# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:45:01 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3
#
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
 MXM  MXM  '4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide'  ligand  36  23  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MXM
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
 MXM  CAW  C  CH3   0  -0.713   7.0024  -0.7329   0.3712
 MXM  CAV  C  CR5   0  -0.209   5.6497  -0.1405   0.1930
 MXM  SAT  S  S2    0   0.196   4.2027  -1.0865   0.3131
 MXM  CAU  C  CR15  0  -0.037   5.3011   1.1416  -0.0711
 MXM  NAS  N  N     0  -0.397   3.9642   1.4164  -0.1842
 MXM  CAR  C  CR5   0   0.298   3.2677   0.3474  -0.0081
 MXM  NAP  N  NH1   0  -0.732   1.8990   0.2324  -0.0545
 MXM  CAN  C  C     0   0.557   0.9945   1.2519  -0.2325
 MXM  OAQ  O  O     0  -0.424   1.3069   2.4162  -0.3547
 MXM  CAG  C  C     0  -0.061  -0.4019   0.7647  -0.2479
 MXM  CAC  C  C     0   0.400  -1.4819   1.5730  -0.0952
 MXM  OAH  O  OH1   0  -0.572  -1.3349   2.8841   0.0422
 MXM  CAA  C  CR6   0   0.119  -2.8506   1.0243  -0.0651
 MXM  CAD  C  CR16  0  -0.313  -3.9524   1.8096  -0.3971
 MXM  CAI  C  CR16  0  -0.219  -5.2309   1.2713  -0.3701
 MXM  CAM  C  CR16  0  -0.245  -5.4330  -0.0560  -0.0233
 MXM  CAF  C  CR16  0  -0.240  -4.3488  -0.8612   0.2987
 MXM  CAB  C  CR6   0  -0.256  -3.0821  -0.3110   0.2808
 MXM  SAE  S  S     0   1.376  -1.6637  -1.2772   0.6847
 MXM  OAK  O  OS    0  -0.629  -1.9070  -2.6649   0.3470
 MXM  OAL  O  OS    0  -0.627  -1.2074  -0.9245   2.0126
 MXM  NAJ  N  N     0  -0.655  -0.5811  -0.6403  -0.4028
 MXM  CAO  C  CH3   0  -0.539  -0.6552  -1.1259  -1.7868
 MXM  H1   H  HCH3  0   0.257   7.2073  -1.5075  -0.3686
 MXM  H2   H  HCH3  0   0.259   7.7576   0.0440   0.2616
 MXM  H3   H  HCH3  0   0.257   7.1212  -1.1801   1.3587
 MXM  H4   H  HCR5  0   0.268   6.0168   1.9433  -0.1930
 MXM  H5   H  HNH1  0   0.431   1.5026  -0.6840   0.1056
 MXM  H7   H  HOH1  0   0.494  -2.1288   3.2920   0.4101
 MXM  H8   H  HCR6  0   0.287  -3.8320   2.8409  -0.7040
 MXM  H9   H  HCR6  0   0.286  -6.0739   1.8953  -0.6331
 MXM  H10  H  HCR6  0   0.286  -6.4319  -0.4694  -0.0095
 MXM  H11  H  HCR6  0   0.293  -4.4975  -1.9004   0.5592
 MXM  H14  H  HCH3  0   0.275   0.1849  -0.6992  -2.3299
 MXM  H15  H  HCH3  0   0.276  -0.5594  -2.2070  -1.8148
 MXM  H16  H  HCH3  0   0.253  -1.5785  -0.8209  -2.2842

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
 MXM  CAW  CAV  single    1.488  0.020  1.488
 MXM  CAV  SAT  aromatic  1.733  0.020  1.733
 MXM  CAV  CAU  aromatic  1.355  0.020  1.355
 MXM  SAT  CAR  aromatic  1.742  0.020  1.742
 MXM  CAU  NAS  aromatic  1.370  0.020  1.370
 MXM  NAS  CAR  aromatic  1.288  0.020  1.288
 MXM  CAR  NAP  single    1.374  0.020  1.374
 MXM  NAP  CAN  single    1.375  0.020  1.375
 MXM  CAN  OAQ  double    1.212  0.020  1.212
 MXM  CAN  CAG  single    1.479  0.020  1.479
 MXM  CAG  CAC  double    1.358  0.020  1.358
 MXM  CAG  NAJ  single    1.425  0.020  1.425
 MXM  CAC  OAH  single    1.326  0.020  1.326
 MXM  CAC  CAA  single    1.475  0.020  1.475
 MXM  CAA  CAD  aromatic  1.393  0.020  1.393
 MXM  CAA  CAB  aromatic  1.399  0.020  1.399
 MXM  CAD  CAI  aromatic  1.387  0.020  1.387
 MXM  CAI  CAM  aromatic  1.387  0.020  1.387
 MXM  CAM  CAF  aromatic  1.388  0.020  1.388
 MXM  CAF  CAB  aromatic  1.381  0.020  1.381
 MXM  CAB  SAE  single    1.763  0.020  1.763
 MXM  SAE  OAK  double    1.449  0.020  1.449
 MXM  SAE  OAL  double    1.448  0.020  1.448
 MXM  SAE  NAJ  single    1.661  0.020  1.661
 MXM  NAJ  CAO  single    1.469  0.020  1.469
 MXM  CAW  H1   single    0.970  0.020  1.090
 MXM  CAW  H2   single    0.970  0.020  1.090
 MXM  CAW  H3   single    0.970  0.020  1.090
 MXM  CAU  H4   single    0.930  0.020  1.080
 MXM  NAP  H5   single    0.860  0.020  1.020
 MXM  OAH  H7   single    0.850  0.020  0.980
 MXM  CAD  H8   single    0.930  0.020  1.080
 MXM  CAI  H9   single    0.930  0.020  1.080
 MXM  CAM  H10  single    0.930  0.020  1.080
 MXM  CAF  H11  single    0.930  0.020  1.080
 MXM  CAO  H14  single    0.970  0.020  1.090
 MXM  CAO  H15  single    0.970  0.020  1.090
 MXM  CAO  H16  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
 MXM  H3   CAW  H2   107.95  3.000
 MXM  H3   CAW  H1   107.61  3.000
 MXM  H2   CAW  H1   107.95  3.000
 MXM  H3   CAW  CAV  111.77  3.000
 MXM  H2   CAW  CAV  109.54  3.000
 MXM  H1   CAW  CAV  111.87  3.000
 MXM  CAU  CAV  SAT  108.38  3.000
 MXM  CAU  CAV  CAW  129.37  3.000
 MXM  SAT  CAV  CAW  122.25  3.000
 MXM  CAR  SAT  CAV   89.20  3.000
 MXM  H4   CAU  NAS  119.21  3.000
 MXM  H4   CAU  CAV  123.59  3.000
 MXM  NAS  CAU  CAV  117.20  3.000
 MXM  CAR  NAS  CAU  110.49  3.000
 MXM  NAP  CAR  NAS  127.11  3.000
 MXM  NAP  CAR  SAT  118.16  3.000
 MXM  NAS  CAR  SAT  114.72  3.000
 MXM  H5   NAP  CAN  115.77  3.000
 MXM  H5   NAP  CAR  117.44  3.000
 MXM  CAN  NAP  CAR  126.70  3.000
 MXM  CAG  CAN  OAQ  123.98  3.000
 MXM  CAG  CAN  NAP  112.23  3.000
 MXM  OAQ  CAN  NAP  123.79  3.000
 MXM  NAJ  CAG  CAC  119.96  3.000
 MXM  NAJ  CAG  CAN  116.40  3.000
 MXM  CAC  CAG  CAN  123.63  3.000
 MXM  CAA  CAC  OAH  117.93  3.000
 MXM  CAA  CAC  CAG  121.27  3.000
 MXM  OAH  CAC  CAG  120.80  3.000
 MXM  H7   OAH  CAC  111.47  3.000
 MXM  CAB  CAA  CAD  117.79  3.000
 MXM  CAB  CAA  CAC  120.91  3.000
 MXM  CAD  CAA  CAC  121.29  3.000
 MXM  H8   CAD  CAI  118.52  3.000
 MXM  H8   CAD  CAA  121.10  3.000
 MXM  CAI  CAD  CAA  120.36  3.000
 MXM  H9   CAI  CAM  119.97  3.000
 MXM  H9   CAI  CAD  119.33  3.000
 MXM  CAM  CAI  CAD  120.70  3.000
 MXM  H10  CAM  CAF  119.79  3.000
 MXM  H10  CAM  CAI  120.26  3.000
 MXM  CAF  CAM  CAI  119.96  3.000
 MXM  H11  CAF  CAB  120.79  3.000
 MXM  H11  CAF  CAM  120.38  3.000
 MXM  CAB  CAF  CAM  118.83  3.000
 MXM  SAE  CAB  CAF  121.10  3.000
 MXM  SAE  CAB  CAA  116.53  3.000
 MXM  CAF  CAB  CAA  122.36  3.000
 MXM  NAJ  SAE  OAL  107.55  3.000
 MXM  NAJ  SAE  OAK  108.90  3.000
 MXM  OAL  SAE  OAK  120.00  3.000
 MXM  NAJ  SAE  CAB   99.45  3.000
 MXM  OAL  SAE  CAB  109.28  3.000
 MXM  OAK  SAE  CAB  109.66  3.000
 MXM  CAO  NAJ  SAE  117.21  3.000
 MXM  CAO  NAJ  CAG  115.78  3.000
 MXM  SAE  NAJ  CAG  112.88  3.000
 MXM  H16  CAO  H15  109.93  3.000
 MXM  H16  CAO  H14  108.42  3.000
 MXM  H15  CAO  H14  108.04  3.000
 MXM  H16  CAO  NAJ  112.30  3.000
 MXM  H15  CAO  NAJ  110.43  3.000
 MXM  H14  CAO  NAJ  107.57  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
 MXM  CONST_01  NAS  CAR  SAT  CAV     0.00   0.0  0
 MXM  CONST_02  CAR  NAS  CAU  CAV     0.00   0.0  0
 MXM  CONST_03  NAS  CAU  CAV  SAT     0.00   0.0  0
 MXM  CONST_04  CAU  NAS  CAR  SAT     0.00   0.0  0
 MXM  CONST_05  CAR  SAT  CAV  CAU     0.00   0.0  0
 MXM  CONST_06  CAM  CAI  CAD  CAA     0.00   0.0  0
 MXM  CONST_07  CAM  CAF  CAB  CAA     0.00   0.0  0
 MXM  CONST_08  CAF  CAB  CAA  CAD     0.00   0.0  0
 MXM  CONST_09  CAF  CAM  CAI  CAD     0.00   0.0  0
 MXM  CONST_10  CAB  CAA  CAD  CAI     0.00   0.0  0
 MXM  CONST_11  CAB  CAF  CAM  CAI     0.00   0.0  0
 MXM  CONST_12  CAR  SAT  CAV  CAW   180.00   0.0  0
 MXM  CONST_13  NAS  CAU  CAV  CAW   180.00   0.0  0
 MXM  CONST_14  NAP  CAR  SAT  CAV   180.00   0.0  0
 MXM  CONST_15  NAP  CAR  NAS  CAU   180.00   0.0  0
 MXM  CONST_16  H4   CAU  CAV  SAT   180.00   0.0  0
 MXM  CONST_17  H8   CAD  CAA  CAC     0.00   0.0  0
 MXM  CONST_18  H9   CAI  CAD  CAA   180.00   0.0  0
 MXM  CONST_19  H11  CAF  CAB  CAA   180.00   0.0  0
 MXM  CONST_20  H10  CAM  CAI  CAD   180.00   0.0  0
 MXM  CONST_21  CAG  CAN  NAP  CAR   180.00   0.0  0
 MXM  CONST_22  CAN  NAP  CAR  SAT   180.00   0.0  0
 MXM  CONST_23  CAN  NAP  CAR  NAS     0.00   0.0  0
 MXM  CONST_24  H5   NAP  CAR  SAT     0.00   0.0  0
 MXM  CONST_25  OAQ  CAN  NAP  CAR     0.00   0.0  0
 MXM  Var_01    CAD  CAA  CAC  CAG  -156.22  30.0  1
 MXM  Var_02    CAB  SAE  NAJ  CAG    58.25  30.0  1
 MXM  Var_03    SAE  NAJ  CAG  CAC   -45.67  30.0  1
 MXM  Var_04    NAJ  CAG  CAC  CAA     0.94  30.0  1
 MXM  Var_05    NAJ  SAE  CAB  CAA   -36.54  30.0  1
 MXM  Var_06    CAC  CAG  CAN  NAP   164.04  30.0  2
 MXM  Var_07    H1   CAW  CAV  SAT    60.83  30.0  2
 MXM  Var_08    H14  CAO  NAJ  CAG    49.19  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
 MXM  plan-1  CAW  0.020
 MXM  plan-1  CAV  0.020
 MXM  plan-1  SAT  0.020
 MXM  plan-1  CAU  0.020
 MXM  plan-1  NAS  0.020
 MXM  plan-1  CAR  0.020
 MXM  plan-1  NAP  0.020
 MXM  plan-1  H4   0.020
 MXM  plan-2  CAC  0.020
 MXM  plan-2  CAA  0.020
 MXM  plan-2  CAD  0.020
 MXM  plan-2  CAI  0.020
 MXM  plan-2  CAM  0.020
 MXM  plan-2  CAF  0.020
 MXM  plan-2  CAB  0.020
 MXM  plan-2  SAE  0.020
 MXM  plan-2  H8   0.020
 MXM  plan-2  H9   0.020
 MXM  plan-2  H10  0.020
 MXM  plan-2  H11  0.020
 MXM  plan-3  CAR  0.020
 MXM  plan-3  NAP  0.020
 MXM  plan-3  CAN  0.020
 MXM  plan-3  OAQ  0.020
 MXM  plan-3  CAG  0.020
 MXM  plan-3  H5   0.020
 MXM  plan-4  CAG  0.020
 MXM  plan-4  SAE  0.020
 MXM  plan-4  NAJ  0.020
 MXM  plan-4  CAO  0.020

