# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 20:37:19 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: {[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[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
 QZK  QZK  '{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)'  ligand  40  25  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QZK
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
 QZK  OAE  O  OH1   0  -0.754  -4.3903   1.5849  -0.9447
 QZK  PAW  P  P     0   1.393  -4.1652   0.1668  -0.2265
 QZK  OAF  O  OH1   0  -0.753  -4.4852   0.3515   1.3272
 QZK  OAA  O  O     0  -0.677  -4.8747  -0.9959  -0.7928
 QZK  CAV  C  CH1   0  -0.643  -2.3319   0.1139  -0.3139
 QZK  PAX  P  P     0   1.389  -1.5862   1.6734   0.3207
 QZK  OAG  O  O     0  -0.701  -2.2317   2.0147   1.6190
 QZK  OAH  O  OH1   0  -0.712  -0.0118   1.4616   0.3291
 QZK  OAB  O  OH1   0  -0.722  -1.6547   2.7440  -0.8529
 QZK  NAR  N  NC1   0  -0.760  -1.9044  -1.0259   0.4642
 QZK  SAY  S  S     0   1.391  -0.9609  -2.2332  -0.1398
 QZK  OAC  O  OS    0  -0.642  -1.0189  -3.2918   0.8496
 QZK  OAD  O  OS    0  -0.635  -1.3820  -2.4597  -1.5093
 QZK  CAU  C  CR6   0  -0.205   0.6815  -1.5858  -0.1719
 QZK  CAQ  C  CR16  0  -0.238   1.3799  -1.4785   1.0251
 QZK  CAO  C  CR16  0  -0.301   2.6337  -0.8970   1.0241
 QZK  CAP  C  CR16  0  -0.212   1.2329  -1.1392  -1.3623
 QZK  CAN  C  CR16  0  -0.294   2.4928  -0.5635  -1.3482
 QZK  CAT  C  CR6   0   0.104   3.2083  -0.4236  -0.1597
 QZK  CAS  C  CR6   0   0.090   4.5420   0.2068  -0.1475
 QZK  CAL  C  CR16  0  -0.306   5.4361   0.0084  -1.2007
 QZK  CAJ  C  CR16  0  -0.239   6.6896   0.6017  -1.1850
 QZK  CAI  C  CR16  0  -0.261   7.0688   1.4063  -0.1184
 QZK  CAK  C  CR16  0  -0.239   6.1861   1.6125   0.9337
 QZK  CAM  C  CR16  0  -0.306   4.9339   1.0167   0.9199
 QZK  H1   H  HOH1  0   0.509  -5.3059   1.8956  -0.9987
 QZK  H2   H  HOH1  0   0.488  -3.9269   1.0334   1.7515
 QZK  H3   H  HCH1  0   0.361  -2.0547  -0.0297  -1.3617
 QZK  H4   H  HOH1  0   0.508   0.3536   1.1067   1.1507
 QZK  H5   H  HOH1  0   0.505  -2.5506   3.0306  -1.0822
 QZK  H6   H  HNC1  0   0.434  -1.9984  -1.0039   1.4721
 QZK  H7   H  HCR6  0   0.293   0.9627  -1.8426   1.9550
 QZK  H8   H  HCR6  0   0.274   3.1796  -0.8329   1.9561
 QZK  H9   H  HCR6  0   0.288   0.6957  -1.2267  -2.2965
 QZK  H10  H  HCR6  0   0.272   2.9072  -0.1986  -2.2787
 QZK  H11  H  HCR6  0   0.259   5.1624  -0.6315  -2.0305
 QZK  H12  H  HCR6  0   0.262   7.3748   0.4293  -2.0046
 QZK  H13  H  HCR6  0   0.261   8.0462   1.8706  -0.1079
 QZK  H14  H  HCR6  0   0.261   6.4696   2.2434   1.7660
 QZK  H15  H  HCR6  0   0.259   4.2481   1.2024   1.7371

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
 QZK  OAA  PAW  double    1.475  0.020  1.475
 QZK  OAG  PAX  double    1.490  0.020  1.490
 QZK  OAB  PAX  single    1.590  0.020  1.590
 QZK  PAX  OAH  single    1.589  0.020  1.589
 QZK  PAX  CAV  single    1.841  0.020  1.841
 QZK  PAW  OAE  single    1.605  0.020  1.605
 QZK  PAW  OAF  single    1.597  0.020  1.597
 QZK  PAW  CAV  single    1.836  0.020  1.836
 QZK  CAV  NAR  single    1.445  0.020  1.445
 QZK  NAR  SAY  single    1.647  0.020  1.647
 QZK  OAC  SAY  double    1.450  0.020  1.450
 QZK  SAY  CAU  single    1.766  0.020  1.766
 QZK  SAY  OAD  double    1.451  0.020  1.451
 QZK  CAU  CAQ  aromatic  1.390  0.020  1.390
 QZK  CAU  CAP  aromatic  1.386  0.020  1.386
 QZK  CAQ  CAO  aromatic  1.382  0.020  1.382
 QZK  CAP  CAN  aromatic  1.385  0.020  1.385
 QZK  CAO  CAT  aromatic  1.399  0.020  1.399
 QZK  CAN  CAT  aromatic  1.394  0.020  1.394
 QZK  CAT  CAS  single    1.475  0.020  1.475
 QZK  CAM  CAS  aromatic  1.396  0.020  1.396
 QZK  CAM  CAK  aromatic  1.387  0.020  1.387
 QZK  CAS  CAL  aromatic  1.396  0.020  1.396
 QZK  CAK  CAI  aromatic  1.389  0.020  1.389
 QZK  CAL  CAJ  aromatic  1.387  0.020  1.387
 QZK  CAI  CAJ  aromatic  1.389  0.020  1.389
 QZK  OAE  H1   single    0.850  0.020  0.980
 QZK  OAF  H2   single    0.850  0.020  0.980
 QZK  CAV  H3   single    0.970  0.020  1.090
 QZK  OAH  H4   single    0.850  0.020  0.980
 QZK  OAB  H5   single    0.850  0.020  0.980
 QZK  NAR  H6   single    0.860  0.020  1.020
 QZK  CAQ  H7   single    0.930  0.020  1.080
 QZK  CAO  H8   single    0.930  0.020  1.080
 QZK  CAP  H9   single    0.930  0.020  1.080
 QZK  CAN  H10  single    0.930  0.020  1.080
 QZK  CAL  H11  single    0.930  0.020  1.080
 QZK  CAJ  H12  single    0.930  0.020  1.080
 QZK  CAI  H13  single    0.930  0.020  1.080
 QZK  CAK  H14  single    0.930  0.020  1.080
 QZK  CAM  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
 QZK  H1   OAE  PAW  116.16  3.000
 QZK  CAV  PAW  OAA  116.05  3.000
 QZK  CAV  PAW  OAF  104.46  3.000
 QZK  OAA  PAW  OAF  111.61  3.000
 QZK  CAV  PAW  OAE   98.29  3.000
 QZK  OAF  PAW  OAE  107.76  3.000
 QZK  OAA  PAW  OAE  117.20  3.000
 QZK  H2   OAF  PAW  112.85  3.000
 QZK  H3   CAV  NAR  109.73  3.000
 QZK  H3   CAV  PAX  109.81  3.000
 QZK  NAR  CAV  PAX  111.27  3.000
 QZK  H3   CAV  PAW  107.61  3.000
 QZK  NAR  CAV  PAW  107.01  3.000
 QZK  PAX  CAV  PAW  111.32  3.000
 QZK  OAB  PAX  OAH   97.84  3.000
 QZK  OAH  PAX  OAG  117.09  3.000
 QZK  OAB  PAX  OAG  118.06  3.000
 QZK  OAH  PAX  CAV  106.87  3.000
 QZK  OAB  PAX  CAV  107.37  3.000
 QZK  OAG  PAX  CAV  108.60  3.000
 QZK  H4   OAH  PAX  115.34  3.000
 QZK  H5   OAB  PAX  114.46  3.000
 QZK  H6   NAR  SAY  115.73  3.000
 QZK  H6   NAR  CAV  119.44  3.000
 QZK  SAY  NAR  CAV  123.39  3.000
 QZK  CAU  SAY  OAD  108.07  3.000
 QZK  OAD  SAY  OAC  121.23  3.000
 QZK  CAU  SAY  OAC  108.50  3.000
 QZK  OAD  SAY  NAR  107.12  3.000
 QZK  CAU  SAY  NAR  105.71  3.000
 QZK  OAC  SAY  NAR  105.19  3.000
 QZK  CAP  CAU  CAQ  120.99  3.000
 QZK  CAP  CAU  SAY  120.25  3.000
 QZK  CAQ  CAU  SAY  118.69  3.000
 QZK  H7   CAQ  CAO  119.46  3.000
 QZK  H7   CAQ  CAU  121.35  3.000
 QZK  CAO  CAQ  CAU  119.19  3.000
 QZK  H8   CAO  CAT  120.12  3.000
 QZK  H8   CAO  CAQ  118.82  3.000
 QZK  CAT  CAO  CAQ  121.05  3.000
 QZK  H9   CAP  CAN  119.62  3.000
 QZK  H9   CAP  CAU  121.23  3.000
 QZK  CAN  CAP  CAU  119.15  3.000
 QZK  H10  CAN  CAT  120.17  3.000
 QZK  H10  CAN  CAP  118.67  3.000
 QZK  CAT  CAN  CAP  121.14  3.000
 QZK  CAS  CAT  CAN  120.92  3.000
 QZK  CAS  CAT  CAO  120.60  3.000
 QZK  CAN  CAT  CAO  118.47  3.000
 QZK  CAM  CAS  CAL  118.66  3.000
 QZK  CAL  CAS  CAT  120.81  3.000
 QZK  CAM  CAS  CAT  120.53  3.000
 QZK  H11  CAL  CAJ  119.34  3.000
 QZK  H11  CAL  CAS  120.01  3.000
 QZK  CAJ  CAL  CAS  120.64  3.000
 QZK  H12  CAJ  CAI  120.07  3.000
 QZK  H12  CAJ  CAL  119.70  3.000
 QZK  CAI  CAJ  CAL  120.22  3.000
 QZK  H13  CAI  CAK  120.20  3.000
 QZK  H13  CAI  CAJ  120.18  3.000
 QZK  CAK  CAI  CAJ  119.62  3.000
 QZK  H14  CAK  CAM  119.65  3.000
 QZK  H14  CAK  CAI  120.18  3.000
 QZK  CAM  CAK  CAI  120.17  3.000
 QZK  H15  CAM  CAK  119.39  3.000
 QZK  H15  CAM  CAS  119.91  3.000
 QZK  CAK  CAM  CAS  120.69  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
 QZK  CONST_01  CAT  CAO  CAQ  CAU    0.00   0.0  0
 QZK  CONST_02  CAT  CAN  CAP  CAU    0.00   0.0  0
 QZK  CONST_03  CAN  CAP  CAU  CAQ    0.00   0.0  0
 QZK  CONST_04  CAN  CAT  CAO  CAQ    0.00   0.0  0
 QZK  CONST_05  CAS  CAT  CAO  CAQ  180.00   0.0  0
 QZK  CONST_06  CAP  CAU  CAQ  CAO    0.00   0.0  0
 QZK  CONST_07  CAP  CAN  CAT  CAO    0.00   0.0  0
 QZK  CONST_10  CAS  CAT  CAN  CAP  180.00   0.0  0
 QZK  CONST_13  CAK  CAM  CAS  CAT  180.00   0.0  0
 QZK  CONST_14  CAJ  CAL  CAS  CAT  180.00   0.0  0
 QZK  CONST_15  CAI  CAK  CAM  CAS    0.00   0.0  0
 QZK  CONST_16  CAI  CAJ  CAL  CAS    0.00   0.0  0
 QZK  CONST_17  CAK  CAM  CAS  CAL    0.00   0.0  0
 QZK  CONST_18  CAK  CAI  CAJ  CAL    0.00   0.0  0
 QZK  CONST_19  CAM  CAS  CAL  CAJ    0.00   0.0  0
 QZK  CONST_20  CAM  CAK  CAI  CAJ    0.00   0.0  0
 QZK  CONST_21  CAO  CAQ  CAU  SAY  180.00   0.0  0
 QZK  CONST_22  CAN  CAP  CAU  SAY  180.00   0.0  0
 QZK  CONST_23  H8   CAO  CAQ  CAU  180.00   0.0  0
 QZK  CONST_24  H10  CAN  CAP  CAU  180.00   0.0  0
 QZK  CONST_25  H9   CAP  CAU  CAQ  180.00   0.0  0
 QZK  CONST_26  H7   CAQ  CAU  CAP  180.00   0.0  0
 QZK  CONST_27  H15  CAM  CAS  CAT    0.00   0.0  0
 QZK  CONST_28  H11  CAL  CAS  CAT    0.00   0.0  0
 QZK  CONST_29  H14  CAK  CAM  CAS  180.00   0.0  0
 QZK  CONST_30  H12  CAJ  CAL  CAS  180.00   0.0  0
 QZK  CONST_31  H13  CAI  CAJ  CAL  180.00   0.0  0
 QZK  Var_01    CAQ  CAU  SAY  NAR   75.29  30.0  2
 QZK  Var_02    CAU  SAY  NAR  CAV   77.59  30.0  3
 QZK  Var_03    PAX  CAV  PAW  OAE   50.24  30.0  3
 QZK  Var_04    OAG  PAX  CAV  PAW   47.49  30.0  2
 QZK  Var_05    SAY  NAR  CAV  PAW  124.26  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
 QZK  plan-1  SAY  0.020
 QZK  plan-1  CAU  0.020
 QZK  plan-1  CAQ  0.020
 QZK  plan-1  CAO  0.020
 QZK  plan-1  CAP  0.020
 QZK  plan-1  CAN  0.020
 QZK  plan-1  CAT  0.020
 QZK  plan-1  CAS  0.020
 QZK  plan-1  H7   0.020
 QZK  plan-1  H8   0.020
 QZK  plan-1  H9   0.020
 QZK  plan-1  H10  0.020
 QZK  plan-2  CAT  0.020
 QZK  plan-2  CAS  0.020
 QZK  plan-2  CAL  0.020
 QZK  plan-2  CAJ  0.020
 QZK  plan-2  CAI  0.020
 QZK  plan-2  CAK  0.020
 QZK  plan-2  CAM  0.020
 QZK  plan-2  H11  0.020
 QZK  plan-2  H12  0.020
 QZK  plan-2  H13  0.020
 QZK  plan-2  H14  0.020
 QZK  plan-2  H15  0.020

