# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:07:58 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
#
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
 7JB  7JB  ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide  ligand  41  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7JB
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
 7JB  C1   C  CH3   0  -0.670  -2.5852  -1.4044   1.7036
 7JB  C2   C  CT    0   0.073  -3.9429  -0.8301   1.3134
 7JB  C3   C  CH3   0  -0.630  -4.8957  -1.9393   0.8679
 7JB  C9   C  CR6   0  -0.178  -1.2711   0.4301  -0.6148
 7JB  C10  C  CR16  0  -0.200  -1.0259   1.6480   0.0089
 7JB  C11  C  CR16  0  -0.264   0.2676   1.9718   0.3684
 7JB  C12  C  CR66  0  -0.018   1.3117   1.0896   0.1013
 7JB  C13  C  CR66  0  -0.008   1.0524  -0.1245  -0.5337
 7JB  C14  C  CR16  0  -0.262  -0.2502  -0.4544  -0.8958
 7JB  C15  C  CR6   0   0.331   2.1434  -1.0848  -0.8355
 7JB  C19  C  CR16  0  -0.230   5.8576  -1.2682  -0.3313
 7JB  C20  C  CR16  0  -0.230   6.1191  -0.0593   0.3028
 7JB  C21  C  CR16  0  -0.267   5.0859   0.8229   0.5718
 7JB  C22  C  CR66  0  -0.025   3.7814   0.5031   0.2077
 7JB  C4   C  CH3   0  -0.643  -4.5353  -0.0933   2.5131
 7JB  N5   N  NC1   0  -0.751  -3.7923   0.2053   0.2657
 7JB  S6   S  S     0   1.397  -2.9357   0.0432  -1.1154
 7JB  O7   O  OS    0  -0.659  -3.3874   1.1154  -1.9900
 7JB  O8   O  OS    0  -0.640  -2.9159  -1.3191  -1.6289
 7JB  O16  O  O     0  -0.365   1.9094  -2.1342  -1.3957
 7JB  C17  C  CR66  0  -0.025   3.5184  -0.7138  -0.4313
 7JB  C18  C  CR16  0  -0.266   4.5624  -1.5942  -0.6975
 7JB  C23  C  CR6   0   0.332   2.6935   1.4610   0.5066
 7JB  O24  O  O     0  -0.362   2.9111   2.5145   1.0649
 7JB  H1   H  HCH3  0   0.240  -2.1180  -1.9698   0.8975
 7JB  H2   H  HCH3  0   0.242  -1.8997  -0.6198   2.0259
 7JB  H3   H  HCH3  0   0.252  -2.7215  -2.0934   2.5367
 7JB  H4   H  HCH3  0   0.228  -5.0426  -2.6565   1.6770
 7JB  H5   H  HCH3  0   0.231  -5.8725  -1.5298   0.6042
 7JB  H6   H  HCH3  0   0.241  -4.5091  -2.4826   0.0074
 7JB  H7   H  HCR6  0   0.298  -1.8341   2.3325   0.2299
 7JB  H8   H  HCR6  0   0.286   0.4674   2.9130   0.8611
 7JB  H9   H  HCR6  0   0.293  -0.4526  -1.3990  -1.3814
 7JB  H10  H  HCR6  0   0.279   6.6656  -1.9558  -0.5414
 7JB  H11  H  HCR6  0   0.280   7.1310   0.1959   0.5866
 7JB  H12  H  HCR6  0   0.276   5.2943   1.7622   1.0654
 7JB  H13  H  HCH3  0   0.242  -3.8777   0.7105   2.8458
 7JB  H14  H  HCH3  0   0.237  -5.5093   0.3383   2.2735
 7JB  H15  H  HCH3  0   0.239  -4.6739  -0.7862   3.3432
 7JB  H16  H  HNC1  0   0.418  -4.6208   0.7700   0.1098
 7JB  H17  H  HCR6  0   0.276   4.3601  -2.5341  -1.1925

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
 7JB  O24  C23  double    1.212  0.020  1.212
 7JB  C21  C20  aromatic  1.385  0.020  1.385
 7JB  C21  C22  aromatic  1.392  0.020  1.392
 7JB  C23  C22  single    1.480  0.020  1.480
 7JB  C23  C12  single    1.487  0.020  1.487
 7JB  C11  C12  aromatic  1.393  0.020  1.393
 7JB  C11  C10  aromatic  1.381  0.020  1.381
 7JB  C20  C19  aromatic  1.390  0.020  1.390
 7JB  C22  C17  aromatic  1.399  0.020  1.399
 7JB  C12  C13  aromatic  1.395  0.020  1.395
 7JB  C10  C9   aromatic  1.390  0.020  1.390
 7JB  C19  C18  aromatic  1.385  0.020  1.385
 7JB  C17  C18  aromatic  1.391  0.020  1.391
 7JB  C17  C15  single    1.480  0.020  1.480
 7JB  C13  C14  aromatic  1.392  0.020  1.392
 7JB  C13  C15  single    1.484  0.020  1.484
 7JB  C9   C14  aromatic  1.380  0.020  1.380
 7JB  C9   S6   single    1.781  0.020  1.781
 7JB  O8   S6   double    1.456  0.020  1.456
 7JB  N5   S6   single    1.633  0.020  1.633
 7JB  N5   C2   single    1.481  0.020  1.481
 7JB  C15  O16  double    1.212  0.020  1.212
 7JB  C4   C2   single    1.527  0.020  1.527
 7JB  S6   O7   double    1.456  0.020  1.456
 7JB  C1   C2   single    1.525  0.020  1.525
 7JB  C2   C3   single    1.529  0.020  1.529
 7JB  C1   H1   single    0.970  0.020  1.090
 7JB  C1   H2   single    0.970  0.020  1.090
 7JB  C1   H3   single    0.970  0.020  1.090
 7JB  C3   H4   single    0.970  0.020  1.090
 7JB  C3   H5   single    0.970  0.020  1.090
 7JB  C3   H6   single    0.970  0.020  1.090
 7JB  C10  H7   single    0.930  0.020  1.080
 7JB  C11  H8   single    0.930  0.020  1.080
 7JB  C14  H9   single    0.930  0.020  1.080
 7JB  C19  H10  single    0.930  0.020  1.080
 7JB  C20  H11  single    0.930  0.020  1.080
 7JB  C21  H12  single    0.930  0.020  1.080
 7JB  C4   H13  single    0.970  0.020  1.090
 7JB  C4   H14  single    0.970  0.020  1.090
 7JB  C4   H15  single    0.970  0.020  1.090
 7JB  N5   H16  single    0.890  0.020  1.040
 7JB  C18  H17  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
 7JB  H3   C1   H2   107.91  3.000
 7JB  H3   C1   H1   106.92  3.000
 7JB  H2   C1   H1   108.81  3.000
 7JB  H3   C1   C2   108.81  3.000
 7JB  H2   C1   C2   111.36  3.000
 7JB  H1   C1   C2   112.82  3.000
 7JB  N5   C2   C4   104.94  3.000
 7JB  C4   C2   C3   109.70  3.000
 7JB  N5   C2   C3   111.38  3.000
 7JB  C3   C2   C1   110.87  3.000
 7JB  C4   C2   C1   109.02  3.000
 7JB  N5   C2   C1   110.72  3.000
 7JB  H6   C3   H5   108.31  3.000
 7JB  H6   C3   H4   107.82  3.000
 7JB  H5   C3   H4   107.77  3.000
 7JB  H6   C3   C2   111.79  3.000
 7JB  H5   C3   C2   110.85  3.000
 7JB  H4   C3   C2   110.17  3.000
 7JB  S6   C9   C14  119.68  3.000
 7JB  S6   C9   C10  118.77  3.000
 7JB  C14  C9   C10  121.50  3.000
 7JB  H7   C10  C11  119.88  3.000
 7JB  H7   C10  C9   120.94  3.000
 7JB  C11  C10  C9   119.17  3.000
 7JB  H8   C11  C12  120.02  3.000
 7JB  H8   C11  C10  119.73  3.000
 7JB  C12  C11  C10  120.25  3.000
 7JB  C23  C12  C13  120.95  3.000
 7JB  C13  C12  C11  119.96  3.000
 7JB  C23  C12  C11  119.09  3.000
 7JB  C15  C13  C14  118.80  3.000
 7JB  C15  C13  C12  121.27  3.000
 7JB  C14  C13  C12  119.93  3.000
 7JB  H9   C14  C13  119.95  3.000
 7JB  H9   C14  C9   120.86  3.000
 7JB  C13  C14  C9   119.19  3.000
 7JB  C17  C15  O16  121.49  3.000
 7JB  O16  C15  C13  120.79  3.000
 7JB  C17  C15  C13  117.71  3.000
 7JB  H10  C19  C18  119.84  3.000
 7JB  H10  C19  C20  120.06  3.000
 7JB  C18  C19  C20  120.09  3.000
 7JB  H11  C20  C21  119.78  3.000
 7JB  H11  C20  C19  120.07  3.000
 7JB  C21  C20  C19  120.15  3.000
 7JB  H12  C21  C22  119.98  3.000
 7JB  H12  C21  C20  119.88  3.000
 7JB  C22  C21  C20  120.14  3.000
 7JB  C23  C22  C17  121.12  3.000
 7JB  C17  C22  C21  119.70  3.000
 7JB  C23  C22  C21  119.18  3.000
 7JB  H15  C4   H14  107.76  3.000
 7JB  H15  C4   H13  108.24  3.000
 7JB  H14  C4   H13  108.27  3.000
 7JB  H15  C4   C2   109.92  3.000
 7JB  H14  C4   C2   111.36  3.000
 7JB  H13  C4   C2   111.18  3.000
 7JB  H16  N5   S6   110.70  3.000
 7JB  H16  N5   C2   114.51  3.000
 7JB  S6   N5   C2   125.61  3.000
 7JB  O8   S6   O7   118.79  3.000
 7JB  O7   S6   N5   105.80  3.000
 7JB  O8   S6   N5   113.46  3.000
 7JB  O7   S6   C9   107.40  3.000
 7JB  N5   S6   C9   103.35  3.000
 7JB  O8   S6   C9   106.84  3.000
 7JB  C18  C17  C22  119.77  3.000
 7JB  C18  C17  C15  119.08  3.000
 7JB  C22  C17  C15  121.14  3.000
 7JB  H17  C18  C17  119.82  3.000
 7JB  H17  C18  C19  120.04  3.000
 7JB  C17  C18  C19  120.14  3.000
 7JB  O24  C23  C22  121.58  3.000
 7JB  C22  C23  C12  117.80  3.000
 7JB  O24  C23  C12  120.62  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
 7JB  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 7JB  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 7JB  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 7JB  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 7JB  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 7JB  CONST_06  C14  C9   C10  C11     0.00   0.0  0
 7JB  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 7JB  CONST_08  C22  C17  C18  C19     0.00   0.0  0
 7JB  CONST_09  C17  C22  C21  C20     0.00   0.0  0
 7JB  CONST_10  C17  C18  C19  C20     0.00   0.0  0
 7JB  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 7JB  CONST_12  C18  C17  C22  C21     0.00   0.0  0
 7JB  CONST_13  S6   C9   C10  C11   180.00   0.0  0
 7JB  CONST_14  S6   C9   C14  C13   180.00   0.0  0
 7JB  CONST_15  H8   C11  C10  C9    180.00   0.0  0
 7JB  CONST_16  H9   C14  C9   C10   180.00   0.0  0
 7JB  CONST_17  H7   C10  C11  C12   180.00   0.0  0
 7JB  CONST_18  H17  C18  C17  C15     0.00   0.0  0
 7JB  CONST_19  H12  C21  C20  C19   180.00   0.0  0
 7JB  CONST_20  H10  C19  C20  C21   180.00   0.0  0
 7JB  CONST_21  H11  C20  C21  C22   180.00   0.0  0
 7JB  Var_01    O8   S6   C9   C10  -175.31  30.0  2
 7JB  Var_02    C9   S6   N5   C2    -83.73  30.0  3
 7JB  Var_03    S6   N5   C2   C1     49.48  30.0  3
 7JB  Var_04    H13  C4   C2   C1     58.92  30.0  3
 7JB  Var_05    H4   C3   C2   C1     59.88  30.0  3
 7JB  Var_06    H1   C1   C2   C3     57.48  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
 7JB  plan-1  C9   0.020
 7JB  plan-1  C10  0.020
 7JB  plan-1  C11  0.020
 7JB  plan-1  C12  0.020
 7JB  plan-1  C13  0.020
 7JB  plan-1  C14  0.020
 7JB  plan-1  C15  0.020
 7JB  plan-1  C19  0.020
 7JB  plan-1  C20  0.020
 7JB  plan-1  C21  0.020
 7JB  plan-1  C22  0.020
 7JB  plan-1  S6   0.020
 7JB  plan-1  O16  0.020
 7JB  plan-1  C17  0.020
 7JB  plan-1  C18  0.020
 7JB  plan-1  C23  0.020
 7JB  plan-1  O24  0.020
 7JB  plan-1  H7   0.020
 7JB  plan-1  H8   0.020
 7JB  plan-1  H9   0.020
 7JB  plan-1  H10  0.020
 7JB  plan-1  H11  0.020
 7JB  plan-1  H12  0.020
 7JB  plan-1  H17  0.020

