# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:12:38 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]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=Nc2sc3ccccc3n2)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
 2B1  2B1  '(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate'  ligand  41  26  .  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_2B1
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
 2B1  OAC  O  O     0  -0.707  -3.6988   3.1772  -1.3015
 2B1  PAZ  P  P     0   1.462  -3.6673   2.6125   0.0594
 2B1  OAD  O  OH1   0  -0.738  -2.4474   3.2428   0.8738
 2B1  OAE  O  OH1   0  -0.727  -4.9760   2.7272   0.9572
 2B1  OAQ  O  O2    0  -0.592  -3.5149   1.0226   0.1587
 2B1  CAL  C  CH2   0  -0.204  -2.4989   0.3787  -0.5999
 2B1  CAT  C  CR6   0  -0.053  -2.3199  -1.0298  -0.1114
 2B1  CAJ  C  CR16  0  -0.134  -3.0711  -1.5581   0.9254
 2B1  NAO  N  N     0  -0.403  -2.9250  -2.8038   1.3639
 2B1  CAS  C  CR6   0   0.130  -2.0240  -3.5971   0.8126
 2B1  CAA  C  CH3   0  -0.783  -1.8839  -4.9935   1.3396
 2B1  CAU  C  CR6   0   0.276  -1.2100  -3.1459  -0.2385
 2B1  OAB  O  OH1   0  -0.616  -0.2699  -3.9219  -0.8029
 2B1  CAW  C  CR6   0   0.072  -1.3701  -1.8523  -0.7216
 2B1  CAK  C  CH2   0  -0.418  -0.4890  -1.3520  -1.8379
 2B1  NAM  N  N     0  -0.164   0.5899  -0.5910  -1.2339
 2B1  NAN  N  N     0  -0.192   1.7157  -1.0122  -1.4968
 2B1  CAV  C  CR5   0   0.192   2.7259  -0.2685  -0.8865
 2B1  NAP  N  N     0  -0.387   3.9612  -0.5607  -1.0661
 2B1  CAX  C  CR56  0   0.332   4.7658   0.3008  -0.3657
 2B1  CAH  C  CR16  0  -0.292   6.1612   0.2606  -0.3409
 2B1  CAF  C  CR16  0  -0.258   6.8367   1.1947   0.4175
 2B1  CAG  C  CR16  0  -0.256   6.1418   2.1663   1.1491
 2B1  CAI  C  CR16  0  -0.278   4.7599   2.2229   1.1362
 2B1  CAY  C  CR56  0  -0.224   4.0795   1.2815   0.3724
 2B1  SAR  S  S2    0   0.230   2.3723   1.0919   0.1565
 2B1  H1   H  HOH1  0   0.497  -2.3692   2.9711   1.7982
 2B1  H2   H  HOH1  0   0.506  -5.3500   3.6179   0.9989
 2B1  H3   H  HCH2  0   0.268  -2.7791   0.3757  -1.6575
 2B1  H4   H  HCH2  0   0.254  -1.5502   0.9194  -0.5164
 2B1  H5   H  HCR6  0   0.261  -3.8217  -0.9635   1.4286
 2B1  H6   H  HCH3  0   0.258  -2.0695  -5.7453   0.5680
 2B1  H7   H  HCH3  0   0.260  -0.8862  -5.1783   1.7458
 2B1  H8   H  HCH3  0   0.273  -2.6018  -5.1604   2.1390
 2B1  H9   H  HOH1  0   0.490  -0.2734  -4.8103  -0.4294
 2B1  H10  H  HCH2  0   0.282  -0.1132  -2.1614  -2.4637
 2B1  H11  H  HCH2  0   0.296  -1.0388  -0.6589  -2.4797
 2B1  H12  H  HCR6  0   0.273   6.6905  -0.4938  -0.9079
 2B1  H13  H  HCR6  0   0.267   7.9179   1.1785   0.4490
 2B1  H14  H  HCR6  0   0.270   6.6959   2.8879   1.7343
 2B1  H15  H  HCR6  0   0.279   4.2286   2.9773   1.7006

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
 2B1  OAC  PAZ  double    1.474  0.020  1.474
 2B1  OAQ  PAZ  single    1.600  0.020  1.600
 2B1  OAQ  CAL  single    1.422  0.020  1.422
 2B1  PAZ  OAD  single    1.596  0.020  1.596
 2B1  PAZ  OAE  single    1.591  0.020  1.591
 2B1  NAO  CAJ  aromatic  1.329  0.020  1.329
 2B1  NAO  CAS  aromatic  1.321  0.020  1.321
 2B1  CAJ  CAT  aromatic  1.385  0.020  1.385
 2B1  CAT  CAL  single    1.502  0.020  1.502
 2B1  CAT  CAW  aromatic  1.397  0.020  1.397
 2B1  CAA  CAS  single    1.499  0.020  1.499
 2B1  CAS  CAU  aromatic  1.404  0.020  1.404
 2B1  CAU  CAW  aromatic  1.390  0.020  1.390
 2B1  CAU  OAB  single    1.343  0.020  1.343
 2B1  CAW  CAK  single    1.507  0.020  1.507
 2B1  CAK  NAM  single    1.452  0.020  1.452
 2B1  NAM  NAN  double    1.230  0.020  1.230
 2B1  NAN  CAV  single    1.395  0.020  1.395
 2B1  CAV  NAP  aromatic  1.282  0.020  1.282
 2B1  CAV  SAR  aromatic  1.750  0.020  1.750
 2B1  NAP  CAX  aromatic  1.371  0.020  1.371
 2B1  CAX  CAH  aromatic  1.396  0.020  1.396
 2B1  CAX  CAY  aromatic  1.406  0.020  1.406
 2B1  SAR  CAY  aromatic  1.731  0.020  1.731
 2B1  CAH  CAF  aromatic  1.380  0.020  1.380
 2B1  CAY  CAI  aromatic  1.390  0.020  1.390
 2B1  CAF  CAG  aromatic  1.401  0.020  1.401
 2B1  CAI  CAG  aromatic  1.383  0.020  1.383
 2B1  OAD  H1   single    0.850  0.020  0.980
 2B1  OAE  H2   single    0.850  0.020  0.980
 2B1  CAL  H3   single    0.970  0.020  1.090
 2B1  CAL  H4   single    0.970  0.020  1.090
 2B1  CAJ  H5   single    0.930  0.020  1.080
 2B1  CAA  H6   single    0.970  0.020  1.090
 2B1  CAA  H7   single    0.970  0.020  1.090
 2B1  CAA  H8   single    0.970  0.020  1.090
 2B1  OAB  H9   single    0.850  0.020  0.980
 2B1  CAK  H10  single    0.970  0.020  1.090
 2B1  CAK  H11  single    0.970  0.020  1.090
 2B1  CAH  H12  single    0.930  0.020  1.080
 2B1  CAF  H13  single    0.930  0.020  1.080
 2B1  CAG  H14  single    0.930  0.020  1.080
 2B1  CAI  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
 2B1  OAQ  PAZ  OAE   96.60  3.000
 2B1  OAE  PAZ  OAD  108.19  3.000
 2B1  OAQ  PAZ  OAD  106.73  3.000
 2B1  OAE  PAZ  OAC  118.41  3.000
 2B1  OAD  PAZ  OAC  109.64  3.000
 2B1  OAQ  PAZ  OAC  116.10  3.000
 2B1  H1   OAD  PAZ  116.02  3.000
 2B1  H2   OAE  PAZ  114.13  3.000
 2B1  CAL  OAQ  PAZ  119.00  3.000
 2B1  H4   CAL  H3   107.27  3.000
 2B1  H4   CAL  CAT  109.58  3.000
 2B1  H3   CAL  CAT  110.03  3.000
 2B1  H4   CAL  OAQ  110.77  3.000
 2B1  H3   CAL  OAQ  109.50  3.000
 2B1  CAT  CAL  OAQ  109.66  3.000
 2B1  CAW  CAT  CAJ  118.11  3.000
 2B1  CAW  CAT  CAL  119.43  3.000
 2B1  CAJ  CAT  CAL  122.46  3.000
 2B1  H5   CAJ  NAO  115.99  3.000
 2B1  H5   CAJ  CAT  120.99  3.000
 2B1  NAO  CAJ  CAT  123.03  3.000
 2B1  CAS  NAO  CAJ  120.02  3.000
 2B1  CAU  CAS  CAA  120.55  3.000
 2B1  CAU  CAS  NAO  121.00  3.000
 2B1  CAA  CAS  NAO  118.45  3.000
 2B1  H8   CAA  H7   107.67  3.000
 2B1  H8   CAA  H6   107.54  3.000
 2B1  H7   CAA  H6   107.52  3.000
 2B1  H8   CAA  CAS  109.86  3.000
 2B1  H7   CAA  CAS  111.93  3.000
 2B1  H6   CAA  CAS  112.12  3.000
 2B1  CAW  CAU  OAB  118.17  3.000
 2B1  OAB  CAU  CAS  122.33  3.000
 2B1  CAW  CAU  CAS  119.50  3.000
 2B1  H9   OAB  CAU  111.53  3.000
 2B1  CAK  CAW  CAU  119.92  3.000
 2B1  CAK  CAW  CAT  121.70  3.000
 2B1  CAU  CAW  CAT  118.32  3.000
 2B1  H11  CAK  H10  107.89  3.000
 2B1  H11  CAK  NAM  106.60  3.000
 2B1  H10  CAK  NAM  111.83  3.000
 2B1  H11  CAK  CAW  110.57  3.000
 2B1  H10  CAK  CAW  112.35  3.000
 2B1  NAM  CAK  CAW  107.47  3.000
 2B1  NAN  NAM  CAK  114.31  3.000
 2B1  CAV  NAN  NAM  112.74  3.000
 2B1  SAR  CAV  NAP  117.09  3.000
 2B1  SAR  CAV  NAN  121.92  3.000
 2B1  NAP  CAV  NAN  120.99  3.000
 2B1  CAX  NAP  CAV  110.52  3.000
 2B1  CAY  CAX  CAH  119.90  3.000
 2B1  CAY  CAX  NAP  114.83  3.000
 2B1  CAH  CAX  NAP  125.27  3.000
 2B1  H12  CAH  CAF  121.36  3.000
 2B1  H12  CAH  CAX  119.98  3.000
 2B1  CAF  CAH  CAX  118.65  3.000
 2B1  H13  CAF  CAG  119.40  3.000
 2B1  H13  CAF  CAH  119.68  3.000
 2B1  CAG  CAF  CAH  120.91  3.000
 2B1  H14  CAG  CAI  119.31  3.000
 2B1  H14  CAG  CAF  119.41  3.000
 2B1  CAI  CAG  CAF  121.28  3.000
 2B1  H15  CAI  CAY  121.24  3.000
 2B1  H15  CAI  CAG  120.96  3.000
 2B1  CAY  CAI  CAG  117.80  3.000
 2B1  SAR  CAY  CAI  128.70  3.000
 2B1  CAI  CAY  CAX  121.45  3.000
 2B1  SAR  CAY  CAX  109.84  3.000
 2B1  CAY  SAR  CAV   87.72  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
 2B1  CONST_01  CAS  NAO  CAJ  CAT    0.00   0.0  0
 2B1  CONST_02  CAS  CAU  CAW  CAT    0.00   0.0  0
 2B1  CONST_03  CAU  CAS  NAO  CAJ    0.00   0.0  0
 2B1  CONST_04  CAU  CAW  CAT  CAJ    0.00   0.0  0
 2B1  CONST_05  CAW  CAT  CAJ  NAO    0.00   0.0  0
 2B1  CONST_06  CAW  CAU  CAS  NAO    0.00   0.0  0
 2B1  CONST_07  CAH  CAX  NAP  CAV  180.00   0.0  0
 2B1  CONST_08  CAY  CAX  NAP  CAV    0.00   0.0  0
 2B1  CONST_09  CAX  CAY  SAR  CAV    0.00   0.0  0
 2B1  CONST_10  CAI  CAY  SAR  CAV  180.00   0.0  0
 2B1  CONST_11  CAY  SAR  CAV  NAP    0.00   0.0  0
 2B1  CONST_12  CAF  CAH  CAX  NAP  180.00   0.0  0
 2B1  CONST_13  SAR  CAY  CAX  NAP    0.00   0.0  0
 2B1  CONST_14  CAI  CAY  CAX  NAP  180.00   0.0  0
 2B1  CONST_15  SAR  CAV  NAP  CAX    0.00   0.0  0
 2B1  CONST_16  CAG  CAF  CAH  CAX    0.00   0.0  0
 2B1  CONST_17  CAG  CAI  CAY  CAX    0.00   0.0  0
 2B1  CONST_18  SAR  CAY  CAX  CAH  180.00   0.0  0
 2B1  CONST_19  CAI  CAY  CAX  CAH    0.00   0.0  0
 2B1  CONST_20  CAI  CAG  CAF  CAH    0.00   0.0  0
 2B1  CONST_21  CAY  CAX  CAH  CAF    0.00   0.0  0
 2B1  CONST_22  CAY  CAI  CAG  CAF    0.00   0.0  0
 2B1  CONST_23  SAR  CAY  CAI  CAG  180.00   0.0  0
 2B1  CONST_24  NAO  CAJ  CAT  CAL  180.00   0.0  0
 2B1  CONST_25  CAU  CAW  CAT  CAL  180.00   0.0  0
 2B1  CONST_26  OAB  CAU  CAW  CAT  180.00   0.0  0
 2B1  CONST_27  CAA  CAS  NAO  CAJ  180.00   0.0  0
 2B1  CONST_28  CAK  CAW  CAT  CAJ  180.00   0.0  0
 2B1  CONST_29  OAB  CAU  CAS  NAO  180.00   0.0  0
 2B1  CONST_30  CAK  CAW  CAU  CAS  180.00   0.0  0
 2B1  CONST_31  CAW  CAU  CAS  CAA  180.00   0.0  0
 2B1  CONST_32  CAX  NAP  CAV  NAN  180.00   0.0  0
 2B1  CONST_33  CAY  SAR  CAV  NAN  180.00   0.0  0
 2B1  CONST_34  H5   CAJ  NAO  CAS  180.00   0.0  0
 2B1  CONST_35  H12  CAH  CAX  NAP    0.00   0.0  0
 2B1  CONST_36  H13  CAF  CAH  CAX  180.00   0.0  0
 2B1  CONST_37  H15  CAI  CAY  CAX  180.00   0.0  0
 2B1  CONST_38  H14  CAG  CAF  CAH  180.00   0.0  0
 2B1  CONST_39  NAP  CAV  NAN  NAM  180.00   0.0  0
 2B1  CONST_40  SAR  CAV  NAN  NAM    0.00   0.0  0
 2B1  Var_01    CAJ  CAT  CAL  OAQ    0.21  30.0  2
 2B1  Var_02    NAM  CAK  CAW  CAT   79.87  30.0  2
 2B1  Var_03    H6   CAA  CAS  NAO  120.42  30.0  2
 2B1  Var_04    CAT  CAL  OAQ  PAZ  166.36  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
 2B1  plan-1  CAL  0.020
 2B1  plan-1  CAT  0.020
 2B1  plan-1  CAJ  0.020
 2B1  plan-1  NAO  0.020
 2B1  plan-1  CAS  0.020
 2B1  plan-1  CAA  0.020
 2B1  plan-1  CAU  0.020
 2B1  plan-1  OAB  0.020
 2B1  plan-1  CAW  0.020
 2B1  plan-1  CAK  0.020
 2B1  plan-1  H5   0.020
 2B1  plan-2  CAK  0.020
 2B1  plan-2  NAM  0.020
 2B1  plan-2  NAN  0.020
 2B1  plan-2  CAV  0.020
 2B1  plan-2  NAP  0.020
 2B1  plan-2  CAX  0.020
 2B1  plan-2  CAH  0.020
 2B1  plan-2  CAF  0.020
 2B1  plan-2  CAG  0.020
 2B1  plan-2  CAI  0.020
 2B1  plan-2  CAY  0.020
 2B1  plan-2  SAR  0.020
 2B1  plan-2  H12  0.020
 2B1  plan-2  H13  0.020
 2B1  plan-2  H14  0.020
 2B1  plan-2  H15  0.020

