# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:59:15 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CN1C(=O)COc2ccccc12
#
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
 XXL  XXL  'ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate'  ligand  30  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XXL
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
 XXL  C     C  C     0   0.601  -1.9673  -0.0087   0.2023
 XXL  N     N  NT    0  -0.552   0.3168  -0.6044  -0.4349
 XXL  O     O  O     0  -0.435  -1.6608   0.0101   1.3650
 XXL  CA    C  CH2   0  -0.492  -1.0000  -0.2986  -0.9286
 XXL  CAA   C  CH3   0  -0.688  -5.5012   0.7194  -0.1148
 XXL  CAD   C  CR16  0  -0.261   3.2641   2.3334   0.0645
 XXL  CAE   C  CR16  0  -0.266   1.9382   2.7175  -0.0610
 XXL  CAF   C  CR16  0  -0.355   3.5957   0.9848   0.0682
 XXL  CAG   C  CR16  0  -0.325   0.9395   1.7623  -0.2013
 XXL  CAI   C  CH2   0  -0.308   1.9585  -2.1026   0.5268
 XXL  OAK   O  O2    0  -0.452  -3.1770   0.2199  -0.2688
 XXL  OAL   O  O2    0  -0.472   2.9214  -1.2825  -0.1001
 XXL  CAN   C  C     0   0.509   0.5663  -1.8744  -0.0143
 XXL  CAO   C  CR6   0   0.334   2.6015   0.0344  -0.0785
 XXL  CAP   C  CR6   0   0.323   1.2648   0.4120  -0.2263
 XXL  HA    H  HCH2  0   0.328  -1.3755  -1.1361  -1.5173
 XXL  HAA   H  HCH2  0   0.319  -0.9522   0.5540  -1.6074
 XXL  HAAA  H  HCH3  0   0.238  -5.4166   1.5412  -0.8254
 XXL  HAAB  H  HCH3  0   0.238  -5.7788  -0.1849  -0.6563
 XXL  HAAC  H  HCH3  0   0.241  -6.3095   0.9561   0.5765
 XXL  HAD   H  HCR6  0   0.263   4.0412   3.0772   0.1753
 XXL  HAE   H  HCR6  0   0.263   1.6699   3.7651  -0.0491
 XXL  HAF   H  HCR6  0   0.273   4.6242   0.6643   0.1748
 XXL  HAG   H  HCR6  0   0.276  -0.0862   2.0920  -0.2934
 XXL  HAH   H  HCH2  0   0.240  -3.9646   1.4334   1.2194
 XXL  HAHA  H  HCH2  0   0.241  -4.3246  -0.2885   1.3857
 XXL  HAI   H  HCH2  0   0.289   2.2426  -3.1374   0.3473
 XXL  HAIA  H  HCH2  0   0.270   1.9438  -1.9342   1.6119
 XXL  OAC   O  O     0  -0.456  -0.2666  -2.7574  -0.0467
 XXL  CAH   C  CH2   0  -0.182  -4.2261   0.5282   0.6684

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
 XXL  C    O     double    1.203  0.020  1.203
 XXL  C    CA    single    1.516  0.020  1.516
 XXL  C    OAK   single    1.318  0.020  1.318
 XXL  N    CA    single    1.439  0.020  1.439
 XXL  N    CAN   single    1.361  0.020  1.361
 XXL  N    CAP   single    1.405  0.020  1.405
 XXL  CAA  CAH   single    1.509  0.020  1.509
 XXL  OAC  CAN   double    1.214  0.020  1.214
 XXL  CAD  CAE   aromatic  1.386  0.020  1.386
 XXL  CAD  CAF   aromatic  1.389  0.020  1.389
 XXL  CAE  CAG   aromatic  1.389  0.020  1.389
 XXL  CAF  CAO   aromatic  1.383  0.020  1.383
 XXL  CAG  CAP   aromatic  1.389  0.020  1.389
 XXL  CAH  OAK   single    1.440  0.020  1.440
 XXL  CAI  OAL   single    1.412  0.020  1.412
 XXL  CAI  CAN   single    1.511  0.020  1.511
 XXL  OAL  CAO   single    1.355  0.020  1.355
 XXL  CAO  CAP   aromatic  1.397  0.020  1.397
 XXL  CA   HA    single    0.970  0.020  1.090
 XXL  CA   HAA   single    0.970  0.020  1.090
 XXL  CAA  HAAA  single    0.970  0.020  1.090
 XXL  CAA  HAAB  single    0.970  0.020  1.090
 XXL  CAA  HAAC  single    0.970  0.020  1.090
 XXL  CAD  HAD   single    0.930  0.020  1.080
 XXL  CAE  HAE   single    0.930  0.020  1.080
 XXL  CAF  HAF   single    0.930  0.020  1.080
 XXL  CAG  HAG   single    0.930  0.020  1.080
 XXL  CAH  HAH   single    0.970  0.020  1.090
 XXL  CAH  HAHA  single    0.970  0.020  1.090
 XXL  CAI  HAI   single    0.970  0.020  1.090
 XXL  CAI  HAIA  single    0.970  0.020  1.090

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
 XXL  OAK   C    CA    110.61  3.000
 XXL  OAK   C    O     125.22  3.000
 XXL  CA    C    O     124.17  3.000
 XXL  CAP   N    CAN   120.35  3.000
 XXL  CAP   N    CA    120.96  3.000
 XXL  CAN   N    CA    118.17  3.000
 XXL  HAA   CA   HA    106.23  3.000
 XXL  HAA   CA   N     109.84  3.000
 XXL  HA    CA   N     109.69  3.000
 XXL  HAA   CA   C     110.04  3.000
 XXL  HA    CA   C     109.26  3.000
 XXL  N     CA   C     111.62  3.000
 XXL  HAAC  CAA  HAAB  107.85  3.000
 XXL  HAAC  CAA  HAAA  107.90  3.000
 XXL  HAAB  CAA  HAAA  108.76  3.000
 XXL  HAAC  CAA  CAH   108.97  3.000
 XXL  HAAB  CAA  CAH   111.60  3.000
 XXL  HAAA  CAA  CAH   111.63  3.000
 XXL  HAD   CAD  CAF   119.74  3.000
 XXL  HAD   CAD  CAE   120.40  3.000
 XXL  CAF   CAD  CAE   119.85  3.000
 XXL  HAE   CAE  CAG   119.27  3.000
 XXL  HAE   CAE  CAD   120.31  3.000
 XXL  CAG   CAE  CAD   120.42  3.000
 XXL  HAF   CAF  CAO   119.34  3.000
 XXL  HAF   CAF  CAD   120.97  3.000
 XXL  CAO   CAF  CAD   119.69  3.000
 XXL  HAG   CAG  CAP   121.13  3.000
 XXL  HAG   CAG  CAE   118.74  3.000
 XXL  CAP   CAG  CAE   120.13  3.000
 XXL  HAIA  CAI  HAI   108.20  3.000
 XXL  HAIA  CAI  CAN   108.57  3.000
 XXL  HAI   CAI  CAN   108.97  3.000
 XXL  HAIA  CAI  OAL   111.03  3.000
 XXL  HAI   CAI  OAL   107.53  3.000
 XXL  CAN   CAI  OAL   112.44  3.000
 XXL  CAH   OAK  C     118.23  3.000
 XXL  CAO   OAL  CAI   113.35  3.000
 XXL  CAI   CAN  OAC   122.13  3.000
 XXL  CAI   CAN  N     114.87  3.000
 XXL  OAC   CAN  N     122.99  3.000
 XXL  CAP   CAO  OAL   119.13  3.000
 XXL  CAP   CAO  CAF   120.89  3.000
 XXL  OAL   CAO  CAF   119.98  3.000
 XXL  CAO   CAP  CAG   119.01  3.000
 XXL  CAO   CAP  N     117.76  3.000
 XXL  CAG   CAP  N     123.21  3.000
 XXL  HAHA  CAH  HAH   108.09  3.000
 XXL  HAHA  CAH  OAK   109.47  3.000
 XXL  HAH   CAH  OAK   109.36  3.000
 XXL  HAHA  CAH  CAA   111.08  3.000
 XXL  HAH   CAH  CAA   111.07  3.000
 XXL  OAK   CAH  CAA   107.75  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
 XXL  CONST_01  CAP   CAG  CAE  CAD     0.00   0.0  0
 XXL  CONST_02  CAP   CAO  CAF  CAD     0.00   0.0  0
 XXL  CONST_03  CAO   CAF  CAD  CAE     0.00   0.0  0
 XXL  CONST_04  CAO   CAP  CAG  CAE     0.00   0.0  0
 XXL  CONST_05  CAG   CAE  CAD  CAF     0.00   0.0  0
 XXL  CONST_06  CAG   CAP  CAO  CAF     0.00   0.0  0
 XXL  CONST_07  CAP   N    CAN  CAI     0.00   0.0  0
 XXL  CONST_08  CAI   CAN  N    CA    180.00   0.0  0
 XXL  CONST_09  CAP   N    CAN  OAC   180.00   0.0  0
 XXL  CONST_10  HAG   CAG  CAP  N       0.00   0.0  0
 XXL  CONST_11  HAF   CAF  CAD  CAE   180.00   0.0  0
 XXL  CONST_12  HAE   CAE  CAD  CAF   180.00   0.0  0
 XXL  CONST_13  HAD   CAD  CAE  CAG   180.00   0.0  0
 XXL  CONST_14  OAC   CAN  N    CA      0.00   0.0  0
 XXL  Var_01    OAL   CAI  CAN  N     -31.52  30.0  1
 XXL  Var_02    CAN   N    CAP  CAG  -157.64  30.0  1
 XXL  Var_03    CAP   CAO  OAL  CAI   -36.86  30.0  1
 XXL  Var_04    O     C    CA   N       2.46  30.0  1
 XXL  Var_05    CAA   CAH  OAK  C    -178.98  30.0  1
 XXL  Var_06    HAAA  CAA  CAH  OAK   -60.81  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
 XXL  plan-1  N    0.020
 XXL  plan-1  CA   0.020
 XXL  plan-1  CAI  0.020
 XXL  plan-1  CAN  0.020
 XXL  plan-1  CAP  0.020
 XXL  plan-1  OAC  0.020
 XXL  plan-2  N    0.020
 XXL  plan-2  CAD  0.020
 XXL  plan-2  CAE  0.020
 XXL  plan-2  CAF  0.020
 XXL  plan-2  CAG  0.020
 XXL  plan-2  OAL  0.020
 XXL  plan-2  CAO  0.020
 XXL  plan-2  CAP  0.020
 XXL  plan-2  HAD  0.020
 XXL  plan-2  HAE  0.020
 XXL  plan-2  HAF  0.020
 XXL  plan-2  HAG  0.020
 XXL  plan-3  C    0.020
 XXL  plan-3  O    0.020
 XXL  plan-3  CA   0.020
 XXL  plan-3  OAK  0.020

