# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:45:36 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O
#
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
 2B6  2B6  '(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate'  ligand  43  28  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2B6
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
 2B6  OAE  O  OH1   0  -0.727  -5.7355  -2.3992  -0.5121
 2B6  PBB  P  P     0   1.447  -4.1747  -2.1745  -0.3019
 2B6  OAF  O  O     0  -0.698  -3.3414  -3.3492   0.0097
 2B6  OAC  O  OH1   0  -0.736  -3.5893  -1.4329  -1.5892
 2B6  OAR  O  O2    0  -0.583  -4.3040  -1.0685   0.8510
 2B6  CAM  C  CH2   0  -0.246  -3.1377  -0.3790   1.2893
 2B6  CAW  C  CR6   0  -0.039  -2.9937   0.9622   0.6222
 2B6  CAL  C  CR16  0  -0.147  -4.0377   1.5534  -0.0710
 2B6  NAQ  N  N     0  -0.399  -3.9394   2.7412  -0.6580
 2B6  CAU  C  CR6   0   0.132  -2.8056   3.4160  -0.5985
 2B6  CAA  C  CH3   0  -0.784  -2.7326   4.7501  -1.2775
 2B6  CAV  C  CR6   0   0.282  -1.6938   2.8995   0.0859
 2B6  OAD  O  OH1   0  -0.613  -0.5238   3.5527   0.1538
 2B6  CAY  C  CR6   0   0.073  -1.7940   1.6680   0.7244
 2B6  CAG  C  CH2   0  -0.434  -0.6005   1.1077   1.4562
 2B6  NAN  N  N     0  -0.113   0.0719   0.2162   0.5226
 2B6  NAO  N  N     0  -0.246   1.2015   0.5786   0.2130
 2B6  CAT  C  C     0   0.465   1.8180  -0.2525  -0.7715
 2B6  OAB  O  O     0  -0.334   1.2594  -0.6644  -1.7478
 2B6  CAX  C  CR5   0  -0.067   3.2473  -0.4610  -0.4819
 2B6  NAP  N  N     0  -0.366   3.9859  -1.2660  -1.1649
 2B6  CAZ  C  CR56  0   0.349   5.2543  -1.2994  -0.6618
 2B6  CAJ  C  CR16  0  -0.296   6.3063  -2.0712  -1.1685
 2B6  CAH  C  CR16  0  -0.253   7.5340  -1.9977  -0.5504
 2B6  CAI  C  CR16  0  -0.255   7.7351  -1.1668   0.5638
 2B6  CAK  C  CR16  0  -0.270   6.7128  -0.3973   1.0807
 2B6  CBA  C  CR56  0  -0.238   5.4692  -0.4724   0.4579
 2B6  SAS  S  S2    0   0.303   4.0093   0.3550   0.8495
 2B6  H1   H  HOH1  0   0.507  -5.9534  -3.1913  -1.0219
 2B6  H2   H  HOH1  0   0.495  -4.0984  -0.6827  -1.9247
 2B6  H3   H  HCH2  0   0.293  -3.2427  -0.2513   2.3688
 2B6  H4   H  HCH2  0   0.253  -2.2428  -0.9871   1.1309
 2B6  H5   H  HCR6  0   0.265  -5.0010   1.0649  -0.1558
 2B6  H6   H  HCH3  0   0.260  -2.5210   5.5570  -0.5712
 2B6  H7   H  HCH3  0   0.260  -1.9613   4.7777  -2.0513
 2B6  H8   H  HCH3  0   0.274  -3.6844   4.9722  -1.7540
 2B6  H9   H  HOH1  0   0.490  -0.5618   4.3982  -0.3075
 2B6  H10  H  HCH2  0   0.286   0.0624   1.8892   1.8270
 2B6  H11  H  HCH2  0   0.304  -0.9172   0.4983   2.3047
 2B6  H12  H  HCR6  0   0.276   6.1443  -2.7085  -2.0275
 2B6  H13  H  HCR6  0   0.271   8.3586  -2.5887  -0.9253
 2B6  H14  H  HCR6  0   0.274   8.7119  -1.1290   1.0272
 2B6  H15  H  HCR6  0   0.282   6.8728   0.2394   1.9399

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
 2B6  NAQ  CAL  aromatic  1.329  0.020  1.329
 2B6  NAQ  CAU  aromatic  1.321  0.020  1.321
 2B6  CAL  CAW  aromatic  1.386  0.020  1.386
 2B6  CAA  CAU  single    1.499  0.020  1.499
 2B6  CAU  CAV  aromatic  1.404  0.020  1.404
 2B6  CAW  CAM  single    1.505  0.020  1.505
 2B6  CAW  CAY  aromatic  1.396  0.020  1.396
 2B6  CAM  OAR  single    1.424  0.020  1.424
 2B6  CAV  CAY  aromatic  1.391  0.020  1.391
 2B6  CAV  OAD  single    1.342  0.020  1.342
 2B6  CAY  CAG  single    1.508  0.020  1.508
 2B6  OAF  PBB  double    1.474  0.020  1.474
 2B6  OAR  PBB  single    1.603  0.020  1.603
 2B6  PBB  OAE  single    1.591  0.020  1.591
 2B6  PBB  OAC  single    1.597  0.020  1.597
 2B6  CAG  NAN  single    1.456  0.020  1.456
 2B6  NAN  NAO  double    1.226  0.020  1.226
 2B6  NAO  CAT  single    1.428  0.020  1.428
 2B6  CAT  OAB  double    1.198  0.020  1.198
 2B6  CAT  CAX  single    1.473  0.020  1.473
 2B6  CAX  NAP  aromatic  1.288  0.020  1.288
 2B6  CAX  SAS  aromatic  1.738  0.020  1.738
 2B6  NAP  CAZ  aromatic  1.365  0.020  1.365
 2B6  SAS  CBA  aromatic  1.723  0.020  1.723
 2B6  CAZ  CBA  aromatic  1.408  0.020  1.408
 2B6  CAZ  CAJ  aromatic  1.400  0.020  1.400
 2B6  CBA  CAK  aromatic  1.393  0.020  1.393
 2B6  CAJ  CAH  aromatic  1.377  0.020  1.377
 2B6  CAK  CAI  aromatic  1.380  0.020  1.380
 2B6  CAH  CAI  aromatic  1.404  0.020  1.404
 2B6  OAE  H1   single    0.850  0.020  0.980
 2B6  OAC  H2   single    0.850  0.020  0.980
 2B6  CAM  H3   single    0.970  0.020  1.090
 2B6  CAM  H4   single    0.970  0.020  1.090
 2B6  CAL  H5   single    0.930  0.020  1.080
 2B6  CAA  H6   single    0.970  0.020  1.090
 2B6  CAA  H7   single    0.970  0.020  1.090
 2B6  CAA  H8   single    0.970  0.020  1.090
 2B6  OAD  H9   single    0.850  0.020  0.980
 2B6  CAG  H10  single    0.970  0.020  1.090
 2B6  CAG  H11  single    0.970  0.020  1.090
 2B6  CAJ  H12  single    0.930  0.020  1.080
 2B6  CAH  H13  single    0.930  0.020  1.080
 2B6  CAI  H14  single    0.930  0.020  1.080
 2B6  CAK  H15  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
 2B6  H1   OAE  PBB  113.98  3.000
 2B6  OAR  PBB  OAC  106.79  3.000
 2B6  OAC  PBB  OAF  109.48  3.000
 2B6  OAR  PBB  OAF  116.33  3.000
 2B6  OAC  PBB  OAE  108.58  3.000
 2B6  OAR  PBB  OAE   96.51  3.000
 2B6  OAF  PBB  OAE  118.05  3.000
 2B6  H2   OAC  PBB  116.56  3.000
 2B6  CAM  OAR  PBB  119.31  3.000
 2B6  H4   CAM  H3   106.67  3.000
 2B6  H4   CAM  CAW  110.67  3.000
 2B6  H3   CAM  CAW  110.07  3.000
 2B6  H4   CAM  OAR  110.88  3.000
 2B6  H3   CAM  OAR  106.39  3.000
 2B6  CAW  CAM  OAR  111.93  3.000
 2B6  CAY  CAW  CAL  117.94  3.000
 2B6  CAY  CAW  CAM  120.03  3.000
 2B6  CAL  CAW  CAM  122.00  3.000
 2B6  H5   CAL  NAQ  115.74  3.000
 2B6  H5   CAL  CAW  121.11  3.000
 2B6  NAQ  CAL  CAW  123.15  3.000
 2B6  CAU  NAQ  CAL  120.02  3.000
 2B6  CAV  CAU  CAA  120.65  3.000
 2B6  CAV  CAU  NAQ  120.92  3.000
 2B6  CAA  CAU  NAQ  118.43  3.000
 2B6  H8   CAA  H7   107.60  3.000
 2B6  H8   CAA  H6   107.58  3.000
 2B6  H7   CAA  H6   107.59  3.000
 2B6  H8   CAA  CAU  109.74  3.000
 2B6  H7   CAA  CAU  112.18  3.000
 2B6  H6   CAA  CAU  111.95  3.000
 2B6  CAY  CAV  OAD  118.08  3.000
 2B6  OAD  CAV  CAU  122.42  3.000
 2B6  CAY  CAV  CAU  119.50  3.000
 2B6  H9   OAD  CAV  111.62  3.000
 2B6  CAG  CAY  CAV  119.66  3.000
 2B6  CAG  CAY  CAW  121.87  3.000
 2B6  CAV  CAY  CAW  118.43  3.000
 2B6  H11  CAG  H10  108.20  3.000
 2B6  H11  CAG  NAN  106.90  3.000
 2B6  H10  CAG  NAN  112.12  3.000
 2B6  H11  CAG  CAY  110.79  3.000
 2B6  H10  CAG  CAY  112.33  3.000
 2B6  NAN  CAG  CAY  106.37  3.000
 2B6  NAO  NAN  CAG  113.99  3.000
 2B6  CAT  NAO  NAN  113.56  3.000
 2B6  CAX  CAT  OAB  124.33  3.000
 2B6  CAX  CAT  NAO  111.44  3.000
 2B6  OAB  CAT  NAO  124.10  3.000
 2B6  SAS  CAX  NAP  116.63  3.000
 2B6  SAS  CAX  CAT  120.64  3.000
 2B6  NAP  CAX  CAT  122.71  3.000
 2B6  CAZ  NAP  CAX  110.65  3.000
 2B6  CBA  CAZ  CAJ  119.79  3.000
 2B6  CAJ  CAZ  NAP  125.35  3.000
 2B6  CBA  CAZ  NAP  114.86  3.000
 2B6  H12  CAJ  CAH  121.44  3.000
 2B6  H12  CAJ  CAZ  119.98  3.000
 2B6  CAH  CAJ  CAZ  118.58  3.000
 2B6  H13  CAH  CAI  119.28  3.000
 2B6  H13  CAH  CAJ  119.68  3.000
 2B6  CAI  CAH  CAJ  121.04  3.000
 2B6  H14  CAI  CAK  119.27  3.000
 2B6  H14  CAI  CAH  119.33  3.000
 2B6  CAK  CAI  CAH  121.40  3.000
 2B6  H15  CAK  CBA  121.28  3.000
 2B6  H15  CAK  CAI  121.09  3.000
 2B6  CBA  CAK  CAI  117.63  3.000
 2B6  SAS  CBA  CAK  128.97  3.000
 2B6  CAK  CBA  CAZ  121.56  3.000
 2B6  SAS  CBA  CAZ  109.47  3.000
 2B6  CBA  SAS  CAX   88.39  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
 2B6  CONST_01  CAU  NAQ  CAL  CAW    0.00   0.0  0
 2B6  CONST_02  CAU  CAV  CAY  CAW    0.00   0.0  0
 2B6  CONST_03  CAV  CAU  NAQ  CAL    0.00   0.0  0
 2B6  CONST_04  CAV  CAY  CAW  CAL    0.00   0.0  0
 2B6  CONST_05  CAY  CAW  CAL  NAQ    0.00   0.0  0
 2B6  CONST_06  CAY  CAV  CAU  NAQ    0.00   0.0  0
 2B6  CONST_07  CBA  CAZ  NAP  CAX    0.00   0.0  0
 2B6  CONST_08  CAJ  CAZ  NAP  CAX  180.00   0.0  0
 2B6  CONST_09  CAZ  CBA  SAS  CAX    0.00   0.0  0
 2B6  CONST_10  CAK  CBA  SAS  CAX  180.00   0.0  0
 2B6  CONST_11  CBA  SAS  CAX  NAP    0.00   0.0  0
 2B6  CONST_12  SAS  CBA  CAZ  NAP    0.00   0.0  0
 2B6  CONST_13  CAK  CBA  CAZ  NAP  180.00   0.0  0
 2B6  CONST_14  CAH  CAJ  CAZ  NAP  180.00   0.0  0
 2B6  CONST_15  SAS  CAX  NAP  CAZ    0.00   0.0  0
 2B6  CONST_16  CAI  CAK  CBA  CAZ    0.00   0.0  0
 2B6  CONST_17  CAI  CAH  CAJ  CAZ    0.00   0.0  0
 2B6  CONST_18  SAS  CBA  CAZ  CAJ  180.00   0.0  0
 2B6  CONST_19  CAK  CBA  CAZ  CAJ    0.00   0.0  0
 2B6  CONST_20  CAK  CAI  CAH  CAJ    0.00   0.0  0
 2B6  CONST_21  CBA  CAZ  CAJ  CAH    0.00   0.0  0
 2B6  CONST_22  CBA  CAK  CAI  CAH    0.00   0.0  0
 2B6  CONST_23  SAS  CBA  CAK  CAI  180.00   0.0  0
 2B6  CONST_24  NAQ  CAL  CAW  CAM  180.00   0.0  0
 2B6  CONST_25  CAV  CAY  CAW  CAM  180.00   0.0  0
 2B6  CONST_26  OAD  CAV  CAY  CAW  180.00   0.0  0
 2B6  CONST_27  CAA  CAU  NAQ  CAL  180.00   0.0  0
 2B6  CONST_28  CAG  CAY  CAW  CAL  180.00   0.0  0
 2B6  CONST_29  OAD  CAV  CAU  NAQ  180.00   0.0  0
 2B6  CONST_30  CAG  CAY  CAV  CAU  180.00   0.0  0
 2B6  CONST_31  CAY  CAV  CAU  CAA  180.00   0.0  0
 2B6  CONST_32  CAZ  NAP  CAX  CAT  180.00   0.0  0
 2B6  CONST_33  CBA  SAS  CAX  CAT  180.00   0.0  0
 2B6  CONST_34  H5   CAL  NAQ  CAU  180.00   0.0  0
 2B6  CONST_35  H12  CAJ  CAZ  NAP    0.00   0.0  0
 2B6  CONST_36  H15  CAK  CBA  CAZ  180.00   0.0  0
 2B6  CONST_37  H13  CAH  CAJ  CAZ  180.00   0.0  0
 2B6  CONST_38  H14  CAI  CAH  CAJ  180.00   0.0  0
 2B6  Var_01    CAL  CAW  CAM  OAR   14.27  30.0  2
 2B6  Var_02    NAN  CAG  CAY  CAW   82.35  30.0  2
 2B6  Var_03    NAP  CAX  CAT  NAO  173.96  30.0  2
 2B6  Var_04    H6   CAA  CAU  NAQ  118.93  30.0  2
 2B6  Var_05    CAW  CAM  OAR  PBB   97.50  30.0  1

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
 2B6  plan-1  CAM  0.020
 2B6  plan-1  CAW  0.020
 2B6  plan-1  CAL  0.020
 2B6  plan-1  NAQ  0.020
 2B6  plan-1  CAU  0.020
 2B6  plan-1  CAA  0.020
 2B6  plan-1  CAV  0.020
 2B6  plan-1  OAD  0.020
 2B6  plan-1  CAY  0.020
 2B6  plan-1  CAG  0.020
 2B6  plan-1  H5   0.020
 2B6  plan-2  CAT  0.020
 2B6  plan-2  CAX  0.020
 2B6  plan-2  NAP  0.020
 2B6  plan-2  CAZ  0.020
 2B6  plan-2  CAJ  0.020
 2B6  plan-2  CAH  0.020
 2B6  plan-2  CAI  0.020
 2B6  plan-2  CAK  0.020
 2B6  plan-2  CBA  0.020
 2B6  plan-2  SAS  0.020
 2B6  plan-2  H12  0.020
 2B6  plan-2  H13  0.020
 2B6  plan-2  H14  0.020
 2B6  plan-2  H15  0.020
 2B6  plan-3  CAG  0.020
 2B6  plan-3  NAN  0.020
 2B6  plan-3  NAO  0.020
 2B6  plan-3  CAT  0.020
 2B6  plan-3  OAB  0.020
 2B6  plan-3  CAX  0.020

