# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:52:09 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCOc3ccccc23
#
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
 UVE  UVE  4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde  ligand  34  21  .  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_UVE
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
 UVE  C04  C  CR66  0   0.203  -26.2480  20.7245  -0.6905
 UVE  C05  C  CR16  0  -0.260  -27.3418  21.5412  -0.9771
 UVE  C06  C  CR16  0  -0.279  -28.5286  21.4008  -0.2828
 UVE  C07  C  CR16  0  -0.241  -28.6482  20.4057   0.6822
 UVE  C08  C  CR16  0  -0.361  -27.5918  19.5520   0.9365
 UVE  C09  C  CR66  0   0.378  -26.3861  19.6987   0.2520
 UVE  C11  C  C     0  -0.180  -24.1598  18.9562  -0.1037
 UVE  C12  C  C     0  -0.400  -24.2883  19.5778  -1.4789
 UVE  C13  C  CR6   0  -0.206  -23.3475  22.2132   0.2960
 UVE  C14  C  CR16  0  -0.221  -22.0103  21.8537   0.3789
 UVE  C15  C  CR16  0  -0.260  -21.4250  21.7564   1.6317
 UVE  C16  C  CR6   0  -0.002  -22.1702  22.0136   2.7765
 UVE  C17  C  C1    0   0.126  -21.5176  21.8857   4.0965
 UVE  C19  C  CR16  0  -0.250  -23.5096  22.3868   2.6740
 UVE  C20  C  CR16  0  -0.211  -24.1042  22.4929   1.4315
 UVE  N03  N  NR6   0  -0.642  -25.0280  20.8385  -1.4064
 UVE  O01  O  OS    0  -0.623  -25.0927  23.3459  -1.2809
 UVE  O10  O  O     0  -0.467  -25.4238  18.7970   0.5193
 UVE  O21  O  OS    0  -0.630  -23.1196  22.1777  -2.3144
 UVE  S02  S  S     0   1.365  -24.1428  22.2526  -1.2899
 UVE  O1   O  O     0  -0.359  -22.0774  22.0837   5.1460
 UVE  H1   H  HCR6  0   0.270  -27.2562  22.2865  -1.7535
 UVE  H2   H  HCR6  0   0.256  -29.3616  22.0533  -0.5063
 UVE  H3   H  HCR6  0   0.260  -29.5746  20.2850   1.2281
 UVE  H4   H  HCR6  0   0.267  -27.6855  18.7597   1.6684
 UVE  H5   H  H     0   0.264  -23.7182  17.9628  -0.1788
 UVE  H6   H  H     0   0.241  -23.5138  19.5610   0.5367
 UVE  H7   H  H     0   0.295  -24.8349  18.9188  -2.1560
 UVE  H8   H  H     0   0.297  -23.3019  19.7321  -1.9116
 UVE  H9   H  HCR6  0   0.295  -21.4310  21.6458  -0.5097
 UVE  H10  H  HCR6  0   0.286  -20.3817  21.4764   1.7155
 UVE  H11  H  H     0   0.209  -20.4558  21.5863   4.0587
 UVE  H13  H  HCR6  0   0.283  -24.0864  22.5963   3.5650
 UVE  H14  H  HCR6  0   0.297  -25.1405  22.7930   1.3547

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
 UVE  O21  S02  double    1.450  0.020  1.450
 UVE  O01  S02  double    1.448  0.020  1.448
 UVE  C12  N03  single    1.463  0.020  1.463
 UVE  C12  C11  single    1.515  0.020  1.515
 UVE  N03  S02  single    1.672  0.020  1.672
 UVE  N03  C04  single    1.419  0.020  1.419
 UVE  S02  C13  single    1.775  0.020  1.775
 UVE  C05  C04  aromatic  1.395  0.020  1.395
 UVE  C05  C06  aromatic  1.382  0.020  1.382
 UVE  C04  C09  aromatic  1.400  0.020  1.400
 UVE  C06  C07  aromatic  1.391  0.020  1.391
 UVE  C11  O10  single    1.418  0.020  1.418
 UVE  C09  O10  single    1.346  0.020  1.346
 UVE  C09  C08  aromatic  1.394  0.020  1.394
 UVE  C13  C14  aromatic  1.387  0.020  1.387
 UVE  C13  C20  aromatic  1.393  0.020  1.393
 UVE  C14  C15  aromatic  1.386  0.020  1.386
 UVE  C07  C08  aromatic  1.382  0.020  1.382
 UVE  C20  C19  aromatic  1.382  0.020  1.382
 UVE  C15  C16  aromatic  1.390  0.020  1.390
 UVE  C19  C16  aromatic  1.394  0.020  1.394
 UVE  C16  C17  single    1.478  0.020  1.478
 UVE  C17  O1   double    1.206  0.020  1.206
 UVE  C05  H1   single    0.930  0.020  1.080
 UVE  C06  H2   single    0.930  0.020  1.080
 UVE  C07  H3   single    0.930  0.020  1.080
 UVE  C08  H4   single    0.930  0.020  1.080
 UVE  C11  H5   single    0.970  0.020  1.090
 UVE  C11  H6   single    0.970  0.020  1.090
 UVE  C12  H7   single    0.970  0.020  1.090
 UVE  C12  H8   single    0.970  0.020  1.090
 UVE  C14  H9   single    0.930  0.020  1.080
 UVE  C15  H10  single    0.930  0.020  1.080
 UVE  C17  H11  single    0.930  0.020  1.080
 UVE  C19  H13  single    0.930  0.020  1.080
 UVE  C20  H14  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
 UVE  N03  C04  C09  118.90  3.000
 UVE  C09  C04  C05  119.34  3.000
 UVE  N03  C04  C05  121.57  3.000
 UVE  H1   C05  C06  119.96  3.000
 UVE  H1   C05  C04  119.33  3.000
 UVE  C06  C05  C04  120.71  3.000
 UVE  H2   C06  C07  120.57  3.000
 UVE  H2   C06  C05  119.76  3.000
 UVE  C07  C06  C05  119.66  3.000
 UVE  H3   C07  C08  119.52  3.000
 UVE  H3   C07  C06  120.22  3.000
 UVE  C08  C07  C06  120.25  3.000
 UVE  H4   C08  C09  118.93  3.000
 UVE  H4   C08  C07  120.69  3.000
 UVE  C09  C08  C07  120.39  3.000
 UVE  O10  C09  C08  116.77  3.000
 UVE  C08  C09  C04  119.53  3.000
 UVE  O10  C09  C04  123.66  3.000
 UVE  H6   C11  H5   107.79  3.000
 UVE  H6   C11  O10  109.37  3.000
 UVE  H5   C11  O10  106.81  3.000
 UVE  H6   C11  C12  110.81  3.000
 UVE  H5   C11  C12  110.24  3.000
 UVE  O10  C11  C12  111.67  3.000
 UVE  H8   C12  H7   107.03  3.000
 UVE  H8   C12  N03  110.84  3.000
 UVE  H7   C12  N03  107.32  3.000
 UVE  H8   C12  C11  110.02  3.000
 UVE  H7   C12  C11  110.97  3.000
 UVE  N03  C12  C11  110.57  3.000
 UVE  S02  C13  C20  118.72  3.000
 UVE  C20  C13  C14  121.81  3.000
 UVE  S02  C13  C14  119.42  3.000
 UVE  H9   C14  C15  120.21  3.000
 UVE  H9   C14  C13  121.15  3.000
 UVE  C15  C14  C13  118.64  3.000
 UVE  H10  C15  C16  120.02  3.000
 UVE  H10  C15  C14  119.65  3.000
 UVE  C16  C15  C14  120.33  3.000
 UVE  C19  C16  C17  120.86  3.000
 UVE  C17  C16  C15  118.87  3.000
 UVE  C19  C16  C15  120.27  3.000
 UVE  H11  C17  O1   121.39  3.000
 UVE  H11  C17  C16  114.68  3.000
 UVE  O1   C17  C16  123.93  3.000
 UVE  H13  C19  C20  119.75  3.000
 UVE  H13  C19  C16  120.24  3.000
 UVE  C20  C19  C16  120.01  3.000
 UVE  H14  C20  C19  119.84  3.000
 UVE  H14  C20  C13  121.22  3.000
 UVE  C19  C20  C13  118.94  3.000
 UVE  S02  N03  C12  117.67  3.000
 UVE  S02  N03  C04  119.20  3.000
 UVE  C12  N03  C04  112.98  3.000
 UVE  C11  O10  C09  118.36  3.000
 UVE  O21  S02  O01  120.41  3.000
 UVE  O01  S02  N03  106.95  3.000
 UVE  O21  S02  N03  106.30  3.000
 UVE  N03  S02  C13  106.30  3.000
 UVE  O01  S02  C13  107.77  3.000
 UVE  O21  S02  C13  108.30  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
 UVE  CONST_01  C07  C06  C05  C04     0.00   0.0  0
 UVE  CONST_02  C07  C08  C09  C04     0.00   0.0  0
 UVE  CONST_03  C08  C09  C04  C05     0.00   0.0  0
 UVE  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 UVE  CONST_05  C09  C04  C05  C06     0.00   0.0  0
 UVE  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 UVE  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 UVE  CONST_08  C16  C19  C20  C13     0.00   0.0  0
 UVE  CONST_09  C19  C20  C13  C14     0.00   0.0  0
 UVE  CONST_10  C19  C16  C15  C14     0.00   0.0  0
 UVE  CONST_11  C20  C13  C14  C15     0.00   0.0  0
 UVE  CONST_12  C20  C19  C16  C15     0.00   0.0  0
 UVE  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 UVE  CONST_14  S02  C13  C14  C15   180.00   0.0  0
 UVE  CONST_15  C20  C19  C16  C17   180.00   0.0  0
 UVE  CONST_16  S02  C13  C20  C19   180.00   0.0  0
 UVE  CONST_17  H2   C06  C05  C04   180.00   0.0  0
 UVE  CONST_18  H4   C08  C09  C04   180.00   0.0  0
 UVE  CONST_19  H3   C07  C06  C05   180.00   0.0  0
 UVE  CONST_20  H1   C05  C06  C07   180.00   0.0  0
 UVE  CONST_21  H10  C15  C14  C13   180.00   0.0  0
 UVE  CONST_22  H13  C19  C20  C13   180.00   0.0  0
 UVE  CONST_23  H14  C20  C13  C14   180.00   0.0  0
 UVE  CONST_24  H9   C14  C15  C16   180.00   0.0  0
 UVE  Var_01    C11  C12  N03  C04   -49.90  30.0  1
 UVE  Var_02    C12  N03  C04  C05  -151.02  30.0  1
 UVE  Var_03    C12  C11  O10  C09   -32.27  30.0  1
 UVE  Var_04    O10  C11  C12  N03    54.49  30.0  1
 UVE  Var_05    C13  S02  N03  C04    75.89  30.0  3
 UVE  Var_06    N03  S02  C13  C14   100.85  30.0  3
 UVE  Var_07    O1   C17  C16  C15  -179.82  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
 UVE  plan-1  C13  0.020
 UVE  plan-1  C14  0.020
 UVE  plan-1  C15  0.020
 UVE  plan-1  C16  0.020
 UVE  plan-1  C17  0.020
 UVE  plan-1  C19  0.020
 UVE  plan-1  C20  0.020
 UVE  plan-1  S02  0.020
 UVE  plan-1  H9   0.020
 UVE  plan-1  H10  0.020
 UVE  plan-1  H13  0.020
 UVE  plan-1  H14  0.020
 UVE  plan-2  C04  0.020
 UVE  plan-2  C05  0.020
 UVE  plan-2  C06  0.020
 UVE  plan-2  C07  0.020
 UVE  plan-2  C08  0.020
 UVE  plan-2  C09  0.020
 UVE  plan-2  N03  0.020
 UVE  plan-2  O10  0.020
 UVE  plan-2  H1   0.020
 UVE  plan-2  H2   0.020
 UVE  plan-2  H3   0.020
 UVE  plan-2  H4   0.020
 UVE  plan-3  C16  0.020
 UVE  plan-3  C17  0.020
 UVE  plan-3  O1   0.020
 UVE  plan-3  H11  0.020

