# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:27:08 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
#
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
 UVN  UVN  4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde  ligand  30  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UVN
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
 UVN  C01  C  C1    0   0.125  -21.5989  -20.8685  -4.4492
 UVN  C02  C  CR6   0  -0.001  -22.5641  -20.8625  -3.3306
 UVN  C03  C  CR16  0  -0.265  -22.7272  -19.6967  -2.5899
 UVN  C04  C  CR16  0  -0.212  -23.6110  -19.6627  -1.5237
 UVN  C05  C  CR6   0  -0.196  -24.3254  -20.8118  -1.2126
 UVN  C09  C  CH2   0  -0.344  -23.3686  -20.3319   1.9166
 UVN  C10  C  CH2   0  -0.247  -23.0916  -20.6242   3.3729
 UVN  C12  C  C     0   0.520  -23.2112  -23.0267   2.7586
 UVN  C13  C  CH2   0  -0.411  -23.9335  -22.6484   1.4773
 UVN  C16  C  CR16  0  -0.219  -24.1851  -21.9820  -1.9533
 UVN  C17  C  CR16  0  -0.251  -23.2986  -22.0032  -3.0135
 UVN  N08  N  N     0  -0.579  -24.3955  -21.2675   1.4727
 UVN  N11  N  NH1   0  -0.622  -22.8180  -22.0331   3.5639
 UVN  O07  O  OS    0  -0.636  -26.3624  -21.8670   0.0588
 UVN  S06  S  S     0   1.381  -25.3767  -20.8144   0.2179
 UVN  H1   H  H     0   0.208  -21.0880  -19.9053  -4.6216
 UVN  H4   H  HCR6  0   0.285  -22.1619  -18.8085  -2.8454
 UVN  H5   H  HCR6  0   0.296  -23.7364  -18.7511  -0.9558
 UVN  H6   H  HCH2  0   0.261  -22.4559  -20.4349   1.3173
 UVN  H7   H  HCH2  0   0.293  -23.7215  -19.3074   1.8279
 UVN  H8   H  HCH2  0   0.267  -22.2234  -20.0504   3.6961
 UVN  H9   H  HCH2  0   0.252  -23.9443  -20.3114   3.9805
 UVN  H10  H  HCH2  0   0.307  -24.7778  -23.3266   1.3731
 UVN  H11  H  HCH2  0   0.280  -23.2341  -22.8500   0.6536
 UVN  H12  H  HCR6  0   0.297  -24.7608  -22.8653  -1.7133
 UVN  H13  H  HCR6  0   0.281  -23.1821  -22.9075  -3.5959
 UVN  H14  H  HNH1  0   0.405  -22.3547  -22.3057   4.4190
 UVN  O1   O  O     0  -0.359  -21.3652  -21.8339  -5.1330
 UVN  O14  O  O     0  -0.484  -22.9828  -24.2052   2.9810
 UVN  O15  O  OS    0  -0.633  -25.7983  -19.4508   0.4757

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
 UVN  C01  C02  single    1.477  0.020  1.477
 UVN  C02  C17  aromatic  1.393  0.020  1.393
 UVN  C02  C03  aromatic  1.391  0.020  1.391
 UVN  C17  C16  aromatic  1.382  0.020  1.382
 UVN  C03  C04  aromatic  1.385  0.020  1.385
 UVN  C16  C05  aromatic  1.392  0.020  1.392
 UVN  C04  C05  aromatic  1.388  0.020  1.388
 UVN  C05  S06  single    1.775  0.020  1.775
 UVN  O07  S06  double    1.451  0.020  1.451
 UVN  S06  O15  double    1.450  0.020  1.450
 UVN  S06  N08  single    1.656  0.020  1.656
 UVN  C13  N08  single    1.456  0.020  1.456
 UVN  C13  C12  single    1.519  0.020  1.519
 UVN  N08  C09  single    1.458  0.020  1.458
 UVN  C09  C10  single    1.511  0.020  1.511
 UVN  C12  O14  double    1.221  0.020  1.221
 UVN  C12  N11  single    1.338  0.020  1.338
 UVN  C10  N11  single    1.448  0.020  1.448
 UVN  C01  H1   single    0.930  0.020  1.080
 UVN  C03  H4   single    0.930  0.020  1.080
 UVN  C04  H5   single    0.930  0.020  1.080
 UVN  C09  H6   single    0.970  0.020  1.090
 UVN  C09  H7   single    0.970  0.020  1.090
 UVN  C10  H8   single    0.970  0.020  1.090
 UVN  C10  H9   single    0.970  0.020  1.090
 UVN  C13  H10  single    0.970  0.020  1.090
 UVN  C13  H11  single    0.970  0.020  1.090
 UVN  C16  H12  single    0.930  0.020  1.080
 UVN  C17  H13  single    0.930  0.020  1.080
 UVN  N11  H14  single    0.860  0.020  1.020
 UVN  C01  O1   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
 UVN  O1   C01  H1   121.35  3.000
 UVN  O1   C01  C02  123.99  3.000
 UVN  H1   C01  C02  114.65  3.000
 UVN  C17  C02  C03  120.22  3.000
 UVN  C03  C02  C01  118.89  3.000
 UVN  C17  C02  C01  120.89  3.000
 UVN  H4   C03  C04  119.62  3.000
 UVN  H4   C03  C02  120.03  3.000
 UVN  C04  C03  C02  120.35  3.000
 UVN  H5   C04  C05  121.36  3.000
 UVN  H5   C04  C03  119.93  3.000
 UVN  C05  C04  C03  118.71  3.000
 UVN  S06  C05  C16  119.15  3.000
 UVN  S06  C05  C04  119.11  3.000
 UVN  C16  C05  C04  121.65  3.000
 UVN  H7   C09  H6   108.30  3.000
 UVN  H7   C09  N08  110.56  3.000
 UVN  H6   C09  N08  111.07  3.000
 UVN  H7   C09  C10  108.69  3.000
 UVN  H6   C09  C10  110.85  3.000
 UVN  N08  C09  C10  107.36  3.000
 UVN  H9   C10  H8   107.82  3.000
 UVN  H9   C10  N11  110.65  3.000
 UVN  H8   C10  N11  108.83  3.000
 UVN  H9   C10  C09  109.72  3.000
 UVN  H8   C10  C09  109.27  3.000
 UVN  N11  C10  C09  110.49  3.000
 UVN  O14  C12  N11  123.52  3.000
 UVN  N11  C12  C13  117.55  3.000
 UVN  O14  C12  C13  118.89  3.000
 UVN  H11  C13  H10  107.91  3.000
 UVN  H11  C13  N08  111.93  3.000
 UVN  H10  C13  N08  110.16  3.000
 UVN  H11  C13  C12  106.49  3.000
 UVN  H10  C13  C12  107.13  3.000
 UVN  N08  C13  C12  112.94  3.000
 UVN  H12  C16  C17  119.95  3.000
 UVN  H12  C16  C05  120.99  3.000
 UVN  C17  C16  C05  119.06  3.000
 UVN  H13  C17  C16  119.66  3.000
 UVN  H13  C17  C02  120.34  3.000
 UVN  C16  C17  C02  120.01  3.000
 UVN  S06  N08  C13  116.73  3.000
 UVN  C13  N08  C09  112.58  3.000
 UVN  S06  N08  C09  118.19  3.000
 UVN  H14  N11  C12  116.35  3.000
 UVN  H14  N11  C10  117.45  3.000
 UVN  C12  N11  C10  125.99  3.000
 UVN  O15  S06  O07  120.28  3.000
 UVN  O15  S06  N08  107.14  3.000
 UVN  O07  S06  N08  106.69  3.000
 UVN  N08  S06  C05  105.07  3.000
 UVN  O15  S06  C05  108.30  3.000
 UVN  O07  S06  C05  108.36  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
 UVN  CONST_01  C05  C16  C17  C02    0.00   0.0  0
 UVN  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 UVN  CONST_03  C16  C17  C02  C03    0.00   0.0  0
 UVN  CONST_04  C16  C05  C04  C03    0.00   0.0  0
 UVN  CONST_05  C17  C02  C03  C04    0.00   0.0  0
 UVN  CONST_06  C17  C16  C05  C04    0.00   0.0  0
 UVN  CONST_07  C13  C12  N11  C10    0.00   0.0  0
 UVN  CONST_08  C16  C17  C02  C01  180.00   0.0  0
 UVN  CONST_09  C04  C03  C02  C01  180.00   0.0  0
 UVN  CONST_10  S06  C05  C04  C03  180.00   0.0  0
 UVN  CONST_11  S06  C05  C16  C17  180.00   0.0  0
 UVN  CONST_12  O14  C12  N11  C10  180.00   0.0  0
 UVN  CONST_13  H12  C16  C17  C02  180.00   0.0  0
 UVN  CONST_14  H5   C04  C03  C02  180.00   0.0  0
 UVN  CONST_15  H13  C17  C02  C03  180.00   0.0  0
 UVN  CONST_16  H4   C03  C04  C05  180.00   0.0  0
 UVN  CONST_17  H14  N11  C12  C13  180.00   0.0  0
 UVN  Var_01    C12  C13  N08  C09   46.85  30.0  1
 UVN  Var_02    C12  N11  C10  C09  -23.32  30.0  1
 UVN  Var_03    C13  N08  C09  C10  -65.94  30.0  1
 UVN  Var_04    N11  C12  C13  N08  -14.81  30.0  1
 UVN  Var_05    N11  C10  C09  N08   51.59  30.0  1
 UVN  Var_06    N08  S06  C05  C04  -87.61  30.0  2
 UVN  Var_07    O1   C01  C02  C03  178.44  30.0  2

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
 UVN  plan-1  C01  0.020
 UVN  plan-1  C02  0.020
 UVN  plan-1  C03  0.020
 UVN  plan-1  C04  0.020
 UVN  plan-1  C05  0.020
 UVN  plan-1  C16  0.020
 UVN  plan-1  C17  0.020
 UVN  plan-1  S06  0.020
 UVN  plan-1  H4   0.020
 UVN  plan-1  H5   0.020
 UVN  plan-1  H12  0.020
 UVN  plan-1  H13  0.020
 UVN  plan-2  C10  0.020
 UVN  plan-2  C12  0.020
 UVN  plan-2  C13  0.020
 UVN  plan-2  N11  0.020
 UVN  plan-2  H14  0.020
 UVN  plan-2  O14  0.020
 UVN  plan-3  C01  0.020
 UVN  plan-3  C02  0.020
 UVN  plan-3  H1   0.020
 UVN  plan-3  O1   0.020

