# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:16:52 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
#
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
 8LF  8LF  ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide  ligand  44  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8LF
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
 8LF  CAQ  C  CR16  0  -0.212   4.4528  -0.0226   0.5164
 8LF  CAR  C  CR16  0  -0.286   4.6759   0.3615   1.8262
 8LF  CAS  C  CR6   0   0.113   3.8641   1.3097   2.4493
 8LF  CAT  C  CH3   0  -0.721   4.1298   1.7333   3.8618
 8LF  CAU  C  CR16  0  -0.284   2.8196   1.8744   1.7203
 8LF  CAV  C  CR16  0  -0.211   2.5852   1.5102   0.4046
 8LF  CAP  C  CR6   0  -0.215   3.4065   0.5597  -0.1873
 8LF  SAM  S  S     0   1.356   3.0456   0.0019  -1.8202
 8LF  OAN  O  OS    0  -0.638   2.3113   1.0479  -2.5066
 8LF  OAO  O  OS    0  -0.646   4.2369  -0.5749  -2.4146
 8LF  NAL  N  NC1   0  -0.786   1.9873  -1.2833  -1.6316
 8LF  CAK  C  CR6   0   0.190   0.7700  -1.0306  -0.9633
 8LF  CAW  C  CR16  0  -0.325  -0.2848  -0.4328  -1.6488
 8LF  CAX  C  CR66  0  -0.058  -1.4783  -0.1764  -1.0073
 8LF  CAY  C  CR6   0   0.319  -2.5838   0.4423  -1.7639
 8LF  OAZ  O  O     0  -0.378  -2.4591   0.7491  -2.9328
 8LF  CBA  C  CR66  0  -0.024  -3.8631   0.6737  -1.0479
 8LF  CBB  C  CR16  0  -0.271  -4.9324   1.2367  -1.7357
 8LF  CBC  C  CR16  0  -0.228  -6.1366   1.4620  -1.0884
 8LF  CAA  C  CR16  0  -0.232  -6.2815   1.1276   0.2525
 8LF  CAB  C  CR16  0  -0.269  -5.2224   0.5663   0.9463
 8LF  CAC  C  CR66  0  -0.006  -4.0105   0.3357   0.3018
 8LF  CAD  C  CR6   0   0.398  -2.8953  -0.2706   1.0534
 8LF  OAE  O  O     0  -0.440  -3.0237  -0.5605   2.2397
 8LF  CAF  C  CR66  0  -0.182  -1.6384  -0.5233   0.3486
 8LF  CAG  C  CR6   0   0.294  -0.5867  -1.1292   1.0356
 8LF  OAH  O  OH1   0  -0.625  -0.6371  -1.4912   2.3134
 8LF  CAI  C  CR6   0   0.322   0.6314  -1.3820   0.3737
 8LF  OAJ  O  OH1   0  -0.598   1.6545  -1.9615   0.9983
 8LF  H1   H  HCR6  0   0.282   5.0902  -0.7654   0.0557
 8LF  H2   H  HCR6  0   0.264   5.4936  -0.0866   2.3769
 8LF  H3   H  HCH3  0   0.259   4.8456   2.5576   3.8849
 8LF  H4   H  HCH3  0   0.251   3.2215   2.0776   4.3541
 8LF  H5   H  HCH3  0   0.251   4.5524   0.9201   4.4505
 8LF  H6   H  HCR6  0   0.264   2.1768   2.6116   2.1854
 8LF  H7   H  HCR6  0   0.283   1.7747   1.9687  -0.1450
 8LF  H8   H  HNC1  0   0.422   2.4782  -2.1161  -1.3186
 8LF  H9   H  HCR6  0   0.279  -0.1626  -0.1900  -2.6945
 8LF  H10  H  HCR6  0   0.275  -4.8225   1.4981  -2.7791
 8LF  H11  H  HCR6  0   0.279  -6.9650   1.8986  -1.6296
 8LF  H12  H  HCR6  0   0.279  -7.2221   1.3042   0.7565
 8LF  H13  H  HCR6  0   0.276  -5.3393   0.3046   1.9889
 8LF  H14  H  HOH1  0   0.493  -1.5264  -1.2492   2.6608
 8LF  H15  H  HOH1  0   0.490   1.4301  -2.1863   1.9111

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
 8LF  OAO  SAM  double    1.451  0.020  1.451
 8LF  OAN  SAM  double    1.451  0.020  1.451
 8LF  SAM  NAL  single    1.676  0.020  1.676
 8LF  SAM  CAP  single    1.763  0.020  1.763
 8LF  NAL  CAK  single    1.411  0.020  1.411
 8LF  CAP  CAQ  aromatic  1.389  0.020  1.389
 8LF  CAP  CAV  aromatic  1.389  0.020  1.389
 8LF  CAQ  CAR  aromatic  1.383  0.020  1.383
 8LF  CAK  CAW  aromatic  1.393  0.020  1.393
 8LF  CAK  CAI  aromatic  1.389  0.020  1.389
 8LF  OAJ  CAI  single    1.331  0.020  1.331
 8LF  CAV  CAU  aromatic  1.385  0.020  1.385
 8LF  CAR  CAS  aromatic  1.395  0.020  1.395
 8LF  CAW  CAX  aromatic  1.379  0.020  1.379
 8LF  CAI  CAG  aromatic  1.409  0.020  1.409
 8LF  CAU  CAS  aromatic  1.393  0.020  1.393
 8LF  CAS  CAT  single    1.498  0.020  1.498
 8LF  OAZ  CAY  double    1.215  0.020  1.215
 8LF  CAX  CAY  single    1.475  0.020  1.475
 8LF  CAX  CAF  aromatic  1.409  0.020  1.409
 8LF  CAG  CAF  aromatic  1.395  0.020  1.395
 8LF  CAG  OAH  single    1.329  0.020  1.329
 8LF  CAY  CBA  single    1.484  0.020  1.484
 8LF  CAF  CAD  single    1.463  0.020  1.463
 8LF  CBA  CBB  aromatic  1.391  0.020  1.391
 8LF  CBA  CAC  aromatic  1.399  0.020  1.399
 8LF  CAD  CAC  single    1.475  0.020  1.475
 8LF  CAD  OAE  double    1.228  0.020  1.228
 8LF  CBB  CBC  aromatic  1.386  0.020  1.386
 8LF  CAC  CAB  aromatic  1.392  0.020  1.392
 8LF  CBC  CAA  aromatic  1.389  0.020  1.389
 8LF  CAB  CAA  aromatic  1.385  0.020  1.385
 8LF  CAQ  H1   single    0.930  0.020  1.080
 8LF  CAR  H2   single    0.930  0.020  1.080
 8LF  CAT  H3   single    0.970  0.020  1.090
 8LF  CAT  H4   single    0.970  0.020  1.090
 8LF  CAT  H5   single    0.970  0.020  1.090
 8LF  CAU  H6   single    0.930  0.020  1.080
 8LF  CAV  H7   single    0.930  0.020  1.080
 8LF  NAL  H8   single    0.890  0.020  1.040
 8LF  CAW  H9   single    0.930  0.020  1.080
 8LF  CBB  H10  single    0.930  0.020  1.080
 8LF  CBC  H11  single    0.930  0.020  1.080
 8LF  CAA  H12  single    0.930  0.020  1.080
 8LF  CAB  H13  single    0.930  0.020  1.080
 8LF  OAH  H14  single    0.850  0.020  0.980
 8LF  OAJ  H15  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
 8LF  H1   CAQ  CAP  121.07  3.000
 8LF  H1   CAQ  CAR  119.93  3.000
 8LF  CAP  CAQ  CAR  119.01  3.000
 8LF  H2   CAR  CAS  119.58  3.000
 8LF  H2   CAR  CAQ  119.24  3.000
 8LF  CAS  CAR  CAQ  121.19  3.000
 8LF  CAU  CAS  CAT  120.77  3.000
 8LF  CAT  CAS  CAR  120.66  3.000
 8LF  CAU  CAS  CAR  118.55  3.000
 8LF  H5   CAT  H4   108.38  3.000
 8LF  H5   CAT  H3   107.32  3.000
 8LF  H4   CAT  H3   107.37  3.000
 8LF  H5   CAT  CAS  111.54  3.000
 8LF  H4   CAT  CAS  111.57  3.000
 8LF  H3   CAT  CAS  110.47  3.000
 8LF  H6   CAU  CAV  119.11  3.000
 8LF  H6   CAU  CAS  119.74  3.000
 8LF  CAV  CAU  CAS  121.15  3.000
 8LF  H7   CAV  CAP  121.13  3.000
 8LF  H7   CAV  CAU  119.88  3.000
 8LF  CAP  CAV  CAU  118.99  3.000
 8LF  SAM  CAP  CAV  119.36  3.000
 8LF  CAV  CAP  CAQ  121.11  3.000
 8LF  SAM  CAP  CAQ  119.40  3.000
 8LF  NAL  SAM  OAO  105.06  3.000
 8LF  NAL  SAM  OAN  106.65  3.000
 8LF  OAO  SAM  OAN  120.56  3.000
 8LF  NAL  SAM  CAP  105.52  3.000
 8LF  OAN  SAM  CAP  108.29  3.000
 8LF  OAO  SAM  CAP  109.70  3.000
 8LF  H8   NAL  CAK  114.68  3.000
 8LF  H8   NAL  SAM  110.99  3.000
 8LF  CAK  NAL  SAM  117.43  3.000
 8LF  CAI  CAK  CAW  120.44  3.000
 8LF  CAI  CAK  NAL  119.76  3.000
 8LF  CAW  CAK  NAL  119.80  3.000
 8LF  H9   CAW  CAX  120.42  3.000
 8LF  H9   CAW  CAK  119.15  3.000
 8LF  CAX  CAW  CAK  120.42  3.000
 8LF  CAF  CAX  CAY  120.78  3.000
 8LF  CAF  CAX  CAW  120.02  3.000
 8LF  CAY  CAX  CAW  119.20  3.000
 8LF  CBA  CAY  OAZ  120.88  3.000
 8LF  CBA  CAY  CAX  117.63  3.000
 8LF  OAZ  CAY  CAX  121.49  3.000
 8LF  CAC  CBA  CBB  119.60  3.000
 8LF  CAC  CBA  CAY  121.23  3.000
 8LF  CBB  CBA  CAY  119.17  3.000
 8LF  H10  CBB  CBC  120.00  3.000
 8LF  H10  CBB  CBA  119.80  3.000
 8LF  CBC  CBB  CBA  120.21  3.000
 8LF  H11  CBC  CAA  120.01  3.000
 8LF  H11  CBC  CBB  119.83  3.000
 8LF  CAA  CBC  CBB  120.16  3.000
 8LF  H12  CAA  CAB  119.85  3.000
 8LF  H12  CAA  CBC  120.07  3.000
 8LF  CAB  CAA  CBC  120.08  3.000
 8LF  H13  CAB  CAC  120.04  3.000
 8LF  H13  CAB  CAA  119.90  3.000
 8LF  CAC  CAB  CAA  120.07  3.000
 8LF  CAD  CAC  CAB  119.37  3.000
 8LF  CAB  CAC  CBA  119.90  3.000
 8LF  CAD  CAC  CBA  120.74  3.000
 8LF  CAF  CAD  OAE  120.96  3.000
 8LF  OAE  CAD  CAC  120.68  3.000
 8LF  CAF  CAD  CAC  118.36  3.000
 8LF  CAG  CAF  CAD  119.05  3.000
 8LF  CAD  CAF  CAX  121.25  3.000
 8LF  CAG  CAF  CAX  119.70  3.000
 8LF  CAI  CAG  OAH  115.82  3.000
 8LF  OAH  CAG  CAF  124.28  3.000
 8LF  CAI  CAG  CAF  119.90  3.000
 8LF  H14  OAH  CAG  107.85  3.000
 8LF  OAJ  CAI  CAG  121.47  3.000
 8LF  CAG  CAI  CAK  119.53  3.000
 8LF  OAJ  CAI  CAK  119.00  3.000
 8LF  H15  OAJ  CAI  111.46  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
 8LF  CONST_01  CAU  CAV  CAP  CAQ    0.00   0.0  0
 8LF  CONST_02  CAU  CAS  CAR  CAQ    0.00   0.0  0
 8LF  CONST_03  CAV  CAP  CAQ  CAR    0.00   0.0  0
 8LF  CONST_04  CAV  CAU  CAS  CAR    0.00   0.0  0
 8LF  CONST_05  CAP  CAQ  CAR  CAS    0.00   0.0  0
 8LF  CONST_06  CAP  CAV  CAU  CAS    0.00   0.0  0
 8LF  CONST_07  CAF  CAX  CAW  CAK    0.00   0.0  0
 8LF  CONST_08  CAF  CAG  CAI  CAK    0.00   0.0  0
 8LF  CONST_09  CAG  CAI  CAK  CAW    0.00   0.0  0
 8LF  CONST_10  CAG  CAF  CAX  CAW    0.00   0.0  0
 8LF  CONST_11  CAI  CAK  CAW  CAX    0.00   0.0  0
 8LF  CONST_12  CAI  CAG  CAF  CAX    0.00   0.0  0
 8LF  CONST_13  CAA  CBC  CBB  CBA    0.00   0.0  0
 8LF  CONST_14  CAA  CAB  CAC  CBA    0.00   0.0  0
 8LF  CONST_15  CAB  CAC  CBA  CBB    0.00   0.0  0
 8LF  CONST_16  CAB  CAA  CBC  CBB    0.00   0.0  0
 8LF  CONST_17  CAC  CBA  CBB  CBC    0.00   0.0  0
 8LF  CONST_18  CAC  CAB  CAA  CBC    0.00   0.0  0
 8LF  CONST_19  CAT  CAS  CAR  CAQ  180.00   0.0  0
 8LF  CONST_20  SAM  CAP  CAQ  CAR  180.00   0.0  0
 8LF  CONST_21  CAV  CAU  CAS  CAT  180.00   0.0  0
 8LF  CONST_22  SAM  CAP  CAV  CAU  180.00   0.0  0
 8LF  CONST_23  CAX  CAW  CAK  NAL  180.00   0.0  0
 8LF  CONST_24  CAG  CAI  CAK  NAL  180.00   0.0  0
 8LF  CONST_25  OAH  CAG  CAI  CAK  180.00   0.0  0
 8LF  CONST_26  OAJ  CAI  CAK  CAW  180.00   0.0  0
 8LF  CONST_27  OAH  CAG  CAF  CAX  180.00   0.0  0
 8LF  CONST_28  OAH  CAG  CAF  CAD    0.00   0.0  0
 8LF  CONST_29  OAJ  CAI  CAG  CAF  180.00   0.0  0
 8LF  CONST_30  H7   CAV  CAP  CAQ  180.00   0.0  0
 8LF  CONST_31  H6   CAU  CAS  CAR  180.00   0.0  0
 8LF  CONST_32  H1   CAQ  CAR  CAS  180.00   0.0  0
 8LF  CONST_33  H2   CAR  CAS  CAU  180.00   0.0  0
 8LF  CONST_34  H9   CAW  CAX  CAY    0.00   0.0  0
 8LF  CONST_35  H10  CBB  CBA  CAY    0.00   0.0  0
 8LF  CONST_36  H11  CBC  CBB  CBA  180.00   0.0  0
 8LF  CONST_37  H13  CAB  CAC  CBA  180.00   0.0  0
 8LF  CONST_38  H12  CAA  CBC  CBB  180.00   0.0  0
 8LF  Var_01    OAO  SAM  CAP  CAQ  -25.04  30.0  3
 8LF  Var_02    CAK  NAL  SAM  CAP   58.88  30.0  3
 8LF  Var_03    H3   CAT  CAS  CAR   87.35  30.0  2

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
 8LF  plan-1  CAQ  0.020
 8LF  plan-1  CAR  0.020
 8LF  plan-1  CAS  0.020
 8LF  plan-1  CAT  0.020
 8LF  plan-1  CAU  0.020
 8LF  plan-1  CAV  0.020
 8LF  plan-1  CAP  0.020
 8LF  plan-1  SAM  0.020
 8LF  plan-1  H1   0.020
 8LF  plan-1  H2   0.020
 8LF  plan-1  H6   0.020
 8LF  plan-1  H7   0.020
 8LF  plan-2  NAL  0.020
 8LF  plan-2  CAK  0.020
 8LF  plan-2  CAW  0.020
 8LF  plan-2  CAX  0.020
 8LF  plan-2  CAY  0.020
 8LF  plan-2  OAZ  0.020
 8LF  plan-2  CBA  0.020
 8LF  plan-2  CBB  0.020
 8LF  plan-2  CBC  0.020
 8LF  plan-2  CAA  0.020
 8LF  plan-2  CAB  0.020
 8LF  plan-2  CAC  0.020
 8LF  plan-2  CAD  0.020
 8LF  plan-2  OAE  0.020
 8LF  plan-2  CAF  0.020
 8LF  plan-2  CAG  0.020
 8LF  plan-2  OAH  0.020
 8LF  plan-2  CAI  0.020
 8LF  plan-2  OAJ  0.020
 8LF  plan-2  H9   0.020
 8LF  plan-2  H10  0.020
 8LF  plan-2  H11  0.020
 8LF  plan-2  H12  0.020
 8LF  plan-2  H13  0.020
 8LF  plan-3  SAM  0.020
 8LF  plan-3  NAL  0.020
 8LF  plan-3  CAK  0.020
 8LF  plan-3  H8   0.020

