# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:05:06 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3ccc(Br)cc3C
#
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
 5XE  5XE  4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide  ligand  44  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5XE
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
 5XE  CAZ  C   CH3   0  -0.737  -1.9964  -3.2254  -1.2639
 5XE  CAT  C   CR6   0   0.169  -2.0249  -1.7830  -0.8530
 5XE  CAU  C   CR16  0  -0.272  -2.6708  -0.8743  -1.6858
 5XE  CAV  C   CR6   0  -0.086  -2.7092   0.4772  -1.3776
 5XE  BR   BR  BR    0  -0.022  -3.5821   1.6614  -2.5532
 5XE  CAW  C   CR16  0  -0.239  -2.1126   0.9715  -0.2313
 5XE  CAX  C   CR16  0  -0.209  -1.4750   0.0794   0.6142
 5XE  CAR  C   CR6   0  -0.262  -1.4367  -1.2758   0.3131
 5XE  SAA  S   S     0   1.362  -0.5229  -2.3132   1.4343
 5XE  OAC  O   OS    0  -0.640  -0.2874  -1.5377   2.6390
 5XE  OAD  O   OS    0  -0.649  -1.1456  -3.6198   1.5464
 5XE  NAB  N   NC1   0  -0.791   0.9625  -2.5659   0.7273
 5XE  CAE  C   CR6   0   0.140   1.7087  -1.4139   0.3661
 5XE  CAF  C   CR16  0  -0.325   2.4551  -0.7621   1.3457
 5XE  CAG  C   CR56  0   0.314   3.1287   0.3830   0.9855
 5XE  NAL  N   NR5   0  -0.584   3.9223   1.2534   1.7053
 5XE  CAP  C   CH3   0  -0.533   4.2444   1.1261   3.1027
 5XE  CAM  C   CR5   0   0.656   4.3831   2.2496   0.8823
 5XE  OAO  O   O     0  -0.503   5.1126   3.1765   1.1871
 5XE  NAN  N   NR5   0  -0.586   3.8529   1.9955  -0.3662
 5XE  CAQ  C   CH3   0  -0.537   4.0865   2.8027  -1.5359
 5XE  CAH  C   CR56  0   0.374   3.0838   0.8596  -0.3247
 5XE  CAI  C   CR16  0  -0.463   2.3677   0.2160  -1.3165
 5XE  CAJ  C   CR6   0   0.402   1.6637  -0.9322  -0.9537
 5XE  OAK  O   O2    0  -0.475   0.9279  -1.6570  -1.8139
 5XE  CAS  C   CH3   0  -0.439   0.6432  -1.1198  -3.0898
 5XE  H1   H   HCH3  0   0.270  -2.5733  -3.8499  -0.5844
 5XE  H2   H   HCH3  0   0.259  -2.4163  -3.3372  -2.2613
 5XE  H3   H   HCH3  0   0.245  -0.9816  -3.6199  -1.2953
 5XE  H4   H   HCR6  0   0.286  -3.1364  -1.2406  -2.5915
 5XE  H5   H   HCR6  0   0.290  -2.1325   2.0244   0.0126
 5XE  H6   H   HCR6  0   0.293  -1.0063   0.4584   1.5106
 5XE  H7   H   HNC1  0   0.417   0.9405  -3.3149   0.0428
 5XE  H8   H   HCR6  0   0.281   2.4901  -1.1576   2.3512
 5XE  H9   H   HCH3  0   0.254   4.9259   0.2931   3.2776
 5XE  H10  H   HCH3  0   0.268   4.7170   2.0419   3.4452
 5XE  H11  H   HCH3  0   0.255   3.3374   0.9678   3.6847
 5XE  H12  H   HCH3  0   0.270   4.7067   3.6506  -1.2622
 5XE  H13  H   HCH3  0   0.256   4.6002   2.2275  -2.3058
 5XE  H14  H   HCH3  0   0.257   3.1454   3.1738  -1.9404
 5XE  H15  H   HCR6  0   0.301   2.3555   0.5957  -2.3290
 5XE  H16  H   HCH3  0   0.262  -0.0483  -1.8094  -3.5676
 5XE  H17  H   HCH3  0   0.230   0.1693  -0.1376  -3.0171
 5XE  H18  H   HCH3  0   0.240   1.5407  -1.0384  -3.7081

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
 5XE  BR   CAV  single    1.883  0.020  1.883
 5XE  CAV  CAW  aromatic  1.384  0.020  1.384
 5XE  CAV  CAU  aromatic  1.387  0.020  1.387
 5XE  CAW  CAX  aromatic  1.385  0.020  1.385
 5XE  CAU  CAT  aromatic  1.392  0.020  1.392
 5XE  CAX  CAR  aromatic  1.389  0.020  1.389
 5XE  CAT  CAR  aromatic  1.401  0.020  1.401
 5XE  CAT  CAZ  single    1.500  0.020  1.500
 5XE  CAR  SAA  single    1.780  0.020  1.780
 5XE  OAC  SAA  double    1.452  0.020  1.452
 5XE  SAA  OAD  double    1.452  0.020  1.452
 5XE  SAA  NAB  single    1.664  0.020  1.664
 5XE  NAB  CAE  single    1.419  0.020  1.419
 5XE  CAE  CAF  aromatic  1.393  0.020  1.393
 5XE  CAE  CAJ  aromatic  1.406  0.020  1.406
 5XE  OAK  CAJ  single    1.344  0.020  1.344
 5XE  OAK  CAS  single    1.413  0.020  1.413
 5XE  CAF  CAG  aromatic  1.377  0.020  1.377
 5XE  CAJ  CAI  aromatic  1.395  0.020  1.395
 5XE  CAG  NAL  single    1.380  0.020  1.380
 5XE  CAG  CAH  aromatic  1.395  0.020  1.395
 5XE  CAP  NAL  single    1.440  0.020  1.440
 5XE  CAI  CAH  aromatic  1.382  0.020  1.382
 5XE  NAL  CAM  single    1.372  0.020  1.372
 5XE  CAH  NAN  single    1.372  0.020  1.372
 5XE  NAN  CAM  single    1.380  0.020  1.380
 5XE  NAN  CAQ  single    1.440  0.020  1.440
 5XE  CAM  OAO  double    1.218  0.020  1.218
 5XE  CAZ  H1   single    0.970  0.020  1.090
 5XE  CAZ  H2   single    0.970  0.020  1.090
 5XE  CAZ  H3   single    0.970  0.020  1.090
 5XE  CAU  H4   single    0.930  0.020  1.080
 5XE  CAW  H5   single    0.930  0.020  1.080
 5XE  CAX  H6   single    0.930  0.020  1.080
 5XE  NAB  H7   single    0.890  0.020  1.040
 5XE  CAF  H8   single    0.930  0.020  1.080
 5XE  CAP  H9   single    0.970  0.020  1.090
 5XE  CAP  H10  single    0.970  0.020  1.090
 5XE  CAP  H11  single    0.970  0.020  1.090
 5XE  CAQ  H12  single    0.970  0.020  1.090
 5XE  CAQ  H13  single    0.970  0.020  1.090
 5XE  CAQ  H14  single    0.970  0.020  1.090
 5XE  CAI  H15  single    0.930  0.020  1.080
 5XE  CAS  H16  single    0.970  0.020  1.090
 5XE  CAS  H17  single    0.970  0.020  1.090
 5XE  CAS  H18  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
 5XE  H3   CAZ  H2   107.21  3.000
 5XE  H3   CAZ  H1   107.70  3.000
 5XE  H2   CAZ  H1   107.99  3.000
 5XE  H3   CAZ  CAT  111.95  3.000
 5XE  H2   CAZ  CAT  110.04  3.000
 5XE  H1   CAZ  CAT  111.76  3.000
 5XE  CAR  CAT  CAU  117.17  3.000
 5XE  CAR  CAT  CAZ  124.62  3.000
 5XE  CAU  CAT  CAZ  118.21  3.000
 5XE  H4   CAU  CAV  120.26  3.000
 5XE  H4   CAU  CAT  118.65  3.000
 5XE  CAV  CAU  CAT  121.08  3.000
 5XE  CAW  CAV  BR   119.50  3.000
 5XE  CAW  CAV  CAU  121.36  3.000
 5XE  BR   CAV  CAU  119.14  3.000
 5XE  H5   CAW  CAX  119.88  3.000
 5XE  H5   CAW  CAV  121.81  3.000
 5XE  CAX  CAW  CAV  118.31  3.000
 5XE  H6   CAX  CAR  120.69  3.000
 5XE  H6   CAX  CAW  118.71  3.000
 5XE  CAR  CAX  CAW  120.60  3.000
 5XE  SAA  CAR  CAX  116.51  3.000
 5XE  SAA  CAR  CAT  121.92  3.000
 5XE  CAX  CAR  CAT  121.47  3.000
 5XE  NAB  SAA  OAD  106.20  3.000
 5XE  NAB  SAA  OAC  106.79  3.000
 5XE  OAD  SAA  OAC  119.09  3.000
 5XE  NAB  SAA  CAR  106.20  3.000
 5XE  OAD  SAA  CAR  110.67  3.000
 5XE  OAC  SAA  CAR  107.13  3.000
 5XE  H7   NAB  CAE  116.03  3.000
 5XE  H7   NAB  SAA  112.28  3.000
 5XE  CAE  NAB  SAA  117.01  3.000
 5XE  CAJ  CAE  CAF  121.13  3.000
 5XE  CAJ  CAE  NAB  120.01  3.000
 5XE  CAF  CAE  NAB  118.84  3.000
 5XE  H8   CAF  CAG  122.13  3.000
 5XE  H8   CAF  CAE  120.01  3.000
 5XE  CAG  CAF  CAE  117.86  3.000
 5XE  CAH  CAG  NAL  107.03  3.000
 5XE  CAH  CAG  CAF  120.95  3.000
 5XE  NAL  CAG  CAF  132.02  3.000
 5XE  CAM  NAL  CAP  124.85  3.000
 5XE  CAM  NAL  CAG  109.76  3.000
 5XE  CAP  NAL  CAG  125.38  3.000
 5XE  H11  CAP  H10  108.44  3.000
 5XE  H11  CAP  H9   108.89  3.000
 5XE  H10  CAP  H9   108.77  3.000
 5XE  H11  CAP  NAL  110.19  3.000
 5XE  H10  CAP  NAL  109.20  3.000
 5XE  H9   CAP  NAL  111.29  3.000
 5XE  NAN  CAM  OAO  126.62  3.000
 5XE  OAO  CAM  NAL  127.12  3.000
 5XE  NAN  CAM  NAL  106.26  3.000
 5XE  CAH  NAN  CAQ  125.40  3.000
 5XE  CAQ  NAN  CAM  124.70  3.000
 5XE  CAH  NAN  CAM  109.90  3.000
 5XE  H14  CAQ  H13  108.95  3.000
 5XE  H14  CAQ  H12  108.73  3.000
 5XE  H13  CAQ  H12  108.73  3.000
 5XE  H14  CAQ  NAN  110.63  3.000
 5XE  H13  CAQ  NAN  110.76  3.000
 5XE  H12  CAQ  NAN  109.00  3.000
 5XE  CAI  CAH  NAN  130.84  3.000
 5XE  NAN  CAH  CAG  107.04  3.000
 5XE  CAI  CAH  CAG  122.11  3.000
 5XE  H15  CAI  CAJ  121.79  3.000
 5XE  H15  CAI  CAH  120.94  3.000
 5XE  CAJ  CAI  CAH  117.27  3.000
 5XE  OAK  CAJ  CAI  123.62  3.000
 5XE  CAI  CAJ  CAE  120.67  3.000
 5XE  OAK  CAJ  CAE  115.70  3.000
 5XE  CAS  OAK  CAJ  118.88  3.000
 5XE  H18  CAS  H17  109.07  3.000
 5XE  H18  CAS  H16  108.72  3.000
 5XE  H17  CAS  H16  108.87  3.000
 5XE  H18  CAS  OAK  111.94  3.000
 5XE  H17  CAS  OAK  111.65  3.000
 5XE  H16  CAS  OAK  106.48  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
 5XE  CONST_01  CAW  CAV  CAU  CAT     0.00   0.0  0
 5XE  CONST_02  CAW  CAX  CAR  CAT     0.00   0.0  0
 5XE  CONST_03  CAX  CAW  CAV  CAU     0.00   0.0  0
 5XE  CONST_04  CAX  CAR  CAT  CAU     0.00   0.0  0
 5XE  CONST_05  CAR  CAX  CAW  CAV     0.00   0.0  0
 5XE  CONST_06  CAR  CAT  CAU  CAV     0.00   0.0  0
 5XE  CONST_07  CAH  CAG  CAF  CAE     0.00   0.0  0
 5XE  CONST_08  CAH  CAI  CAJ  CAE     0.00   0.0  0
 5XE  CONST_09  CAI  CAJ  CAE  CAF     0.00   0.0  0
 5XE  CONST_10  CAI  CAH  CAG  CAF     0.00   0.0  0
 5XE  CONST_11  CAJ  CAE  CAF  CAG     0.00   0.0  0
 5XE  CONST_12  CAJ  CAI  CAH  CAG     0.00   0.0  0
 5XE  CONST_13  NAN  CAM  NAL  CAG     0.00   0.0  0
 5XE  CONST_14  CAM  NAN  CAH  CAG     0.00   0.0  0
 5XE  CONST_15  NAN  CAH  CAG  NAL     0.00   0.0  0
 5XE  CONST_16  CAH  NAN  CAM  NAL     0.00   0.0  0
 5XE  CONST_17  CAH  CAG  NAL  CAM     0.00   0.0  0
 5XE  CONST_18  CAV  CAU  CAT  CAZ   180.00   0.0  0
 5XE  CONST_19  CAX  CAR  CAT  CAZ   180.00   0.0  0
 5XE  CONST_20  BR   CAV  CAU  CAT   180.00   0.0  0
 5XE  CONST_21  SAA  CAR  CAT  CAU   180.00   0.0  0
 5XE  CONST_22  CAX  CAW  CAV  BR    180.00   0.0  0
 5XE  CONST_23  SAA  CAR  CAX  CAW   180.00   0.0  0
 5XE  CONST_24  CAG  CAF  CAE  NAB   180.00   0.0  0
 5XE  CONST_25  CAI  CAJ  CAE  NAB   180.00   0.0  0
 5XE  CONST_26  OAK  CAJ  CAE  CAF   180.00   0.0  0
 5XE  CONST_27  OAK  CAJ  CAI  CAH   180.00   0.0  0
 5XE  CONST_28  OAO  CAM  NAL  CAG   180.00   0.0  0
 5XE  CONST_29  CAQ  NAN  CAH  CAG   180.00   0.0  0
 5XE  CONST_30  CAQ  NAN  CAM  NAL   180.00   0.0  0
 5XE  CONST_31  CAH  CAG  NAL  CAP   180.00   0.0  0
 5XE  CONST_32  NAN  CAM  NAL  CAP   180.00   0.0  0
 5XE  CONST_33  CAH  NAN  CAM  OAO   180.00   0.0  0
 5XE  CONST_34  H6   CAX  CAR  CAT   180.00   0.0  0
 5XE  CONST_35  H5   CAW  CAV  CAU   180.00   0.0  0
 5XE  CONST_36  H4   CAU  CAV  CAW   180.00   0.0  0
 5XE  CONST_37  H15  CAI  CAJ  CAE   180.00   0.0  0
 5XE  CONST_38  H8   CAF  CAG  NAL     0.00   0.0  0
 5XE  CONST_41  OAO  CAM  NAL  CAP     0.00   0.0  0
 5XE  CONST_42  CAQ  NAN  CAM  OAO     0.00   0.0  0
 5XE  Var_01    OAC  SAA  CAR  CAT  -169.01  30.0  2
 5XE  Var_02    CAE  NAB  SAA  CAR    55.05  30.0  3
 5XE  Var_03    H1   CAZ  CAT  CAU  -113.56  30.0  2
 5XE  Var_04    H9   CAP  NAL  CAG    70.87  30.0  3
 5XE  Var_05    H12  CAQ  NAN  CAM    -2.21  30.0  3
 5XE  Var_06    H16  CAS  OAK  CAJ  -173.61  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
 5XE  plan-1  CAZ  0.020
 5XE  plan-1  CAT  0.020
 5XE  plan-1  CAU  0.020
 5XE  plan-1  CAV  0.020
 5XE  plan-1  BR   0.020
 5XE  plan-1  CAW  0.020
 5XE  plan-1  CAX  0.020
 5XE  plan-1  CAR  0.020
 5XE  plan-1  SAA  0.020
 5XE  plan-1  H4   0.020
 5XE  plan-1  H5   0.020
 5XE  plan-1  H6   0.020
 5XE  plan-2  NAB  0.020
 5XE  plan-2  CAE  0.020
 5XE  plan-2  CAF  0.020
 5XE  plan-2  CAG  0.020
 5XE  plan-2  NAL  0.020
 5XE  plan-2  CAP  0.020
 5XE  plan-2  CAM  0.020
 5XE  plan-2  OAO  0.020
 5XE  plan-2  NAN  0.020
 5XE  plan-2  CAQ  0.020
 5XE  plan-2  CAH  0.020
 5XE  plan-2  CAI  0.020
 5XE  plan-2  CAJ  0.020
 5XE  plan-2  OAK  0.020
 5XE  plan-2  H8   0.020
 5XE  plan-2  H15  0.020
 5XE  plan-3  SAA  0.020
 5XE  plan-3  NAB  0.020
 5XE  plan-3  CAE  0.020
 5XE  plan-3  H7   0.020

