# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:09:58 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C(Nc1cccc(OCCOc2cccc(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
 H36  H36  N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide  ligand  54  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 PERFECT
;

data_comp_H36
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
 H36  N28  N  N     0  -0.634   6.9793  -0.1205  -1.1565
 H36  C26  C  C     0   0.424   6.0867   0.4501  -0.4466
 H36  C25  C  CR5   0  -0.296   6.2506   1.7936   0.1448
 H36  S21  S  S2    0   0.241   4.9379   2.9027   0.3003
 H36  C22  C  CR15  0  -0.457   5.9527   4.0997   0.9770
 H36  C23  C  CR15  0  -0.175   7.2426   3.6725   1.0747
 H36  C24  C  CR15  0  -0.206   7.4145   2.3500   0.5949
 H36  N27  N  NH1   0  -0.758   4.8814  -0.1328  -0.1562
 H36  C31  C  CR6   0   0.399   4.3148  -1.3068  -0.6431
 H36  C36  C  CR16  0  -0.474   3.0595  -1.6404  -0.1339
 H36  C32  C  CR16  0  -0.341   4.9058  -2.1371  -1.6015
 H36  C33  C  CR16  0  -0.230   4.2176  -3.2630  -2.0239
 H36  C34  C  CR16  0  -0.401   2.9676  -3.6054  -1.5272
 H36  C35  C  CR6   0   0.407   2.3883  -2.7783  -0.5670
 H36  O37  O  O2    0  -0.475   1.1851  -2.9975   0.0002
 H36  C38  C  CH2   0  -0.211   0.3927  -4.0681  -0.4733
 H36  C18  C  CH2   0  -0.214  -0.9203  -4.0422   0.2612
 H36  O17  O  O2    0  -0.472  -1.5858  -2.8367  -0.0614
 H36  C15  C  CR6   0   0.407  -2.7656  -2.5669   0.5278
 H36  C14  C  CR16  0  -0.401  -3.4354  -3.4400   1.3806
 H36  C13  C  CR16  0  -0.230  -4.6453  -3.0364   1.9339
 H36  C12  C  CR16  0  -0.357  -5.2028  -1.8064   1.6404
 H36  C16  C  CR16  0  -0.437  -3.3048  -1.3127   0.2401
 H36  C11  C  CR6   0   0.385  -4.5278  -0.9347   0.7821
 H36  N07  N  NH1   0  -0.767  -5.0760   0.3254   0.5352
 H36  C06  C  C     0   0.373  -5.0773   0.9912  -0.6761
 H36  N08  N  N     0  -0.619  -4.7099   0.5507  -1.8123
 H36  C05  C  CR5   0  -0.243  -5.5624   2.3768  -0.5844
 H36  S01  S  S2    0   0.237  -5.4738   3.2836   0.8805
 H36  C02  C  CR15  0  -0.459  -6.1687   4.6575   0.1392
 H36  C03  C  CR15  0  -0.176  -6.4464   4.4356  -1.1771
 H36  C04  C  CR15  0  -0.199  -6.0961   3.1275  -1.5930
 H36  H1   H  H     0   0.348   7.7628   0.5047  -1.3041
 H36  H2   H  HCR5  0   0.306   5.5460   5.0587   1.2588
 H36  H3   H  HCR5  0   0.275   8.0424   4.2779   1.4756
 H36  H4   H  HCR5  0   0.278   8.3604   1.8262   0.6006
 H36  H5   H  HNH1  0   0.411   4.3403   0.3112   0.5690
 H36  H6   H  HCR6  0   0.270   2.5858  -1.0041   0.6060
 H36  H7   H  HCR6  0   0.285   5.8803  -1.9088  -1.9982
 H36  H8   H  HCR6  0   0.258   4.6762  -3.9032  -2.7667
 H36  H9   H  HCR6  0   0.278   2.4744  -4.4973  -1.8873
 H36  H10  H  HCH2  0   0.239   0.2280  -3.9870  -1.5535
 H36  H11  H  HCH2  0   0.242   0.8706  -5.0344  -0.2795
 H36  H12  H  HCH2  0   0.242  -1.5040  -4.9137  -0.0542
 H36  H13  H  HCH2  0   0.240  -0.7555  -4.1210   1.3414
 H36  H14  H  HCR6  0   0.280  -3.0419  -4.4170   1.6239
 H36  H15  H  HCR6  0   0.265  -5.1671  -3.7089   2.6019
 H36  H16  H  HCR6  0   0.266  -6.1546  -1.5199   2.0698
 H36  H17  H  HCR6  0   0.283  -2.7387  -0.6361  -0.3872
 H36  H18  H  HNH1  0   0.408  -5.7834   0.6140   1.1946
 H36  H19  H  H     0   0.343  -4.4659  -0.4343  -1.7816
 H36  H20  H  HCR5  0   0.303  -6.3294   5.5594   0.7098
 H36  H21  H  HCR5  0   0.273  -6.8874   5.1788  -1.8254
 H36  H22  H  HCR5  0   0.268  -6.2401   2.7477  -2.5942

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
 H36  C03  C02  aromatic  1.363  0.020  1.363
 H36  C03  C04  aromatic  1.417  0.020  1.417
 H36  C02  S01  aromatic  1.709  0.020  1.709
 H36  C04  C05  aromatic  1.366  0.020  1.366
 H36  S01  C05  aromatic  1.725  0.020  1.725
 H36  C05  C06  single    1.471  0.020  1.471
 H36  C34  C33  aromatic  1.388  0.020  1.388
 H36  C34  C35  aromatic  1.393  0.020  1.393
 H36  C33  C32  aromatic  1.386  0.020  1.386
 H36  C06  N08  double    1.273  0.020  1.273
 H36  C06  N07  single    1.382  0.020  1.382
 H36  C12  C11  aromatic  1.397  0.020  1.397
 H36  C12  C13  aromatic  1.382  0.020  1.382
 H36  N07  C11  single    1.396  0.020  1.396
 H36  C11  C16  aromatic  1.390  0.020  1.390
 H36  C13  C14  aromatic  1.390  0.020  1.390
 H36  C16  C15  aromatic  1.395  0.020  1.395
 H36  O37  C35  single    1.348  0.020  1.348
 H36  O37  C38  single    1.414  0.020  1.414
 H36  C35  C36  aromatic  1.390  0.020  1.390
 H36  C14  C15  aromatic  1.392  0.020  1.392
 H36  C15  O17  single    1.346  0.020  1.346
 H36  C32  C31  aromatic  1.399  0.020  1.399
 H36  O17  C18  single    1.414  0.020  1.414
 H36  C18  C38  single    1.505  0.020  1.505
 H36  C36  C31  aromatic  1.395  0.020  1.395
 H36  C31  N27  single    1.392  0.020  1.392
 H36  N27  C26  single    1.370  0.020  1.370
 H36  N28  C26  double    1.275  0.020  1.275
 H36  C26  C25  single    1.477  0.020  1.477
 H36  C25  S21  aromatic  1.726  0.020  1.726
 H36  C25  C24  aromatic  1.366  0.020  1.366
 H36  S21  C22  aromatic  1.709  0.020  1.709
 H36  C24  C23  aromatic  1.417  0.020  1.417
 H36  C22  C23  aromatic  1.362  0.020  1.362
 H36  N28  H1   single    0.890  0.020  1.040
 H36  C22  H2   single    0.930  0.020  1.080
 H36  C23  H3   single    0.930  0.020  1.080
 H36  C24  H4   single    0.930  0.020  1.080
 H36  N27  H5   single    0.860  0.020  1.020
 H36  C36  H6   single    0.930  0.020  1.080
 H36  C32  H7   single    0.930  0.020  1.080
 H36  C33  H8   single    0.930  0.020  1.080
 H36  C34  H9   single    0.930  0.020  1.080
 H36  C38  H10  single    0.970  0.020  1.090
 H36  C38  H11  single    0.970  0.020  1.090
 H36  C18  H12  single    0.970  0.020  1.090
 H36  C18  H13  single    0.970  0.020  1.090
 H36  C14  H14  single    0.930  0.020  1.080
 H36  C13  H15  single    0.930  0.020  1.080
 H36  C12  H16  single    0.930  0.020  1.080
 H36  C16  H17  single    0.930  0.020  1.080
 H36  N07  H18  single    0.890  0.020  1.040
 H36  N08  H19  single    0.890  0.020  1.040
 H36  C02  H20  single    0.930  0.020  1.080
 H36  C03  H21  single    0.930  0.020  1.080
 H36  C04  H22  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
 H36  H1   N28  C26  110.26  3.000
 H36  N27  C26  C25  113.57  3.000
 H36  C25  C26  N28  123.52  3.000
 H36  N27  C26  N28  122.91  3.000
 H36  C24  C25  S21  110.89  3.000
 H36  C24  C25  C26  126.65  3.000
 H36  S21  C25  C26  122.43  3.000
 H36  C22  S21  C25   91.96  3.000
 H36  H2   C22  C23  128.08  3.000
 H36  H2   C22  S21  120.14  3.000
 H36  C23  C22  S21  111.78  3.000
 H36  H3   C23  C24  123.97  3.000
 H36  H3   C23  C22  123.50  3.000
 H36  C24  C23  C22  112.53  3.000
 H36  H4   C24  C23  123.81  3.000
 H36  H4   C24  C25  123.34  3.000
 H36  C23  C24  C25  112.84  3.000
 H36  H5   N27  C31  113.88  3.000
 H36  H5   N27  C26  115.94  3.000
 H36  C31  N27  C26  130.02  3.000
 H36  C32  C31  C36  119.23  3.000
 H36  C36  C31  N27  116.13  3.000
 H36  C32  C31  N27  124.64  3.000
 H36  H6   C36  C35  118.79  3.000
 H36  H6   C36  C31  120.11  3.000
 H36  C35  C36  C31  121.09  3.000
 H36  H7   C32  C33  120.63  3.000
 H36  H7   C32  C31  120.60  3.000
 H36  C33  C32  C31  118.77  3.000
 H36  H8   C33  C34  118.76  3.000
 H36  H8   C33  C32  118.64  3.000
 H36  C34  C33  C32  122.59  3.000
 H36  H9   C34  C35  121.98  3.000
 H36  H9   C34  C33  119.68  3.000
 H36  C35  C34  C33  118.33  3.000
 H36  O37  C35  C34  124.36  3.000
 H36  O37  C35  C36  115.66  3.000
 H36  C34  C35  C36  119.98  3.000
 H36  C38  O37  C35  118.85  3.000
 H36  H11  C38  H10  107.78  3.000
 H36  H11  C38  C18  108.03  3.000
 H36  H10  C38  C18  110.41  3.000
 H36  H11  C38  O37  111.37  3.000
 H36  H10  C38  O37  111.00  3.000
 H36  C18  C38  O37  108.22  3.000
 H36  H13  C18  H12  107.87  3.000
 H36  H13  C18  O17  110.92  3.000
 H36  H12  C18  O17  111.21  3.000
 H36  H13  C18  C38  110.41  3.000
 H36  H12  C18  C38  108.11  3.000
 H36  O17  C18  C38  108.29  3.000
 H36  C15  O17  C18  118.90  3.000
 H36  C16  C15  C14  120.28  3.000
 H36  C14  C15  O17  124.34  3.000
 H36  C16  C15  O17  115.38  3.000
 H36  H14  C14  C13  119.32  3.000
 H36  H14  C14  C15  121.98  3.000
 H36  C13  C14  C15  118.71  3.000
 H36  H15  C13  C12  119.33  3.000
 H36  H15  C13  C14  119.01  3.000
 H36  C12  C13  C14  121.66  3.000
 H36  H16  C12  C11  120.21  3.000
 H36  H16  C12  C13  120.39  3.000
 H36  C11  C12  C13  119.40  3.000
 H36  H17  C16  C11  121.07  3.000
 H36  H17  C16  C15  118.64  3.000
 H36  C11  C16  C15  120.27  3.000
 H36  N07  C11  C16  121.46  3.000
 H36  C16  C11  C12  119.66  3.000
 H36  N07  C11  C12  118.82  3.000
 H36  H18  N07  C06  115.73  3.000
 H36  H18  N07  C11  114.70  3.000
 H36  C06  N07  C11  126.16  3.000
 H36  C05  C06  N08  118.48  3.000
 H36  N08  C06  N07  127.98  3.000
 H36  C05  C06  N07  113.54  3.000
 H36  H19  N08  C06  112.22  3.000
 H36  C04  C05  S01  110.99  3.000
 H36  S01  C05  C06  122.08  3.000
 H36  C04  C05  C06  126.91  3.000
 H36  C02  S01  C05   91.91  3.000
 H36  H20  C02  C03  128.03  3.000
 H36  H20  C02  S01  120.20  3.000
 H36  C03  C02  S01  111.77  3.000
 H36  H21  C03  C04  124.06  3.000
 H36  H21  C03  C02  123.40  3.000
 H36  C04  C03  C02  112.54  3.000
 H36  H22  C04  C03  124.31  3.000
 H36  H22  C04  C05  122.90  3.000
 H36  C03  C04  C05  112.78  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
 H36  CONST_01  C23  C22  S21  C25     0.00   0.0  0
 H36  CONST_02  C22  C23  C24  C25     0.00   0.0  0
 H36  CONST_03  C23  C24  C25  S21     0.00   0.0  0
 H36  CONST_04  C24  C23  C22  S21     0.00   0.0  0
 H36  CONST_05  C24  C25  S21  C22     0.00   0.0  0
 H36  CONST_06  C34  C33  C32  C31     0.00   0.0  0
 H36  CONST_07  C34  C35  C36  C31     0.00   0.0  0
 H36  CONST_08  C33  C34  C35  C36     0.00   0.0  0
 H36  CONST_09  C33  C32  C31  C36     0.00   0.0  0
 H36  CONST_10  C35  C34  C33  C32     0.00   0.0  0
 H36  CONST_11  C35  C36  C31  C32     0.00   0.0  0
 H36  CONST_12  C12  C11  C16  C15     0.00   0.0  0
 H36  CONST_13  C12  C13  C14  C15     0.00   0.0  0
 H36  CONST_14  C11  C12  C13  C14     0.00   0.0  0
 H36  CONST_15  C11  C16  C15  C14     0.00   0.0  0
 H36  CONST_16  C16  C11  C12  C13     0.00   0.0  0
 H36  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 H36  CONST_18  C02  C03  C04  C05     0.00   0.0  0
 H36  CONST_19  C03  C02  S01  C05     0.00   0.0  0
 H36  CONST_20  C04  C03  C02  S01     0.00   0.0  0
 H36  CONST_21  C03  C04  C05  S01     0.00   0.0  0
 H36  CONST_22  C04  C05  S01  C02     0.00   0.0  0
 H36  CONST_23  C22  S21  C25  C26   180.00   0.0  0
 H36  CONST_24  C23  C24  C25  C26   180.00   0.0  0
 H36  CONST_25  C33  C32  C31  N27   180.00   0.0  0
 H36  CONST_26  C35  C36  C31  N27   180.00   0.0  0
 H36  CONST_27  O37  C35  C36  C31   180.00   0.0  0
 H36  CONST_28  O37  C35  C34  C33   180.00   0.0  0
 H36  CONST_29  C11  C16  C15  O17   180.00   0.0  0
 H36  CONST_30  C13  C14  C15  O17   180.00   0.0  0
 H36  CONST_31  N07  C11  C16  C15   180.00   0.0  0
 H36  CONST_32  N07  C11  C12  C13   180.00   0.0  0
 H36  CONST_33  C03  C04  C05  C06   180.00   0.0  0
 H36  CONST_34  C02  S01  C05  C06   180.00   0.0  0
 H36  CONST_35  H2   C22  S21  C25   180.00   0.0  0
 H36  CONST_36  H3   C23  C24  C25   180.00   0.0  0
 H36  CONST_37  H4   C24  C25  S21   180.00   0.0  0
 H36  CONST_38  H8   C33  C32  C31   180.00   0.0  0
 H36  CONST_39  H9   C34  C35  C36   180.00   0.0  0
 H36  CONST_40  H7   C32  C31  C36   180.00   0.0  0
 H36  CONST_41  H6   C36  C31  C32   180.00   0.0  0
 H36  CONST_42  H15  C13  C14  C15   180.00   0.0  0
 H36  CONST_43  H16  C12  C13  C14   180.00   0.0  0
 H36  CONST_44  H17  C16  C15  C14   180.00   0.0  0
 H36  CONST_45  H14  C14  C13  C12   180.00   0.0  0
 H36  CONST_46  H21  C03  C04  C05   180.00   0.0  0
 H36  CONST_47  H20  C02  S01  C05   180.00   0.0  0
 H36  CONST_48  H22  C04  C05  S01   180.00   0.0  0
 H36  CONST_49  C32  C31  N27  C26     0.00   0.0  0
 H36  CONST_50  C36  C31  N27  C26   180.00   0.0  0
 H36  CONST_51  C31  N27  C26  C25   180.00   0.0  0
 H36  CONST_54  C05  C06  N07  C11   180.00   0.0  0
 H36  CONST_55  H5   N27  C31  C36     0.00   0.0  0
 H36  CONST_57  C31  N27  C26  N28     0.00   0.0  0
 H36  CONST_58  N08  C06  N07  C11     0.00   0.0  0
 H36  CONST_59  H1   N28  C26  C25     0.00   0.0  0
 H36  CONST_60  H19  N08  C06  C05   180.00   0.0  0
 H36  Var_01    S21  C25  C26  N28   144.67  30.0  2
 H36  Var_02    C16  C15  O17  C18   175.04  30.0  2
 H36  Var_03    C04  C05  C06  N07  -156.52  30.0  2
 H36  Var_04    C18  C38  O37  C35  -176.60  30.0  3
 H36  Var_05    H12  C18  O17  C15    64.10  30.0  3
 H36  Var_06    O17  C18  C38  O37    63.42  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
 H36  plan-1  C26  0.020
 H36  plan-1  C25  0.020
 H36  plan-1  S21  0.020
 H36  plan-1  C22  0.020
 H36  plan-1  C23  0.020
 H36  plan-1  C24  0.020
 H36  plan-1  H2   0.020
 H36  plan-1  H3   0.020
 H36  plan-1  H4   0.020
 H36  plan-2  C06  0.020
 H36  plan-2  C05  0.020
 H36  plan-2  S01  0.020
 H36  plan-2  C02  0.020
 H36  plan-2  C03  0.020
 H36  plan-2  C04  0.020
 H36  plan-2  H20  0.020
 H36  plan-2  H21  0.020
 H36  plan-2  H22  0.020
 H36  plan-3  N27  0.020
 H36  plan-3  C31  0.020
 H36  plan-3  C36  0.020
 H36  plan-3  C32  0.020
 H36  plan-3  C33  0.020
 H36  plan-3  C34  0.020
 H36  plan-3  C35  0.020
 H36  plan-3  O37  0.020
 H36  plan-3  H6   0.020
 H36  plan-3  H7   0.020
 H36  plan-3  H8   0.020
 H36  plan-3  H9   0.020
 H36  plan-4  O17  0.020
 H36  plan-4  C15  0.020
 H36  plan-4  C14  0.020
 H36  plan-4  C13  0.020
 H36  plan-4  C12  0.020
 H36  plan-4  C16  0.020
 H36  plan-4  C11  0.020
 H36  plan-4  N07  0.020
 H36  plan-4  H14  0.020
 H36  plan-4  H15  0.020
 H36  plan-4  H16  0.020
 H36  plan-4  H17  0.020
 H36  plan-5  N28  0.020
 H36  plan-5  C26  0.020
 H36  plan-5  C25  0.020
 H36  plan-5  N27  0.020
 H36  plan-5  C31  0.020
 H36  plan-5  H1   0.020
 H36  plan-5  H5   0.020
 H36  plan-6  C11  0.020
 H36  plan-6  N07  0.020
 H36  plan-6  C06  0.020
 H36  plan-6  N08  0.020
 H36  plan-6  C05  0.020
 H36  plan-6  H18  0.020
 H36  plan-6  H19  0.020

