# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:03:35 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[C@@H](N)NC(C)C
#
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
 AF4  AF4  (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]  ligand  61  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AF4
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
 AF4  C1   C  CH3   0  -0.673  -8.4507   2.7080   1.5332
 AF4  C2   C  CH1   0  -0.056  -8.2657   1.8607   0.2823
 AF4  C3   C  CH3   0  -0.666  -8.3391   2.7329  -0.9642
 AF4  N4   N  NH1   0  -0.592  -6.9708   1.1936   0.3702
 AF4  C5   C  CH1   0   0.007  -6.6914   0.1818  -0.6234
 AF4  N6   N  NH2   0  -0.786  -7.6740  -0.8868  -0.6342
 AF4  C7   C  CR6   0   0.080  -5.2384  -0.2491  -0.4543
 AF4  C10  C  CR16  0  -0.255  -4.2337   0.7179  -0.4640
 AF4  C11  C  CR16  0  -0.330  -2.8999   0.3679  -0.3501
 AF4  C8   C  CR16  0  -0.310  -4.8573  -1.5777  -0.3127
 AF4  C9   C  CR16  0  -0.317  -3.5216  -1.9324  -0.1830
 AF4  C12  C  CR6   0   0.080  -2.5160  -0.9682  -0.2071
 AF4  C13  C  CR5   0   0.053  -1.1033  -1.3342  -0.0981
 AF4  C15  C  CR15  0  -0.044  -0.5588  -2.5793  -0.1749
 AF4  O16  O  O     0  -0.419   0.7783  -2.5194  -0.0415
 AF4  C14  C  CR15  0  -0.472   0.0070  -0.4527   0.0961
 AF4  C17  C  CR5   0   0.427   1.1259  -1.2246   0.1232
 AF4  C18  C  CR6   0  -0.002   2.5364  -0.9120   0.2798
 AF4  C21  C  CR16  0  -0.279   3.5150  -1.9049   0.2979
 AF4  C22  C  CR16  0  -0.293   4.8565  -1.5761   0.4410
 AF4  C19  C  CR16  0  -0.319   2.9436   0.4192   0.4159
 AF4  C20  C  CR16  0  -0.271   4.2808   0.7372   0.5483
 AF4  C23  C  CR6   0   0.069   5.2646  -0.2542   0.5566
 AF4  C24  C  CH1   0   0.021   6.7230   0.1475   0.6917
 AF4  N25  N  NH2   0  -0.790   7.5732  -1.0160   0.8356
 AF4  N26  N  NH1   0  -0.619   7.0933   1.0149  -0.4237
 AF4  C27  C  CH1   0  -0.076   7.8705   2.2029  -0.0898
 AF4  C29  C  CH3   0  -0.665   9.2479   1.8334   0.4467
 AF4  C28  C  CH3   0  -0.672   7.9971   3.0673  -1.3356
 AF4  H30  H  HCH3  0   0.226  -8.4225   2.0975   2.4384
 AF4  H32  H  HCH3  0   0.227  -9.4133   3.2197   1.5139
 AF4  H31  H  HCH3  0   0.218  -7.6665   3.4641   1.6107
 AF4  H33  H  HCH1  0   0.195  -9.0881   1.1339   0.2359
 AF4  H34  H  HCH3  0   0.216  -7.5196   3.4542  -0.9767
 AF4  H35  H  HCH3  0   0.229  -8.2919   2.1509  -1.8853
 AF4  H36  H  HCH3  0   0.226  -9.2800   3.2847  -0.9838
 AF4  H37  H  HNH1  0   0.337  -6.8626   0.7865   1.2931
 AF4  H5   H  HCH1  0   0.240  -6.7564   0.6578  -1.6075
 AF4  H38  H  HNH2  0   0.351  -7.5371  -1.4938  -1.4331
 AF4  H39  H  HNH2  0   0.341  -7.5859  -1.4688   0.1913
 AF4  H42  H  HCR6  0   0.245  -4.5025   1.7618  -0.5666
 AF4  H43  H  HCR6  0   0.249  -2.1496   1.1481  -0.3783
 AF4  H40  H  HCR6  0   0.237  -5.6022  -2.3625  -0.2995
 AF4  H41  H  HCR6  0   0.246  -3.2711  -2.9786  -0.0576
 AF4  H45  H  HCR5  0   0.287  -0.9813  -3.5595  -0.3275
 AF4  H44  H  HCR5  0   0.264  -0.0309   0.6188   0.2088
 AF4  H48  H  HCR6  0   0.252   3.2433  -2.9479   0.2018
 AF4  H49  H  HCR6  0   0.253   5.5910  -2.3687   0.4689
 AF4  H46  H  HCR6  0   0.252   2.2102   1.2156   0.4150
 AF4  H47  H  HCR6  0   0.257   4.5616   1.7790   0.6562
 AF4  H24  H  HCH1  0   0.229   6.8015   0.7056   1.6366
 AF4  H50  H  HNH2  0   0.358   8.4841  -0.7287   1.1682
 AF4  H51  H  HNH2  0   0.336   7.7324  -1.4202  -0.0804
 AF4  H52  H  HNH1  0   0.352   6.2737   1.2920  -0.9474
 AF4  H53  H  HCH1  0   0.196   7.3620   2.7991   0.6870
 AF4  H57  H  HCH3  0   0.219   9.7848   1.2018  -0.2641
 AF4  H59  H  HCH3  0   0.226   9.1934   1.3046   1.3998
 AF4  H58  H  HCH3  0   0.231   9.8399   2.7329   0.6203
 AF4  H54  H  HCH3  0   0.221   8.5280   2.5328  -2.1255
 AF4  H55  H  HCH3  0   0.228   7.0173   3.3556  -1.7221
 AF4  H56  H  HCH3  0   0.229   8.5469   3.9824  -1.1151

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
 AF4  C1   C2   single    1.522  0.020  1.522
 AF4  C1   H30  single    0.970  0.020  1.090
 AF4  C1   H32  single    0.970  0.020  1.090
 AF4  C1   H31  single    0.970  0.020  1.090
 AF4  C2   C3   single    1.523  0.020  1.523
 AF4  C2   N4   single    1.459  0.020  1.459
 AF4  C2   H33  single    0.970  0.020  1.090
 AF4  C3   H34  single    0.970  0.020  1.090
 AF4  C3   H35  single    0.970  0.020  1.090
 AF4  C3   H36  single    0.970  0.020  1.090
 AF4  N4   C5   single    1.445  0.020  1.445
 AF4  N4   H37  single    0.890  0.020  1.040
 AF4  C5   N6   single    1.452  0.020  1.452
 AF4  C5   C7   single    1.525  0.020  1.525
 AF4  C5   H5   single    0.970  0.020  1.090
 AF4  N6   H38  single    0.890  0.020  1.040
 AF4  N6   H39  single    0.890  0.020  1.040
 AF4  C7   C10  aromatic  1.395  0.020  1.395
 AF4  C7   C8   aromatic  1.389  0.020  1.389
 AF4  C10  C11  aromatic  1.384  0.020  1.384
 AF4  C10  H42  single    0.930  0.020  1.080
 AF4  C11  C12  aromatic  1.398  0.020  1.398
 AF4  C11  H43  single    0.930  0.020  1.080
 AF4  C8   C9   aromatic  1.388  0.020  1.388
 AF4  C8   H40  single    0.930  0.020  1.080
 AF4  C9   C12  aromatic  1.393  0.020  1.393
 AF4  C9   H41  single    0.930  0.020  1.080
 AF4  C12  C13  single    1.463  0.020  1.463
 AF4  C13  C15  aromatic  1.361  0.020  1.361
 AF4  C13  C14  aromatic  1.431  0.020  1.431
 AF4  C15  O16  aromatic  1.345  0.020  1.345
 AF4  C15  H45  single    0.930  0.020  1.080
 AF4  O16  C17  aromatic  1.351  0.020  1.351
 AF4  C14  C17  aromatic  1.360  0.020  1.360
 AF4  C14  H44  single    0.930  0.020  1.080
 AF4  C17  C18  single    1.453  0.020  1.453
 AF4  C18  C21  aromatic  1.394  0.020  1.394
 AF4  C18  C19  aromatic  1.399  0.020  1.399
 AF4  C21  C22  aromatic  1.389  0.020  1.389
 AF4  C21  H48  single    0.930  0.020  1.080
 AF4  C22  C23  aromatic  1.388  0.020  1.388
 AF4  C22  H49  single    0.930  0.020  1.080
 AF4  C19  C20  aromatic  1.381  0.020  1.381
 AF4  C19  H46  single    0.930  0.020  1.080
 AF4  C20  C23  aromatic  1.397  0.020  1.397
 AF4  C20  H47  single    0.930  0.020  1.080
 AF4  C23  C24  single    1.519  0.020  1.519
 AF4  C24  N25  single    1.448  0.020  1.448
 AF4  C24  N26  single    1.461  0.020  1.461
 AF4  C24  H24  single    0.970  0.020  1.090
 AF4  N25  H50  single    0.890  0.020  1.040
 AF4  N25  H51  single    0.890  0.020  1.040
 AF4  N26  C27  single    1.458  0.020  1.458
 AF4  N26  H52  single    0.890  0.020  1.040
 AF4  C27  C29  single    1.524  0.020  1.524
 AF4  C27  C28  single    1.522  0.020  1.522
 AF4  C27  H53  single    0.970  0.020  1.090
 AF4  C29  H57  single    0.970  0.020  1.090
 AF4  C29  H59  single    0.970  0.020  1.090
 AF4  C29  H58  single    0.970  0.020  1.090
 AF4  C28  H54  single    0.970  0.020  1.090
 AF4  C28  H55  single    0.970  0.020  1.090
 AF4  C28  H56  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
 AF4  H31  C1   H32  108.07  3.000
 AF4  H31  C1   H30  108.04  3.000
 AF4  H32  C1   H30  107.45  3.000
 AF4  H31  C1   C2   110.88  3.000
 AF4  H32  C1   C2   110.73  3.000
 AF4  H30  C1   C2   111.52  3.000
 AF4  H33  C2   N4   111.37  3.000
 AF4  H33  C2   C3   107.95  3.000
 AF4  N4   C2   C3   110.72  3.000
 AF4  H33  C2   C1   108.18  3.000
 AF4  N4   C2   C1   108.23  3.000
 AF4  C3   C2   C1   110.36  3.000
 AF4  H36  C3   H35  106.98  3.000
 AF4  H36  C3   H34  108.24  3.000
 AF4  H35  C3   H34  108.08  3.000
 AF4  H36  C3   C2   110.24  3.000
 AF4  H35  C3   C2   112.55  3.000
 AF4  H34  C3   C2   110.58  3.000
 AF4  H37  N4   C5   108.89  3.000
 AF4  H37  N4   C2   109.44  3.000
 AF4  C5   N4   C2   116.75  3.000
 AF4  H5   C5   C7   106.20  3.000
 AF4  H5   C5   N6   105.84  3.000
 AF4  C7   C5   N6   115.96  3.000
 AF4  H5   C5   N4   107.58  3.000
 AF4  C7   C5   N4   107.81  3.000
 AF4  N6   C5   N4   112.93  3.000
 AF4  H39  N6   H38  106.65  3.000
 AF4  H39  N6   C5   110.95  3.000
 AF4  H38  N6   C5   110.83  3.000
 AF4  C8   C7   C10  117.78  3.000
 AF4  C8   C7   C5   122.88  3.000
 AF4  C10  C7   C5   119.32  3.000
 AF4  H42  C10  C11  119.40  3.000
 AF4  H42  C10  C7   119.36  3.000
 AF4  C11  C10  C7   121.24  3.000
 AF4  H43  C11  C12  120.08  3.000
 AF4  H43  C11  C10  118.92  3.000
 AF4  C12  C11  C10  121.00  3.000
 AF4  H40  C8   C9   118.42  3.000
 AF4  H40  C8   C7   120.39  3.000
 AF4  C9   C8   C7   121.19  3.000
 AF4  H41  C9   C12  120.23  3.000
 AF4  H41  C9   C8   118.70  3.000
 AF4  C12  C9   C8   121.07  3.000
 AF4  C13  C12  C9   121.49  3.000
 AF4  C13  C12  C11  120.79  3.000
 AF4  C9   C12  C11  117.72  3.000
 AF4  C14  C13  C15  105.12  3.000
 AF4  C14  C13  C12  127.24  3.000
 AF4  C15  C13  C12  127.64  3.000
 AF4  H45  C15  O16  116.36  3.000
 AF4  H45  C15  C13  133.07  3.000
 AF4  O16  C15  C13  110.57  3.000
 AF4  C17  O16  C15  108.09  3.000
 AF4  H44  C14  C17  126.24  3.000
 AF4  H44  C14  C13  126.81  3.000
 AF4  C17  C14  C13  106.95  3.000
 AF4  C18  C17  C14  132.75  3.000
 AF4  C18  C17  O16  117.97  3.000
 AF4  C14  C17  O16  109.27  3.000
 AF4  C19  C18  C21  118.18  3.000
 AF4  C19  C18  C17  119.85  3.000
 AF4  C21  C18  C17  121.97  3.000
 AF4  H48  C21  C22  118.69  3.000
 AF4  H48  C21  C18  120.60  3.000
 AF4  C22  C21  C18  120.71  3.000
 AF4  H49  C22  C23  119.76  3.000
 AF4  H49  C22  C21  119.04  3.000
 AF4  C23  C22  C21  121.20  3.000
 AF4  H46  C19  C20  119.12  3.000
 AF4  H46  C19  C18  120.19  3.000
 AF4  C20  C19  C18  120.69  3.000
 AF4  H47  C20  C23  119.93  3.000
 AF4  H47  C20  C19  118.79  3.000
 AF4  C23  C20  C19  121.28  3.000
 AF4  C24  C23  C20  119.28  3.000
 AF4  C24  C23  C22  122.79  3.000
 AF4  C20  C23  C22  117.93  3.000
 AF4  H24  C24  N26  109.67  3.000
 AF4  H24  C24  N25  106.28  3.000
 AF4  N26  C24  N25  113.83  3.000
 AF4  H24  C24  C23  106.21  3.000
 AF4  N26  C24  C23  109.42  3.000
 AF4  N25  C24  C23  111.10  3.000
 AF4  H51  N25  H50  105.60  3.000
 AF4  H51  N25  C24  108.84  3.000
 AF4  H50  N25  C24  109.46  3.000
 AF4  H52  N26  C27  109.10  3.000
 AF4  H52  N26  C24  110.65  3.000
 AF4  C27  N26  C24  116.36  3.000
 AF4  H53  C27  C28  107.93  3.000
 AF4  H53  C27  C29  107.44  3.000
 AF4  C28  C27  C29  110.54  3.000
 AF4  H53  C27  N26  110.84  3.000
 AF4  C28  C27  N26  108.64  3.000
 AF4  C29  C27  N26  111.40  3.000
 AF4  H58  C29  H59  106.71  3.000
 AF4  H58  C29  H57  108.28  3.000
 AF4  H59  C29  H57  108.22  3.000
 AF4  H58  C29  C27  110.29  3.000
 AF4  H59  C29  C27  112.33  3.000
 AF4  H57  C29  C27  110.83  3.000
 AF4  H56  C28  H55  107.61  3.000
 AF4  H56  C28  H54  108.19  3.000
 AF4  H55  C28  H54  108.03  3.000
 AF4  H56  C28  C27  110.68  3.000
 AF4  H55  C28  C27  111.41  3.000
 AF4  H54  C28  C27  110.78  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
 AF4  CONST_01  C12  C11  C10  C7     0.00   0.0  0
 AF4  CONST_02  C12  C9   C8   C7     0.00   0.0  0
 AF4  CONST_03  C9   C8   C7   C10    0.00   0.0  0
 AF4  CONST_04  C9   C12  C11  C10    0.00   0.0  0
 AF4  CONST_05  C13  C12  C11  C10  180.00   0.0  0
 AF4  CONST_06  C8   C7   C10  C11    0.00   0.0  0
 AF4  CONST_07  C8   C9   C12  C11    0.00   0.0  0
 AF4  CONST_08  C15  C13  C12  C11  180.00   0.0  0
 AF4  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 AF4  CONST_10  C13  C12  C9   C8   180.00   0.0  0
 AF4  CONST_11  C15  C13  C12  C9     0.00   0.0  0
 AF4  CONST_12  C14  C13  C12  C9   180.00   0.0  0
 AF4  CONST_13  O16  C15  C13  C12  180.00   0.0  0
 AF4  CONST_14  C17  C14  C13  C12  180.00   0.0  0
 AF4  CONST_15  C17  O16  C15  C13    0.00   0.0  0
 AF4  CONST_16  O16  C17  C14  C13    0.00   0.0  0
 AF4  CONST_17  C18  C17  C14  C13  180.00   0.0  0
 AF4  CONST_18  C17  C14  C13  C15    0.00   0.0  0
 AF4  CONST_19  C14  C17  O16  C15    0.00   0.0  0
 AF4  CONST_20  C18  C17  O16  C15  180.00   0.0  0
 AF4  CONST_21  C14  C13  C15  O16    0.00   0.0  0
 AF4  CONST_22  C21  C18  C17  O16    0.00   0.0  0
 AF4  CONST_23  C19  C18  C17  O16  180.00   0.0  0
 AF4  CONST_24  C21  C18  C17  C14  180.00   0.0  0
 AF4  CONST_25  C19  C18  C17  C14    0.00   0.0  0
 AF4  CONST_26  C22  C21  C18  C17  180.00   0.0  0
 AF4  CONST_27  C20  C19  C18  C17  180.00   0.0  0
 AF4  CONST_28  C23  C22  C21  C18    0.00   0.0  0
 AF4  CONST_29  C23  C20  C19  C18    0.00   0.0  0
 AF4  CONST_30  C20  C19  C18  C21    0.00   0.0  0
 AF4  CONST_31  C20  C23  C22  C21    0.00   0.0  0
 AF4  CONST_32  C19  C18  C21  C22    0.00   0.0  0
 AF4  CONST_33  C19  C20  C23  C22    0.00   0.0  0
 AF4  CONST_34  C11  C10  C7   C5   180.00   0.0  0
 AF4  CONST_35  C9   C8   C7   C5   180.00   0.0  0
 AF4  CONST_36  C24  C23  C22  C21  180.00   0.0  0
 AF4  CONST_37  C24  C23  C20  C19  180.00   0.0  0
 AF4  CONST_38  H43  C11  C10  C7   180.00   0.0  0
 AF4  CONST_39  H41  C9   C8   C7   180.00   0.0  0
 AF4  CONST_40  H40  C8   C7   C10  180.00   0.0  0
 AF4  CONST_41  H42  C10  C7   C8   180.00   0.0  0
 AF4  CONST_42  H45  C15  C13  C12    0.00   0.0  0
 AF4  CONST_43  H44  C14  C13  C12    0.00   0.0  0
 AF4  CONST_44  H48  C21  C18  C17    0.00   0.0  0
 AF4  CONST_45  H46  C19  C18  C17    0.00   0.0  0
 AF4  CONST_46  H49  C22  C21  C18  180.00   0.0  0
 AF4  CONST_47  H47  C20  C19  C18  180.00   0.0  0
 AF4  Var_01    C5   N4   C2   C1   170.83  30.0  3
 AF4  Var_02    C29  C27  N26  C24   65.52  30.0  3
 AF4  Var_03    H34  C3   C2   C1    63.66  30.0  3
 AF4  Var_04    H30  C1   C2   C3   178.79  30.0  3
 AF4  Var_05    H57  C29  C27  N26   55.90  30.0  3
 AF4  Var_06    H54  C28  C27  N26  -61.79  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AF4  chir_01  C5   N4   N6   C7   positiv
 AF4  chir_02  C24  C23  N25  N26  negativ

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
 AF4  plan-1  C12  0.020
 AF4  plan-1  C13  0.020
 AF4  plan-1  C15  0.020
 AF4  plan-1  O16  0.020
 AF4  plan-1  C14  0.020
 AF4  plan-1  C17  0.020
 AF4  plan-1  C18  0.020
 AF4  plan-1  H45  0.020
 AF4  plan-1  H44  0.020
 AF4  plan-2  C5   0.020
 AF4  plan-2  C7   0.020
 AF4  plan-2  C10  0.020
 AF4  plan-2  C11  0.020
 AF4  plan-2  C8   0.020
 AF4  plan-2  C9   0.020
 AF4  plan-2  C12  0.020
 AF4  plan-2  C13  0.020
 AF4  plan-2  H42  0.020
 AF4  plan-2  H43  0.020
 AF4  plan-2  H40  0.020
 AF4  plan-2  H41  0.020
 AF4  plan-3  C17  0.020
 AF4  plan-3  C18  0.020
 AF4  plan-3  C21  0.020
 AF4  plan-3  C22  0.020
 AF4  plan-3  C19  0.020
 AF4  plan-3  C20  0.020
 AF4  plan-3  C23  0.020
 AF4  plan-3  C24  0.020
 AF4  plan-3  H48  0.020
 AF4  plan-3  H49  0.020
 AF4  plan-3  H46  0.020
 AF4  plan-3  H47  0.020

