# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:46:51 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
#
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
 H44  H44  N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide  ligand  57  32  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H44
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
 H44  N26  N  N     0  -0.637   6.3986   2.3929   0.2422
 H44  C26  C  C     0   0.421   6.9400   1.2619   0.0061
 H44  C25  C  CR5   0  -0.296   8.3868   1.0038   0.1569
 H44  S21  S  S2    0   0.240   9.0024  -0.4951   0.7489
 H44  C22  C  CR15  0  -0.457  10.6168   0.0563   0.6363
 H44  C23  C  CR15  0  -0.175  10.6821   1.3347   0.1703
 H44  C24  C  CR15  0  -0.206   9.4022   1.8801  -0.1025
 H44  N27  N  NH1   0  -0.751   6.2313   0.1715  -0.4184
 H44  C31  C  CR6   0   0.356   4.8575   0.0085  -0.5866
 H44  C36  C  CR16  0  -0.346   4.4295  -1.2189  -1.1049
 H44  C35  C  CR16  0  -0.295   3.0852  -1.4768  -1.2970
 H44  C34  C  CR6   0   0.109   2.1130  -0.5288  -0.9831
 H44  C33  C  CR16  0  -0.300   2.5487   0.6862  -0.4678
 H44  C32  C  CR16  0  -0.304   3.8947   0.9682  -0.2701
 H44  C37  C  CH2   0  -0.529   0.6514  -0.8297  -1.1549
 H44  C38  C  CH2   0  -0.246   0.0590  -1.4847   0.0900
 H44  N18  N  NH1   0  -0.590  -1.3562  -1.7444  -0.0858
 H44  C17  C  CH2   0  -0.327  -1.9568  -2.3996   1.0604
 H44  C15  C  CR6   0   0.102  -3.4408  -2.5652   0.8713
 H44  C14  C  CR16  0  -0.336  -4.0428  -3.8153   0.9449
 H44  C13  C  CR16  0  -0.231  -5.4185  -3.9353   0.7857
 H44  C12  C  CR16  0  -0.346  -6.1969  -2.8195   0.5324
 H44  C11  C  CR6   0   0.376  -5.6013  -1.5592   0.4532
 H44  C16  C  CR16  0  -0.359  -4.2256  -1.4415   0.6292
 H44  N07  N  NH1   0  -0.764  -6.4133  -0.4380   0.2544
 H44  C06  C  C     0   0.371  -6.1211   0.6371  -0.5610
 H44  N06  N  N     0  -0.622  -5.1503   0.7625  -1.3758
 H44  C05  C  CR5   0  -0.242  -7.0717   1.7515  -0.4269
 H44  S01  S  S2    0   0.237  -7.9747   2.0141   1.0193
 H44  C02  C  CR15  0  -0.460  -8.7312   3.3984   0.3632
 H44  C03  C  CR15  0  -0.176  -8.3045   3.6546  -0.9062
 H44  C04  C  CR15  0  -0.200  -7.3487   2.7116  -1.3583
 H44  H1   H  H     0   0.347   7.0866   3.0404   0.6078
 H44  H2   H  HCR5  0   0.305  11.4317  -0.5896   0.9251
 H44  H3   H  HCR5  0   0.275  11.6096   1.8676   0.0204
 H44  H4   H  HCR5  0   0.278   9.2425   2.8744  -0.4959
 H44  H5   H  HNH1  0   0.409   6.7786  -0.6039  -0.7579
 H44  H6   H  HCR6  0   0.263   5.1603  -1.9784  -1.3597
 H44  H7   H  HCR6  0   0.248   2.7867  -2.4357  -1.7048
 H44  H8   H  HCR6  0   0.245   1.8209   1.4508  -0.2192
 H44  H9   H  HCR6  0   0.285   4.1959   1.9281   0.1158
 H44  H10  H  HCH2  0   0.242   0.0994   0.0882  -1.3704
 H44  H11  H  HCH2  0   0.239   0.5106  -1.4958  -2.0116
 H44  H12  H  HCH2  0   0.196   0.6350  -2.3929   0.3300
 H44  H13  H  HCH2  0   0.223   0.1812  -0.8092   0.9426
 H44  H14  H  HNH1  0   0.342  -1.4861  -2.3328  -0.9012
 H44  H16  H  HCH2  0   0.216  -1.5058  -3.3773   1.2868
 H44  H17  H  HCH2  0   0.239  -1.7755  -1.7708   1.9380
 H44  H18  H  HCR6  0   0.250  -3.4398  -4.6956   1.1307
 H44  H19  H  HCR6  0   0.258  -5.8869  -4.9092   0.8466
 H44  H20  H  HCR6  0   0.266  -7.2674  -2.9191   0.3982
 H44  H21  H  HCR6  0   0.269  -3.7503  -0.4687   0.6043
 H44  H22  H  HNH1  0   0.406  -7.3906  -0.5788   0.4639
 H44  H23  H  H     0   0.341  -4.6020  -0.0886  -1.4532
 H44  H24  H  HCR5  0   0.303  -9.4477   3.9532   0.9488
 H44  H25  H  HCR5  0   0.273  -8.6639   4.4836  -1.4982
 H44  H26  H  HCR5  0   0.268  -6.8902   2.7286  -2.3362

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
 H44  C03  C02  aromatic  1.363  0.020  1.363
 H44  C03  C04  aromatic  1.417  0.020  1.417
 H44  C02  S01  aromatic  1.709  0.020  1.709
 H44  C04  C05  aromatic  1.366  0.020  1.366
 H44  S01  C05  aromatic  1.725  0.020  1.725
 H44  C05  C06  single    1.471  0.020  1.471
 H44  C06  N06  double    1.274  0.020  1.274
 H44  C06  N07  single    1.381  0.020  1.381
 H44  N07  C11  single    1.399  0.020  1.399
 H44  C11  C12  aromatic  1.396  0.020  1.396
 H44  C11  C16  aromatic  1.392  0.020  1.392
 H44  C12  C13  aromatic  1.384  0.020  1.384
 H44  C13  C14  aromatic  1.390  0.020  1.390
 H44  C16  C15  aromatic  1.392  0.020  1.392
 H44  C15  C14  aromatic  1.389  0.020  1.389
 H44  C15  C17  single    1.505  0.020  1.505
 H44  C17  N18  single    1.450  0.020  1.450
 H44  N18  C38  single    1.450  0.020  1.450
 H44  C38  C37  single    1.526  0.020  1.526
 H44  C37  C34  single    1.502  0.020  1.502
 H44  C34  C35  aromatic  1.394  0.020  1.394
 H44  C34  C33  aromatic  1.390  0.020  1.390
 H44  C35  C36  aromatic  1.382  0.020  1.382
 H44  C33  C32  aromatic  1.389  0.020  1.389
 H44  C36  C31  aromatic  1.399  0.020  1.399
 H44  C32  C31  aromatic  1.396  0.020  1.396
 H44  C31  N27  single    1.394  0.020  1.394
 H44  N26  C26  double    1.276  0.020  1.276
 H44  N27  C26  single    1.368  0.020  1.368
 H44  C26  C25  single    1.477  0.020  1.477
 H44  C25  C24  aromatic  1.366  0.020  1.366
 H44  C25  S21  aromatic  1.725  0.020  1.725
 H44  C24  C23  aromatic  1.418  0.020  1.418
 H44  S21  C22  aromatic  1.710  0.020  1.710
 H44  C23  C22  aromatic  1.362  0.020  1.362
 H44  N26  H1   single    0.890  0.020  1.040
 H44  C22  H2   single    0.930  0.020  1.080
 H44  C23  H3   single    0.930  0.020  1.080
 H44  C24  H4   single    0.930  0.020  1.080
 H44  N27  H5   single    0.860  0.020  1.020
 H44  C36  H6   single    0.930  0.020  1.080
 H44  C35  H7   single    0.930  0.020  1.080
 H44  C33  H8   single    0.930  0.020  1.080
 H44  C32  H9   single    0.930  0.020  1.080
 H44  C37  H10  single    0.970  0.020  1.090
 H44  C37  H11  single    0.970  0.020  1.090
 H44  C38  H12  single    0.970  0.020  1.090
 H44  C38  H13  single    0.970  0.020  1.090
 H44  N18  H14  single    0.890  0.020  1.040
 H44  C17  H16  single    0.970  0.020  1.090
 H44  C17  H17  single    0.970  0.020  1.090
 H44  C14  H18  single    0.930  0.020  1.080
 H44  C13  H19  single    0.930  0.020  1.080
 H44  C12  H20  single    0.930  0.020  1.080
 H44  C16  H21  single    0.930  0.020  1.080
 H44  N07  H22  single    0.890  0.020  1.040
 H44  N06  H23  single    0.890  0.020  1.040
 H44  C02  H24  single    0.930  0.020  1.080
 H44  C03  H25  single    0.930  0.020  1.080
 H44  C04  H26  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
 H44  H1   N26  C26  110.19  3.000
 H44  N27  C26  C25  113.56  3.000
 H44  C25  C26  N26  123.47  3.000
 H44  N27  C26  N26  122.96  3.000
 H44  C24  C25  S21  110.93  3.000
 H44  S21  C25  C26  122.43  3.000
 H44  C24  C25  C26  126.62  3.000
 H44  C22  S21  C25   91.96  3.000
 H44  H2   C22  C23  128.09  3.000
 H44  H2   C22  S21  120.16  3.000
 H44  C23  C22  S21  111.74  3.000
 H44  H3   C23  C24  123.97  3.000
 H44  H3   C23  C22  123.48  3.000
 H44  C24  C23  C22  112.55  3.000
 H44  H4   C24  C23  123.86  3.000
 H44  H4   C24  C25  123.31  3.000
 H44  C23  C24  C25  112.81  3.000
 H44  H5   N27  C31  113.87  3.000
 H44  H5   N27  C26  115.87  3.000
 H44  C31  N27  C26  129.89  3.000
 H44  C32  C31  C36  118.43  3.000
 H44  C32  C31  N27  124.90  3.000
 H44  C36  C31  N27  116.67  3.000
 H44  H6   C36  C35  119.48  3.000
 H44  H6   C36  C31  119.68  3.000
 H44  C35  C36  C31  120.84  3.000
 H44  H7   C35  C34  119.63  3.000
 H44  H7   C35  C36  119.02  3.000
 H44  C34  C35  C36  121.35  3.000
 H44  C37  C34  C33  121.51  3.000
 H44  C33  C34  C35  117.35  3.000
 H44  C37  C34  C35  121.11  3.000
 H44  H8   C33  C32  118.32  3.000
 H44  H8   C33  C34  119.41  3.000
 H44  C32  C33  C34  122.27  3.000
 H44  H9   C32  C33  120.17  3.000
 H44  H9   C32  C31  120.06  3.000
 H44  C33  C32  C31  119.76  3.000
 H44  H11  C37  H10  106.98  3.000
 H44  H11  C37  C38  109.11  3.000
 H44  H10  C37  C38  108.99  3.000
 H44  H11  C37  C34  109.68  3.000
 H44  H10  C37  C34  110.23  3.000
 H44  C38  C37  C34  111.74  3.000
 H44  H13  C38  H12  106.30  3.000
 H44  H13  C38  N18  108.30  3.000
 H44  H12  C38  N18  112.90  3.000
 H44  H13  C38  C37  109.10  3.000
 H44  H12  C38  C37  109.17  3.000
 H44  N18  C38  C37  110.91  3.000
 H44  H14  N18  C17  108.68  3.000
 H44  H14  N18  C38  109.07  3.000
 H44  C17  N18  C38  112.91  3.000
 H44  H17  C17  H16  106.11  3.000
 H44  H17  C17  C15  109.10  3.000
 H44  H16  C17  C15  109.41  3.000
 H44  H17  C17  N18  107.78  3.000
 H44  H16  C17  N18  113.22  3.000
 H44  C15  C17  N18  111.02  3.000
 H44  C16  C15  C14  119.42  3.000
 H44  C14  C15  C17  121.30  3.000
 H44  C16  C15  C17  119.28  3.000
 H44  H18  C14  C13  120.03  3.000
 H44  H18  C14  C15  119.94  3.000
 H44  C13  C14  C15  120.03  3.000
 H44  H19  C13  C12  119.50  3.000
 H44  H19  C13  C14  119.97  3.000
 H44  C12  C13  C14  120.53  3.000
 H44  H20  C12  C11  119.83  3.000
 H44  H20  C12  C13  120.29  3.000
 H44  C11  C12  C13  119.89  3.000
 H44  N07  C11  C16  121.60  3.000
 H44  C16  C11  C12  119.39  3.000
 H44  N07  C11  C12  118.95  3.000
 H44  H21  C16  C11  120.45  3.000
 H44  H21  C16  C15  118.80  3.000
 H44  C11  C16  C15  120.73  3.000
 H44  H22  N07  C06  115.86  3.000
 H44  H22  N07  C11  114.88  3.000
 H44  C06  N07  C11  125.83  3.000
 H44  C05  C06  N06  118.45  3.000
 H44  N06  C06  N07  128.01  3.000
 H44  C05  C06  N07  113.54  3.000
 H44  H23  N06  C06  112.20  3.000
 H44  C04  C05  S01  111.00  3.000
 H44  S01  C05  C06  122.01  3.000
 H44  C04  C05  C06  126.97  3.000
 H44  C02  S01  C05   91.90  3.000
 H44  H24  C02  C03  128.06  3.000
 H44  H24  C02  S01  120.15  3.000
 H44  C03  C02  S01  111.79  3.000
 H44  H25  C03  C04  124.08  3.000
 H44  H25  C03  C02  123.39  3.000
 H44  C04  C03  C02  112.53  3.000
 H44  H26  C04  C03  124.39  3.000
 H44  H26  C04  C05  122.84  3.000
 H44  C03  C04  C05  112.77  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
 H44  CONST_01  C22  C23  C24  C25     0.00   0.0  0
 H44  CONST_02  C23  C22  S21  C25     0.00   0.0  0
 H44  CONST_03  C23  C24  C25  S21     0.00   0.0  0
 H44  CONST_04  C24  C23  C22  S21     0.00   0.0  0
 H44  CONST_05  C24  C25  S21  C22     0.00   0.0  0
 H44  CONST_06  C34  C35  C36  C31     0.00   0.0  0
 H44  CONST_07  C34  C33  C32  C31     0.00   0.0  0
 H44  CONST_08  C33  C34  C35  C36     0.00   0.0  0
 H44  CONST_09  C33  C32  C31  C36     0.00   0.0  0
 H44  CONST_10  C32  C33  C34  C35     0.00   0.0  0
 H44  CONST_11  C32  C31  C36  C35     0.00   0.0  0
 H44  CONST_12  C12  C11  C16  C15     0.00   0.0  0
 H44  CONST_13  C12  C13  C14  C15     0.00   0.0  0
 H44  CONST_14  C11  C12  C13  C14     0.00   0.0  0
 H44  CONST_15  C11  C16  C15  C14     0.00   0.0  0
 H44  CONST_16  C16  C11  C12  C13     0.00   0.0  0
 H44  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 H44  CONST_18  C02  C03  C04  C05     0.00   0.0  0
 H44  CONST_19  C03  C02  S01  C05     0.00   0.0  0
 H44  CONST_20  C04  C03  C02  S01     0.00   0.0  0
 H44  CONST_21  C03  C04  C05  S01     0.00   0.0  0
 H44  CONST_22  C04  C05  S01  C02     0.00   0.0  0
 H44  CONST_23  C23  C24  C25  C26   180.00   0.0  0
 H44  CONST_24  C22  S21  C25  C26   180.00   0.0  0
 H44  CONST_25  C35  C36  C31  N27   180.00   0.0  0
 H44  CONST_26  C33  C32  C31  N27   180.00   0.0  0
 H44  CONST_27  C37  C34  C35  C36   180.00   0.0  0
 H44  CONST_28  C37  C34  C33  C32   180.00   0.0  0
 H44  CONST_29  C11  C16  C15  C17   180.00   0.0  0
 H44  CONST_30  C13  C14  C15  C17   180.00   0.0  0
 H44  CONST_31  N07  C11  C16  C15   180.00   0.0  0
 H44  CONST_32  N07  C11  C12  C13   180.00   0.0  0
 H44  CONST_33  C03  C04  C05  C06   180.00   0.0  0
 H44  CONST_34  C02  S01  C05  C06   180.00   0.0  0
 H44  CONST_35  H3   C23  C24  C25   180.00   0.0  0
 H44  CONST_36  H2   C22  S21  C25   180.00   0.0  0
 H44  CONST_37  H4   C24  C25  S21   180.00   0.0  0
 H44  CONST_38  H7   C35  C36  C31   180.00   0.0  0
 H44  CONST_39  H8   C33  C32  C31   180.00   0.0  0
 H44  CONST_40  H9   C32  C31  C36   180.00   0.0  0
 H44  CONST_41  H6   C36  C35  C34   180.00   0.0  0
 H44  CONST_42  H19  C13  C14  C15   180.00   0.0  0
 H44  CONST_43  H20  C12  C13  C14   180.00   0.0  0
 H44  CONST_44  H21  C16  C15  C14   180.00   0.0  0
 H44  CONST_45  H18  C14  C13  C12   180.00   0.0  0
 H44  CONST_46  H25  C03  C04  C05   180.00   0.0  0
 H44  CONST_47  H24  C02  S01  C05   180.00   0.0  0
 H44  CONST_48  H26  C04  C05  S01   180.00   0.0  0
 H44  CONST_49  C36  C31  N27  C26   180.00   0.0  0
 H44  CONST_50  C32  C31  N27  C26     0.00   0.0  0
 H44  CONST_51  C31  N27  C26  C25   180.00   0.0  0
 H44  CONST_53  C05  C06  N07  C11   180.00   0.0  0
 H44  CONST_55  H5   N27  C31  C36     0.00   0.0  0
 H44  CONST_57  C31  N27  C26  N26     0.00   0.0  0
 H44  CONST_58  N06  C06  N07  C11     0.00   0.0  0
 H44  CONST_59  H1   N26  C26  C25     0.00   0.0  0
 H44  CONST_60  H23  N06  C06  C05   180.00   0.0  0
 H44  Var_01    C24  C25  C26  N26   -35.22  30.0  2
 H44  Var_02    C38  C37  C34  C35    87.92  30.0  2
 H44  Var_03    C16  C15  C17  N18   -56.95  30.0  1
 H44  Var_04    C04  C05  C06  N07  -155.57  30.0  2
 H44  Var_05    N18  C38  C37  C34   178.94  30.0  1
 H44  Var_06    C15  C17  N18  C38   176.19  30.0  1
 H44  Var_07    C17  N18  C38  C37   178.48  30.0  1

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
 H44  plan-1  C26  0.020
 H44  plan-1  C25  0.020
 H44  plan-1  S21  0.020
 H44  plan-1  C22  0.020
 H44  plan-1  C23  0.020
 H44  plan-1  C24  0.020
 H44  plan-1  H2   0.020
 H44  plan-1  H3   0.020
 H44  plan-1  H4   0.020
 H44  plan-2  C06  0.020
 H44  plan-2  C05  0.020
 H44  plan-2  S01  0.020
 H44  plan-2  C02  0.020
 H44  plan-2  C03  0.020
 H44  plan-2  C04  0.020
 H44  plan-2  H24  0.020
 H44  plan-2  H25  0.020
 H44  plan-2  H26  0.020
 H44  plan-3  N27  0.020
 H44  plan-3  C31  0.020
 H44  plan-3  C36  0.020
 H44  plan-3  C35  0.020
 H44  plan-3  C34  0.020
 H44  plan-3  C33  0.020
 H44  plan-3  C32  0.020
 H44  plan-3  C37  0.020
 H44  plan-3  H6   0.020
 H44  plan-3  H7   0.020
 H44  plan-3  H8   0.020
 H44  plan-3  H9   0.020
 H44  plan-4  C17  0.020
 H44  plan-4  C15  0.020
 H44  plan-4  C14  0.020
 H44  plan-4  C13  0.020
 H44  plan-4  C12  0.020
 H44  plan-4  C11  0.020
 H44  plan-4  C16  0.020
 H44  plan-4  N07  0.020
 H44  plan-4  H18  0.020
 H44  plan-4  H19  0.020
 H44  plan-4  H20  0.020
 H44  plan-4  H21  0.020
 H44  plan-5  N26  0.020
 H44  plan-5  C26  0.020
 H44  plan-5  C25  0.020
 H44  plan-5  N27  0.020
 H44  plan-5  C31  0.020
 H44  plan-5  H1   0.020
 H44  plan-5  H5   0.020
 H44  plan-6  C11  0.020
 H44  plan-6  N07  0.020
 H44  plan-6  C06  0.020
 H44  plan-6  N06  0.020
 H44  plan-6  C05  0.020
 H44  plan-6  H22  0.020
 H44  plan-6  H23  0.020

