# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:40:13 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
#
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
 UT8  UT8  4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde  ligand  38  23  .  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_UT8
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
 UT8  C01  C  CH3   0  -0.438  12.2445  18.4979   2.2206
 UT8  C03  C  CR6   0   0.399  13.2121  19.9693   0.6321
 UT8  C04  C  CR16  0  -0.361  13.0837  21.1310  -0.1392
 UT8  C05  C  CR16  0  -0.246  14.1193  21.5278  -0.9552
 UT8  C06  C  CR6   0   0.148  15.3196  20.8178  -1.0000
 UT8  C10  C  CR6   0  -0.206  17.8800  22.4335   0.1745
 UT8  C11  C  CR16  0  -0.223  19.2381  22.1806   0.3003
 UT8  C12  C  CR16  0  -0.265  19.7619  21.9762   1.5672
 UT8  C13  C  CR6   0   0.001  18.9359  22.0215   2.6848
 UT8  C14  C  CR16  0  -0.254  17.5745  22.2829   2.5408
 UT8  C15  C  CR16  0  -0.206  17.0403  22.4962   1.2844
 UT8  C16  C  C1    0   0.125  19.5306  21.7975   4.0193
 UT8  C19  C  CH2   0  -0.396  17.2152  20.0823  -2.2685
 UT8  C20  C  CH2   0  -0.183  17.6123  19.2136  -1.0938
 UT8  C22  C  CR6   0   0.420  15.4225  19.6336  -0.2676
 UT8  C23  C  CR16  0  -0.505  14.3715  19.2126   0.5478
 UT8  N07  N  N     0  -0.636  16.4037  21.2171  -1.8286
 UT8  O02  O  O2    0  -0.465  12.1641  19.6535   1.4095
 UT8  O09  O  OS    0  -0.632  18.2630  22.7990  -2.3993
 UT8  O18  O  OS    0  -0.626  16.1585  23.6710  -1.3387
 UT8  O21  O  O2    0  -0.469  16.4872  18.8160  -0.3231
 UT8  S08  S  S     0   1.370  17.1816  22.6491  -1.4434
 UT8  H1   H  HCH3  0   0.262  11.3165  18.4520   2.7849
 UT8  H2   H  HCH3  0   0.230  12.3387  17.5866   1.6244
 UT8  H3   H  HCH3  0   0.230  13.0817  18.5505   2.9211
 UT8  H4   H  HCR6  0   0.263  12.1662  21.7035  -0.1034
 UT8  H5   H  HCR6  0   0.272  14.0027  22.4092  -1.5683
 UT8  H6   H  HCR6  0   0.297  19.8829  22.1423  -0.5667
 UT8  H7   H  HCR6  0   0.286  20.8210  21.7811   1.6842
 UT8  H8   H  HCR6  0   0.282  16.9324  22.3253   3.4105
 UT8  H9   H  HCR6  0   0.297  15.9870  22.7167   1.1792
 UT8  H10  H  H     0   0.208  20.6149  21.5904   4.0094
 UT8  H13  H  HCH2  0   0.292  16.6117  19.5189  -2.9824
 UT8  H14  H  HCH2  0   0.296  18.1029  20.4222  -2.7961
 UT8  H15  H  HCH2  0   0.263  18.0897  18.2994  -1.4465
 UT8  H16  H  HCH2  0   0.242  18.3253  19.7317  -0.4480
 UT8  H17  H  HCR6  0   0.288  14.4976  18.2913   1.1009
 UT8  O1   O  O     0  -0.359  18.9079  21.8318   5.0516

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
 UT8  O09  S08  double    1.451  0.020  1.451
 UT8  C19  N07  single    1.463  0.020  1.463
 UT8  C19  C20  single    1.514  0.020  1.514
 UT8  N07  S08  single    1.675  0.020  1.675
 UT8  N07  C06  single    1.422  0.020  1.422
 UT8  O18  S08  double    1.450  0.020  1.450
 UT8  S08  C10  single    1.775  0.020  1.775
 UT8  C05  C06  aromatic  1.395  0.020  1.395
 UT8  C05  C04  aromatic  1.377  0.020  1.377
 UT8  C06  C22  aromatic  1.396  0.020  1.396
 UT8  C20  O21  single    1.421  0.020  1.421
 UT8  C04  C03  aromatic  1.400  0.020  1.400
 UT8  C22  O21  single    1.344  0.020  1.344
 UT8  C22  C23  aromatic  1.395  0.020  1.395
 UT8  C10  C11  aromatic  1.387  0.020  1.387
 UT8  C10  C15  aromatic  1.393  0.020  1.393
 UT8  C11  C12  aromatic  1.386  0.020  1.386
 UT8  C03  C23  aromatic  1.387  0.020  1.387
 UT8  C03  O02  single    1.342  0.020  1.342
 UT8  O02  C01  single    1.414  0.020  1.414
 UT8  C15  C14  aromatic  1.382  0.020  1.382
 UT8  C12  C13  aromatic  1.390  0.020  1.390
 UT8  C14  C13  aromatic  1.394  0.020  1.394
 UT8  C13  C16  single    1.478  0.020  1.478
 UT8  C01  H1   single    0.970  0.020  1.090
 UT8  C01  H2   single    0.970  0.020  1.090
 UT8  C01  H3   single    0.970  0.020  1.090
 UT8  C04  H4   single    0.930  0.020  1.080
 UT8  C05  H5   single    0.930  0.020  1.080
 UT8  C11  H6   single    0.930  0.020  1.080
 UT8  C12  H7   single    0.930  0.020  1.080
 UT8  C14  H8   single    0.930  0.020  1.080
 UT8  C15  H9   single    0.930  0.020  1.080
 UT8  C16  H10  single    0.930  0.020  1.080
 UT8  C19  H13  single    0.970  0.020  1.090
 UT8  C19  H14  single    0.970  0.020  1.090
 UT8  C20  H15  single    0.970  0.020  1.090
 UT8  C20  H16  single    0.970  0.020  1.090
 UT8  C23  H17  single    0.930  0.020  1.080
 UT8  C16  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
 UT8  H3   C01  H2   108.89  3.000
 UT8  H3   C01  H1   108.86  3.000
 UT8  H2   C01  H1   108.75  3.000
 UT8  H3   C01  O02  111.83  3.000
 UT8  H2   C01  O02  111.92  3.000
 UT8  H1   C01  O02  106.48  3.000
 UT8  O02  C03  C23  124.01  3.000
 UT8  O02  C03  C04  116.27  3.000
 UT8  C23  C03  C04  119.72  3.000
 UT8  H4   C04  C05  120.32  3.000
 UT8  H4   C04  C03  119.89  3.000
 UT8  C05  C04  C03  119.78  3.000
 UT8  H5   C05  C06  119.34  3.000
 UT8  H5   C05  C04  119.37  3.000
 UT8  C06  C05  C04  121.29  3.000
 UT8  N07  C06  C22  119.19  3.000
 UT8  C22  C06  C05  118.57  3.000
 UT8  N07  C06  C05  122.12  3.000
 UT8  S08  C10  C15  118.91  3.000
 UT8  C15  C10  C11  121.74  3.000
 UT8  S08  C10  C11  119.33  3.000
 UT8  H6   C11  C12  120.16  3.000
 UT8  H6   C11  C10  121.18  3.000
 UT8  C12  C11  C10  118.67  3.000
 UT8  H7   C12  C13  119.99  3.000
 UT8  H7   C12  C11  119.65  3.000
 UT8  C13  C12  C11  120.36  3.000
 UT8  C16  C13  C14  120.98  3.000
 UT8  C16  C13  C12  118.80  3.000
 UT8  C14  C13  C12  120.22  3.000
 UT8  H8   C14  C15  119.70  3.000
 UT8  H8   C14  C13  120.27  3.000
 UT8  C15  C14  C13  120.03  3.000
 UT8  H9   C15  C14  119.77  3.000
 UT8  H9   C15  C10  121.26  3.000
 UT8  C14  C15  C10  118.97  3.000
 UT8  O1   C16  H10  121.34  3.000
 UT8  O1   C16  C13  124.10  3.000
 UT8  H10  C16  C13  114.55  3.000
 UT8  H14  C19  H13  107.18  3.000
 UT8  H14  C19  N07  110.87  3.000
 UT8  H13  C19  N07  106.88  3.000
 UT8  H14  C19  C20  109.99  3.000
 UT8  H13  C19  C20  110.88  3.000
 UT8  N07  C19  C20  110.94  3.000
 UT8  H16  C20  H15  107.65  3.000
 UT8  H16  C20  O21  109.20  3.000
 UT8  H15  C20  O21  106.72  3.000
 UT8  H16  C20  C19  110.96  3.000
 UT8  H15  C20  C19  110.18  3.000
 UT8  O21  C20  C19  111.95  3.000
 UT8  O21  C22  C23  115.94  3.000
 UT8  C23  C22  C06  120.46  3.000
 UT8  O21  C22  C06  123.57  3.000
 UT8  H17  C23  C22  117.90  3.000
 UT8  H17  C23  C03  122.06  3.000
 UT8  C22  C23  C03  120.04  3.000
 UT8  S08  N07  C19  118.35  3.000
 UT8  S08  N07  C06  117.41  3.000
 UT8  C19  N07  C06  112.35  3.000
 UT8  C03  O02  C01  118.69  3.000
 UT8  C22  O21  C20  118.67  3.000
 UT8  O18  S08  O09  120.05  3.000
 UT8  O18  S08  N07  106.95  3.000
 UT8  O09  S08  N07  106.44  3.000
 UT8  O18  S08  C10  107.30  3.000
 UT8  N07  S08  C10  106.77  3.000
 UT8  O09  S08  C10  108.65  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
 UT8  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 UT8  CONST_02  C06  C22  C23  C03     0.00   0.0  0
 UT8  CONST_03  C22  C06  C05  C04     0.00   0.0  0
 UT8  CONST_04  C22  C23  C03  C04     0.00   0.0  0
 UT8  CONST_05  C23  C22  C06  C05     0.00   0.0  0
 UT8  CONST_06  C23  C03  C04  C05     0.00   0.0  0
 UT8  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 UT8  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 UT8  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 UT8  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 UT8  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 UT8  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 UT8  CONST_13  O02  C03  C04  C05   180.00   0.0  0
 UT8  CONST_14  C16  C13  C12  C11   180.00   0.0  0
 UT8  CONST_15  S08  C10  C11  C12   180.00   0.0  0
 UT8  CONST_16  S08  C10  C15  C14   180.00   0.0  0
 UT8  CONST_17  C16  C13  C14  C15   180.00   0.0  0
 UT8  CONST_18  O02  C03  C23  C22   180.00   0.0  0
 UT8  CONST_19  H5   C05  C04  C03   180.00   0.0  0
 UT8  CONST_20  H17  C23  C03  C04   180.00   0.0  0
 UT8  CONST_21  H4   C04  C05  C06   180.00   0.0  0
 UT8  CONST_22  H7   C12  C11  C10   180.00   0.0  0
 UT8  CONST_23  H8   C14  C15  C10   180.00   0.0  0
 UT8  CONST_24  H9   C15  C10  C11   180.00   0.0  0
 UT8  CONST_25  H6   C11  C12  C13   180.00   0.0  0
 UT8  Var_01    C19  N07  C06  C05  -150.16  30.0  1
 UT8  Var_02    C20  C19  N07  C06   -50.52  30.0  1
 UT8  Var_03    C23  C22  O21  C20  -177.53  30.0  1
 UT8  Var_04    O21  C20  C19  N07    53.19  30.0  1
 UT8  Var_05    C10  S08  N07  C06    62.07  30.0  3
 UT8  Var_06    N07  S08  C10  C11   102.34  30.0  3
 UT8  Var_07    H15  C20  O21  C22  -150.70  30.0  1
 UT8  Var_08    C04  C03  O02  C01  -179.34  30.0  2
 UT8  Var_09    O1   C16  C13  C12   179.04  30.0  2
 UT8  Var_10    H1   C01  O02  C03   178.03  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
 UT8  plan-1  C10  0.020
 UT8  plan-1  C11  0.020
 UT8  plan-1  C12  0.020
 UT8  plan-1  C13  0.020
 UT8  plan-1  C14  0.020
 UT8  plan-1  C15  0.020
 UT8  plan-1  C16  0.020
 UT8  plan-1  S08  0.020
 UT8  plan-1  H6   0.020
 UT8  plan-1  H7   0.020
 UT8  plan-1  H8   0.020
 UT8  plan-1  H9   0.020
 UT8  plan-2  C03  0.020
 UT8  plan-2  C04  0.020
 UT8  plan-2  C05  0.020
 UT8  plan-2  C06  0.020
 UT8  plan-2  C22  0.020
 UT8  plan-2  C23  0.020
 UT8  plan-2  N07  0.020
 UT8  plan-2  O02  0.020
 UT8  plan-2  O21  0.020
 UT8  plan-2  H4   0.020
 UT8  plan-2  H5   0.020
 UT8  plan-2  H17  0.020
 UT8  plan-3  C13  0.020
 UT8  plan-3  C16  0.020
 UT8  plan-3  H10  0.020
 UT8  plan-3  O1   0.020

