# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:51:00 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
#
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
 DIW  DIW  1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium  ligand  60  32  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DIW
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
 DIW  C     C  CR16   0  -0.331   8.1174  -0.1743  -0.7060
 DIW  C2    C  CR56   0   0.116   6.1500  -1.3870   0.0288
 DIW  C3    C  CR56   0   0.399   6.7630  -0.2272  -0.4245
 DIW  N7    N  NR5    0  -0.579   5.8026   0.7805  -0.5251
 DIW  C8    C  CR5    0   0.540   4.5816   0.3442  -0.1568
 DIW  C9    C  CR5    0  -0.304   4.6831  -1.1220   0.2509
 DIW  C10   C  C1     0  -0.445   3.4750   1.1650  -0.1777
 DIW  C11   C  C1     0  -0.155   2.1741   0.7868   0.1820
 DIW  C12   C  C1     0  -0.380   1.0942   1.6323   0.1015
 DIW  C13   C  CR6    0   0.331  -0.2315   1.2841   0.4588
 DIW  C14   C  CR66   0   0.009  -1.3487   2.1570   0.1804
 DIW  C15   C  CR66   0   0.397  -2.6613   1.7808   0.5572
 DIW  N16   N  NR6    1  -0.528  -2.8658   0.5803   1.2008
 DIW  C17   C  CR16   0   0.057  -1.8299  -0.2273   1.4491
 DIW  C18   C  CR16   0  -0.476  -0.5446   0.0797   1.1078
 DIW  C19   C  CR16   0  -0.300  -3.7441   2.6301   0.2728
 DIW  C20   C  CR16   0  -0.251  -3.5370   3.8240  -0.3703
 DIW  C21   C  CR16   0  -0.231  -2.2489   4.2093  -0.7566
 DIW  C22   C  CR16   0  -0.346  -1.1855   3.3894  -0.4843
 DIW  C23   C  CH2    0  -0.357  -4.2098   0.1133   1.5531
 DIW  C24   C  CH2    0  -0.448  -4.9214  -0.5102   0.3597
 DIW  C25   C  CH2    0  -0.640  -6.3214  -0.9539   0.7480
 DIW  S26   S  S      0   1.405  -7.1962  -1.7260  -0.6265
 DIW  C27   C  CH3    0  -0.628   3.8396  -2.0291  -0.6541
 DIW  C28   C  CH3    0  -0.624   4.3334  -1.3203   1.7322
 DIW  C29   C  CH3    0  -0.560   6.0789   2.1284  -0.9629
 DIW  C30   C  CR16   0  -0.259   8.8544  -1.3406  -0.5186
 DIW  O30   O  OS    -1  -0.764  -8.5306  -2.0668  -0.0970
 DIW  C31   C  CR16   0  -0.262   8.2541  -2.5097  -0.0682
 DIW  O31   O  OS     0  -0.768  -7.2356  -0.7060  -1.6933
 DIW  C32   C  CR16   0  -0.333   6.8879  -2.5374   0.2094
 DIW  O32   O  OS     0  -0.768  -6.3956  -2.9124  -0.9891
 DIW  H     H  HCR6   0   0.275   8.6028   0.7258  -1.0579
 DIW  H10   H  H      0   0.272   3.6089   2.1902  -0.5034
 DIW  H11   H  H      0   0.237   2.0124  -0.2283   0.5203
 DIW  H12   H  H      0   0.254   1.2861   2.6264  -0.2781
 DIW  H17   H  HCR6   0   0.332  -2.0608  -1.1532   1.9559
 DIW  H18   H  HCR6   0   0.275   0.2166  -0.6337   1.3833
 DIW  H19   H  HCR6   0   0.292  -4.7517   2.3607   0.5500
 DIW  H20   H  HCR6   0   0.281  -4.3823   4.4647  -0.5814
 DIW  H21   H  HCR6   0   0.276  -2.0915   5.1469  -1.2714
 DIW  H22   H  HCR6   0   0.274  -0.2021   3.7056  -0.7974
 DIW  H23   H  HCH2   0   0.298  -4.0946  -0.6196   2.3498
 DIW  H23A  H  HCH2   0   0.289  -4.7763   0.9405   1.9779
 DIW  H24   H  HCH2   0   0.257  -4.9795   0.2036  -0.4640
 DIW  H24A  H  HCH2   0   0.259  -4.3423  -1.3668   0.0089
 DIW  H25   H  HCH2   0   0.269  -6.2926  -1.6804   1.5629
 DIW  H25A  H  HCH2   0   0.268  -6.9234  -0.1047   1.0799
 DIW  H27   H  HCH3   0   0.250   4.0514  -3.0737  -0.4245
 DIW  H27A  H  HCH3   0   0.241   2.7708  -1.8755  -0.5107
 DIW  H27B  H  HCH3   0   0.250   4.0668  -1.8603  -1.7064
 DIW  H28   H  HCH3   0   0.249   4.9383  -0.6770   2.3706
 DIW  H28A  H  HCH3   0   0.238   3.2849  -1.1076   1.9353
 DIW  H28B  H  HCH3   0   0.250   4.5215  -2.3555   2.0188
 DIW  H29   H  HCH3   0   0.282   7.1252   2.2201  -1.2324
 DIW  H29A  H  HCH3   0   0.269   5.4792   2.3812  -1.8367
 DIW  H29B  H  HCH3   0   0.269   5.8657   2.8432  -0.1683
 DIW  H30   H  HCR6   0   0.263   9.9158  -1.3303  -0.7287
 DIW  H31   H  HCR6   0   0.259   8.8501  -3.4018   0.0694
 DIW  H32   H  HCR6   0   0.256   6.4226  -3.4498   0.5611

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
 DIW  C30  C     aromatic  1.392  0.020  1.392
 DIW  C    C3    aromatic  1.384  0.020  1.384
 DIW  C    H     single    0.930  0.020  1.080
 DIW  C3   C2    aromatic  1.388  0.020  1.388
 DIW  C32  C2    aromatic  1.379  0.020  1.379
 DIW  C2   C9    single    1.507  0.020  1.507
 DIW  C3   N7    single    1.396  0.020  1.396
 DIW  C29  N7    single    1.444  0.020  1.444
 DIW  N7   C8    single    1.348  0.020  1.348
 DIW  C8   C9    single    1.525  0.020  1.525
 DIW  C8   C10   double    1.378  0.020  1.378
 DIW  C9   C28   single    1.535  0.020  1.535
 DIW  C9   C27   single    1.534  0.020  1.534
 DIW  C10  C11   single    1.402  0.020  1.402
 DIW  C10  H10   single    0.930  0.020  1.080
 DIW  C11  C12   double    1.374  0.020  1.374
 DIW  C11  H11   single    0.930  0.020  1.080
 DIW  C12  C13   single    1.417  0.020  1.417
 DIW  C12  H12   single    0.930  0.020  1.080
 DIW  C13  C14   aromatic  1.445  0.020  1.445
 DIW  C13  C18   aromatic  1.403  0.020  1.403
 DIW  C22  C14   aromatic  1.410  0.020  1.410
 DIW  C14  C15   aromatic  1.417  0.020  1.417
 DIW  C15  C19   aromatic  1.405  0.020  1.405
 DIW  C15  N16   aromatic  1.377  0.020  1.377
 DIW  C17  N16   aromatic  1.337  0.020  1.337
 DIW  N16  C23   single    1.466  0.020  1.466
 DIW  C18  C17   aromatic  1.365  0.020  1.365
 DIW  C17  H17   single    0.930  0.020  1.080
 DIW  C18  H18   single    0.930  0.020  1.080
 DIW  C20  C19   aromatic  1.372  0.020  1.372
 DIW  C19  H19   single    0.930  0.020  1.080
 DIW  C21  C20   aromatic  1.399  0.020  1.399
 DIW  C20  H20   single    0.930  0.020  1.080
 DIW  C22  C21   aromatic  1.370  0.020  1.370
 DIW  C21  H21   single    0.930  0.020  1.080
 DIW  C22  H22   single    0.930  0.020  1.080
 DIW  C23  C24   single    1.523  0.020  1.523
 DIW  C23  H23   single    0.970  0.020  1.090
 DIW  C23  H23A  single    0.970  0.020  1.090
 DIW  C24  C25   single    1.519  0.020  1.519
 DIW  C24  H24   single    0.970  0.020  1.090
 DIW  C24  H24A  single    0.970  0.020  1.090
 DIW  C25  S26   single    1.803  0.020  1.803
 DIW  C25  H25   single    0.970  0.020  1.090
 DIW  C25  H25A  single    0.970  0.020  1.090
 DIW  O31  S26   deloc     1.476  0.020  1.476
 DIW  S26  O32   deloc     1.476  0.020  1.476
 DIW  S26  O30   deloc     1.476  0.020  1.476
 DIW  C27  H27   single    0.970  0.020  1.090
 DIW  C27  H27A  single    0.970  0.020  1.090
 DIW  C27  H27B  single    0.970  0.020  1.090
 DIW  C28  H28   single    0.970  0.020  1.090
 DIW  C28  H28A  single    0.970  0.020  1.090
 DIW  C28  H28B  single    0.970  0.020  1.090
 DIW  C29  H29   single    0.970  0.020  1.090
 DIW  C29  H29A  single    0.970  0.020  1.090
 DIW  C29  H29B  single    0.970  0.020  1.090
 DIW  C30  C31   aromatic  1.389  0.020  1.389
 DIW  C30  H30   single    0.930  0.020  1.080
 DIW  C31  C32   aromatic  1.394  0.020  1.394
 DIW  C31  H31   single    0.930  0.020  1.080
 DIW  C32  H32   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
 DIW  H     C    C30   120.22  3.000
 DIW  H     C    C3    122.48  3.000
 DIW  C30   C    C3    117.30  3.000
 DIW  C32   C2   C9    130.42  3.000
 DIW  C9    C2   C3    109.33  3.000
 DIW  C32   C2   C3    120.24  3.000
 DIW  N7    C3   C2    108.84  3.000
 DIW  N7    C3   C     129.13  3.000
 DIW  C2    C3   C     122.03  3.000
 DIW  C29   N7   C8    123.94  3.000
 DIW  C8    N7   C3    111.71  3.000
 DIW  C29   N7   C3    124.35  3.000
 DIW  C10   C8   C9    129.05  3.000
 DIW  C10   C8   N7    122.05  3.000
 DIW  C9    C8   N7    108.90  3.000
 DIW  C28   C9   C27   111.57  3.000
 DIW  C27   C9   C8    111.97  3.000
 DIW  C28   C9   C8    111.53  3.000
 DIW  C27   C9   C2    110.14  3.000
 DIW  C28   C9   C2    109.96  3.000
 DIW  C8    C9   C2    101.21  3.000
 DIW  H10   C10  C11   116.55  3.000
 DIW  H10   C10  C8    117.94  3.000
 DIW  C11   C10  C8    125.51  3.000
 DIW  H11   C11  C12   118.57  3.000
 DIW  H11   C11  C10   118.16  3.000
 DIW  C12   C11  C10   123.26  3.000
 DIW  H12   C12  C13   118.73  3.000
 DIW  H12   C12  C11   116.55  3.000
 DIW  C13   C12  C11   124.72  3.000
 DIW  C18   C13  C14   115.79  3.000
 DIW  C18   C13  C12   122.44  3.000
 DIW  C14   C13  C12   121.77  3.000
 DIW  C22   C14  C15   117.70  3.000
 DIW  C15   C14  C13   120.32  3.000
 DIW  C22   C14  C13   121.97  3.000
 DIW  C19   C15  N16   120.46  3.000
 DIW  N16   C15  C14   119.56  3.000
 DIW  C19   C15  C14   119.98  3.000
 DIW  C23   N16  C17   118.26  3.000
 DIW  C23   N16  C15   121.74  3.000
 DIW  C17   N16  C15   119.89  3.000
 DIW  H17   C17  C18   120.75  3.000
 DIW  H17   C17  N16   116.06  3.000
 DIW  C18   C17  N16   123.18  3.000
 DIW  H18   C18  C17   116.85  3.000
 DIW  H18   C18  C13   121.87  3.000
 DIW  C17   C18  C13   121.25  3.000
 DIW  H19   C19  C20   118.60  3.000
 DIW  H19   C19  C15   121.10  3.000
 DIW  C20   C19  C15   120.30  3.000
 DIW  H20   C20  C21   120.18  3.000
 DIW  H20   C20  C19   119.28  3.000
 DIW  C21   C20  C19   120.54  3.000
 DIW  H21   C21  C22   120.04  3.000
 DIW  H21   C21  C20   120.29  3.000
 DIW  C22   C21  C20   119.67  3.000
 DIW  H22   C22  C21   118.31  3.000
 DIW  H22   C22  C14   119.89  3.000
 DIW  C21   C22  C14   121.80  3.000
 DIW  H23A  C23  H23   106.32  3.000
 DIW  H23A  C23  C24   111.94  3.000
 DIW  H23   C23  C24   110.32  3.000
 DIW  H23A  C23  N16   109.19  3.000
 DIW  H23   C23  N16   107.06  3.000
 DIW  C24   C23  N16   111.74  3.000
 DIW  H24A  C24  H24   107.39  3.000
 DIW  H24A  C24  C25   109.98  3.000
 DIW  H24   C24  C25   109.57  3.000
 DIW  H24A  C24  C23   108.97  3.000
 DIW  H24   C24  C23   110.40  3.000
 DIW  C25   C24  C23   110.48  3.000
 DIW  H25A  C25  H25   107.75  3.000
 DIW  H25A  C25  S26   107.29  3.000
 DIW  H25   C25  S26   107.26  3.000
 DIW  H25A  C25  C24   111.00  3.000
 DIW  H25   C25  C24   111.14  3.000
 DIW  S26   C25  C24   112.17  3.000
 DIW  O32   S26  O31   113.09  3.000
 DIW  O32   S26  O30   113.14  3.000
 DIW  O31   S26  O30   113.25  3.000
 DIW  O30   S26  C25   105.31  3.000
 DIW  O32   S26  C25   105.56  3.000
 DIW  O31   S26  C25   105.54  3.000
 DIW  H27B  C27  H27A  108.06  3.000
 DIW  H27B  C27  H27   108.13  3.000
 DIW  H27A  C27  H27   107.34  3.000
 DIW  H27B  C27  C9    111.31  3.000
 DIW  H27A  C27  C9    112.24  3.000
 DIW  H27   C27  C9    109.60  3.000
 DIW  H28B  C28  H28A  107.60  3.000
 DIW  H28B  C28  H28   108.10  3.000
 DIW  H28A  C28  H28   108.06  3.000
 DIW  H28B  C28  C9    109.70  3.000
 DIW  H28A  C28  C9    111.98  3.000
 DIW  H28   C28  C9    111.26  3.000
 DIW  H29B  C29  H29A  108.96  3.000
 DIW  H29B  C29  H29   108.33  3.000
 DIW  H29A  C29  H29   108.19  3.000
 DIW  H29B  C29  N7    110.72  3.000
 DIW  H29A  C29  N7    110.76  3.000
 DIW  H29   C29  N7    109.81  3.000
 DIW  H30   C30  C31   119.66  3.000
 DIW  H30   C30  C     119.02  3.000
 DIW  C31   C30  C     121.32  3.000
 DIW  H31   C31  C32   119.87  3.000
 DIW  H31   C31  C30   119.82  3.000
 DIW  C32   C31  C30   120.31  3.000
 DIW  H32   C32  C31   120.16  3.000
 DIW  H32   C32  C2    121.04  3.000
 DIW  C31   C32  C2    118.80  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
 DIW  CONST_01  C32  C31  C30  C       0.00   0.0  0
 DIW  CONST_02  C32  C2   C3   C       0.00   0.0  0
 DIW  CONST_03  C30  C    C3   C2      0.00   0.0  0
 DIW  CONST_04  C30  C31  C32  C2      0.00   0.0  0
 DIW  CONST_05  C31  C30  C    C3      0.00   0.0  0
 DIW  CONST_06  C31  C32  C2   C3      0.00   0.0  0
 DIW  CONST_07  C21  C22  C14  C13   180.00   0.0  0
 DIW  CONST_08  C19  C15  C14  C13   180.00   0.0  0
 DIW  CONST_09  N16  C15  C14  C13     0.00   0.0  0
 DIW  CONST_10  N16  C17  C18  C13     0.00   0.0  0
 DIW  CONST_11  C17  C18  C13  C14     0.00   0.0  0
 DIW  CONST_12  C20  C21  C22  C14     0.00   0.0  0
 DIW  CONST_13  C20  C19  C15  C14     0.00   0.0  0
 DIW  CONST_14  C17  N16  C15  C14     0.00   0.0  0
 DIW  CONST_15  C18  C13  C14  C15     0.00   0.0  0
 DIW  CONST_16  C21  C22  C14  C15     0.00   0.0  0
 DIW  CONST_17  C21  C20  C19  C15     0.00   0.0  0
 DIW  CONST_18  C18  C17  N16  C15     0.00   0.0  0
 DIW  CONST_19  C22  C14  C15  N16   180.00   0.0  0
 DIW  CONST_20  C20  C19  C15  N16   180.00   0.0  0
 DIW  CONST_21  C19  C15  N16  C17   180.00   0.0  0
 DIW  CONST_22  C22  C14  C13  C18   180.00   0.0  0
 DIW  CONST_23  C22  C14  C15  C19     0.00   0.0  0
 DIW  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 DIW  CONST_25  C22  C14  C13  C12     0.00   0.0  0
 DIW  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 DIW  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 DIW  CONST_28  C23  N16  C15  C14   180.00   0.0  0
 DIW  CONST_29  C23  N16  C17  C18   180.00   0.0  0
 DIW  CONST_30  C23  N16  C15  C19     0.00   0.0  0
 DIW  CONST_31  H31  C31  C30  C     180.00   0.0  0
 DIW  CONST_32  H    C    C3   C2    180.00   0.0  0
 DIW  CONST_33  H30  C30  C    C3    180.00   0.0  0
 DIW  CONST_34  H32  C32  C2   C3    180.00   0.0  0
 DIW  CONST_35  H22  C22  C14  C13     0.00   0.0  0
 DIW  CONST_36  H17  C17  C18  C13   180.00   0.0  0
 DIW  CONST_37  H18  C18  C13  C14   180.00   0.0  0
 DIW  CONST_38  H21  C21  C22  C14   180.00   0.0  0
 DIW  CONST_39  H19  C19  C15  C14   180.00   0.0  0
 DIW  CONST_40  H20  C20  C19  C15   180.00   0.0  0
 DIW  Var_01    C8   N7   C3   C    -179.87  30.0  1
 DIW  Var_02    N7   C8   C9   C2     -0.36  30.0  1
 DIW  Var_03    C8   C9   C2   C3      0.44  30.0  1
 DIW  Var_04    C9   C8   N7   C3      0.16  30.0  1
 DIW  Var_05    C11  C10  C8   N7    179.65  30.0  2
 DIW  Var_06    C14  C13  C12  C11  -171.43  30.0  2
 DIW  Var_07    C24  C23  N16  C15    80.17  30.0  2
 DIW  Var_08    H28  C28  C9   C2     57.24  30.0  3
 DIW  Var_09    H27  C27  C9   C2     60.01  30.0  3
 DIW  Var_10    H29  C29  N7   C3      2.13  30.0  3
 DIW  Var_11    C13  C12  C11  C10  -179.86   0.0  2
 DIW  Var_12    C12  C11  C10  C8   -177.76  30.0  2
 DIW  Var_13    C25  C24  C23  N16  -178.67  30.0  3
 DIW  Var_14    S26  C25  C24  C23  -179.01  30.0  3
 DIW  Var_15    O31  S26  C25  C24   -58.74  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
 DIW  plan-1  C12  0.020
 DIW  plan-1  C13  0.020
 DIW  plan-1  C14  0.020
 DIW  plan-1  C15  0.020
 DIW  plan-1  N16  0.020
 DIW  plan-1  C17  0.020
 DIW  plan-1  C18  0.020
 DIW  plan-1  C19  0.020
 DIW  plan-1  C20  0.020
 DIW  plan-1  C21  0.020
 DIW  plan-1  C22  0.020
 DIW  plan-1  C23  0.020
 DIW  plan-1  H17  0.020
 DIW  plan-1  H18  0.020
 DIW  plan-1  H19  0.020
 DIW  plan-1  H20  0.020
 DIW  plan-1  H21  0.020
 DIW  plan-1  H22  0.020
 DIW  plan-2  C    0.020
 DIW  plan-2  C2   0.020
 DIW  plan-2  C3   0.020
 DIW  plan-2  N7   0.020
 DIW  plan-2  C9   0.020
 DIW  plan-2  C30  0.020
 DIW  plan-2  C31  0.020
 DIW  plan-2  C32  0.020
 DIW  plan-2  H    0.020
 DIW  plan-2  H30  0.020
 DIW  plan-2  H31  0.020
 DIW  plan-2  H32  0.020
 DIW  plan-3  C3   0.020
 DIW  plan-3  N7   0.020
 DIW  plan-3  C8   0.020
 DIW  plan-3  C29  0.020
 DIW  plan-4  C10  0.020
 DIW  plan-4  C11  0.020
 DIW  plan-4  C12  0.020
 DIW  plan-4  C13  0.020
 DIW  plan-4  H11  0.020
 DIW  plan-4  H12  0.020

