101
 UXN  C12  C  CH2   0  -0.186  18.0661  25.1711  -3.5516
 UXN  C14  C  CH2   0  -0.155  19.8616  25.0187  -2.0444
 UXN  C15  C  CH2   0  -0.529  19.6507  23.5067  -2.1825
 UXN  C16  C  CR16  0  -0.229  17.1832  22.2818   1.7219
 UXN  C17  C  CR16  0  -0.249  17.8459  22.3462   2.9361
 UXN  N08  N  N     0  -0.593  17.9102  21.7656  -1.9010
 UXN  O07  O  OS    0  -0.640  15.6873  22.2297  -0.7631
 UXN  O13  O  O2    0  -0.489  18.7396  25.7708  -2.4667
 UXN  O16  O  OS    0  -0.644  16.5095  19.8754  -1.0453
 UXN  S06  S  S     0   1.374  16.7907  21.2825  -0.8122
 UXN  H1   H  H     0   0.206  20.5447  20.9074   4.5212
 UXN  H4   H  HCR6  0   0.283  20.2703  20.0412   2.3597
 UXN  H5   H  HCR6  0   0.292  19.1040  19.9184   0.1948
 UXN  H6   H  HCH3  0   0.272  18.1734  19.8453  -2.6999
 UXN  H7   H  HCH3  0   0.240  17.8630  21.0897  -3.9103
 UXN  H8   H  HCH3  0   0.254  19.4354  20.9940  -3.0999
 UXN  H9   H  HCH1  0   0.272  17.8806  23.6437  -1.0386
 UXN  H10  H  HCH2  0   0.245  16.3521  24.0918  -2.7536
 UXN  H11  H  HCH2  0   0.240  17.2661  23.2244  -3.9744
 UXN  H12  H  HCH2  0   0.208  18.7628  24.9617  -4.3734
 UXN  H13  H  HCH2  0   0.241  17.3440  25.8978  -3.9254
 UXN  H14  H  HCH2  0   0.213  20.7585  25.3178  -2.6015
 UXN  H15  H  HCH2  0   0.227  20.0251  25.2761  -0.9957
 UXN  H16  H  HCH2  0   0.248  19.9915  23.1624  -3.1618
 UXN  H17  H  HCH2  0   0.264  20.2505  22.9862  -1.4334
 UXN  H18  H  HCR6  0   0.289  16.3201  22.9073   1.5428
 UXN  H19  H  HCR6  0   0.279  17.4954  23.0241   3.7031
 UXN  O18  O  O     0  -0.362  19.3789  22.3122   5.3724

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
 UXN  C12  C11  single    1.531  0.020  1.531
 UXN  C12  O13  single    1.411  0.020  1.411
 UXN  C11  C10  single    1.535  0.020  1.535
 UXN  O13  C14  single    1.415  0.020  1.415
 UXN  C09  N08  single    1.454  0.020  1.454
 UXN  C14  C15  single    1.533  0.020  1.533
 UXN  C10  C15  single    1.523  0.020  1.523
 UXN  C10  N08  single    1.464  0.020  1.464
 UXN  N08  S06  single    1.635  0.020  1.635
 UXN  O16  S06  double    1.454  0.020  1.454
 UXN  S06  O07  double    1.455  0.020  1.455
 UXN  S06  C05  single    1.782  0.020  1.782
 UXN  C04  C05  aromatic  1.389  0.020  1.389
 UXN  C04  C03  aromatic  1.383  0.020  1.383
 UXN  C05  C16  aromatic  1.388  0.020  1.388
 UXN  C03  C02  aromatic  1.393  0.020  1.393
 UXN  C16  C17  aromatic  1.385  0.020  1.385
 UXN  C02  C17  aromatic  1.392  0.020  1.392
 UXN  C02  C01  single    1.477  0.020  1.477
 UXN  C01  H1   single    0.930  0.020  1.080
 UXN  C03  H4   single    0.930  0.020  1.080
 UXN  C04  H5   single    0.930  0.020  1.080
 UXN  C09  H6   single    0.970  0.020  1.090
 UXN  C09  H7   single    0.970  0.020  1.090
 UXN  C09  H8   single    0.970  0.020  1.090
 UXN  C10  H9   single    0.970  0.020  1.090
 UXN  C11  H10  single    0.970  0.020  1.090
 UXN  C11  H11  single    0.970  0.020  1.090
 UXN  C12  H12  single    0.970  0.020  1.090
 UXN  C12  H13  single    0.970  0.020  1.090
 UXN  C14  H14  single    0.970  0.020  1.090
 UXN  C14  H15  single    0.970  0.020  1.090
 UXN  C15  H16  single    0.970  0.020  1.090
 UXN  C15  H17  single    0.970  0.020  1.090
 UXN  C16  H18  single    0.930  0.020  1.080
 UXN  C17  H19  single    0.930  0.020  1.080
 UXN  C01  O18  double    1.206  0.020  1.206

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
 UXN  O18  C01  H1   121.27  3.000
 UXN  O18  C01  C02  124.17  3.000
 UXN  H1   C01  C02  114.56  3.000
 UXN  C17  C02  C03  120.13  3.000
 UXN  C17  C02  C01  121.04  3.000
 UXN  C03  C02  C01  118.84  3.000
 UXN  H4   C03  C04  119.72  3.000
 UXN  H4   C03  C02  119.99  3.000
 UXN  C04  C03  C02  120.30  3.000
 UXN  H5   C04  C05  121.12  3.000
 UXN  H5   C04  C03  120.04  3.000
 UXN  C05  C04  C03  118.84  3.000
 UXN  S06  C05  C16  119.99  3.000
 UXN  C16  C05  C04  121.62  3.000
 UXN  S06  C05  C04  118.38  3.000
 UXN  H8   C09  H7   108.73  3.000
 UXN  H8   C09  H6   107.53  3.000
 UXN  H7   C09  H6   108.26  3.000
 UXN  H8   C09  N08  109.61  3.000
 UXN  H7   C09  N08  112.07  3.000
 UXN  H6   C09  N08  110.51  3.000
 UXN  H9   C10  N08  106.93  3.000
 UXN  H9   C10  C15  106.45  3.000
 UXN  N08  C10  C15  112.07  3.000
 UXN  H9   C10  C11  108.52  3.000
 UXN  N08  C10  C11  113.00  3.000
 UXN  C15  C10  C11  109.57  3.000
 UXN  H11  C11  H10  106.99  3.000
 UXN  H11  C11  C12  108.68  3.000
 UXN  H10  C11  C12  111.17  3.000
 UXN  H11  C11  C10  110.55  3.000
 UXN  H10  C11  C10  109.53  3.000
 UXN  C12  C11  C10  109.89  3.000
 UXN  H13  C12  H12  106.91  3.000
 UXN  H13  C12  O13  107.24  3.000
 UXN  H12  C12  O13  110.73  3.000
 UXN  H13  C12  C11  110.72  3.000
 UXN  H12  C12  C11  110.34  3.000
 UXN  O13  C12  C11  110.79  3.000
 UXN  H15  C14  H14  107.51  3.000
 UXN  H15  C14  O13  106.26  3.000
 UXN  H14  C14  O13  110.59  3.000
 UXN  H15  C14  C15  109.85  3.000
 UXN  H14  C14  C15  109.61  3.000
 UXN  O13  C14  C15  112.85  3.000
 UXN  H17  C15  H16  107.07  3.000
 UXN  H17  C15  C14  109.45  3.000
 UXN  H16  C15  C14  110.40  3.000
 UXN  H17  C15  C10  110.84  3.000
 UXN  H16  C15  C10  110.46  3.000
 UXN  C14  C15  C10  108.62  3.000
 UXN  H18  C16  C17  120.04  3.000
 UXN  H18  C16  C05  120.87  3.000
 UXN  C17  C16  C05  119.09  3.000
 UXN  H19  C17  C16  119.71  3.000
 UXN  H19  C17  C02  120.26  3.000
 UXN  C16  C17  C02  120.03  3.000
 UXN  S06  N08  C10  117.08  3.000
 UXN  S06  N08  C09  121.28  3.000
 UXN  C10  N08  C09  119.65  3.000
 UXN  C14  O13  C12  112.46  3.000
 UXN  O16  S06  O07  119.27  3.000
 UXN  O07  S06  N08  110.45  3.000
 UXN  O16  S06  N08  108.16  3.000
 UXN  O07  S06  C05  106.73  3.000
 UXN  O16  S06  C05  107.53  3.000
 UXN  N08  S06  C05  103.53  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
 UXN  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 UXN  CONST_02  C05  C16  C17  C02    0.00   0.0  0
 UXN  CONST_03  C16  C05  C04  C03    0.00   0.0  0
 UXN  CONST_04  C16  C17  C02  C03    0.00   0.0  0
 UXN  CONST_05  C17  C16  C05  C04    0.00   0.0  0
 UXN  CONST_06  C17  C02  C03  C04    0.00   0.0  0
 UXN  CONST_07  C04  C03  C02  C01  180.00   0.0  0
 UXN  CONST_08  C16  C17  C02  C01  180.00   0.0  0
 UXN  CONST_09  S06  C05  C04  C03  180.00   0.0  0
 UXN  CONST_10  S06  C05  C16  C17  180.00   0.0  0
 UXN  CONST_11  H5   C04  C03  C02  180.00   0.0  0
 UXN  CONST_12  H18  C16  C17  C02  180.00   0.0  0
 UXN  CONST_13  H19  C17  C02  C03  180.00   0.0  0
 UXN  CONST_14  H4   C03  C04  C05  180.00   0.0  0
 UXN  Var_01    O13  C12  C11  C10  -32.60  30.0  1
 UXN  Var_02    O13  C14  C15  C10  -30.47  30.0  1
 UXN  Var_03    C15  C14  O13  C12  -34.41  30.0  1
 UXN  Var_04    O18  C01  C02  C03  179.87  30.0  2
 UXN  Var_05    N08  S06  C05  C04  -63.56  30.0  1
 UXN  Var_06    C10  N08  S06  C05  -76.43  30.0  2
 UXN  Var_07    H6   C09  N08  C10  174.90  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
 UXN  chir_01  C10  C11  C15  N08  positiv

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
 UXN  plan-1  C01  0.020
 UXN  plan-1  C02  0.020
 UXN  plan-1  C03  0.020
 UXN  plan-1  C04  0.020
 UXN  plan-1  C05  0.020
 UXN  plan-1  C16  0.020
 UXN  plan-1  C17  0.020
 UXN  plan-1  S06  0.020
 UXN  plan-1  H4   0.020
 UXN  plan-1  H5   0.020
 UXN  plan-1  H18  0.020
 UXN  plan-1  H19  0.020
 UXN  plan-2  C01  0.020
 UXN  plan-2  C02  0.020
 UXN  plan-2  H1   0.020
 UXN  plan-2  O18  0.020

