# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:31:41 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O
#
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
 A1J  A1J  '3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid'  ligand  35  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1J
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
 A1J  C1   C  CR16  0  -0.267  -5.4756  -1.4014   0.4647
 A1J  C2   C  CR16  0  -0.227  -4.4377  -2.3040   0.6369
 A1J  C3   C  CR16  0  -0.267  -3.1266  -1.8582   0.7010
 A1J  C4   C  CR6   0   0.137  -2.8387  -0.4995   0.5993
 A1J  C5   C  CR16  0  -0.292  -3.8784   0.4014   0.4177
 A1J  C6   C  CR6   0  -0.066  -5.1970  -0.0402   0.3566
 A1J  C7   C  C     0   0.538  -6.2650   0.9751   0.1742
 A1J  O8   O  O     0  -0.437  -6.0529   2.1590   0.0638
 A1J  O9   O  OH1   0  -0.593  -7.4803   0.4490   0.1462
 A1J  C13  C  CH2   0  -0.717  -1.4241  -0.0166   0.6437
 A1J  S14  S  S     0   1.366  -0.7264  -0.0485  -1.0189
 A1J  O15  O  OS    0  -0.666  -0.6731  -1.4384  -1.4479
 A1J  O16  O  OS    0  -0.664  -1.4581   0.9183  -1.8225
 A1J  N19  N  NC1   0  -0.735   0.8177   0.4939  -0.9065
 A1J  C21  C  CH2   0  -0.538   1.8138  -0.3026  -0.2010
 A1J  B22  B  B     0   0.614   3.2511   0.3449  -0.2879
 A1J  O23  O  O2    0  -0.576   4.2495  -0.3421   0.3952
 A1J  O24  O  OH1   0  -0.611   3.4599   1.4756  -0.9783
 A1J  P1   P  P     0   1.483   5.7766   0.0946   0.5879
 A1J  O2   O  OH1   0  -0.723   5.9733   0.3176   2.1472
 A1J  O3   O  OH1   0  -0.722   6.4736  -1.2770   0.1916
 A1J  O4   O  O     0  -0.711   6.1639   1.3100  -0.1625
 A1J  H1   H  HCR6  0   0.272  -6.4923  -1.7660   0.4199
 A1J  H2   H  HCR6  0   0.270  -4.6519  -3.3607   0.7217
 A1J  H3   H  HCR6  0   0.268  -2.3235  -2.5705   0.8412
 A1J  H4   H  HCR6  0   0.266  -3.6648   1.4593   0.3367
 A1J  H5   H  HOH1  0   0.489  -8.1408   1.1473   0.0243
 A1J  H6   H  HCH2  0   0.324  -1.3486   1.0136   0.9934
 A1J  H7   H  HCH2  0   0.322  -0.7963  -0.6465   1.2752
 A1J  H8   H  HNC1  0   0.418   0.8558   1.4921  -0.7335
 A1J  H9   H  HCH2  0   0.262   1.5604  -0.4656   0.8549
 A1J  H10  H  HCH2  0   0.281   1.8668  -1.2942  -0.6568
 A1J  H11  H  HOH1  0   0.490   4.3783   1.7896  -0.9678
 A1J  H12  H  HOH1  0   0.504   5.8008  -0.4455   2.7160
 A1J  H13  H  HOH1  0   0.508   7.4384  -1.2733   0.2637

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
 A1J  O8   C7   double    1.208  0.020  1.208
 A1J  C1   C2   aromatic  1.386  0.020  1.386
 A1J  C1   C6   aromatic  1.394  0.020  1.394
 A1J  C2   C3   aromatic  1.386  0.020  1.386
 A1J  C7   C6   single    1.485  0.020  1.485
 A1J  C7   O9   single    1.325  0.020  1.325
 A1J  C6   C5   aromatic  1.392  0.020  1.392
 A1J  C3   C4   aromatic  1.393  0.020  1.393
 A1J  C5   C4   aromatic  1.388  0.020  1.388
 A1J  C4   C13  single    1.495  0.020  1.495
 A1J  C13  S14  single    1.803  0.020  1.803
 A1J  O16  S14  double    1.455  0.020  1.455
 A1J  S14  O15  double    1.456  0.020  1.456
 A1J  S14  N19  single    1.640  0.020  1.640
 A1J  C21  N19  single    1.457  0.020  1.457
 A1J  C21  B22  single    1.579  0.020  1.579
 A1J  O24  B22  single    1.341  0.020  1.341
 A1J  B22  O23  single    1.391  0.020  1.391
 A1J  O23  P1   single    1.600  0.020  1.600
 A1J  O4   P1   double    1.480  0.020  1.480
 A1J  P1   O2   single    1.587  0.020  1.587
 A1J  P1   O3   single    1.589  0.020  1.589
 A1J  C1   H1   single    0.930  0.020  1.080
 A1J  C2   H2   single    0.930  0.020  1.080
 A1J  C3   H3   single    0.930  0.020  1.080
 A1J  C5   H4   single    0.930  0.020  1.080
 A1J  O9   H5   single    0.850  0.020  0.980
 A1J  C13  H6   single    0.970  0.020  1.090
 A1J  C13  H7   single    0.970  0.020  1.090
 A1J  N19  H8   single    0.890  0.020  1.040
 A1J  C21  H9   single    0.970  0.020  1.090
 A1J  C21  H10  single    0.970  0.020  1.090
 A1J  O24  H11  single    0.850  0.020  0.980
 A1J  O2   H12  single    0.850  0.020  0.980
 A1J  O3   H13  single    0.850  0.020  0.980

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
 A1J  H1   C1   C6   120.94  3.000
 A1J  H1   C1   C2   119.33  3.000
 A1J  C6   C1   C2   119.73  3.000
 A1J  H2   C2   C3   119.86  3.000
 A1J  H2   C2   C1   119.84  3.000
 A1J  C3   C2   C1   120.30  3.000
 A1J  H3   C3   C4   119.87  3.000
 A1J  H3   C3   C2   119.73  3.000
 A1J  C4   C3   C2   120.39  3.000
 A1J  C13  C4   C5   120.20  3.000
 A1J  C13  C4   C3   120.56  3.000
 A1J  C5   C4   C3   119.22  3.000
 A1J  H4   C5   C6   119.59  3.000
 A1J  H4   C5   C4   119.77  3.000
 A1J  C6   C5   C4   120.63  3.000
 A1J  C7   C6   C5   118.02  3.000
 A1J  C5   C6   C1   119.73  3.000
 A1J  C7   C6   C1   122.25  3.000
 A1J  O9   C7   O8   123.26  3.000
 A1J  O9   C7   C6   113.01  3.000
 A1J  O8   C7   C6   123.72  3.000
 A1J  H5   O9   C7   109.99  3.000
 A1J  H7   C13  H6   108.67  3.000
 A1J  H7   C13  S14  107.51  3.000
 A1J  H6   C13  S14  106.59  3.000
 A1J  H7   C13  C4   112.03  3.000
 A1J  H6   C13  C4   112.34  3.000
 A1J  S14  C13  C4   109.44  3.000
 A1J  N19  S14  O16  106.95  3.000
 A1J  N19  S14  O15  107.55  3.000
 A1J  O16  S14  O15  119.36  3.000
 A1J  N19  S14  C13  107.17  3.000
 A1J  O15  S14  C13  107.63  3.000
 A1J  O16  S14  C13  107.63  3.000
 A1J  H8   N19  C21  115.45  3.000
 A1J  H8   N19  S14  111.88  3.000
 A1J  C21  N19  S14  119.72  3.000
 A1J  H10  C21  H9   106.12  3.000
 A1J  H10  C21  B22  107.76  3.000
 A1J  H9   C21  B22  108.90  3.000
 A1J  H10  C21  N19  109.10  3.000
 A1J  H9   C21  N19  112.88  3.000
 A1J  B22  C21  N19  111.80  3.000
 A1J  O24  B22  O23  123.88  3.000
 A1J  O23  B22  C21  115.07  3.000
 A1J  O24  B22  C21  121.05  3.000
 A1J  P1   O23  B22  127.54  3.000
 A1J  H11  O24  B22  114.49  3.000
 A1J  O4   P1   O3   117.89  3.000
 A1J  O3   P1   O2   108.17  3.000
 A1J  O4   P1   O2   110.50  3.000
 A1J  O3   P1   O23   98.80  3.000
 A1J  O2   P1   O23  105.96  3.000
 A1J  O4   P1   O23  114.38  3.000
 A1J  H12  O2   P1   116.41  3.000
 A1J  H13  O3   P1   114.56  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
 A1J  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 A1J  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 A1J  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 A1J  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 A1J  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 A1J  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 A1J  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 A1J  CONST_08  C13  C4   C3   C2    180.00   0.0  0
 A1J  CONST_09  C7   C6   C5   C4    180.00   0.0  0
 A1J  CONST_10  C13  C4   C5   C6    180.00   0.0  0
 A1J  CONST_11  H3   C3   C2   C1    180.00   0.0  0
 A1J  CONST_12  H4   C5   C6   C1    180.00   0.0  0
 A1J  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 A1J  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 A1J  CONST_15  H5   O9   C7   C6    180.00   0.0  0
 A1J  Var_01    O8   C7   C6   C1   -179.21  30.0  2
 A1J  Var_02    S14  C13  C4   C3     87.23  30.0  2
 A1J  Var_03    O16  S14  C13  C4     65.09  30.0  3
 A1J  Var_04    C21  N19  S14  C13    67.43  30.0  3
 A1J  Var_05    B22  C21  N19  S14   176.24  30.0  1
 A1J  Var_06    O24  B22  C21  N19    -1.68  30.0  3
 A1J  Var_07    O4   P1   O23  B22    -5.96  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
 A1J  plan-1  C1   0.020
 A1J  plan-1  C2   0.020
 A1J  plan-1  C3   0.020
 A1J  plan-1  C4   0.020
 A1J  plan-1  C5   0.020
 A1J  plan-1  C6   0.020
 A1J  plan-1  C7   0.020
 A1J  plan-1  C13  0.020
 A1J  plan-1  H1   0.020
 A1J  plan-1  H2   0.020
 A1J  plan-1  H3   0.020
 A1J  plan-1  H4   0.020
 A1J  plan-2  C6   0.020
 A1J  plan-2  C7   0.020
 A1J  plan-2  O8   0.020
 A1J  plan-2  O9   0.020
 A1J  plan-2  H5   0.020

