# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:43:35 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  32  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 OK
;

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  -0.299  -5.4861  -1.3640   0.4457
 A1J  C2   C  CR16   0  -0.233  -4.4740  -2.3082   0.5495
 A1J  C3   C  CR16   0  -0.290  -3.1469  -1.9070   0.5860
 A1J  C4   C  CR6    0   0.140  -2.8282  -0.5531   0.5261
 A1J  C5   C  CR16   0  -0.327  -3.8505   0.3831   0.4152
 A1J  C6   C  CR6    0  -0.085  -5.1860  -0.0058   0.3799
 A1J  C7   C  C      0   0.400  -6.2939   1.0360   0.2720
 A1J  O8   O  O      0  -0.592  -5.9358   2.2284   0.2275
 A1J  O9   O  OC    -1  -0.593  -7.4620   0.6048   0.2391
 A1J  C13  C  CH2    0  -0.716  -1.3987  -0.1131   0.5480
 A1J  S14  S  S      0   1.364  -0.7395  -0.0607  -1.1301
 A1J  O15  O  OS     0  -0.675  -0.8032  -1.4115  -1.6716
 A1J  O16  O  OS     0  -0.675  -1.4126   1.0215  -1.8360
 A1J  N19  N  NC1    0  -0.736   0.8403   0.3478  -1.0139
 A1J  C21  C  CH2    0  -0.534   1.7959  -0.5795  -0.4150
 A1J  B22  B  B      0   0.519   3.2287   0.1045  -0.2256
 A1J  O23  O  O2     0  -0.630   4.2388  -0.7000   0.2025
 A1J  O24  O  OH1    0  -0.693   3.3797   1.4232  -0.4698
 A1J  P1   P  P      0   1.270   5.8318  -0.1482   0.5459
 A1J  O2   O  OP    -1  -0.862   5.9683  -0.3420   2.0400
 A1J  O3   O  OP    -1  -0.860   6.7077  -1.0114  -0.3338
 A1J  O4   O  O      0  -0.884   5.7714   1.3391   0.1073
 A1J  H1   H  HCR6   0   0.245  -6.5199  -1.6825   0.4209
 A1J  H2   H  HCR6   0   0.251  -4.7179  -3.3617   0.6031
 A1J  H3   H  HCR6   0   0.252  -2.3592  -2.6452   0.6704
 A1J  H4   H  HCR6   0   0.241  -3.6093   1.4377   0.3688
 A1J  H6   H  HCH2   0   0.315  -1.2769   0.8910   0.9555
 A1J  H7   H  HCH2   0   0.312  -0.7687  -0.7973   1.1187
 A1J  H8   H  HNC1   0   0.411   0.9732   1.3234  -0.7737
 A1J  H9   H  HCH2   0   0.235   1.4597  -0.9497   0.5638
 A1J  H10  H  HCH2   0   0.253   1.8908  -1.4576  -1.0564
 A1J  H11  H  HOH1   0   0.473   4.3778   1.6054  -0.2727

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   deloc     1.246  0.020  1.246
 A1J  C1   C2   aromatic  1.388  0.020  1.388
 A1J  C1   C6   aromatic  1.393  0.020  1.393
 A1J  C2   C3   aromatic  1.387  0.020  1.387
 A1J  C7   C6   single    1.525  0.020  1.525
 A1J  C7   O9   deloc     1.246  0.020  1.246
 A1J  C6   C5   aromatic  1.391  0.020  1.391
 A1J  C3   C4   aromatic  1.392  0.020  1.392
 A1J  C5   C4   aromatic  1.391  0.020  1.391
 A1J  C4   C13  single    1.496  0.020  1.496
 A1J  C13  S14  single    1.804  0.020  1.804
 A1J  O16  S14  double    1.457  0.020  1.457
 A1J  S14  O15  double    1.457  0.020  1.457
 A1J  S14  N19  single    1.636  0.020  1.636
 A1J  C21  N19  single    1.460  0.020  1.460
 A1J  C21  B22  single    1.599  0.020  1.599
 A1J  O24  B22  single    1.350  0.020  1.350
 A1J  B22  O23  single    1.360  0.020  1.360
 A1J  O23  P1   single    1.720  0.020  1.720
 A1J  O4   P1   deloc     1.552  0.020  1.552
 A1J  P1   O2   deloc     1.513  0.020  1.513
 A1J  P1   O3   deloc     1.512  0.020  1.512
 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  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

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   119.47  3.000
 A1J  H1   C1   C2   119.88  3.000
 A1J  C6   C1   C2   120.65  3.000
 A1J  H2   C2   C3   119.72  3.000
 A1J  H2   C2   C1   120.09  3.000
 A1J  C3   C2   C1   120.19  3.000
 A1J  H3   C3   C4   119.99  3.000
 A1J  H3   C3   C2   120.06  3.000
 A1J  C4   C3   C2   119.95  3.000
 A1J  C13  C4   C5   120.38  3.000
 A1J  C13  C4   C3   120.28  3.000
 A1J  C5   C4   C3   119.33  3.000
 A1J  H4   C5   C6   119.01  3.000
 A1J  H4   C5   C4   119.69  3.000
 A1J  C6   C5   C4   121.29  3.000
 A1J  C7   C6   C5   120.55  3.000
 A1J  C5   C6   C1   118.57  3.000
 A1J  C7   C6   C1   120.88  3.000
 A1J  O9   C7   O8   126.87  3.000
 A1J  O9   C7   C6   116.54  3.000
 A1J  O8   C7   C6   116.59  3.000
 A1J  H7   C13  H6   108.51  3.000
 A1J  H7   C13  S14  107.09  3.000
 A1J  H6   C13  S14  106.27  3.000
 A1J  H7   C13  C4   112.02  3.000
 A1J  H6   C13  C4   112.52  3.000
 A1J  S14  C13  C4   110.13  3.000
 A1J  N19  S14  O16  107.16  3.000
 A1J  N19  S14  O15  107.47  3.000
 A1J  O16  S14  O15  119.25  3.000
 A1J  N19  S14  C13  107.10  3.000
 A1J  O15  S14  C13  107.63  3.000
 A1J  O16  S14  C13  107.67  3.000
 A1J  H8   N19  C21  115.36  3.000
 A1J  H8   N19  S14  112.57  3.000
 A1J  C21  N19  S14  120.17  3.000
 A1J  H10  C21  H9   106.20  3.000
 A1J  H10  C21  B22  109.62  3.000
 A1J  H9   C21  B22  108.22  3.000
 A1J  H10  C21  N19  109.07  3.000
 A1J  H9   C21  N19  112.27  3.000
 A1J  B22  C21  N19  111.31  3.000
 A1J  O24  B22  O23  123.48  3.000
 A1J  O23  B22  C21  116.72  3.000
 A1J  O24  B22  C21  119.79  3.000
 A1J  P1   O23  B22  124.10  3.000
 A1J  H11  O24  B22  104.23  3.000
 A1J  O4   P1   O3   113.91  3.000
 A1J  O3   P1   O2   116.69  3.000
 A1J  O4   P1   O2   113.92  3.000
 A1J  O3   P1   O23  103.72  3.000
 A1J  O2   P1   O23  103.86  3.000
 A1J  O4   P1   O23  102.41  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  Var_01    O8   C7   C6   C1    179.53  30.0  2
 A1J  Var_02    S14  C13  C4   C3     88.47  30.0  2
 A1J  Var_03    O16  S14  C13  C4     68.04  30.0  3
 A1J  Var_04    C21  N19  S14  C13    68.06  30.0  3
 A1J  Var_05    B22  C21  N19  S14  -172.20  30.0  1
 A1J  Var_06    O24  B22  C21  N19     7.23  30.0  3
 A1J  Var_07    O4   P1   O23  B22    -5.41  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

