# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:59:36 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4,4'-furan-2,4-diyldibenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=N
#
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
 AFZ  AFZ  4,4'-furan-2,4-diyldibenzenecarboximidamide  ligand  39  23  .  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_AFZ
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
 AFZ  N1   N  NH2   0  -0.823  -7.0364   1.8833   0.3829
 AFZ  C2   C  C     0   0.334  -6.6985   0.6788  -0.1663
 AFZ  N3   N  N     0  -0.650  -7.4986  -0.1413  -0.7320
 AFZ  C4   C  CR6   0   0.035  -5.2472   0.3515  -0.1354
 AFZ  C7   C  CR16  0  -0.260  -4.8372  -0.9764  -0.2262
 AFZ  C8   C  CR16  0  -0.282  -3.4957  -1.3132  -0.1997
 AFZ  C5   C  CR16  0  -0.267  -4.2704   1.3415  -0.0333
 AFZ  C6   C  CR16  0  -0.314  -2.9278   1.0114  -0.0156
 AFZ  C9   C  CR6   0   0.008  -2.5170  -0.3207  -0.0940
 AFZ  C10  C  CR5   0   0.429  -1.1004  -0.6384  -0.0664
 AFZ  C13  C  CR15  0  -0.467   0.0133   0.1372   0.0054
 AFZ  O11  O  O     0  -0.416  -0.7365  -1.9387  -0.1185
 AFZ  C12  C  CR15  0  -0.034   0.6046  -1.9984  -0.0778
 AFZ  C14  C  CR5   0   0.054   1.1366  -0.7470   0.0005
 AFZ  C15  C  CR6   0   0.093   2.5499  -0.3773   0.0581
 AFZ  C16  C  CR16  0  -0.326   2.9406   0.9529  -0.0850
 AFZ  C17  C  CR16  0  -0.268   4.2782   1.3134  -0.0436
 AFZ  C20  C  CR6   0   0.029   5.2691   0.3539   0.1453
 AFZ  C21  C  C     0   0.334   6.7125   0.7110   0.2041
 AFZ  N22  N  NH2   0  -0.823   7.0471   1.8919  -0.3952
 AFZ  N23  N  N     0  -0.651   7.5090  -0.0635   0.8357
 AFZ  C19  C  CR16  0  -0.253   4.8807  -0.9762   0.3032
 AFZ  C18  C  CR16  0  -0.322   3.5477  -1.3365   0.2567
 AFZ  H24  H  HNH2  0   0.395  -6.4668   2.2440   1.1307
 AFZ  H25  H  HNH2  0   0.392  -8.0187   2.0747   0.5009
 AFZ  H27  H  H     0   0.325  -8.4615   0.1767  -0.6605
 AFZ  H30  H  HCR6  0   0.259  -5.5821  -1.7560  -0.3085
 AFZ  H31  H  HCR6  0   0.258  -3.2186  -2.3570  -0.2616
 AFZ  H28  H  HCR6  0   0.262  -4.5456   2.3871   0.0151
 AFZ  H29  H  HCR6  0   0.257  -2.1943   1.8039   0.0560
 AFZ  H33  H  HCR5  0   0.268   0.0374   1.2135   0.0624
 AFZ  H32  H  HCR5  0   0.291   1.0421  -2.9830  -0.1205
 AFZ  H34  H  HCR6  0   0.257   2.1976   1.7260  -0.2316
 AFZ  H35  H  HCR6  0   0.259   4.5338   2.3603  -0.1447
 AFZ  H39  H  HNH2  0   0.395   6.4946   2.2073  -1.1755
 AFZ  H38  H  HNH2  0   0.391   8.0291   2.0969  -0.4916
 AFZ  H41  H  H     0   0.324   8.4676   0.2698   0.7780
 AFZ  H37  H  HCR6  0   0.257   5.6370  -1.7335   0.4587
 AFZ  H36  H  HCR6  0   0.252   3.2837  -2.3788   0.3834

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
 AFZ  N1   C2   single    1.366  0.020  1.366
 AFZ  N1   H24  single    0.890  0.020  1.040
 AFZ  N1   H25  single    0.890  0.020  1.040
 AFZ  C2   N3   double    1.278  0.020  1.278
 AFZ  C2   C4   single    1.488  0.020  1.488
 AFZ  N3   H27  single    0.890  0.020  1.040
 AFZ  C4   C7   aromatic  1.393  0.020  1.393
 AFZ  C4   C5   aromatic  1.395  0.020  1.395
 AFZ  C7   C8   aromatic  1.383  0.020  1.383
 AFZ  C7   H30  single    0.930  0.020  1.080
 AFZ  C8   C9   aromatic  1.398  0.020  1.398
 AFZ  C8   H31  single    0.930  0.020  1.080
 AFZ  C5   C6   aromatic  1.383  0.020  1.383
 AFZ  C5   H28  single    0.930  0.020  1.080
 AFZ  C6   C9   aromatic  1.396  0.020  1.396
 AFZ  C6   H29  single    0.930  0.020  1.080
 AFZ  C9   C10  single    1.452  0.020  1.452
 AFZ  C10  C13  aromatic  1.359  0.020  1.359
 AFZ  C10  O11  aromatic  1.351  0.020  1.351
 AFZ  C13  C14  aromatic  1.430  0.020  1.430
 AFZ  C13  H33  single    0.930  0.020  1.080
 AFZ  O11  C12  aromatic  1.343  0.020  1.343
 AFZ  C12  C14  aromatic  1.362  0.020  1.362
 AFZ  C12  H32  single    0.930  0.020  1.080
 AFZ  C14  C15  single    1.462  0.020  1.462
 AFZ  C15  C16  aromatic  1.394  0.020  1.394
 AFZ  C15  C18  aromatic  1.398  0.020  1.398
 AFZ  C16  C17  aromatic  1.386  0.020  1.386
 AFZ  C16  H34  single    0.930  0.020  1.080
 AFZ  C17  C20  aromatic  1.392  0.020  1.392
 AFZ  C17  H35  single    0.930  0.020  1.080
 AFZ  C20  C21  single    1.488  0.020  1.488
 AFZ  C20  C19  aromatic  1.395  0.020  1.395
 AFZ  C21  N22  single    1.366  0.020  1.366
 AFZ  C21  N23  double    1.278  0.020  1.278
 AFZ  N22  H39  single    0.890  0.020  1.040
 AFZ  N22  H38  single    0.890  0.020  1.040
 AFZ  N23  H41  single    0.890  0.020  1.040
 AFZ  C19  C18  aromatic  1.382  0.020  1.382
 AFZ  C19  H37  single    0.930  0.020  1.080
 AFZ  C18  H36  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
 AFZ  H25  N1   H24  113.36  3.000
 AFZ  H25  N1   C2   117.10  3.000
 AFZ  H24  N1   C2   118.32  3.000
 AFZ  C4   C2   N3   118.60  3.000
 AFZ  C4   C2   N1   115.26  3.000
 AFZ  N3   C2   N1   126.08  3.000
 AFZ  H27  N3   C2   111.18  3.000
 AFZ  C5   C4   C7   118.39  3.000
 AFZ  C5   C4   C2   121.91  3.000
 AFZ  C7   C4   C2   119.70  3.000
 AFZ  H30  C7   C8   119.60  3.000
 AFZ  H30  C7   C4   119.31  3.000
 AFZ  C8   C7   C4   121.09  3.000
 AFZ  H31  C8   C9   120.67  3.000
 AFZ  H31  C8   C7   118.83  3.000
 AFZ  C9   C8   C7   120.50  3.000
 AFZ  H28  C5   C6   118.49  3.000
 AFZ  H28  C5   C4   120.73  3.000
 AFZ  C6   C5   C4   120.77  3.000
 AFZ  H29  C6   C9   120.20  3.000
 AFZ  H29  C6   C5   118.95  3.000
 AFZ  C9   C6   C5   120.85  3.000
 AFZ  C10  C9   C6   119.65  3.000
 AFZ  C10  C9   C8   121.95  3.000
 AFZ  C6   C9   C8   118.40  3.000
 AFZ  O11  C10  C13  109.30  3.000
 AFZ  O11  C10  C9   118.20  3.000
 AFZ  C13  C10  C9   132.50  3.000
 AFZ  H33  C13  C14  126.87  3.000
 AFZ  H33  C13  C10  126.22  3.000
 AFZ  C14  C13  C10  106.90  3.000
 AFZ  C12  O11  C10  108.09  3.000
 AFZ  H32  C12  C14  133.06  3.000
 AFZ  H32  C12  O11  116.39  3.000
 AFZ  C14  C12  O11  110.55  3.000
 AFZ  C15  C14  C12  127.75  3.000
 AFZ  C15  C14  C13  127.09  3.000
 AFZ  C12  C14  C13  105.16  3.000
 AFZ  C18  C15  C16  117.99  3.000
 AFZ  C18  C15  C14  121.46  3.000
 AFZ  C16  C15  C14  120.55  3.000
 AFZ  H34  C16  C17  118.74  3.000
 AFZ  H34  C16  C15  120.22  3.000
 AFZ  C17  C16  C15  121.04  3.000
 AFZ  H35  C17  C20  120.74  3.000
 AFZ  H35  C17  C16  118.47  3.000
 AFZ  C20  C17  C16  120.78  3.000
 AFZ  C19  C20  C21  119.64  3.000
 AFZ  C19  C20  C17  118.32  3.000
 AFZ  C21  C20  C17  122.03  3.000
 AFZ  N23  C21  N22  126.02  3.000
 AFZ  N23  C21  C20  118.60  3.000
 AFZ  N22  C21  C20  115.33  3.000
 AFZ  H38  N22  H39  113.39  3.000
 AFZ  H38  N22  C21  117.17  3.000
 AFZ  H39  N22  C21  118.45  3.000
 AFZ  H41  N23  C21  111.16  3.000
 AFZ  H37  C19  C18  119.79  3.000
 AFZ  H37  C19  C20  119.30  3.000
 AFZ  C18  C19  C20  120.90  3.000
 AFZ  H36  C18  C19  118.84  3.000
 AFZ  H36  C18  C15  120.20  3.000
 AFZ  C19  C18  C15  120.96  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
 AFZ  CONST_01  C9   C8   C7   C4     0.00   0.0  0
 AFZ  CONST_02  C9   C6   C5   C4     0.00   0.0  0
 AFZ  CONST_03  C6   C5   C4   C7     0.00   0.0  0
 AFZ  CONST_04  C6   C9   C8   C7     0.00   0.0  0
 AFZ  CONST_05  C10  C9   C8   C7   180.00   0.0  0
 AFZ  CONST_06  C5   C4   C7   C8     0.00   0.0  0
 AFZ  CONST_07  C5   C6   C9   C8     0.00   0.0  0
 AFZ  CONST_08  C13  C10  C9   C8   180.00   0.0  0
 AFZ  CONST_09  O11  C10  C9   C8     0.00   0.0  0
 AFZ  CONST_10  C10  C9   C6   C5   180.00   0.0  0
 AFZ  CONST_11  C13  C10  C9   C6     0.00   0.0  0
 AFZ  CONST_12  O11  C10  C9   C6   180.00   0.0  0
 AFZ  CONST_13  C14  C13  C10  C9   180.00   0.0  0
 AFZ  CONST_14  C12  O11  C10  C9   180.00   0.0  0
 AFZ  CONST_15  C12  C14  C13  C10    0.00   0.0  0
 AFZ  CONST_16  C15  C14  C13  C10  180.00   0.0  0
 AFZ  CONST_17  C14  C12  O11  C10    0.00   0.0  0
 AFZ  CONST_18  C12  O11  C10  C13    0.00   0.0  0
 AFZ  CONST_19  O11  C12  C14  C13    0.00   0.0  0
 AFZ  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 AFZ  CONST_21  C18  C15  C14  C13  180.00   0.0  0
 AFZ  CONST_22  C14  C13  C10  O11    0.00   0.0  0
 AFZ  CONST_23  C15  C14  C12  O11  180.00   0.0  0
 AFZ  CONST_24  C16  C15  C14  C12  180.00   0.0  0
 AFZ  CONST_25  C18  C15  C14  C12    0.00   0.0  0
 AFZ  CONST_26  C17  C16  C15  C14  180.00   0.0  0
 AFZ  CONST_27  C19  C18  C15  C14  180.00   0.0  0
 AFZ  CONST_28  C20  C17  C16  C15    0.00   0.0  0
 AFZ  CONST_29  C20  C19  C18  C15    0.00   0.0  0
 AFZ  CONST_30  C19  C18  C15  C16    0.00   0.0  0
 AFZ  CONST_31  C19  C20  C17  C16    0.00   0.0  0
 AFZ  CONST_32  C18  C15  C16  C17    0.00   0.0  0
 AFZ  CONST_33  C18  C19  C20  C17    0.00   0.0  0
 AFZ  CONST_34  C8   C7   C4   C2   180.00   0.0  0
 AFZ  CONST_35  C6   C5   C4   C2   180.00   0.0  0
 AFZ  CONST_36  C21  C20  C17  C16  180.00   0.0  0
 AFZ  CONST_37  C18  C19  C20  C21  180.00   0.0  0
 AFZ  CONST_38  H31  C8   C7   C4   180.00   0.0  0
 AFZ  CONST_39  H29  C6   C5   C4   180.00   0.0  0
 AFZ  CONST_40  H28  C5   C4   C7   180.00   0.0  0
 AFZ  CONST_41  H30  C7   C4   C5   180.00   0.0  0
 AFZ  CONST_42  H33  C13  C10  C9     0.00   0.0  0
 AFZ  CONST_43  H32  C12  O11  C10  180.00   0.0  0
 AFZ  CONST_44  H34  C16  C15  C14    0.00   0.0  0
 AFZ  CONST_45  H36  C18  C15  C14    0.00   0.0  0
 AFZ  CONST_46  H35  C17  C16  C15  180.00   0.0  0
 AFZ  CONST_47  H37  C19  C18  C15  180.00   0.0  0
 AFZ  CONST_49  H25  N1   C2   C4   180.00   0.0  0
 AFZ  CONST_50  H27  N3   C2   C4   180.00   0.0  0
 AFZ  CONST_52  H38  N22  C21  C20  180.00   0.0  0
 AFZ  CONST_53  H41  N23  C21  C20  180.00   0.0  0
 AFZ  Var_01    C7   C4   C2   N1   157.96  30.0  2
 AFZ  Var_02    N22  C21  C20  C17  -22.52  30.0  2

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
 AFZ  plan-1  C9   0.020
 AFZ  plan-1  C10  0.020
 AFZ  plan-1  C13  0.020
 AFZ  plan-1  O11  0.020
 AFZ  plan-1  C12  0.020
 AFZ  plan-1  C14  0.020
 AFZ  plan-1  C15  0.020
 AFZ  plan-1  H33  0.020
 AFZ  plan-1  H32  0.020
 AFZ  plan-2  C2   0.020
 AFZ  plan-2  C4   0.020
 AFZ  plan-2  C7   0.020
 AFZ  plan-2  C8   0.020
 AFZ  plan-2  C5   0.020
 AFZ  plan-2  C6   0.020
 AFZ  plan-2  C9   0.020
 AFZ  plan-2  C10  0.020
 AFZ  plan-2  H30  0.020
 AFZ  plan-2  H31  0.020
 AFZ  plan-2  H28  0.020
 AFZ  plan-2  H29  0.020
 AFZ  plan-3  C14  0.020
 AFZ  plan-3  C15  0.020
 AFZ  plan-3  C16  0.020
 AFZ  plan-3  C17  0.020
 AFZ  plan-3  C20  0.020
 AFZ  plan-3  C21  0.020
 AFZ  plan-3  C19  0.020
 AFZ  plan-3  C18  0.020
 AFZ  plan-3  H34  0.020
 AFZ  plan-3  H35  0.020
 AFZ  plan-3  H37  0.020
 AFZ  plan-3  H36  0.020
 AFZ  plan-4  N1   0.020
 AFZ  plan-4  C2   0.020
 AFZ  plan-4  N3   0.020
 AFZ  plan-4  C4   0.020
 AFZ  plan-4  H24  0.020
 AFZ  plan-4  H25  0.020
 AFZ  plan-4  H27  0.020
 AFZ  plan-5  C20  0.020
 AFZ  plan-5  C21  0.020
 AFZ  plan-5  N22  0.020
 AFZ  plan-5  N23  0.020
 AFZ  plan-5  H39  0.020
 AFZ  plan-5  H38  0.020
 AFZ  plan-5  H41  0.020

