# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:24:37 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC
#
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
 QSV  QSV  (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)  ligand  53  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QSV
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
 QSV  N1   N  N     0  -0.204   7.1996   0.1047  -0.4650
 QSV  C4   C  CR16  0  -0.333   7.9977   0.5930  -3.9619
 QSV  C5   C  CR16  0  -0.263   7.3720   0.7081  -5.1923
 QSV  C6   C  C     0   0.195   7.9540   0.3777  -1.4595
 QSV  C7   C  CH3   0  -0.782   9.4423   0.5698  -1.4062
 QSV  C8   C  C     0   0.618   6.8625  -0.4194   1.8023
 QSV  C1   C  CR56  0   0.267   5.2327   0.6392  -4.0543
 QSV  C2   C  CR16  0  -0.398   5.8777   0.5216  -2.8321
 QSV  C3   C  CR6   0   0.065   7.2687   0.5021  -2.7662
 QSV  C9   C  CH3   0  -0.543   6.8576  -0.7815   4.2158
 QSV  C4'  C  CR16  0  -0.334   1.1966   0.8101  -5.2237
 QSV  C3'  C  CR6   0   0.064   1.4424   0.6722  -3.8487
 QSV  C2'  C  CR16  0  -0.399   2.7642   0.6113  -3.4137
 QSV  C1'  C  CR56  0   0.268   3.8101   0.6850  -4.3196
 QSV  C5'  C  CR16  0  -0.261   2.2280   0.8840  -6.1456
 QSV  C0'  C  CR56  0  -0.261   3.5356   0.8193  -5.6883
 QSV  C0   C  CR56  0  -0.259   5.9863   0.7351  -5.2331
 QSV  S0   S  S2    0   0.213   4.9867   0.8866  -6.6569
 QSV  N2   N  NH1   0  -0.543   7.6924  -0.0336   0.7626
 QSV  N3   N  N     0  -0.688   5.6282  -0.6778   1.6021
 QSV  N4   N  NH1   0  -0.661   7.5518  -0.5071   2.9823
 QSV  C6'  C  C     0   0.212   0.3272   0.5942  -2.8784
 QSV  C7'  C  CH3   0  -0.774  -1.0767   0.5577  -3.4041
 QSV  N1'  N  N     0  -0.243   0.6671   0.5663  -1.6472
 QSV  N2'  N  NH1   0  -0.517  -0.2065   0.4934  -0.6517
 QSV  C8'  C  C     0   0.614   0.2303   0.4917   0.6626
 QSV  N3'  N  N     0  -0.732  -0.6724   0.4719   1.5725
 QSV  N4'  N  NH1   0  -0.656   1.5757   0.4875   0.8154
 QSV  C9'  C  CH3   0  -0.541   2.1949   0.6748   2.1017
 QSV  H4   H  HCR6  0   0.262   9.0786   0.5674  -3.9455
 QSV  H5   H  HCR6  0   0.272   7.9623   0.7752  -6.0965
 QSV  H72  H  HCH3  0   0.260   9.8152   0.7716  -0.4033
 QSV  H71  H  HCH3  0   0.270   9.9688  -0.3113  -1.7797
 QSV  H73  H  HCH3  0   0.265   9.7473   1.4148  -2.0223
 QSV  H2   H  HCR6  0   0.252   5.3013   0.4473  -1.9186
 QSV  H92  H  HCH3  0   0.262   7.5862  -0.8089   5.0212
 QSV  H93  H  HCH3  0   0.228   6.1024  -0.0295   4.4656
 QSV  H91  H  HCH3  0   0.242   6.3704  -1.7564   4.1790
 QSV  H4'  H  HCR6  0   0.263   0.1815   0.8652  -5.5924
 QSV  H2'  H  HCR6  0   0.255   2.9754   0.4998  -2.3585
 QSV  H5'  H  HCR6  0   0.272   2.0084   0.9906  -7.1996
 QSV  H01  H  HNH1  0   0.397   8.6910  -0.0713   0.9156
 QSV  H02  H  H     0   0.334   5.1588  -0.8949   2.4724
 QSV  H03  H  HNH1  0   0.392   8.3715   0.0725   3.0695
 QSV  H75  H  HCH3  0   0.261  -1.8311   0.4056  -2.6359
 QSV  H74  H  HCH3  0   0.268  -1.3236   1.4907  -3.9143
 QSV  H76  H  HCH3  0   0.267  -1.1952  -0.2472  -4.1301
 QSV  H04  H  HNH1  0   0.390  -1.2082   0.4979  -0.7892
 QSV  H05  H  H     0   0.336  -0.2691   0.4690   2.5006
 QSV  H06  H  HNH1  0   0.405   2.1255   0.6684  -0.0074
 QSV  H95  H  HCH3  0   0.256   3.2731   0.6581   1.9638
 QSV  H96  H  HCH3  0   0.231   1.9209   1.6244   2.5700
 QSV  H94  H  HCH3  0   0.236   1.9381  -0.1315   2.7910

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
 QSV  S0   C0'  aromatic  1.746  0.020  1.746
 QSV  S0   C0   aromatic  1.746  0.020  1.746
 QSV  C5'  C0'  aromatic  1.387  0.020  1.387
 QSV  C5'  C4'  aromatic  1.385  0.020  1.385
 QSV  C0'  C1'  aromatic  1.402  0.020  1.402
 QSV  C4'  C3'  aromatic  1.404  0.020  1.404
 QSV  C0   C5   aromatic  1.387  0.020  1.387
 QSV  C0   C1   aromatic  1.402  0.020  1.402
 QSV  C5   C4   aromatic  1.385  0.020  1.385
 QSV  C1'  C1   aromatic  1.448  0.020  1.448
 QSV  C1'  C2'  aromatic  1.386  0.020  1.386
 QSV  C1   C2   aromatic  1.387  0.020  1.387
 QSV  C4   C3   aromatic  1.403  0.020  1.403
 QSV  C3'  C2'  aromatic  1.393  0.020  1.393
 QSV  C3'  C6'  single    1.480  0.020  1.480
 QSV  C7'  C6'  single    1.499  0.020  1.499
 QSV  C6'  N1'  double    1.278  0.020  1.278
 QSV  C2   C3   aromatic  1.393  0.020  1.393
 QSV  C3   C6   single    1.481  0.020  1.481
 QSV  N1'  N2'  single    1.326  0.020  1.326
 QSV  C6   C7   single    1.502  0.020  1.502
 QSV  C6   N1   double    1.278  0.020  1.278
 QSV  N2'  C8'  single    1.385  0.020  1.385
 QSV  N1   N2   single    1.330  0.020  1.330
 QSV  C8'  N4'  single    1.354  0.020  1.354
 QSV  C8'  N3'  double    1.282  0.020  1.282
 QSV  N2   C8   single    1.385  0.020  1.385
 QSV  N4'  C9'  single    1.440  0.020  1.440
 QSV  N3   C8   double    1.277  0.020  1.277
 QSV  C8   N4   single    1.369  0.020  1.369
 QSV  N4   C9   single    1.442  0.020  1.442
 QSV  C4   H4   single    0.930  0.020  1.080
 QSV  C5   H5   single    0.930  0.020  1.080
 QSV  C7   H72  single    0.970  0.020  1.090
 QSV  C7   H71  single    0.970  0.020  1.090
 QSV  C7   H73  single    0.970  0.020  1.090
 QSV  C2   H2   single    0.930  0.020  1.080
 QSV  C9   H92  single    0.970  0.020  1.090
 QSV  C9   H93  single    0.970  0.020  1.090
 QSV  C9   H91  single    0.970  0.020  1.090
 QSV  C4'  H4'  single    0.930  0.020  1.080
 QSV  C2'  H2'  single    0.930  0.020  1.080
 QSV  C5'  H5'  single    0.930  0.020  1.080
 QSV  N2   H01  single    0.860  0.020  1.020
 QSV  N3   H02  single    0.890  0.020  1.040
 QSV  N4   H03  single    0.890  0.020  1.040
 QSV  C7'  H75  single    0.970  0.020  1.090
 QSV  C7'  H74  single    0.970  0.020  1.090
 QSV  C7'  H76  single    0.970  0.020  1.090
 QSV  N2'  H04  single    0.860  0.020  1.020
 QSV  N3'  H05  single    0.890  0.020  1.040
 QSV  N4'  H06  single    0.890  0.020  1.040
 QSV  C9'  H95  single    0.970  0.020  1.090
 QSV  C9'  H96  single    0.970  0.020  1.090
 QSV  C9'  H94  single    0.970  0.020  1.090

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
 QSV  N2   N1   C6   121.46  3.000
 QSV  H4   C4   C3   120.31  3.000
 QSV  H4   C4   C5   117.84  3.000
 QSV  C3   C4   C5   121.84  3.000
 QSV  H5   C5   C0   121.30  3.000
 QSV  H5   C5   C4   120.07  3.000
 QSV  C0   C5   C4   118.63  3.000
 QSV  C3   C6   C7   118.64  3.000
 QSV  C7   C6   N1   125.79  3.000
 QSV  C3   C6   N1   115.57  3.000
 QSV  H73  C7   H71  107.30  3.000
 QSV  H73  C7   H72  106.34  3.000
 QSV  H71  C7   H72  107.42  3.000
 QSV  H73  C7   C6   110.90  3.000
 QSV  H71  C7   C6   111.25  3.000
 QSV  H72  C7   C6   113.32  3.000
 QSV  N4   C8   N3   127.50  3.000
 QSV  N4   C8   N2   111.29  3.000
 QSV  N3   C8   N2   121.19  3.000
 QSV  C0   C1   C1'  111.82  3.000
 QSV  C1'  C1   C2   128.40  3.000
 QSV  C0   C1   C2   119.78  3.000
 QSV  H2   C2   C3   119.40  3.000
 QSV  H2   C2   C1   120.12  3.000
 QSV  C3   C2   C1   120.49  3.000
 QSV  C2   C3   C6   120.34  3.000
 QSV  C6   C3   C4   121.13  3.000
 QSV  C2   C3   C4   118.53  3.000
 QSV  H91  C9   H93  108.28  3.000
 QSV  H91  C9   H92  107.59  3.000
 QSV  H93  C9   H92  108.11  3.000
 QSV  H91  C9   N4   110.88  3.000
 QSV  H93  C9   N4   113.36  3.000
 QSV  H92  C9   N4   108.43  3.000
 QSV  H4'  C4'  C5'  117.99  3.000
 QSV  H4'  C4'  C3'  120.22  3.000
 QSV  C5'  C4'  C3'  121.79  3.000
 QSV  C6'  C3'  C2'  120.53  3.000
 QSV  C6'  C3'  C4'  121.02  3.000
 QSV  C2'  C3'  C4'  118.45  3.000
 QSV  H2'  C2'  C1'  119.73  3.000
 QSV  H2'  C2'  C3'  119.62  3.000
 QSV  C1'  C2'  C3'  120.65  3.000
 QSV  C0'  C1'  C2'  119.69  3.000
 QSV  C2'  C1'  C1   128.33  3.000
 QSV  C0'  C1'  C1   111.98  3.000
 QSV  H5'  C5'  C0'  121.15  3.000
 QSV  H5'  C5'  C4'  120.17  3.000
 QSV  C0'  C5'  C4'  118.69  3.000
 QSV  S0   C0'  C5'  126.79  3.000
 QSV  C5'  C0'  C1'  120.73  3.000
 QSV  S0   C0'  C1'  112.48  3.000
 QSV  S0   C0   C1   112.56  3.000
 QSV  C1   C0   C5   120.73  3.000
 QSV  S0   C0   C5   126.71  3.000
 QSV  C0   S0   C0'   91.15  3.000
 QSV  H01  N2   C8   117.90  3.000
 QSV  H01  N2   N1   120.63  3.000
 QSV  C8   N2   N1   119.98  3.000
 QSV  H02  N3   C8   110.90  3.000
 QSV  H03  N4   C9   115.28  3.000
 QSV  H03  N4   C8   116.56  3.000
 QSV  C9   N4   C8   120.47  3.000
 QSV  N1'  C6'  C7'  125.90  3.000
 QSV  N1'  C6'  C3'  115.62  3.000
 QSV  C7'  C6'  C3'  118.48  3.000
 QSV  H76  C7'  H74  107.17  3.000
 QSV  H76  C7'  H75  106.96  3.000
 QSV  H74  C7'  H75  107.03  3.000
 QSV  H76  C7'  C6'  110.68  3.000
 QSV  H74  C7'  C6'  110.78  3.000
 QSV  H75  C7'  C6'  113.91  3.000
 QSV  N2'  N1'  C6'  123.31  3.000
 QSV  H04  N2'  C8'  116.20  3.000
 QSV  H04  N2'  N1'  123.38  3.000
 QSV  C8'  N2'  N1'  120.30  3.000
 QSV  N4'  C8'  N3'  128.29  3.000
 QSV  N3'  C8'  N2'  116.84  3.000
 QSV  N4'  C8'  N2'  114.86  3.000
 QSV  H05  N3'  C8'  111.74  3.000
 QSV  H06  N4'  C9'  118.18  3.000
 QSV  H06  N4'  C8'  116.76  3.000
 QSV  C9'  N4'  C8'  121.85  3.000
 QSV  H94  C9'  H96  108.18  3.000
 QSV  H94  C9'  H95  107.59  3.000
 QSV  H96  C9'  H95  108.43  3.000
 QSV  H94  C9'  N4'  111.53  3.000
 QSV  H96  C9'  N4'  112.81  3.000
 QSV  H95  C9'  N4'  108.13  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
 QSV  CONST_01  S0   C0   C5   C4    180.00   0.0  0
 QSV  CONST_02  C1   C0   C5   C4      0.00   0.0  0
 QSV  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 QSV  CONST_04  C0'  S0   C0   C5    180.00   0.0  0
 QSV  CONST_05  C1'  C1   C0   C5    180.00   0.0  0
 QSV  CONST_06  C2   C1   C0   C5      0.00   0.0  0
 QSV  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 QSV  CONST_08  C0'  S0   C0   C1      0.00   0.0  0
 QSV  CONST_09  S0   C0'  C1'  C1      0.00   0.0  0
 QSV  CONST_10  C5'  C0'  C1'  C1    180.00   0.0  0
 QSV  CONST_11  C3'  C2'  C1'  C1    180.00   0.0  0
 QSV  CONST_12  S0   C0   C1   C2    180.00   0.0  0
 QSV  CONST_13  C0'  C1'  C1   C2    180.00   0.0  0
 QSV  CONST_14  C2'  C1'  C1   C2      0.00   0.0  0
 QSV  CONST_15  C0   C5   C4   C3      0.00   0.0  0
 QSV  CONST_16  C0   C1   C2   C3      0.00   0.0  0
 QSV  CONST_17  C1'  C1   C2   C3    180.00   0.0  0
 QSV  CONST_18  S0   C0'  C5'  C4'   180.00   0.0  0
 QSV  CONST_19  C1'  C0'  C5'  C4'     0.00   0.0  0
 QSV  CONST_20  C1'  C2'  C3'  C4'     0.00   0.0  0
 QSV  CONST_21  C0'  C5'  C4'  C3'     0.00   0.0  0
 QSV  CONST_22  C0'  C1'  C2'  C3'     0.00   0.0  0
 QSV  CONST_23  S0   C0'  C1'  C2'   180.00   0.0  0
 QSV  CONST_24  C5'  C0'  C1'  C2'     0.00   0.0  0
 QSV  CONST_25  C0   C1   C1'  C2'   180.00   0.0  0
 QSV  CONST_26  C5'  C4'  C3'  C2'     0.00   0.0  0
 QSV  CONST_27  C0   S0   C0'  C1'     0.00   0.0  0
 QSV  CONST_28  S0   C0   C1   C1'     0.00   0.0  0
 QSV  CONST_29  C0   S0   C0'  C5'   180.00   0.0  0
 QSV  CONST_30  C0   C1   C1'  C0'     0.00   0.0  0
 QSV  CONST_31  C6   C3   C4   C5    180.00   0.0  0
 QSV  CONST_32  C1   C2   C3   C6    180.00   0.0  0
 QSV  CONST_33  C6'  C3'  C2'  C1'   180.00   0.0  0
 QSV  CONST_34  C6'  C3'  C4'  C5'   180.00   0.0  0
 QSV  CONST_35  H2   C2   C3   C4    180.00   0.0  0
 QSV  CONST_36  H5   C5   C0   C1    180.00   0.0  0
 QSV  CONST_37  H2'  C2'  C1'  C1      0.00   0.0  0
 QSV  CONST_38  H4   C4   C3   C2    180.00   0.0  0
 QSV  CONST_39  H5'  C5'  C4'  C3'   180.00   0.0  0
 QSV  CONST_40  H4'  C4'  C3'  C2'   180.00   0.0  0
 QSV  CONST_41  N3   C8   N2   N1      0.00   0.0  0
 QSV  CONST_42  N4   C8   N2   N1    180.00   0.0  0
 QSV  CONST_43  N2   C8   N4   C9    180.00   0.0  0
 QSV  CONST_44  N3   C8   N4   C9      0.00   0.0  0
 QSV  CONST_45  N4'  C8'  N2'  N1'     0.00   0.0  0
 QSV  CONST_46  N3'  C8'  N2'  N1'   180.00   0.0  0
 QSV  CONST_47  C9'  N4'  C8'  N2'   180.00   0.0  0
 QSV  CONST_48  C9'  N4'  C8'  N3'     0.00   0.0  0
 QSV  CONST_49  H02  N3   C8   N2    180.00   0.0  0
 QSV  CONST_52  H06  N4'  C8'  N2'     0.00   0.0  0
 QSV  CONST_53  H05  N3'  C8'  N2'   180.00   0.0  0
 QSV  CONST_54  H04  N2'  C8'  N3'     0.00   0.0  0
 QSV  Var_01    C4   C3   C6   N1   -170.05  30.0  2
 QSV  Var_02    C7'  C6'  C3'  C4'     4.71  30.0  2
 QSV  Var_03    H72  C7   C6   C3    161.88  30.0  3
 QSV  Var_04    H75  C7'  C6'  C3'   174.50  30.0  3
 QSV  Var_05    C8   N2   N1   C6   -175.58  30.0  3
 QSV  Var_06    C8'  N2'  N1'  C6'  -178.81  30.0  3
 QSV  Var_07    H92  C9   N4   C8    179.95  30.0  3
 QSV  Var_08    H95  C9'  N4'  C8'  -178.51  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
 QSV  plan-1  C4   0.020
 QSV  plan-1  C5   0.020
 QSV  plan-1  C6   0.020
 QSV  plan-1  C1   0.020
 QSV  plan-1  C2   0.020
 QSV  plan-1  C3   0.020
 QSV  plan-1  C4'  0.020
 QSV  plan-1  C3'  0.020
 QSV  plan-1  C2'  0.020
 QSV  plan-1  C1'  0.020
 QSV  plan-1  C5'  0.020
 QSV  plan-1  C0'  0.020
 QSV  plan-1  C0   0.020
 QSV  plan-1  S0   0.020
 QSV  plan-1  C6'  0.020
 QSV  plan-1  H4   0.020
 QSV  plan-1  H5   0.020
 QSV  plan-1  H2   0.020
 QSV  plan-1  H4'  0.020
 QSV  plan-1  H2'  0.020
 QSV  plan-1  H5'  0.020
 QSV  plan-2  N1   0.020
 QSV  plan-2  C8   0.020
 QSV  plan-2  C9   0.020
 QSV  plan-2  N2   0.020
 QSV  plan-2  N3   0.020
 QSV  plan-2  N4   0.020
 QSV  plan-2  H01  0.020
 QSV  plan-2  H02  0.020
 QSV  plan-2  H03  0.020
 QSV  plan-3  N1'  0.020
 QSV  plan-3  N2'  0.020
 QSV  plan-3  C8'  0.020
 QSV  plan-3  N3'  0.020
 QSV  plan-3  N4'  0.020
 QSV  plan-3  C9'  0.020
 QSV  plan-3  H04  0.020
 QSV  plan-3  H05  0.020
 QSV  plan-3  H06  0.020
 QSV  plan-4  C3'  0.020
 QSV  plan-4  C6'  0.020
 QSV  plan-4  C7'  0.020
 QSV  plan-4  N1'  0.020
 QSV  plan-4  N2'  0.020
 QSV  plan-5  N1   0.020
 QSV  plan-5  C6   0.020
 QSV  plan-5  C7   0.020
 QSV  plan-5  C3   0.020
 QSV  plan-5  N2   0.020

