# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:04:13 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2OCCN(c2c1)[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
 UVK  UVK  4-[(6-fluoranyl-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_UVK
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
 UVK  C02  C  CR6   0   0.513  -12.9517  21.1396   0.3793
 UVK  C03  C  CR16  0  -0.398  -12.8084  20.1220  -0.5469
 UVK  C04  C  CR16  0  -0.349  -13.8943  19.3099  -0.8105
 UVK  C05  C  CR66  0   0.370  -15.1182  19.5228  -0.1800
 UVK  C07  C  C     0  -0.181  -17.3818  18.8825   0.1131
 UVK  C08  C  C     0  -0.402  -17.2704  19.5264   1.4790
 UVK  C12  C  CR6   0  -0.206  -18.1077  22.1671  -0.3226
 UVK  C13  C  CR16  0  -0.211  -17.3444  22.4086  -1.4623
 UVK  C14  C  CR16  0  -0.250  -17.9472  22.3158  -2.7017
 UVK  C15  C  CR6   0  -0.001  -19.3003  21.9933  -2.7966
 UVK  C16  C  CR16  0  -0.260  -20.0502  21.7708  -1.6478
 UVK  C17  C  CR16  0  -0.219  -19.4573  21.8560  -0.3976
 UVK  C18  C  C1    0   0.126  -19.9629  21.8853  -4.1137
 UVK  C21  C  CR66  0   0.234  -15.2487  20.5813   0.7265
 UVK  C22  C  CR16  0  -0.429  -14.1388  21.3692   1.0332
 UVK  F01  F  F     0  -0.318  -11.8906  21.9122   0.6698
 UVK  N09  N  NR6   0  -0.647  -16.4800  20.7567   1.4021
 UVK  O06  O  O     0  -0.467  -16.1051  18.6506  -0.4582
 UVK  O11  O  OS    0  -0.620  -16.3168  23.2598   1.2323
 UVK  O20  O  OS    0  -0.627  -18.3319  22.1841   2.2868
 UVK  S10  S  S     0   1.365  -17.3085  22.2048   1.2611
 UVK  H1   H  HCR6  0   0.283  -11.8623  19.9565  -1.0447
 UVK  H2   H  HCR6  0   0.280  -13.8020  18.4940  -1.5155
 UVK  H3   H  H     0   0.242  -17.9755  19.5044  -0.5612
 UVK  H4   H  H     0   0.265  -17.8723  17.9127   0.1920
 UVK  H5   H  H     0   0.300  -18.2621  19.7284   1.8784
 UVK  H6   H  H     0   0.297  -16.7717  18.8613   2.1861
 UVK  H7   H  HCR6  0   0.297  -16.2972  22.6698  -1.3911
 UVK  H8   H  HCR6  0   0.283  -17.3664  22.4978  -3.5961
 UVK  H9   H  HCR6  0   0.287  -21.1032  21.5284  -1.7265
 UVK  H10  H  HCR6  0   0.296  -20.0410  21.6773   0.4945
 UVK  H11  H  H     0   0.209  -21.0350  21.6264  -4.0708
 UVK  H14  H  HCR6  0   0.292  -14.2070  22.1438   1.7823
 UVK  O1   O  O     0  -0.358  -19.4000  22.0592  -5.1656

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
 UVK  C18  C15  single    1.478  0.020  1.478
 UVK  C15  C14  aromatic  1.394  0.020  1.394
 UVK  C15  C16  aromatic  1.390  0.020  1.390
 UVK  C14  C13  aromatic  1.381  0.020  1.381
 UVK  C16  C17  aromatic  1.386  0.020  1.386
 UVK  C13  C12  aromatic  1.393  0.020  1.393
 UVK  C04  C03  aromatic  1.381  0.020  1.381
 UVK  C04  C05  aromatic  1.393  0.020  1.393
 UVK  C03  C02  aromatic  1.383  0.020  1.383
 UVK  O06  C05  single    1.346  0.020  1.346
 UVK  O06  C07  single    1.418  0.020  1.418
 UVK  C17  C12  aromatic  1.387  0.020  1.387
 UVK  C12  S10  single    1.774  0.020  1.774
 UVK  C05  C21  aromatic  1.400  0.020  1.400
 UVK  C07  C08  single    1.514  0.020  1.514
 UVK  C02  F01  single    1.344  0.020  1.344
 UVK  C02  C22  aromatic  1.375  0.020  1.375
 UVK  C21  C22  aromatic  1.395  0.020  1.395
 UVK  C21  N09  single    1.415  0.020  1.415
 UVK  S10  N09  single    1.674  0.020  1.674
 UVK  S10  O11  double    1.448  0.020  1.448
 UVK  S10  O20  double    1.449  0.020  1.449
 UVK  N09  C08  single    1.464  0.020  1.464
 UVK  C03  H1   single    0.930  0.020  1.080
 UVK  C04  H2   single    0.930  0.020  1.080
 UVK  C07  H3   single    0.970  0.020  1.090
 UVK  C07  H4   single    0.970  0.020  1.090
 UVK  C08  H5   single    0.970  0.020  1.090
 UVK  C08  H6   single    0.970  0.020  1.090
 UVK  C13  H7   single    0.930  0.020  1.080
 UVK  C14  H8   single    0.930  0.020  1.080
 UVK  C16  H9   single    0.930  0.020  1.080
 UVK  C17  H10  single    0.930  0.020  1.080
 UVK  C18  H11  single    0.930  0.020  1.080
 UVK  C22  H14  single    0.930  0.020  1.080
 UVK  C18  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
 UVK  F01  C02  C22  118.88  3.000
 UVK  C22  C02  C03  122.06  3.000
 UVK  F01  C02  C03  119.05  3.000
 UVK  H1   C03  C04  120.64  3.000
 UVK  H1   C03  C02  120.75  3.000
 UVK  C04  C03  C02  118.61  3.000
 UVK  H2   C04  C05  119.01  3.000
 UVK  H2   C04  C03  120.03  3.000
 UVK  C05  C04  C03  120.96  3.000
 UVK  O06  C05  C21  123.75  3.000
 UVK  C21  C05  C04  119.38  3.000
 UVK  O06  C05  C04  116.84  3.000
 UVK  H4   C07  H3   107.86  3.000
 UVK  H4   C07  O06  106.80  3.000
 UVK  H3   C07  O06  109.49  3.000
 UVK  H4   C07  C08  110.26  3.000
 UVK  H3   C07  C08  110.77  3.000
 UVK  O06  C07  C08  111.51  3.000
 UVK  H6   C08  H5   106.97  3.000
 UVK  H6   C08  N09  107.42  3.000
 UVK  H5   C08  N09  110.81  3.000
 UVK  H6   C08  C07  111.03  3.000
 UVK  H5   C08  C07  110.06  3.000
 UVK  N09  C08  C07  110.47  3.000
 UVK  S10  C12  C17  119.43  3.000
 UVK  S10  C12  C13  118.67  3.000
 UVK  C17  C12  C13  121.86  3.000
 UVK  H7   C13  C14  119.85  3.000
 UVK  H7   C13  C12  121.24  3.000
 UVK  C14  C13  C12  118.91  3.000
 UVK  H8   C14  C15  120.24  3.000
 UVK  H8   C14  C13  119.75  3.000
 UVK  C15  C14  C13  120.01  3.000
 UVK  C18  C15  C16  118.88  3.000
 UVK  C16  C15  C14  120.29  3.000
 UVK  C18  C15  C14  120.83  3.000
 UVK  H9   C16  C17  119.66  3.000
 UVK  H9   C16  C15  120.01  3.000
 UVK  C17  C16  C15  120.32  3.000
 UVK  H10  C17  C16  120.21  3.000
 UVK  H10  C17  C12  121.19  3.000
 UVK  C16  C17  C12  118.60  3.000
 UVK  O1   C18  H11  121.41  3.000
 UVK  O1   C18  C15  123.89  3.000
 UVK  H11  C18  C15  114.70  3.000
 UVK  N09  C21  C22  121.14  3.000
 UVK  N09  C21  C05  118.95  3.000
 UVK  C22  C21  C05  119.69  3.000
 UVK  H14  C22  C21  120.49  3.000
 UVK  H14  C22  C02  120.29  3.000
 UVK  C21  C22  C02  119.22  3.000
 UVK  S10  N09  C21  119.83  3.000
 UVK  S10  N09  C08  117.65  3.000
 UVK  C21  N09  C08  112.98  3.000
 UVK  C07  O06  C05  118.10  3.000
 UVK  O20  S10  O11  120.53  3.000
 UVK  O20  S10  N09  106.11  3.000
 UVK  O11  S10  N09  107.03  3.000
 UVK  O20  S10  C12  108.26  3.000
 UVK  O11  S10  C12  107.83  3.000
 UVK  N09  S10  C12  106.24  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
 UVK  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 UVK  CONST_02  C05  C21  C22  C02    0.00   0.0  0
 UVK  CONST_03  C21  C05  C04  C03    0.00   0.0  0
 UVK  CONST_04  C21  C22  C02  C03    0.00   0.0  0
 UVK  CONST_05  C22  C02  C03  C04    0.00   0.0  0
 UVK  CONST_06  C22  C21  C05  C04    0.00   0.0  0
 UVK  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 UVK  CONST_08  C15  C16  C17  C12    0.00   0.0  0
 UVK  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 UVK  CONST_10  C16  C17  C12  C13    0.00   0.0  0
 UVK  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 UVK  CONST_12  C17  C12  C13  C14    0.00   0.0  0
 UVK  CONST_13  F01  C02  C03  C04  180.00   0.0  0
 UVK  CONST_14  C18  C15  C14  C13  180.00   0.0  0
 UVK  CONST_15  S10  C12  C13  C14  180.00   0.0  0
 UVK  CONST_16  S10  C12  C17  C16  180.00   0.0  0
 UVK  CONST_17  C18  C15  C16  C17  180.00   0.0  0
 UVK  CONST_18  F01  C02  C22  C21  180.00   0.0  0
 UVK  CONST_19  H2   C04  C03  C02  180.00   0.0  0
 UVK  CONST_20  H14  C22  C02  C03  180.00   0.0  0
 UVK  CONST_21  H1   C03  C04  C05  180.00   0.0  0
 UVK  CONST_22  H8   C14  C13  C12  180.00   0.0  0
 UVK  CONST_23  H9   C16  C17  C12  180.00   0.0  0
 UVK  CONST_24  H10  C17  C12  C13  180.00   0.0  0
 UVK  CONST_25  H7   C13  C14  C15  180.00   0.0  0
 UVK  Var_01    C08  C07  O06  C05  -32.95  30.0  1
 UVK  Var_02    C08  N09  C21  C05   23.27  30.0  1
 UVK  Var_03    C21  C05  O06  C07    5.49  30.0  1
 UVK  Var_04    C21  N09  C08  C07  -49.88  30.0  1
 UVK  Var_05    O06  C07  C08  N09   55.15  30.0  1
 UVK  Var_06    C12  S10  N09  C08  -66.15  30.0  1
 UVK  Var_07    N09  S10  C12  C13  -77.21  30.0  2
 UVK  Var_08    O1   C18  C15  C14    0.17  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
 UVK  plan-1  C12  0.020
 UVK  plan-1  C13  0.020
 UVK  plan-1  C14  0.020
 UVK  plan-1  C15  0.020
 UVK  plan-1  C16  0.020
 UVK  plan-1  C17  0.020
 UVK  plan-1  C18  0.020
 UVK  plan-1  S10  0.020
 UVK  plan-1  H7   0.020
 UVK  plan-1  H8   0.020
 UVK  plan-1  H9   0.020
 UVK  plan-1  H10  0.020
 UVK  plan-2  C02  0.020
 UVK  plan-2  C03  0.020
 UVK  plan-2  C04  0.020
 UVK  plan-2  C05  0.020
 UVK  plan-2  C21  0.020
 UVK  plan-2  C22  0.020
 UVK  plan-2  F01  0.020
 UVK  plan-2  N09  0.020
 UVK  plan-2  O06  0.020
 UVK  plan-2  H1   0.020
 UVK  plan-2  H2   0.020
 UVK  plan-2  H14  0.020
 UVK  plan-3  C15  0.020
 UVK  plan-3  C18  0.020
 UVK  plan-3  H11  0.020
 UVK  plan-3  O1   0.020

