# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:29:35 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
#
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
 ASW  ASW  N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide  ligand  47  28  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ASW
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
 ASW  C1   C  CH3   0  -0.441   1.8999   2.8739   2.8096
 ASW  O2   O  O2    0  -0.466   0.9131   2.2543   2.0067
 ASW  C3   C  CR6   0   0.351   1.3079   1.4444   1.0104
 ASW  C4   C  CR16  0  -0.430   2.6284   1.1173   0.7396
 ASW  C5   C  CR6   0   0.283   2.9408   0.2724  -0.3246
 ASW  N6   N  NC1   0  -0.820   4.2997  -0.0359  -0.5916
 ASW  S7   S  S     0   1.318   4.8621  -1.5749  -0.2908
 ASW  C8   C  CH3   0  -0.795   4.5780  -1.8783   1.4376
 ASW  O9   O  OS    0  -0.654   4.0412  -2.4993  -1.0535
 ASW  O10  O  OS    0  -0.665   6.2938  -1.5192  -0.5339
 ASW  C11  C  CR16  0  -0.285   1.9335  -0.2389  -1.1261
 ASW  C12  C  CR16  0  -0.276   0.6133   0.0830  -0.8477
 ASW  C13  C  CR6   0   0.210   0.2790   0.9060   0.2171
 ASW  N14  N  NH1   0  -0.765  -1.0433   1.2391   0.5274
 ASW  C15  C  CR6   0   0.377  -2.1455   0.5110   0.1433
 ASW  C16  C  CR66  0   0.024  -3.2295   1.1467  -0.4944
 ASW  C17  C  CR16  0  -0.323  -3.2333   2.5299  -0.8262
 ASW  C18  C  CR16  0  -0.254  -4.3099   3.1013  -1.4346
 ASW  C19  C  CR16  0  -0.259  -5.4472   2.3197  -1.7586
 ASW  C20  C  CR16  0  -0.296  -5.4688   0.9872  -1.4836
 ASW  C21  C  CR66  0   0.161  -4.3616   0.3511  -0.8515
 ASW  N22  N  N     0  -0.493  -4.4298  -0.9619  -0.6459
 ASW  C23  C  CR66  0   0.155  -3.4082  -1.5597  -0.0352
 ASW  C24  C  CR16  0  -0.297  -3.5051  -2.9618   0.2018
 ASW  C25  C  CR16  0  -0.259  -2.5342  -3.6241   0.8870
 ASW  C26  C  CR16  0  -0.254  -1.4100  -2.9238   1.3930
 ASW  C27  C  CR16  0  -0.287  -1.2695  -1.5886   1.1639
 ASW  C28  C  CR66  0   0.051  -2.2429  -0.8690   0.4170
 ASW  H1   H  HCH3  0   0.266   1.3686   3.4996   3.5215
 ASW  H2   H  HCH3  0   0.233   2.4946   2.1412   3.3603
 ASW  H3   H  HCH3  0   0.233   2.5694   3.5017   2.2169
 ASW  H4   H  HCR6  0   0.293   3.4314   1.5003   1.3561
 ASW  H5   H  HNC1  0   0.421   4.9588   0.6624  -0.2614
 ASW  H6   H  HCH3  0   0.290   3.5158  -1.7883   1.6553
 ASW  H7   H  HCH3  0   0.311   4.9132  -2.8908   1.6561
 ASW  H8   H  HCH3  0   0.297   5.1476  -1.1622   2.0252
 ASW  H9   H  HCR6  0   0.267   2.1665  -0.8599  -1.9783
 ASW  H10  H  HCR6  0   0.276  -0.1698  -0.3091  -1.4840
 ASW  H11  H  HNH1  0   0.405  -1.2020   2.2141   0.7321
 ASW  H12  H  HCR6  0   0.253  -2.3704   3.1460  -0.6107
 ASW  H13  H  HCR6  0   0.265  -4.2946   4.1539  -1.6832
 ASW  H14  H  HCR6  0   0.264  -6.2966   2.7883  -2.2379
 ASW  H15  H  HCR6  0   0.260  -6.3243   0.3756  -1.7405
 ASW  H16  H  HCR6  0   0.259  -4.3817  -3.4766  -0.1699
 ASW  H17  H  HCR6  0   0.263  -2.6250  -4.6875   1.0663
 ASW  H18  H  HCR6  0   0.263  -0.6660  -3.4538   1.9723
 ASW  H19  H  HCR6  0   0.268  -0.4154  -1.0710   1.5752

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
 ASW  C1   O2   single    1.415  0.020  1.415
 ASW  O2   C3   single    1.343  0.020  1.343
 ASW  O10  S7   double    1.453  0.020  1.453
 ASW  C4   C3   aromatic  1.387  0.020  1.387
 ASW  C4   C5   aromatic  1.394  0.020  1.394
 ASW  C8   S7   single    1.778  0.020  1.778
 ASW  C3   C13  aromatic  1.406  0.020  1.406
 ASW  S7   N6   single    1.666  0.020  1.666
 ASW  S7   O9   double    1.453  0.020  1.453
 ASW  N6   C5   single    1.419  0.020  1.419
 ASW  C5   C11  aromatic  1.385  0.020  1.385
 ASW  C26  C27  aromatic  1.362  0.020  1.362
 ASW  C26  C25  aromatic  1.418  0.020  1.418
 ASW  C27  C28  aromatic  1.422  0.020  1.422
 ASW  C13  N14  single    1.398  0.020  1.398
 ASW  C13  C12  aromatic  1.387  0.020  1.387
 ASW  N14  C15  single    1.376  0.020  1.376
 ASW  C25  C24  aromatic  1.360  0.020  1.360
 ASW  C11  C12  aromatic  1.387  0.020  1.387
 ASW  C28  C15  aromatic  1.410  0.020  1.410
 ASW  C28  C23  aromatic  1.428  0.020  1.428
 ASW  C15  C16  aromatic  1.409  0.020  1.409
 ASW  C24  C23  aromatic  1.425  0.020  1.425
 ASW  C23  N22  aromatic  1.332  0.020  1.332
 ASW  C16  C17  aromatic  1.422  0.020  1.422
 ASW  C16  C21  aromatic  1.429  0.020  1.429
 ASW  C17  C18  aromatic  1.362  0.020  1.362
 ASW  N22  C21  aromatic  1.331  0.020  1.331
 ASW  C21  C20  aromatic  1.425  0.020  1.425
 ASW  C18  C19  aromatic  1.417  0.020  1.417
 ASW  C20  C19  aromatic  1.361  0.020  1.361
 ASW  C1   H1   single    0.970  0.020  1.090
 ASW  C1   H2   single    0.970  0.020  1.090
 ASW  C1   H3   single    0.970  0.020  1.090
 ASW  C4   H4   single    0.930  0.020  1.080
 ASW  N6   H5   single    0.890  0.020  1.040
 ASW  C8   H6   single    0.970  0.020  1.090
 ASW  C8   H7   single    0.970  0.020  1.090
 ASW  C8   H8   single    0.970  0.020  1.090
 ASW  C11  H9   single    0.930  0.020  1.080
 ASW  C12  H10  single    0.930  0.020  1.080
 ASW  N14  H11  single    0.890  0.020  1.040
 ASW  C17  H12  single    0.930  0.020  1.080
 ASW  C18  H13  single    0.930  0.020  1.080
 ASW  C19  H14  single    0.930  0.020  1.080
 ASW  C20  H15  single    0.930  0.020  1.080
 ASW  C24  H16  single    0.930  0.020  1.080
 ASW  C25  H17  single    0.930  0.020  1.080
 ASW  C26  H18  single    0.930  0.020  1.080
 ASW  C27  H19  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
 ASW  H3   C1   H2   108.98  3.000
 ASW  H3   C1   H1   108.92  3.000
 ASW  H2   C1   H1   108.78  3.000
 ASW  H3   C1   O2   111.79  3.000
 ASW  H2   C1   O2   111.84  3.000
 ASW  H1   C1   O2   106.43  3.000
 ASW  C3   O2   C1   118.67  3.000
 ASW  C13  C3   C4   119.74  3.000
 ASW  C13  C3   O2   115.73  3.000
 ASW  C4   C3   O2   124.53  3.000
 ASW  H4   C4   C5   118.87  3.000
 ASW  H4   C4   C3   120.77  3.000
 ASW  C5   C4   C3   120.35  3.000
 ASW  C11  C5   N6   120.49  3.000
 ASW  C11  C5   C4   120.16  3.000
 ASW  N6   C5   C4   119.33  3.000
 ASW  H5   N6   S7   110.94  3.000
 ASW  H5   N6   C5   114.28  3.000
 ASW  S7   N6   C5   119.35  3.000
 ASW  O10  S7   O9   119.56  3.000
 ASW  O9   S7   C8   108.16  3.000
 ASW  O10  S7   C8   109.06  3.000
 ASW  O9   S7   N6   107.60  3.000
 ASW  C8   S7   N6   106.21  3.000
 ASW  O10  S7   N6   105.48  3.000
 ASW  H8   C8   H7   110.04  3.000
 ASW  H8   C8   H6   110.42  3.000
 ASW  H7   C8   H6   109.72  3.000
 ASW  H8   C8   S7   109.23  3.000
 ASW  H7   C8   S7   107.73  3.000
 ASW  H6   C8   S7   109.66  3.000
 ASW  H9   C11  C12  119.81  3.000
 ASW  H9   C11  C5   120.80  3.000
 ASW  C12  C11  C5   119.36  3.000
 ASW  H10  C12  C13  119.47  3.000
 ASW  H10  C12  C11  119.11  3.000
 ASW  C13  C12  C11  121.42  3.000
 ASW  N14  C13  C12  122.66  3.000
 ASW  C12  C13  C3   118.94  3.000
 ASW  N14  C13  C3   118.39  3.000
 ASW  H11  N14  C15  116.24  3.000
 ASW  H11  N14  C13  115.09  3.000
 ASW  C15  N14  C13  124.72  3.000
 ASW  C28  C15  C16  118.43  3.000
 ASW  C16  C15  N14  120.26  3.000
 ASW  C28  C15  N14  121.27  3.000
 ASW  C21  C16  C17  118.75  3.000
 ASW  C21  C16  C15  118.12  3.000
 ASW  C17  C16  C15  123.11  3.000
 ASW  H12  C17  C18  118.71  3.000
 ASW  H12  C17  C16  120.34  3.000
 ASW  C18  C17  C16  120.94  3.000
 ASW  H13  C18  C19  119.69  3.000
 ASW  H13  C18  C17  119.98  3.000
 ASW  C19  C18  C17  120.32  3.000
 ASW  H14  C19  C20  120.07  3.000
 ASW  H14  C19  C18  119.49  3.000
 ASW  C20  C19  C18  120.43  3.000
 ASW  H15  C20  C21  117.85  3.000
 ASW  H15  C20  C19  121.19  3.000
 ASW  C21  C20  C19  120.96  3.000
 ASW  N22  C21  C20  117.98  3.000
 ASW  C20  C21  C16  118.55  3.000
 ASW  N22  C21  C16  123.46  3.000
 ASW  C23  N22  C21  118.32  3.000
 ASW  C28  C23  C24  118.59  3.000
 ASW  C24  C23  N22  117.75  3.000
 ASW  C28  C23  N22  123.64  3.000
 ASW  H16  C24  C25  121.29  3.000
 ASW  H16  C24  C23  117.76  3.000
 ASW  C25  C24  C23  120.94  3.000
 ASW  H17  C25  C26  119.52  3.000
 ASW  H17  C25  C24  120.13  3.000
 ASW  C26  C25  C24  120.34  3.000
 ASW  H18  C26  C27  119.96  3.000
 ASW  H18  C26  C25  119.64  3.000
 ASW  C27  C26  C25  120.40  3.000
 ASW  H19  C27  C28  119.91  3.000
 ASW  H19  C27  C26  119.16  3.000
 ASW  C28  C27  C26  120.91  3.000
 ASW  C27  C28  C23  118.68  3.000
 ASW  C23  C28  C15  117.92  3.000
 ASW  C27  C28  C15  123.35  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
 ASW  CONST_01  C11  C5   C4   C3      0.00   0.0  0
 ASW  CONST_02  C11  C12  C13  C3      0.00   0.0  0
 ASW  CONST_03  C12  C13  C3   C4      0.00   0.0  0
 ASW  CONST_04  C12  C11  C5   C4      0.00   0.0  0
 ASW  CONST_05  C13  C3   C4   C5      0.00   0.0  0
 ASW  CONST_06  C13  C12  C11  C5      0.00   0.0  0
 ASW  CONST_07  C26  C27  C28  C15   180.00   0.0  0
 ASW  CONST_08  C24  C23  C28  C15   180.00   0.0  0
 ASW  CONST_09  N22  C23  C28  C15     0.00   0.0  0
 ASW  CONST_10  C18  C17  C16  C15   180.00   0.0  0
 ASW  CONST_11  N22  C21  C16  C15     0.00   0.0  0
 ASW  CONST_12  C20  C21  C16  C15   180.00   0.0  0
 ASW  CONST_13  C27  C28  C15  C16   180.00   0.0  0
 ASW  CONST_14  C23  C28  C15  C16     0.00   0.0  0
 ASW  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 ASW  CONST_16  C23  N22  C21  C16     0.00   0.0  0
 ASW  CONST_17  C19  C20  C21  C16     0.00   0.0  0
 ASW  CONST_18  C28  C15  C16  C17   180.00   0.0  0
 ASW  CONST_19  N22  C21  C16  C17   180.00   0.0  0
 ASW  CONST_20  C20  C21  C16  C17     0.00   0.0  0
 ASW  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 ASW  CONST_22  C21  C16  C17  C18     0.00   0.0  0
 ASW  CONST_23  C21  C20  C19  C18     0.00   0.0  0
 ASW  CONST_24  N22  C21  C20  C19   180.00   0.0  0
 ASW  CONST_25  C23  N22  C21  C20   180.00   0.0  0
 ASW  CONST_26  C28  C15  C16  C21     0.00   0.0  0
 ASW  CONST_27  C28  C23  N22  C21     0.00   0.0  0
 ASW  CONST_28  C24  C23  N22  C21   180.00   0.0  0
 ASW  CONST_29  C27  C28  C23  N22   180.00   0.0  0
 ASW  CONST_30  C25  C24  C23  N22   180.00   0.0  0
 ASW  CONST_31  C26  C27  C28  C23     0.00   0.0  0
 ASW  CONST_32  C26  C25  C24  C23     0.00   0.0  0
 ASW  CONST_33  C27  C26  C25  C24     0.00   0.0  0
 ASW  CONST_34  C27  C28  C23  C24     0.00   0.0  0
 ASW  CONST_35  C28  C27  C26  C25     0.00   0.0  0
 ASW  CONST_36  C28  C23  C24  C25     0.00   0.0  0
 ASW  CONST_37  C5   C4   C3   O2    180.00   0.0  0
 ASW  CONST_38  C12  C13  C3   O2    180.00   0.0  0
 ASW  CONST_39  N6   C5   C4   C3    180.00   0.0  0
 ASW  CONST_40  N14  C13  C3   C4    180.00   0.0  0
 ASW  CONST_41  C12  C11  C5   N6    180.00   0.0  0
 ASW  CONST_42  N14  C13  C12  C11   180.00   0.0  0
 ASW  CONST_43  C27  C28  C15  N14     0.00   0.0  0
 ASW  CONST_44  C23  C28  C15  N14   180.00   0.0  0
 ASW  CONST_45  C17  C16  C15  N14     0.00   0.0  0
 ASW  CONST_46  C21  C16  C15  N14   180.00   0.0  0
 ASW  CONST_47  H10  C12  C13  C3    180.00   0.0  0
 ASW  CONST_48  H9   C11  C5   C4    180.00   0.0  0
 ASW  CONST_49  H4   C4   C5   C11   180.00   0.0  0
 ASW  CONST_50  H19  C27  C28  C15     0.00   0.0  0
 ASW  CONST_51  H12  C17  C16  C15     0.00   0.0  0
 ASW  CONST_52  H13  C18  C17  C16   180.00   0.0  0
 ASW  CONST_53  H15  C20  C21  C16   180.00   0.0  0
 ASW  CONST_54  H14  C19  C18  C17   180.00   0.0  0
 ASW  CONST_55  H16  C24  C23  N22     0.00   0.0  0
 ASW  CONST_56  H17  C25  C24  C23   180.00   0.0  0
 ASW  CONST_57  H18  C26  C25  C24   180.00   0.0  0
 ASW  Var_01    C15  N14  C13  C3   -159.09  30.0  2
 ASW  Var_02    C28  C15  N14  C13    53.25  30.0  2
 ASW  Var_03    C4   C3   O2   C1      2.98  30.0  2
 ASW  Var_04    O10  S7   N6   C5   -174.31  30.0  1
 ASW  Var_05    H1   C1   O2   C3    178.26  30.0  3
 ASW  Var_06    H6   C8   S7   N6     59.14  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
 ASW  plan-1  O2   0.020
 ASW  plan-1  C3   0.020
 ASW  plan-1  C4   0.020
 ASW  plan-1  C5   0.020
 ASW  plan-1  N6   0.020
 ASW  plan-1  C11  0.020
 ASW  plan-1  C12  0.020
 ASW  plan-1  C13  0.020
 ASW  plan-1  N14  0.020
 ASW  plan-1  H4   0.020
 ASW  plan-1  H9   0.020
 ASW  plan-1  H10  0.020
 ASW  plan-2  N14  0.020
 ASW  plan-2  C15  0.020
 ASW  plan-2  C16  0.020
 ASW  plan-2  C17  0.020
 ASW  plan-2  C18  0.020
 ASW  plan-2  C19  0.020
 ASW  plan-2  C20  0.020
 ASW  plan-2  C21  0.020
 ASW  plan-2  N22  0.020
 ASW  plan-2  C23  0.020
 ASW  plan-2  C24  0.020
 ASW  plan-2  C25  0.020
 ASW  plan-2  C26  0.020
 ASW  plan-2  C27  0.020
 ASW  plan-2  C28  0.020
 ASW  plan-2  H12  0.020
 ASW  plan-2  H13  0.020
 ASW  plan-2  H14  0.020
 ASW  plan-2  H15  0.020
 ASW  plan-2  H16  0.020
 ASW  plan-2  H17  0.020
 ASW  plan-2  H18  0.020
 ASW  plan-2  H19  0.020
 ASW  plan-3  C5   0.020
 ASW  plan-3  N6   0.020
 ASW  plan-3  S7   0.020
 ASW  plan-3  H5   0.020

