# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:20:48 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2
#
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
 EFL  EFL  5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide  ligand  43  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EFL
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
 EFL  CAZ  C   CH3   0  -0.446   1.1573  -3.0931  -2.7984
 EFL  OAY  O   O2    0  -0.468   1.4187  -2.6244  -1.4821
 EFL  CAW  C   CR6   0   0.463   1.8010  -1.3594  -1.3069
 EFL  CAV  C   CR16  0  -0.372   1.9893  -0.4405  -2.3356
 EFL  CAU  C   CR16  0  -0.196   2.3652   0.8626  -2.0512
 EFL  CAT  C   CR6   0  -0.129   2.5503   1.2659  -0.7381
 EFL  BR   BR  BR    0  -0.029   3.0520   3.0432  -0.3620
 EFL  CAS  C   CR16  0  -0.199   2.3658   0.3718   0.3027
 EFL  CAR  C   CR6   0  -0.304   1.9994  -0.9331   0.0133
 EFL  SAO  S   S     0   1.368   1.7685  -2.0705   1.3561
 EFL  OAP  O   OS    0  -0.645   2.5563  -3.2675   1.1362
 EFL  OAQ  O   OS    0  -0.636   1.9460  -1.3137   2.5818
 EFL  NAN  N   NC1   0  -0.806   0.1778  -2.5469   1.2894
 EFL  CAB  C   CR6   0   0.275  -0.8241  -1.5409   1.2659
 EFL  CAC  C   CR16  0  -0.392  -1.4858  -1.2537   0.0753
 EFL  CAD  C   CR6   0   0.359  -2.4706  -0.2842   0.0557
 EFL  OAG  O   O2    0  -0.482  -3.0878   0.0365  -1.1005
 EFL  CAH  C   CT    0   0.030  -4.4589   0.4445  -0.9986
 EFL  CAL  C   CH3   0  -0.662  -4.8283   0.9867  -2.3656
 EFL  CAM  C   CH3   0  -0.662  -5.3412  -0.7425  -0.6166
 EFL  CAI  C   C     0   0.551  -4.6073   1.5255   0.0752
 EFL  OAK  O   O     0  -0.452  -5.4529   2.3955   0.0108
 EFL  NAJ  N   NH1   0  -0.723  -3.7673   1.3994   1.1288
 EFL  CAE  C   CR6   0   0.311  -2.7973   0.4080   1.2196
 EFL  CAF  C   CR16  0  -0.330  -2.1396   0.1129   2.4037
 EFL  CAA  C   CR16  0  -0.274  -1.1559  -0.8636   2.4316
 EFL  H1   H   HCH3  0   0.273   0.8512  -4.1294  -2.6937
 EFL  H2   H   HCH3  0   0.242   0.3519  -2.5278  -3.2707
 EFL  H3   H   HCH3  0   0.248   2.0503  -3.0447  -3.4238
 EFL  H4   H   HCR6  0   0.309   1.8449  -0.7208  -3.3693
 EFL  H5   H   HCR6  0   0.297   2.5057   1.5549  -2.8702
 EFL  H6   H   HCR6  0   0.305   2.5029   0.6790   1.3299
 EFL  H7   H   HNC1  0   0.422   0.0448  -3.2860   0.6067
 EFL  H8   H   HCR6  0   0.274  -1.2375  -1.7790  -0.8389
 EFL  H9   H   HCH3  0   0.250  -4.6936   0.2085  -3.1168
 EFL  H10  H   HCH3  0   0.245  -5.8711   1.2940  -2.3860
 EFL  H11  H   HCH3  0   0.250  -4.2130   1.8433  -2.6405
 EFL  H12  H   HCH3  0   0.249  -5.0671  -1.1747   0.3473
 EFL  H13  H   HCH3  0   0.256  -6.3835  -0.4304  -0.5577
 EFL  H14  H   HCH3  0   0.259  -5.2629  -1.5210  -1.3761
 EFL  H15  H   HNH1  0   0.415  -3.8894   2.0352   1.9057
 EFL  H16  H   HCR6  0   0.282  -2.3990   0.6455   3.3098
 EFL  H17  H   HCR6  0   0.272  -0.6628  -1.1030   3.3624

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
 EFL  CAU  CAV  aromatic  1.386  0.020  1.386
 EFL  CAU  CAT  aromatic  1.386  0.020  1.386
 EFL  CAV  CAW  aromatic  1.392  0.020  1.392
 EFL  CAZ  OAY  single    1.422  0.020  1.422
 EFL  BR   CAT  single    1.885  0.020  1.885
 EFL  CAT  CAS  aromatic  1.385  0.020  1.385
 EFL  CAW  OAY  single    1.333  0.020  1.333
 EFL  CAW  CAR  aromatic  1.402  0.020  1.402
 EFL  CAS  CAR  aromatic  1.386  0.020  1.386
 EFL  CAR  SAO  single    1.775  0.020  1.775
 EFL  OAQ  SAO  double    1.451  0.020  1.451
 EFL  SAO  NAN  single    1.662  0.020  1.662
 EFL  SAO  OAP  double    1.450  0.020  1.450
 EFL  CAA  CAF  aromatic  1.386  0.020  1.386
 EFL  CAA  CAB  aromatic  1.388  0.020  1.388
 EFL  CAF  CAE  aromatic  1.386  0.020  1.386
 EFL  NAN  CAB  single    1.420  0.020  1.420
 EFL  CAB  CAC  aromatic  1.392  0.020  1.392
 EFL  CAE  NAJ  single    1.390  0.020  1.390
 EFL  CAE  CAD  aromatic  1.393  0.020  1.393
 EFL  CAC  CAD  aromatic  1.382  0.020  1.382
 EFL  NAJ  CAI  single    1.353  0.020  1.353
 EFL  CAD  OAG  single    1.349  0.020  1.349
 EFL  OAG  CAH  single    1.434  0.020  1.434
 EFL  CAI  OAK  double    1.215  0.020  1.215
 EFL  CAI  CAH  single    1.531  0.020  1.531
 EFL  CAH  CAL  single    1.516  0.020  1.516
 EFL  CAH  CAM  single    1.528  0.020  1.528
 EFL  CAZ  H1   single    0.970  0.020  1.090
 EFL  CAZ  H2   single    0.970  0.020  1.090
 EFL  CAZ  H3   single    0.970  0.020  1.090
 EFL  CAV  H4   single    0.930  0.020  1.080
 EFL  CAU  H5   single    0.930  0.020  1.080
 EFL  CAS  H6   single    0.930  0.020  1.080
 EFL  NAN  H7   single    0.890  0.020  1.040
 EFL  CAC  H8   single    0.930  0.020  1.080
 EFL  CAL  H9   single    0.970  0.020  1.090
 EFL  CAL  H10  single    0.970  0.020  1.090
 EFL  CAL  H11  single    0.970  0.020  1.090
 EFL  CAM  H12  single    0.970  0.020  1.090
 EFL  CAM  H13  single    0.970  0.020  1.090
 EFL  CAM  H14  single    0.970  0.020  1.090
 EFL  NAJ  H15  single    0.860  0.020  1.020
 EFL  CAF  H16  single    0.930  0.020  1.080
 EFL  CAA  H17  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
 EFL  H3   CAZ  H2   109.45  3.000
 EFL  H3   CAZ  H1   109.17  3.000
 EFL  H2   CAZ  H1   109.15  3.000
 EFL  H3   CAZ  OAY  111.44  3.000
 EFL  H2   CAZ  OAY  111.44  3.000
 EFL  H1   CAZ  OAY  106.09  3.000
 EFL  CAW  OAY  CAZ  119.16  3.000
 EFL  CAR  CAW  CAV  118.43  3.000
 EFL  CAR  CAW  OAY  116.94  3.000
 EFL  CAV  CAW  OAY  124.62  3.000
 EFL  H4   CAV  CAU  118.45  3.000
 EFL  H4   CAV  CAW  121.16  3.000
 EFL  CAU  CAV  CAW  120.39  3.000
 EFL  H5   CAU  CAT  120.91  3.000
 EFL  H5   CAU  CAV  118.80  3.000
 EFL  CAT  CAU  CAV  120.28  3.000
 EFL  CAS  CAT  BR   119.63  3.000
 EFL  CAS  CAT  CAU  120.43  3.000
 EFL  BR   CAT  CAU  119.94  3.000
 EFL  H6   CAS  CAR  119.97  3.000
 EFL  H6   CAS  CAT  120.93  3.000
 EFL  CAR  CAS  CAT  119.10  3.000
 EFL  SAO  CAR  CAS  118.67  3.000
 EFL  SAO  CAR  CAW  119.95  3.000
 EFL  CAS  CAR  CAW  121.37  3.000
 EFL  NAN  SAO  OAQ  107.48  3.000
 EFL  NAN  SAO  OAP  106.10  3.000
 EFL  OAQ  SAO  OAP  119.48  3.000
 EFL  OAP  SAO  CAR  110.10  3.000
 EFL  NAN  SAO  CAR  106.14  3.000
 EFL  OAQ  SAO  CAR  106.78  3.000
 EFL  H7   NAN  CAB  114.35  3.000
 EFL  H7   NAN  SAO  111.17  3.000
 EFL  CAB  NAN  SAO  118.22  3.000
 EFL  CAA  CAB  CAC  120.25  3.000
 EFL  CAC  CAB  NAN  119.72  3.000
 EFL  CAA  CAB  NAN  120.02  3.000
 EFL  H8   CAC  CAD  119.44  3.000
 EFL  H8   CAC  CAB  120.85  3.000
 EFL  CAD  CAC  CAB  119.71  3.000
 EFL  CAE  CAD  OAG  119.37  3.000
 EFL  OAG  CAD  CAC  120.32  3.000
 EFL  CAE  CAD  CAC  120.25  3.000
 EFL  CAH  OAG  CAD  116.36  3.000
 EFL  CAI  CAH  CAM  108.50  3.000
 EFL  CAM  CAH  CAL  111.26  3.000
 EFL  CAI  CAH  CAL  110.87  3.000
 EFL  CAM  CAH  OAG  110.42  3.000
 EFL  CAL  CAH  OAG  105.70  3.000
 EFL  CAI  CAH  OAG  110.08  3.000
 EFL  H11  CAL  H10  108.33  3.000
 EFL  H11  CAL  H9   108.51  3.000
 EFL  H10  CAL  H9   107.90  3.000
 EFL  H11  CAL  CAH  111.77  3.000
 EFL  H10  CAL  CAH  110.59  3.000
 EFL  H9   CAL  CAH  109.63  3.000
 EFL  H14  CAM  H13  108.11  3.000
 EFL  H14  CAM  H12  108.33  3.000
 EFL  H13  CAM  H12  107.82  3.000
 EFL  H14  CAM  CAH  109.82  3.000
 EFL  H13  CAM  CAH  110.08  3.000
 EFL  H12  CAM  CAH  112.56  3.000
 EFL  NAJ  CAI  OAK  122.68  3.000
 EFL  OAK  CAI  CAH  122.40  3.000
 EFL  NAJ  CAI  CAH  114.84  3.000
 EFL  H15  NAJ  CAE  118.85  3.000
 EFL  H15  NAJ  CAI  117.68  3.000
 EFL  CAE  NAJ  CAI  123.40  3.000
 EFL  CAF  CAE  NAJ  122.60  3.000
 EFL  NAJ  CAE  CAD  117.62  3.000
 EFL  CAF  CAE  CAD  119.78  3.000
 EFL  H16  CAF  CAA  119.98  3.000
 EFL  H16  CAF  CAE  119.77  3.000
 EFL  CAA  CAF  CAE  120.25  3.000
 EFL  H17  CAA  CAF  119.82  3.000
 EFL  H17  CAA  CAB  120.41  3.000
 EFL  CAF  CAA  CAB  119.76  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
 EFL  CONST_01  CAT  CAU  CAV  CAW     0.00   0.0  0
 EFL  CONST_02  CAT  CAS  CAR  CAW     0.00   0.0  0
 EFL  CONST_03  CAS  CAT  CAU  CAV     0.00   0.0  0
 EFL  CONST_04  CAS  CAR  CAW  CAV     0.00   0.0  0
 EFL  CONST_05  CAR  CAW  CAV  CAU     0.00   0.0  0
 EFL  CONST_06  CAR  CAS  CAT  CAU     0.00   0.0  0
 EFL  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 EFL  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 EFL  CONST_09  CAF  CAA  CAB  CAC     0.00   0.0  0
 EFL  CONST_10  CAF  CAE  CAD  CAC     0.00   0.0  0
 EFL  CONST_11  CAA  CAF  CAE  CAD     0.00   0.0  0
 EFL  CONST_12  CAA  CAB  CAC  CAD     0.00   0.0  0
 EFL  CONST_13  CAE  NAJ  CAI  CAH     0.00   0.0  0
 EFL  CONST_14  CAU  CAV  CAW  OAY   180.00   0.0  0
 EFL  CONST_15  CAS  CAR  CAW  OAY   180.00   0.0  0
 EFL  CONST_16  BR   CAT  CAU  CAV   180.00   0.0  0
 EFL  CONST_17  SAO  CAR  CAW  CAV   180.00   0.0  0
 EFL  CONST_18  SAO  CAR  CAS  CAT   180.00   0.0  0
 EFL  CONST_19  CAR  CAS  CAT  BR    180.00   0.0  0
 EFL  CONST_20  CAF  CAA  CAB  NAN   180.00   0.0  0
 EFL  CONST_21  CAD  CAC  CAB  NAN   180.00   0.0  0
 EFL  CONST_22  CAE  NAJ  CAI  OAK   180.00   0.0  0
 EFL  CONST_23  H5   CAU  CAV  CAW   180.00   0.0  0
 EFL  CONST_24  H6   CAS  CAR  CAW   180.00   0.0  0
 EFL  CONST_25  H4   CAV  CAU  CAT   180.00   0.0  0
 EFL  CONST_26  H16  CAF  CAA  CAB   180.00   0.0  0
 EFL  CONST_27  H17  CAA  CAB  CAC   180.00   0.0  0
 EFL  CONST_28  H8   CAC  CAD  OAG     0.00   0.0  0
 EFL  CONST_29  H15  NAJ  CAI  CAH   180.00   0.0  0
 EFL  Var_01    CAI  NAJ  CAE  CAD    15.24  30.0  1
 EFL  Var_02    CAI  CAH  OAG  CAD    49.96  30.0  1
 EFL  Var_03    NAJ  CAI  CAH  OAG   -33.73  30.0  1
 EFL  Var_04    CAE  CAD  OAG  CAH   -34.59  30.0  1
 EFL  Var_05    CAV  CAW  OAY  CAZ    -1.01  30.0  1
 EFL  Var_06    OAQ  SAO  CAR  CAW  -175.78  30.0  2
 EFL  Var_07    CAB  NAN  SAO  CAR   -53.27  30.0  3
 EFL  Var_08    H9   CAL  CAH  OAG    59.43  30.0  3
 EFL  Var_09    H12  CAM  CAH  OAG    60.68  30.0  3
 EFL  Var_10    H1   CAZ  OAY  CAW  -179.13  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
 EFL  plan-1  OAY  0.020
 EFL  plan-1  CAW  0.020
 EFL  plan-1  CAV  0.020
 EFL  plan-1  CAU  0.020
 EFL  plan-1  CAT  0.020
 EFL  plan-1  BR   0.020
 EFL  plan-1  CAS  0.020
 EFL  plan-1  CAR  0.020
 EFL  plan-1  SAO  0.020
 EFL  plan-1  H4   0.020
 EFL  plan-1  H5   0.020
 EFL  plan-1  H6   0.020
 EFL  plan-2  NAN  0.020
 EFL  plan-2  CAB  0.020
 EFL  plan-2  CAC  0.020
 EFL  plan-2  CAD  0.020
 EFL  plan-2  OAG  0.020
 EFL  plan-2  NAJ  0.020
 EFL  plan-2  CAE  0.020
 EFL  plan-2  CAF  0.020
 EFL  plan-2  CAA  0.020
 EFL  plan-2  H8   0.020
 EFL  plan-2  H16  0.020
 EFL  plan-2  H17  0.020
 EFL  plan-3  SAO  0.020
 EFL  plan-3  NAN  0.020
 EFL  plan-3  CAB  0.020
 EFL  plan-3  H7   0.020
 EFL  plan-4  CAH  0.020
 EFL  plan-4  CAI  0.020
 EFL  plan-4  OAK  0.020
 EFL  plan-4  NAJ  0.020
 EFL  plan-4  CAE  0.020
 EFL  plan-4  H15  0.020

