# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:35:04 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2N(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
 USW  USW  4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde  ligand  34  22  .  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_USW
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
 USW  C02  C   CR6   0  -0.028  13.4183  19.4647   0.4750
 USW  C03  C   CR16  0  -0.241  13.1499  20.6478  -0.1999
 USW  C04  C   CR16  0  -0.264  14.1626  21.2366  -0.9328
 USW  C05  C   CR6   0   0.201  15.4413  20.6865  -0.9710
 USW  C09  C   CR6   0  -0.207  17.9688  22.5601   0.2025
 USW  C10  C   CR16  0  -0.209  17.2765  22.3680   1.3954
 USW  C11  C   CR16  0  -0.251  17.9937  22.1281   2.5513
 USW  C12  C   CR6   0  -0.001  19.3869  22.0926   2.5141
 USW  C13  C   CR16  0  -0.260  20.0611  22.2990   1.3161
 USW  C14  C   CR16  0  -0.221  19.3544  22.5331   0.1473
 USW  C15  C   C1    0   0.125  20.1730  21.8453   3.7410
 USW  C18  C   CH2   0  -0.401  17.4568  20.2879  -2.2073
 USW  C19  C   CH2   0  -0.183  17.9291  19.4057  -1.0704
 USW  C21  C   CR6   0   0.392  15.6772  19.4680  -0.3216
 USW  C22  C   CR16  0  -0.324  14.6570  18.8607   0.4084
 USW  N06  N   N     0  -0.643  16.4844  21.2730  -1.7309
 USW  O08  O   OS    0  -0.621  15.8853  23.5980  -0.9794
 USW  O17  O   OS    0  -0.627  17.9678  23.2033  -2.3319
 USW  O20  O   O2    0  -0.464  16.8392  18.8020  -0.3878
 USW  S07  S   S     0   1.368  17.0465  22.7905  -1.2922
 USW  CL1  CL  CL    0  -0.120  12.1659  18.7132   1.4037
 USW  H1   H   HCR6  0   0.280  12.1664  21.0948  -0.1705
 USW  H2   H   HCR6  0   0.282  13.9530  22.1368  -1.4904
 USW  H3   H   HCR6  0   0.298  16.1964  22.4119   1.4327
 USW  H4   H   HCR6  0   0.283  17.4691  21.9751   3.4850
 USW  H5   H   HCR6  0   0.286  21.1440  22.2781   1.2904
 USW  H6   H   HCR6  0   0.297  19.8813  22.6881  -0.7838
 USW  H7   H   H     0   0.209  21.2669  21.8444   3.5934
 USW  H10  H   HCH2  0   0.297  16.9626  19.6956  -2.9795
 USW  H11  H   HCH2  0   0.300  18.3069  20.7791  -2.6750
 USW  H12  H   HCH2  0   0.267  18.5456  18.5936  -1.4546
 USW  H13  H   HCH2  0   0.246  18.5294  19.9738  -0.3565
 USW  H14  H   HCR6  0   0.290  14.8531  17.9238   0.9133
 USW  O1   O   O     0  -0.358  19.6852  21.6580   4.8277

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
 USW  C18  N06  single    1.464  0.020  1.464
 USW  C18  C19  single    1.515  0.020  1.515
 USW  O17  S07  double    1.449  0.020  1.449
 USW  N06  S07  single    1.677  0.020  1.677
 USW  N06  C05  single    1.418  0.020  1.418
 USW  C19  O20  single    1.421  0.020  1.421
 USW  S07  O08  double    1.449  0.020  1.449
 USW  S07  C09  single    1.771  0.020  1.771
 USW  C05  C04  aromatic  1.393  0.020  1.393
 USW  C05  C21  aromatic  1.401  0.020  1.401
 USW  O20  C21  single    1.341  0.020  1.341
 USW  C04  C03  aromatic  1.382  0.020  1.382
 USW  C21  C22  aromatic  1.394  0.020  1.394
 USW  C09  C14  aromatic  1.387  0.020  1.387
 USW  C09  C10  aromatic  1.393  0.020  1.393
 USW  C14  C13  aromatic  1.386  0.020  1.386
 USW  C03  C02  aromatic  1.388  0.020  1.388
 USW  C22  C02  aromatic  1.380  0.020  1.380
 USW  C02  CL1  single    1.731  0.020  1.731
 USW  C10  C11  aromatic  1.381  0.020  1.381
 USW  C13  C12  aromatic  1.390  0.020  1.390
 USW  C11  C12  aromatic  1.394  0.020  1.394
 USW  C12  C15  single    1.478  0.020  1.478
 USW  C03  H1   single    0.930  0.020  1.080
 USW  C04  H2   single    0.930  0.020  1.080
 USW  C10  H3   single    0.930  0.020  1.080
 USW  C11  H4   single    0.930  0.020  1.080
 USW  C13  H5   single    0.930  0.020  1.080
 USW  C14  H6   single    0.930  0.020  1.080
 USW  C15  H7   single    0.930  0.020  1.080
 USW  C18  H10  single    0.970  0.020  1.090
 USW  C18  H11  single    0.970  0.020  1.090
 USW  C19  H12  single    0.970  0.020  1.090
 USW  C19  H13  single    0.970  0.020  1.090
 USW  C22  H14  single    0.930  0.020  1.080
 USW  C15  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
 USW  CL1  C02  C22  119.04  3.000
 USW  CL1  C02  C03  119.40  3.000
 USW  C22  C02  C03  121.55  3.000
 USW  H1   C03  C04  120.34  3.000
 USW  H1   C03  C02  121.02  3.000
 USW  C04  C03  C02  118.63  3.000
 USW  H2   C04  C05  119.57  3.000
 USW  H2   C04  C03  119.14  3.000
 USW  C05  C04  C03  121.28  3.000
 USW  N06  C05  C21  118.98  3.000
 USW  C21  C05  C04  119.05  3.000
 USW  N06  C05  C04  121.80  3.000
 USW  S07  C09  C14  119.29  3.000
 USW  C14  C09  C10  121.87  3.000
 USW  S07  C09  C10  118.81  3.000
 USW  H3   C10  C11  119.78  3.000
 USW  H3   C10  C09  121.36  3.000
 USW  C11  C10  C09  118.86  3.000
 USW  H4   C11  C12  120.26  3.000
 USW  H4   C11  C10  119.67  3.000
 USW  C12  C11  C10  120.06  3.000
 USW  C15  C12  C13  118.84  3.000
 USW  C15  C12  C11  120.90  3.000
 USW  C13  C12  C11  120.26  3.000
 USW  H5   C13  C14  119.53  3.000
 USW  H5   C13  C12  120.16  3.000
 USW  C14  C13  C12  120.31  3.000
 USW  H6   C14  C13  120.14  3.000
 USW  H6   C14  C09  121.23  3.000
 USW  C13  C14  C09  118.63  3.000
 USW  O1   C15  H7   121.42  3.000
 USW  O1   C15  C12  123.99  3.000
 USW  H7   C15  C12  114.59  3.000
 USW  H11  C18  H10  107.14  3.000
 USW  H11  C18  N06  110.81  3.000
 USW  H10  C18  N06  107.13  3.000
 USW  H11  C18  C19  110.01  3.000
 USW  H10  C18  C19  110.87  3.000
 USW  N06  C18  C19  110.79  3.000
 USW  H13  C19  H12  107.89  3.000
 USW  H13  C19  O20  109.18  3.000
 USW  H12  C19  O20  106.67  3.000
 USW  H13  C19  C18  111.04  3.000
 USW  H12  C19  C18  110.24  3.000
 USW  O20  C19  C18  111.65  3.000
 USW  O20  C21  C22  116.34  3.000
 USW  C22  C21  C05  119.91  3.000
 USW  O20  C21  C05  123.71  3.000
 USW  H14  C22  C21  119.27  3.000
 USW  H14  C22  C02  121.28  3.000
 USW  C21  C22  C02  119.45  3.000
 USW  S07  N06  C18  118.14  3.000
 USW  S07  N06  C05  118.74  3.000
 USW  C18  N06  C05  112.63  3.000
 USW  C21  O20  C19  118.52  3.000
 USW  O17  S07  O08  120.38  3.000
 USW  O08  S07  N06  107.00  3.000
 USW  O17  S07  N06  106.45  3.000
 USW  O08  S07  C09  107.92  3.000
 USW  N06  S07  C09  106.12  3.000
 USW  O17  S07  C09  108.14  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
 USW  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 USW  CONST_02  C05  C21  C22  C02     0.00   0.0  0
 USW  CONST_03  C21  C05  C04  C03     0.00   0.0  0
 USW  CONST_04  C21  C22  C02  C03     0.00   0.0  0
 USW  CONST_05  C22  C21  C05  C04     0.00   0.0  0
 USW  CONST_06  C22  C02  C03  C04     0.00   0.0  0
 USW  CONST_07  C12  C13  C14  C09     0.00   0.0  0
 USW  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 USW  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 USW  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 USW  CONST_11  C14  C09  C10  C11     0.00   0.0  0
 USW  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 USW  CONST_13  CL1  C02  C03  C04   180.00   0.0  0
 USW  CONST_14  C15  C12  C11  C10   180.00   0.0  0
 USW  CONST_15  S07  C09  C10  C11   180.00   0.0  0
 USW  CONST_16  S07  C09  C14  C13   180.00   0.0  0
 USW  CONST_17  C15  C12  C13  C14   180.00   0.0  0
 USW  CONST_18  CL1  C02  C22  C21   180.00   0.0  0
 USW  CONST_19  H2   C04  C03  C02   180.00   0.0  0
 USW  CONST_20  H14  C22  C02  C03   180.00   0.0  0
 USW  CONST_21  H1   C03  C04  C05   180.00   0.0  0
 USW  CONST_22  H5   C13  C14  C09   180.00   0.0  0
 USW  CONST_23  H4   C11  C10  C09   180.00   0.0  0
 USW  CONST_24  H6   C14  C09  C10   180.00   0.0  0
 USW  CONST_25  H3   C10  C11  C12   180.00   0.0  0
 USW  Var_01    C18  N06  C05  C04  -150.38  30.0  1
 USW  Var_02    C19  C18  N06  C05   -50.37  30.0  1
 USW  Var_03    C22  C21  O20  C19  -177.28  30.0  1
 USW  Var_04    O20  C19  C18  N06    53.98  30.0  1
 USW  Var_05    C09  S07  N06  C05    72.27  30.0  3
 USW  Var_06    N06  S07  C09  C10   -76.17  30.0  2
 USW  Var_07    H12  C19  O20  C21  -151.67  30.0  1
 USW  Var_08    O1   C15  C12  C11     0.23  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
 USW  plan-1  C09  0.020
 USW  plan-1  C10  0.020
 USW  plan-1  C11  0.020
 USW  plan-1  C12  0.020
 USW  plan-1  C13  0.020
 USW  plan-1  C14  0.020
 USW  plan-1  C15  0.020
 USW  plan-1  S07  0.020
 USW  plan-1  H3   0.020
 USW  plan-1  H4   0.020
 USW  plan-1  H5   0.020
 USW  plan-1  H6   0.020
 USW  plan-2  C02  0.020
 USW  plan-2  C03  0.020
 USW  plan-2  C04  0.020
 USW  plan-2  C05  0.020
 USW  plan-2  C21  0.020
 USW  plan-2  C22  0.020
 USW  plan-2  N06  0.020
 USW  plan-2  O20  0.020
 USW  plan-2  CL1  0.020
 USW  plan-2  H1   0.020
 USW  plan-2  H2   0.020
 USW  plan-2  H14  0.020
 USW  plan-3  C12  0.020
 USW  plan-3  C15  0.020
 USW  plan-3  H7   0.020
 USW  plan-3  O1   0.020

