# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 01:12:19 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-iodo-N-(3-phenylphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccccc1C(=O)Nc2cccc(c2)c3ccccc3
#
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
 11J  11J  2-iodo-N-(3-phenylphenyl)benzamide  ligand  36  22  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_11J
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
 11J  I    I  I     0   0.075  -3.5718   0.5435   1.3811
 11J  N    N  NH1   0  -0.737   0.2611  -0.4029  -0.4299
 11J  O    O  O     0  -0.438  -1.4605   0.9090  -1.1512
 11J  C1   C  CR6   0  -0.255  -3.0925  -1.2126   0.3210
 11J  C2   C  CR6   0  -0.003  -1.9437  -1.3093  -0.4615
 11J  C3   C  CR16  0  -0.254  -1.6662  -2.5209  -1.0929
 11J  C4   C  CR16  0  -0.242  -2.5152  -3.6080  -0.9576
 11J  C5   C  CR16  0  -0.242  -3.6510  -3.4964  -0.1715
 11J  C6   C  CR16  0  -0.221  -3.9387  -2.3016   0.4750
 11J  C7   C  C     0   0.486  -1.0367  -0.1430  -0.7143
 11J  C8   C  CR6   0   0.412   1.3850   0.4146  -0.5980
 11J  C9   C  CR16  0  -0.428   2.6019  -0.1149  -0.1670
 11J  C10  C  CR6   0   0.112   3.7893   0.5977  -0.2922
 11J  C11  C  CR16  0  -0.327   3.7491   1.8703  -0.8645
 11J  C12  C  CR16  0  -0.230   2.5424   2.3958  -1.2929
 11J  C13  C  CR16  0  -0.327   1.3552   1.6869  -1.1686
 11J  C14  C  CR6   0   0.087   5.0649   0.0132   0.1705
 11J  C15  C  CR16  0  -0.310   6.2480   0.2368  -0.5360
 11J  C16  C  CR16  0  -0.240   7.4465  -0.3138  -0.1062
 11J  C17  C  CR16  0  -0.265   7.4851  -1.0985   1.0389
 11J  C18  C  CR16  0  -0.240   6.3150  -1.3266   1.7513
 11J  C19  C  CR16  0  -0.309   5.1169  -0.7754   1.3213
 11J  HN   H  HNH1  0   0.426   0.4509  -1.3010  -0.0100
 11J  H3   H  HCR6  0   0.281  -0.7832  -2.6076  -1.7142
 11J  H4   H  HCR6  0   0.274  -2.2880  -4.5356  -1.4651
 11J  H5   H  HCR6  0   0.277  -4.3196  -4.3382  -0.0513
 11J  H6   H  HCR6  0   0.285  -4.8212  -2.2318   1.0960
 11J  H9   H  HCR6  0   0.270   2.6207  -1.1133   0.2558
 11J  H11  H  HCR6  0   0.256   4.6544   2.4561  -0.9556
 11J  H12  H  HCR6  0   0.262   2.5159   3.3854  -1.7304
 11J  H13  H  HCR6  0   0.284   0.4331   2.1265  -1.5098
 11J  H15  H  HCR6  0   0.256   6.2325   0.8306  -1.4417
 11J  H16  H  HCR6  0   0.258   8.3514  -0.1350  -0.6725
 11J  H17  H  HCR6  0   0.259   8.4199  -1.5290   1.3732
 11J  H18  H  HCR6  0   0.258   6.3344  -1.9303   2.6495
 11J  H19  H  HCR6  0   0.255   4.2170  -0.9449   1.8995

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
 11J  I    C1   single    2.106  0.020  2.106
 11J  N    C7   single    1.354  0.020  1.354
 11J  N    C8   single    1.400  0.020  1.400
 11J  O    C7   double    1.215  0.020  1.215
 11J  C1   C2   aromatic  1.393  0.020  1.393
 11J  C1   C6   aromatic  1.388  0.020  1.388
 11J  C2   C3   aromatic  1.394  0.020  1.394
 11J  C2   C7   single    1.499  0.020  1.499
 11J  C3   C4   aromatic  1.386  0.020  1.386
 11J  C4   C5   aromatic  1.386  0.020  1.386
 11J  C5   C6   aromatic  1.389  0.020  1.389
 11J  C8   C9   aromatic  1.395  0.020  1.395
 11J  C8   C13  aromatic  1.395  0.020  1.395
 11J  C9   C10  aromatic  1.390  0.020  1.390
 11J  C10  C11  aromatic  1.396  0.020  1.396
 11J  C10  C14  single    1.478  0.020  1.478
 11J  C11  C12  aromatic  1.384  0.020  1.384
 11J  C12  C13  aromatic  1.388  0.020  1.388
 11J  C14  C15  aromatic  1.396  0.020  1.396
 11J  C14  C19  aromatic  1.396  0.020  1.396
 11J  C15  C16  aromatic  1.387  0.020  1.387
 11J  C16  C17  aromatic  1.389  0.020  1.389
 11J  C17  C18  aromatic  1.389  0.020  1.389
 11J  C18  C19  aromatic  1.387  0.020  1.387
 11J  N    HN   single    0.860  0.020  1.020
 11J  C3   H3   single    0.930  0.020  1.080
 11J  C4   H4   single    0.930  0.020  1.080
 11J  C5   H5   single    0.930  0.020  1.080
 11J  C6   H6   single    0.930  0.020  1.080
 11J  C9   H9   single    0.930  0.020  1.080
 11J  C11  H11  single    0.930  0.020  1.080
 11J  C12  H12  single    0.930  0.020  1.080
 11J  C13  H13  single    0.930  0.020  1.080
 11J  C15  H15  single    0.930  0.020  1.080
 11J  C16  H16  single    0.930  0.020  1.080
 11J  C17  H17  single    0.930  0.020  1.080
 11J  C18  H18  single    0.930  0.020  1.080
 11J  C19  H19  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
 11J  HN   N    C8   114.75  3.000
 11J  HN   N    C7   116.00  3.000
 11J  C8   N    C7   129.22  3.000
 11J  C6   C1   C2   120.70  3.000
 11J  C6   C1   I    117.37  3.000
 11J  C2   C1   I    121.88  3.000
 11J  C7   C2   C3   118.64  3.000
 11J  C7   C2   C1   122.66  3.000
 11J  C3   C2   C1   118.61  3.000
 11J  H3   C3   C4   119.51  3.000
 11J  H3   C3   C2   119.45  3.000
 11J  C4   C3   C2   121.03  3.000
 11J  H4   C4   C5   120.50  3.000
 11J  H4   C4   C3   119.88  3.000
 11J  C5   C4   C3   119.62  3.000
 11J  H5   C5   C6   119.33  3.000
 11J  H5   C5   C4   120.46  3.000
 11J  C6   C5   C4   120.21  3.000
 11J  H6   C6   C5   119.47  3.000
 11J  H6   C6   C1   120.71  3.000
 11J  C5   C6   C1   119.82  3.000
 11J  C2   C7   O    121.54  3.000
 11J  C2   C7   N    113.29  3.000
 11J  O    C7   N    125.16  3.000
 11J  C13  C8   C9   119.42  3.000
 11J  C13  C8   N    124.38  3.000
 11J  C9   C8   N    116.20  3.000
 11J  H9   C9   C10  119.49  3.000
 11J  H9   C9   C8   119.01  3.000
 11J  C10  C9   C8   121.50  3.000
 11J  C14  C10  C11  120.93  3.000
 11J  C14  C10  C9   120.42  3.000
 11J  C11  C10  C9   118.66  3.000
 11J  H11  C11  C12  119.85  3.000
 11J  H11  C11  C10  120.26  3.000
 11J  C12  C11  C10  119.88  3.000
 11J  H12  C12  C13  118.82  3.000
 11J  H12  C12  C11  119.58  3.000
 11J  C13  C12  C11  121.60  3.000
 11J  H13  C13  C12  119.70  3.000
 11J  H13  C13  C8   121.35  3.000
 11J  C12  C13  C8   118.95  3.000
 11J  C19  C14  C15  118.43  3.000
 11J  C19  C14  C10  120.92  3.000
 11J  C15  C14  C10  120.65  3.000
 11J  H15  C15  C16  119.28  3.000
 11J  H15  C15  C14  119.92  3.000
 11J  C16  C15  C14  120.79  3.000
 11J  H16  C16  C17  120.10  3.000
 11J  H16  C16  C15  119.65  3.000
 11J  C17  C16  C15  120.25  3.000
 11J  H17  C17  C18  120.26  3.000
 11J  H17  C17  C16  120.23  3.000
 11J  C18  C17  C16  119.50  3.000
 11J  H18  C18  C19  119.63  3.000
 11J  H18  C18  C17  120.15  3.000
 11J  C19  C18  C17  120.22  3.000
 11J  H19  C19  C18  119.34  3.000
 11J  H19  C19  C14  119.84  3.000
 11J  C18  C19  C14  120.81  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
 11J  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 11J  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 11J  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 11J  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 11J  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 11J  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 11J  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 11J  CONST_08  C14  C10  C9   C8   180.00   0.0  0
 11J  CONST_09  C11  C12  C13  C8     0.00   0.0  0
 11J  CONST_10  C12  C13  C8   C9     0.00   0.0  0
 11J  CONST_11  C12  C11  C10  C9     0.00   0.0  0
 11J  CONST_14  C13  C8   C9   C10    0.00   0.0  0
 11J  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 11J  CONST_16  C16  C15  C14  C10  180.00   0.0  0
 11J  CONST_17  C18  C19  C14  C10  180.00   0.0  0
 11J  CONST_20  C14  C10  C11  C12  180.00   0.0  0
 11J  CONST_21  C17  C16  C15  C14    0.00   0.0  0
 11J  CONST_22  C17  C18  C19  C14    0.00   0.0  0
 11J  CONST_23  C18  C19  C14  C15    0.00   0.0  0
 11J  CONST_24  C18  C17  C16  C15    0.00   0.0  0
 11J  CONST_25  C19  C14  C15  C16    0.00   0.0  0
 11J  CONST_26  C19  C18  C17  C16    0.00   0.0  0
 11J  CONST_27  C3   C2   C1   I    180.00   0.0  0
 11J  CONST_28  C5   C6   C1   I    180.00   0.0  0
 11J  CONST_29  C10  C9   C8   N    180.00   0.0  0
 11J  CONST_30  C12  C13  C8   N    180.00   0.0  0
 11J  CONST_31  C7   C2   C3   C4   180.00   0.0  0
 11J  CONST_32  C7   C2   C1   C6   180.00   0.0  0
 11J  CONST_33  H3   C3   C2   C1   180.00   0.0  0
 11J  CONST_34  H5   C5   C6   C1   180.00   0.0  0
 11J  CONST_35  H6   C6   C1   C2   180.00   0.0  0
 11J  CONST_36  H4   C4   C3   C2   180.00   0.0  0
 11J  CONST_37  H12  C12  C13  C8   180.00   0.0  0
 11J  CONST_38  H13  C13  C8   C9   180.00   0.0  0
 11J  CONST_39  H11  C11  C10  C9   180.00   0.0  0
 11J  CONST_40  H15  C15  C14  C10    0.00   0.0  0
 11J  CONST_41  H19  C19  C14  C10    0.00   0.0  0
 11J  CONST_42  H9   C9   C10  C11  180.00   0.0  0
 11J  CONST_43  H16  C16  C15  C14  180.00   0.0  0
 11J  CONST_44  H18  C18  C19  C14  180.00   0.0  0
 11J  CONST_45  H17  C17  C16  C15  180.00   0.0  0
 11J  CONST_46  C8   N    C7   C2   180.00   0.0  0
 11J  CONST_47  C9   C8   N    C7   180.00   0.0  0
 11J  CONST_48  C13  C8   N    C7     0.00   0.0  0
 11J  CONST_49  HN   N    C8   C9     0.00   0.0  0
 11J  CONST_50  C8   N    C7   O      0.00   0.0  0
 11J  Var_01    C1   C2   C7   N    127.66  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
 11J  plan-1  I    0.020
 11J  plan-1  C1   0.020
 11J  plan-1  C2   0.020
 11J  plan-1  C3   0.020
 11J  plan-1  C4   0.020
 11J  plan-1  C5   0.020
 11J  plan-1  C6   0.020
 11J  plan-1  C7   0.020
 11J  plan-1  H3   0.020
 11J  plan-1  H4   0.020
 11J  plan-1  H5   0.020
 11J  plan-1  H6   0.020
 11J  plan-2  N    0.020
 11J  plan-2  C8   0.020
 11J  plan-2  C9   0.020
 11J  plan-2  C10  0.020
 11J  plan-2  C11  0.020
 11J  plan-2  C12  0.020
 11J  plan-2  C13  0.020
 11J  plan-2  C14  0.020
 11J  plan-2  H9   0.020
 11J  plan-2  H11  0.020
 11J  plan-2  H12  0.020
 11J  plan-2  H13  0.020
 11J  plan-3  C10  0.020
 11J  plan-3  C14  0.020
 11J  plan-3  C15  0.020
 11J  plan-3  C16  0.020
 11J  plan-3  C17  0.020
 11J  plan-3  C18  0.020
 11J  plan-3  C19  0.020
 11J  plan-3  H15  0.020
 11J  plan-3  H16  0.020
 11J  plan-3  H17  0.020
 11J  plan-3  H18  0.020
 11J  plan-3  H19  0.020
 11J  plan-4  N    0.020
 11J  plan-4  O    0.020
 11J  plan-4  C2   0.020
 11J  plan-4  C7   0.020
 11J  plan-4  C8   0.020
 11J  plan-4  HN   0.020

