# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:24:55 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-(3-{2-[(3-{[(Z)-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(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)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
 H45  H45  N-(3-{2-[(3-{[(Z)-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_H45
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
 H45  N26  N  N     0  -0.621  -7.4614  -0.1194  -1.4321
 H45  C26  C  C     0   0.368  -6.7083   0.4847  -0.6023
 H45  C25  C  CR5   0  -0.242  -7.1331   1.7995  -0.0985
 H45  S21  S  S2    0   0.237  -6.6286   2.3975   1.4387
 H45  C22  C  CR15  0  -0.460  -7.5313   3.8348   1.2390
 H45  C23  C  CR15  0  -0.176  -8.1974   3.8531   0.0495
 H45  C24  C  CR15  0  -0.200  -7.9718   2.6828  -0.7165
 H45  N27  N  NH1   0  -0.763  -5.5053   0.0542  -0.0762
 H45  C31  C  CR6   0   0.375  -4.9358  -1.2074  -0.2844
 H45  C36  C  CR16  0  -0.390  -3.5726  -1.2968  -0.5538
 H45  C35  C  CR6   0   0.139  -2.9474  -2.5292  -0.7138
 H45  C34  C  CR16  0  -0.330  -3.7140  -3.6870  -0.6226
 H45  C33  C  CR16  0  -0.234  -5.0739  -3.6044  -0.3557
 H45  C32  C  CR16  0  -0.340  -5.6902  -2.3762  -0.1750
 H45  C37  C  CH2   0  -0.530  -1.4639  -2.5936  -0.9436
 H45  C38  C  CH2   0  -0.249  -0.6932  -2.4258   0.3637
 H45  N18  N  NH1   0  -0.590   0.7374  -2.4495   0.1310
 H45  C17  C  CH2   0  -0.339   1.4995  -2.3080   1.3610
 H45  C15  C  CR6   0   0.119   2.9754  -2.3363   1.0729
 H45  C14  C  CR16  0  -0.328   3.7043  -3.5159   1.1970
 H45  C13  C  CR16  0  -0.232   5.0545  -3.5230   0.8815
 H45  C12  C  CR16  0  -0.332   5.7034  -2.3761   0.4453
 H45  C11  C  CR6   0   0.396   4.9824  -1.1849   0.3272
 H45  C16  C  CR16  0  -0.410   3.6184  -1.1890   0.6340
 H45  N07  N  NH1   0  -0.755   5.5298   0.0372  -0.0547
 H45  C06  C  C     0   0.420   6.7944   0.3361  -0.4862
 H45  N06  N  N     0  -0.634   7.6649  -0.5580  -0.7491
 H45  C05  C  CR5   0  -0.296   7.0449   1.7853  -0.6197
 H45  S01  S  S2    0   0.241   6.3932   2.9385   0.4854
 H45  C02  C  CR15  0  -0.457   7.1619   4.2339  -0.3227
 H45  C03  C  CR15  0  -0.176   7.8900   3.8027  -1.3905
 H45  C04  C  CR15  0  -0.206   7.8250   2.3968  -1.5599
 H45  H1   H  H     0   0.342  -7.0445  -0.9809  -1.7717
 H45  H2   H  HCR5  0   0.303  -7.5291   4.5878   2.0118
 H45  H3   H  HCR5  0   0.272  -8.8244   4.6731  -0.2689
 H45  H4   H  HCR5  0   0.268  -8.3993   2.4988  -1.6913
 H45  H5   H  HNH1  0   0.406  -4.8457   0.7821   0.1574
 H45  H6   H  HCR6  0   0.259  -2.9884  -0.3863  -0.6400
 H45  H7   H  HCR6  0   0.248  -3.2467  -4.6548  -0.7580
 H45  H8   H  HCR6  0   0.259  -5.6635  -4.5081  -0.2727
 H45  H9   H  HCR6  0   0.278  -6.7430  -2.3341   0.0700
 H45  H10  H  HCH2  0   0.245  -1.2025  -3.5529  -1.3981
 H45  H11  H  HCH2  0   0.245  -1.1529  -1.8131  -1.6422
 H45  H12  H  HCH2  0   0.224  -0.9503  -1.4601   0.8098
 H45  H13  H  HCH2  0   0.199  -1.0240  -3.1941   1.0807
 H45  H14  H  HNH1  0   0.343   0.9860  -3.3333  -0.2998
 H45  H16  H  HCH2  0   0.236   1.2318  -1.3501   1.8154
 H45  H17  H  HCH2  0   0.212   1.2575  -3.0844   2.1024
 H45  H18  H  HCR6  0   0.246   3.2185  -4.4210   1.5410
 H45  H19  H  HCR6  0   0.253   5.6236  -4.4395   0.9740
 H45  H20  H  HCR6  0   0.285   6.7519  -2.4041   0.1986
 H45  H21  H  HCR6  0   0.257   3.0488  -0.2697   0.5417
 H45  H22  H  HNH1  0   0.410   4.8621   0.7912  -0.0934
 H45  H23  H  H     0   0.346   8.5517  -0.1281  -0.9847
 H45  H24  H  HCR5  0   0.305   7.0424   5.2439   0.0378
 H45  H25  H  HCR5  0   0.275   8.4507   4.4632  -2.0355
 H45  H26  H  HCR5  0   0.278   8.3185   1.8623  -2.3595

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
 H45  C22  S21  aromatic  1.709  0.020  1.709
 H45  C22  C23  aromatic  1.363  0.020  1.363
 H45  S21  C25  aromatic  1.725  0.020  1.725
 H45  C23  C24  aromatic  1.417  0.020  1.417
 H45  C25  C24  aromatic  1.366  0.020  1.366
 H45  C25  C26  single    1.471  0.020  1.471
 H45  N27  C26  single    1.382  0.020  1.382
 H45  N27  C31  single    1.400  0.020  1.400
 H45  C26  N26  double    1.273  0.020  1.273
 H45  C31  C36  aromatic  1.392  0.020  1.392
 H45  C31  C32  aromatic  1.395  0.020  1.395
 H45  C36  C35  aromatic  1.391  0.020  1.391
 H45  C32  C33  aromatic  1.386  0.020  1.386
 H45  C33  C34  aromatic  1.388  0.020  1.388
 H45  C35  C34  aromatic  1.392  0.020  1.392
 H45  C35  C37  single    1.503  0.020  1.503
 H45  C37  C38  single    1.527  0.020  1.527
 H45  C38  N18  single    1.450  0.020  1.450
 H45  N18  C17  single    1.454  0.020  1.454
 H45  C17  C15  single    1.504  0.020  1.504
 H45  C15  C16  aromatic  1.386  0.020  1.386
 H45  C15  C14  aromatic  1.392  0.020  1.392
 H45  C16  C11  aromatic  1.398  0.020  1.398
 H45  C14  C13  aromatic  1.387  0.020  1.387
 H45  C11  N07  single    1.393  0.020  1.393
 H45  C11  C12  aromatic  1.397  0.020  1.397
 H45  N07  C06  single    1.369  0.020  1.369
 H45  C13  C12  aromatic  1.388  0.020  1.388
 H45  N06  C06  double    1.275  0.020  1.275
 H45  C06  C05  single    1.477  0.020  1.477
 H45  C05  S01  aromatic  1.725  0.020  1.725
 H45  C05  C04  aromatic  1.366  0.020  1.366
 H45  S01  C02  aromatic  1.709  0.020  1.709
 H45  C04  C03  aromatic  1.418  0.020  1.418
 H45  C02  C03  aromatic  1.362  0.020  1.362
 H45  N26  H1   single    0.890  0.020  1.040
 H45  C22  H2   single    0.930  0.020  1.080
 H45  C23  H3   single    0.930  0.020  1.080
 H45  C24  H4   single    0.930  0.020  1.080
 H45  N27  H5   single    0.890  0.020  1.040
 H45  C36  H6   single    0.930  0.020  1.080
 H45  C34  H7   single    0.930  0.020  1.080
 H45  C33  H8   single    0.930  0.020  1.080
 H45  C32  H9   single    0.930  0.020  1.080
 H45  C37  H10  single    0.970  0.020  1.090
 H45  C37  H11  single    0.970  0.020  1.090
 H45  C38  H12  single    0.970  0.020  1.090
 H45  C38  H13  single    0.970  0.020  1.090
 H45  N18  H14  single    0.890  0.020  1.040
 H45  C17  H16  single    0.970  0.020  1.090
 H45  C17  H17  single    0.970  0.020  1.090
 H45  C14  H18  single    0.930  0.020  1.080
 H45  C13  H19  single    0.930  0.020  1.080
 H45  C12  H20  single    0.930  0.020  1.080
 H45  C16  H21  single    0.930  0.020  1.080
 H45  N07  H22  single    0.860  0.020  1.020
 H45  N06  H23  single    0.890  0.020  1.040
 H45  C02  H24  single    0.930  0.020  1.080
 H45  C03  H25  single    0.930  0.020  1.080
 H45  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
 H45  H1   N26  C26  112.19  3.000
 H45  N27  C26  C25  113.55  3.000
 H45  N27  C26  N26  127.98  3.000
 H45  C25  C26  N26  118.46  3.000
 H45  C24  C25  S21  111.02  3.000
 H45  C24  C25  C26  126.91  3.000
 H45  S21  C25  C26  122.05  3.000
 H45  C22  S21  C25   91.89  3.000
 H45  H2   C22  C23  128.06  3.000
 H45  H2   C22  S21  120.14  3.000
 H45  C23  C22  S21  111.80  3.000
 H45  H3   C23  C24  124.07  3.000
 H45  H3   C23  C22  123.42  3.000
 H45  C24  C23  C22  112.51  3.000
 H45  H4   C24  C23  124.44  3.000
 H45  H4   C24  C25  122.77  3.000
 H45  C23  C24  C25  112.79  3.000
 H45  H5   N27  C31  114.73  3.000
 H45  H5   N27  C26  115.61  3.000
 H45  C31  N27  C26  125.34  3.000
 H45  C32  C31  C36  119.38  3.000
 H45  C32  C31  N27  121.55  3.000
 H45  C36  C31  N27  119.02  3.000
 H45  H6   C36  C35  119.48  3.000
 H45  H6   C36  C31  119.24  3.000
 H45  C35  C36  C31  121.27  3.000
 H45  C37  C35  C34  121.22  3.000
 H45  C37  C35  C36  119.95  3.000
 H45  C34  C35  C36  118.81  3.000
 H45  H7   C34  C33  119.98  3.000
 H45  H7   C34  C35  119.84  3.000
 H45  C33  C34  C35  120.18  3.000
 H45  H8   C33  C32  119.19  3.000
 H45  H8   C33  C34  119.91  3.000
 H45  C32  C33  C34  120.89  3.000
 H45  H9   C32  C33  119.79  3.000
 H45  H9   C32  C31  120.75  3.000
 H45  C33  C32  C31  119.45  3.000
 H45  H11  C37  H10  107.04  3.000
 H45  H11  C37  C38  108.99  3.000
 H45  H10  C37  C38  109.37  3.000
 H45  H11  C37  C35  110.37  3.000
 H45  H10  C37  C35  109.71  3.000
 H45  C38  C37  C35  111.26  3.000
 H45  H13  C38  H12  106.24  3.000
 H45  H13  C38  N18  112.92  3.000
 H45  H12  C38  N18  108.16  3.000
 H45  H13  C38  C37  109.21  3.000
 H45  H12  C38  C37  109.11  3.000
 H45  N18  C38  C37  111.03  3.000
 H45  H14  N18  C17  108.40  3.000
 H45  H14  N18  C38  108.93  3.000
 H45  C17  N18  C38  112.33  3.000
 H45  H17  C17  H16  106.52  3.000
 H45  H17  C17  C15  109.37  3.000
 H45  H16  C17  C15  109.65  3.000
 H45  H17  C17  N18  112.71  3.000
 H45  H16  C17  N18  107.96  3.000
 H45  C15  C17  N18  110.51  3.000
 H45  C16  C15  C14  119.12  3.000
 H45  C14  C15  C17  120.84  3.000
 H45  C16  C15  C17  120.01  3.000
 H45  H18  C14  C13  120.31  3.000
 H45  H18  C14  C15  120.10  3.000
 H45  C13  C14  C15  119.59  3.000
 H45  H19  C13  C12  118.72  3.000
 H45  H19  C13  C14  119.78  3.000
 H45  C12  C13  C14  121.50  3.000
 H45  H20  C12  C11  120.33  3.000
 H45  H20  C12  C13  120.36  3.000
 H45  C11  C12  C13  119.32  3.000
 H45  N07  C11  C16  116.50  3.000
 H45  N07  C11  C12  124.64  3.000
 H45  C16  C11  C12  118.84  3.000
 H45  H21  C16  C11  119.40  3.000
 H45  H21  C16  C15  118.98  3.000
 H45  C11  C16  C15  121.62  3.000
 H45  H22  N07  C06  115.88  3.000
 H45  H22  N07  C11  114.00  3.000
 H45  C06  N07  C11  129.87  3.000
 H45  C05  C06  N06  123.61  3.000
 H45  C05  C06  N07  113.54  3.000
 H45  N06  C06  N07  122.85  3.000
 H45  H23  N06  C06  110.35  3.000
 H45  C04  C05  S01  110.94  3.000
 H45  C04  C05  C06  126.75  3.000
 H45  S01  C05  C06  122.28  3.000
 H45  C02  S01  C05   91.94  3.000
 H45  H24  C02  C03  128.12  3.000
 H45  H24  C02  S01  120.10  3.000
 H45  C03  C02  S01  111.77  3.000
 H45  H25  C03  C04  123.98  3.000
 H45  H25  C03  C02  123.50  3.000
 H45  C04  C03  C02  112.53  3.000
 H45  H26  C04  C03  123.91  3.000
 H45  H26  C04  C05  123.26  3.000
 H45  C03  C04  C05  112.82  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
 H45  CONST_01  C23  C22  S21  C25     0.00   0.0  0
 H45  CONST_02  C22  C23  C24  C25     0.00   0.0  0
 H45  CONST_03  C24  C23  C22  S21     0.00   0.0  0
 H45  CONST_04  C23  C24  C25  S21     0.00   0.0  0
 H45  CONST_05  C24  C25  S21  C22     0.00   0.0  0
 H45  CONST_06  C34  C35  C36  C31     0.00   0.0  0
 H45  CONST_07  C34  C33  C32  C31     0.00   0.0  0
 H45  CONST_08  C33  C32  C31  C36     0.00   0.0  0
 H45  CONST_09  C33  C34  C35  C36     0.00   0.0  0
 H45  CONST_10  C32  C31  C36  C35     0.00   0.0  0
 H45  CONST_11  C32  C33  C34  C35     0.00   0.0  0
 H45  CONST_12  C12  C11  C16  C15     0.00   0.0  0
 H45  CONST_13  C12  C13  C14  C15     0.00   0.0  0
 H45  CONST_14  C11  C16  C15  C14     0.00   0.0  0
 H45  CONST_15  C11  C12  C13  C14     0.00   0.0  0
 H45  CONST_16  C16  C15  C14  C13     0.00   0.0  0
 H45  CONST_17  C16  C11  C12  C13     0.00   0.0  0
 H45  CONST_18  C03  C02  S01  C05     0.00   0.0  0
 H45  CONST_19  C02  C03  C04  C05     0.00   0.0  0
 H45  CONST_20  C03  C04  C05  S01     0.00   0.0  0
 H45  CONST_21  C04  C03  C02  S01     0.00   0.0  0
 H45  CONST_22  C04  C05  S01  C02     0.00   0.0  0
 H45  CONST_23  C22  S21  C25  C26   180.00   0.0  0
 H45  CONST_24  C23  C24  C25  C26   180.00   0.0  0
 H45  CONST_25  C35  C36  C31  N27   180.00   0.0  0
 H45  CONST_26  C33  C32  C31  N27   180.00   0.0  0
 H45  CONST_27  C37  C35  C36  C31   180.00   0.0  0
 H45  CONST_28  C37  C35  C34  C33   180.00   0.0  0
 H45  CONST_29  C11  C16  C15  C17   180.00   0.0  0
 H45  CONST_30  C13  C14  C15  C17   180.00   0.0  0
 H45  CONST_31  N07  C11  C16  C15   180.00   0.0  0
 H45  CONST_32  N07  C11  C12  C13   180.00   0.0  0
 H45  CONST_33  C02  S01  C05  C06   180.00   0.0  0
 H45  CONST_34  C03  C04  C05  C06   180.00   0.0  0
 H45  CONST_35  H2   C22  S21  C25   180.00   0.0  0
 H45  CONST_36  H3   C23  C24  C25   180.00   0.0  0
 H45  CONST_37  H4   C24  C25  S21   180.00   0.0  0
 H45  CONST_38  H8   C33  C32  C31   180.00   0.0  0
 H45  CONST_39  H9   C32  C31  C36   180.00   0.0  0
 H45  CONST_40  H7   C34  C35  C36   180.00   0.0  0
 H45  CONST_41  H6   C36  C35  C34   180.00   0.0  0
 H45  CONST_42  H19  C13  C14  C15   180.00   0.0  0
 H45  CONST_43  H21  C16  C15  C14   180.00   0.0  0
 H45  CONST_44  H20  C12  C13  C14   180.00   0.0  0
 H45  CONST_45  H18  C14  C13  C12   180.00   0.0  0
 H45  CONST_46  H24  C02  S01  C05   180.00   0.0  0
 H45  CONST_47  H25  C03  C04  C05   180.00   0.0  0
 H45  CONST_48  H26  C04  C05  S01   180.00   0.0  0
 H45  CONST_51  C31  N27  C26  C25   180.00   0.0  0
 H45  CONST_52  C06  N07  C11  C12     0.00   0.0  0
 H45  CONST_53  C05  C06  N07  C11   180.00   0.0  0
 H45  CONST_54  C06  N07  C11  C16   180.00   0.0  0
 H45  CONST_56  H22  N07  C11  C12   180.00   0.0  0
 H45  CONST_57  C31  N27  C26  N26     0.00   0.0  0
 H45  CONST_58  N06  C06  N07  C11     0.00   0.0  0
 H45  CONST_59  H1   N26  C26  C25   180.00   0.0  0
 H45  CONST_60  H23  N06  C06  C05     0.00   0.0  0
 H45  Var_01    S21  C25  C26  N26   153.28  30.0  3
 H45  Var_02    C38  C37  C35  C36    79.30  30.0  2
 H45  Var_03    C16  C15  C17  N18    81.53  30.0  2
 H45  Var_04    S01  C05  C06  N07    37.11  30.0  2
 H45  Var_05    N18  C38  C37  C35  -178.33  30.0  3
 H45  Var_06    C15  C17  N18  C38  -179.94  30.0  3
 H45  Var_07    C17  N18  C38  C37  -179.30  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
 H45  plan-1  C26  0.020
 H45  plan-1  C25  0.020
 H45  plan-1  S21  0.020
 H45  plan-1  C22  0.020
 H45  plan-1  C23  0.020
 H45  plan-1  C24  0.020
 H45  plan-1  H2   0.020
 H45  plan-1  H3   0.020
 H45  plan-1  H4   0.020
 H45  plan-2  C06  0.020
 H45  plan-2  C05  0.020
 H45  plan-2  S01  0.020
 H45  plan-2  C02  0.020
 H45  plan-2  C03  0.020
 H45  plan-2  C04  0.020
 H45  plan-2  H24  0.020
 H45  plan-2  H25  0.020
 H45  plan-2  H26  0.020
 H45  plan-3  N27  0.020
 H45  plan-3  C31  0.020
 H45  plan-3  C36  0.020
 H45  plan-3  C35  0.020
 H45  plan-3  C34  0.020
 H45  plan-3  C33  0.020
 H45  plan-3  C32  0.020
 H45  plan-3  C37  0.020
 H45  plan-3  H6   0.020
 H45  plan-3  H7   0.020
 H45  plan-3  H8   0.020
 H45  plan-3  H9   0.020
 H45  plan-4  C17  0.020
 H45  plan-4  C15  0.020
 H45  plan-4  C14  0.020
 H45  plan-4  C13  0.020
 H45  plan-4  C12  0.020
 H45  plan-4  C11  0.020
 H45  plan-4  C16  0.020
 H45  plan-4  N07  0.020
 H45  plan-4  H18  0.020
 H45  plan-4  H19  0.020
 H45  plan-4  H20  0.020
 H45  plan-4  H21  0.020
 H45  plan-5  N26  0.020
 H45  plan-5  C26  0.020
 H45  plan-5  C25  0.020
 H45  plan-5  N27  0.020
 H45  plan-5  C31  0.020
 H45  plan-5  H1   0.020
 H45  plan-5  H5   0.020
 H45  plan-6  C11  0.020
 H45  plan-6  N07  0.020
 H45  plan-6  C06  0.020
 H45  plan-6  N06  0.020
 H45  plan-6  C05  0.020
 H45  plan-6  H22  0.020
 H45  plan-6  H23  0.020

