# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:42:48 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\N=C(C(=O)OC)/c1ccccc1COc2cc(C)c(I)cc2C
#
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
 IKR  IKR  'methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate'  ligand  45  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IKR
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
 IKR  C1    C  CR6   0  -0.304   3.1860   0.5589  -0.5672
 IKR  C2    C  CR6   0   0.164   2.2382  -0.4330  -0.7831
 IKR  C3    C  CR16  0  -0.428   0.9071  -0.1113  -0.5064
 IKR  C4    C  CR6   0   0.399   0.5410   1.1429  -0.0357
 IKR  C5    C  CR6   0  -0.017   1.5079   2.1338   0.1811
 IKR  C6    C  CR16  0  -0.246   2.8279   1.8163  -0.0924
 IKR  C11   C  CH3   0  -0.713   1.1195   3.4896   0.6895
 IKR  O15   O  O2    0  -0.471  -0.7281   1.4976   0.2451
 IKR  C16   C  CH2   0  -0.237  -1.7732   0.6094  -0.0772
 IKR  C17   C  CR6   0   0.061  -3.0916   1.2841   0.1860
 IKR  C20   C  CR6   0   0.079  -4.2432   0.5127   0.3637
 IKR  C21   C  CR16  0  -0.263  -5.4696   1.1281   0.5919
 IKR  C22   C  CR16  0  -0.256  -5.5671   2.5095   0.6381
 IKR  C23   C  CR16  0  -0.240  -4.4272   3.2789   0.4597
 IKR  C24   C  CR16  0  -0.306  -3.2003   2.6705   0.2359
 IKR  C29   C  C     0  -0.071  -4.2040  -0.9671   0.3068
 IKR  C30   C  C     0   0.580  -4.3675  -1.7067   1.5917
 IKR  O31   O  O2    0  -0.444  -4.3861  -3.0146   1.4430
 IKR  C32   C  CH3   0  -0.426  -4.5437  -3.8049   2.6238
 IKR  O36   O  O     0  -0.427  -4.4681  -1.1326   2.6470
 IKR  N37   N  N     0  -0.032  -4.0584  -1.6707  -0.7453
 IKR  O38   O  O2    0  -0.370  -3.9219  -0.9468  -1.8624
 IKR  C39   C  CH3   0  -0.396  -3.7484  -1.7942  -2.9932
 IKR  C40   C  CH3   0  -0.733   2.5749  -1.8035  -1.2880
 IKR  I1    I  I     0   0.033   5.2287   0.2001  -0.9528
 IKR  H3    H  HCR6  0   0.281   0.1635  -0.8818  -0.6627
 IKR  H6    H  HCR6  0   0.269   3.5843   2.5742   0.0667
 IKR  H11   H  HCH3  0   0.247   0.6711   3.4332   1.6828
 IKR  H11A  H  HCH3  0   0.247   1.9891   4.1412   0.7530
 IKR  H11B  H  HCH3  0   0.247   0.3894   3.9696   0.0360
 IKR  H16   H  HCH2  0   0.251  -1.7119   0.3197  -1.1331
 IKR  H16A  H  HCH2  0   0.243  -1.6908  -0.3068   0.5192
 IKR  H21   H  HCR6  0   0.262  -6.3546   0.5202   0.7326
 IKR  H22   H  HCR6  0   0.262  -6.5251   2.9794   0.8163
 IKR  H23   H  HCR6  0   0.262  -4.4888   4.3586   0.4951
 IKR  H24   H  HCR6  0   0.261  -2.3239   3.2896   0.1034
 IKR  H32   H  HCH3  0   0.257  -4.5473  -4.8375   2.2890
 IKR  H32A  H  HCH3  0   0.244  -3.7175  -3.6512   3.3171
 IKR  H32B  H  HCH3  0   0.244  -5.4845  -3.5829   3.1262
 IKR  H39   H  HCH3  0   0.235  -2.8427  -2.3948  -2.9032
 IKR  H39A  H  HCH3  0   0.237  -4.6100  -2.4484  -3.1313
 IKR  H39B  H  HCH3  0   0.249  -3.6576  -1.1312  -3.8497
 IKR  H40   H  HCH3  0   0.254   3.2738  -2.3141  -0.6237
 IKR  H40A  H  HCH3  0   0.257   1.6800  -2.4182  -1.3650
 IKR  H40B  H  HCH3  0   0.255   3.0383  -1.7632  -2.2751

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
 IKR  C1   C2    aromatic  1.389  0.020  1.389
 IKR  C1   C6    aromatic  1.391  0.020  1.391
 IKR  C1   I1    single    2.110  0.020  2.110
 IKR  C2   C3    aromatic  1.397  0.020  1.397
 IKR  C2   C40   single    1.499  0.020  1.499
 IKR  C3   C4    aromatic  1.389  0.020  1.389
 IKR  C4   C5    aromatic  1.401  0.020  1.401
 IKR  C4   O15   single    1.347  0.020  1.347
 IKR  C5   C6    aromatic  1.385  0.020  1.385
 IKR  C5   C11   single    1.499  0.020  1.499
 IKR  O15  C16   single    1.409  0.020  1.409
 IKR  C16  C17   single    1.504  0.020  1.504
 IKR  C17  C20   aromatic  1.397  0.020  1.397
 IKR  C17  C24   aromatic  1.392  0.020  1.392
 IKR  C20  C21   aromatic  1.391  0.020  1.391
 IKR  C20  C29   single    1.481  0.020  1.481
 IKR  C21  C22   aromatic  1.386  0.020  1.386
 IKR  C22  C23   aromatic  1.387  0.020  1.387
 IKR  C23  C24   aromatic  1.388  0.020  1.388
 IKR  C29  C30   single    1.492  0.020  1.492
 IKR  C29  N37   double    1.274  0.020  1.274
 IKR  C30  O31   single    1.317  0.020  1.317
 IKR  C30  O36   double    1.205  0.020  1.205
 IKR  O31  C32   single    1.430  0.020  1.430
 IKR  N37  O38   single    1.338  0.020  1.338
 IKR  O38  C39   single    1.424  0.020  1.424
 IKR  C3   H3    single    0.930  0.020  1.080
 IKR  C6   H6    single    0.930  0.020  1.080
 IKR  C11  H11   single    0.970  0.020  1.090
 IKR  C11  H11A  single    0.970  0.020  1.090
 IKR  C11  H11B  single    0.970  0.020  1.090
 IKR  C16  H16   single    0.970  0.020  1.090
 IKR  C16  H16A  single    0.970  0.020  1.090
 IKR  C21  H21   single    0.930  0.020  1.080
 IKR  C22  H22   single    0.930  0.020  1.080
 IKR  C23  H23   single    0.930  0.020  1.080
 IKR  C24  H24   single    0.930  0.020  1.080
 IKR  C32  H32   single    0.970  0.020  1.090
 IKR  C32  H32A  single    0.970  0.020  1.090
 IKR  C32  H32B  single    0.970  0.020  1.090
 IKR  C39  H39   single    0.970  0.020  1.090
 IKR  C39  H39A  single    0.970  0.020  1.090
 IKR  C39  H39B  single    0.970  0.020  1.090
 IKR  C40  H40   single    0.970  0.020  1.090
 IKR  C40  H40A  single    0.970  0.020  1.090
 IKR  C40  H40B  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
 IKR  I1    C1   C6    117.74  3.000
 IKR  I1    C1   C2    120.73  3.000
 IKR  C6    C1   C2    121.53  3.000
 IKR  C40   C2   C3    119.43  3.000
 IKR  C40   C2   C1    123.51  3.000
 IKR  C3    C2   C1    117.06  3.000
 IKR  H3    C3   C4    120.72  3.000
 IKR  H3    C3   C2    117.53  3.000
 IKR  C4    C3   C2    121.75  3.000
 IKR  O15   C4   C5    115.56  3.000
 IKR  O15   C4   C3    123.83  3.000
 IKR  C5    C4   C3    120.61  3.000
 IKR  C11   C5   C6    121.41  3.000
 IKR  C11   C5   C4    120.88  3.000
 IKR  C6    C5   C4    117.70  3.000
 IKR  H6    C6   C5    118.45  3.000
 IKR  H6    C6   C1    120.21  3.000
 IKR  C5    C6   C1    121.34  3.000
 IKR  H11B  C11  H11A  107.82  3.000
 IKR  H11B  C11  H11   107.03  3.000
 IKR  H11A  C11  H11   107.83  3.000
 IKR  H11B  C11  C5    111.60  3.000
 IKR  H11A  C11  C5    110.75  3.000
 IKR  H11   C11  C5    111.62  3.000
 IKR  C16   O15  C4    119.02  3.000
 IKR  H16A  C16  H16   107.39  3.000
 IKR  H16A  C16  C17   110.22  3.000
 IKR  H16   C16  C17   109.63  3.000
 IKR  H16A  C16  O15   110.28  3.000
 IKR  H16   C16  O15   110.20  3.000
 IKR  C17   C16  O15   109.11  3.000
 IKR  C24   C17  C20   118.75  3.000
 IKR  C24   C17  C16   121.44  3.000
 IKR  C20   C17  C16   119.80  3.000
 IKR  C29   C20  C21   118.13  3.000
 IKR  C29   C20  C17   121.65  3.000
 IKR  C21   C20  C17   120.21  3.000
 IKR  H21   C21  C22   119.86  3.000
 IKR  H21   C21  C20   119.57  3.000
 IKR  C22   C21  C20   120.57  3.000
 IKR  H22   C22  C23   120.54  3.000
 IKR  H22   C22  C21   120.05  3.000
 IKR  C23   C22  C21   119.40  3.000
 IKR  H23   C23  C24   119.55  3.000
 IKR  H23   C23  C22   120.16  3.000
 IKR  C24   C23  C22   120.29  3.000
 IKR  H24   C24  C23   119.04  3.000
 IKR  H24   C24  C17   120.18  3.000
 IKR  C23   C24  C17   120.77  3.000
 IKR  N37   C29  C30   116.75  3.000
 IKR  N37   C29  C20   125.90  3.000
 IKR  C30   C29  C20   117.34  3.000
 IKR  O36   C30  O31   124.81  3.000
 IKR  O36   C30  C29   121.81  3.000
 IKR  O31   C30  C29   113.38  3.000
 IKR  C32   O31  C30   117.22  3.000
 IKR  H32B  C32  H32A  109.43  3.000
 IKR  H32B  C32  H32   109.46  3.000
 IKR  H32A  C32  H32   109.45  3.000
 IKR  H32B  C32  O31   111.32  3.000
 IKR  H32A  C32  O31   111.35  3.000
 IKR  H32   C32  O31   105.75  3.000
 IKR  O38   N37  C29   113.72  3.000
 IKR  C39   O38  N37   110.70  3.000
 IKR  H39B  C39  H39A  109.40  3.000
 IKR  H39B  C39  H39   109.36  3.000
 IKR  H39A  C39  H39   109.64  3.000
 IKR  H39B  C39  O38   105.84  3.000
 IKR  H39A  C39  O38   111.18  3.000
 IKR  H39   C39  O38   111.31  3.000
 IKR  H40B  C40  H40A  107.81  3.000
 IKR  H40B  C40  H40   107.22  3.000
 IKR  H40A  C40  H40   107.78  3.000
 IKR  H40B  C40  C2    111.49  3.000
 IKR  H40A  C40  C2    110.82  3.000
 IKR  H40   C40  C2    111.52  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
 IKR  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 IKR  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 IKR  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 IKR  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 IKR  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 IKR  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 IKR  CONST_07  C22  C21  C20  C17     0.00   0.0  0
 IKR  CONST_08  C22  C23  C24  C17     0.00   0.0  0
 IKR  CONST_09  C23  C24  C17  C20     0.00   0.0  0
 IKR  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 IKR  CONST_11  C24  C17  C20  C21     0.00   0.0  0
 IKR  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 IKR  CONST_13  C11  C5   C6   C1    180.00   0.0  0
 IKR  CONST_14  O15  C4   C3   C2    180.00   0.0  0
 IKR  CONST_15  I1   C1   C2   C3    180.00   0.0  0
 IKR  CONST_16  C11  C5   C4   C3    180.00   0.0  0
 IKR  CONST_17  C40  C2   C3   C4    180.00   0.0  0
 IKR  CONST_18  I1   C1   C6   C5    180.00   0.0  0
 IKR  CONST_19  C40  C2   C1   C6    180.00   0.0  0
 IKR  CONST_20  O15  C4   C5   C6    180.00   0.0  0
 IKR  CONST_21  C21  C20  C17  C16   180.00   0.0  0
 IKR  CONST_22  C23  C24  C17  C16   180.00   0.0  0
 IKR  CONST_23  C29  C20  C21  C22   180.00   0.0  0
 IKR  CONST_24  C29  C20  C17  C24   180.00   0.0  0
 IKR  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 IKR  CONST_26  H6   C6   C1   C2    180.00   0.0  0
 IKR  CONST_27  H21  C21  C20  C17   180.00   0.0  0
 IKR  CONST_28  H23  C23  C24  C17   180.00   0.0  0
 IKR  CONST_29  H24  C24  C17  C20   180.00   0.0  0
 IKR  CONST_30  H22  C22  C21  C20   180.00   0.0  0
 IKR  Var_01    C17  C16  O15  C4   -173.72  30.0  3
 IKR  Var_02    C20  C17  C16  O15  -159.39  30.0  2
 IKR  Var_03    C30  C29  C20  C17   107.91  30.0  2
 IKR  Var_04    H40  C40  C2   C1     58.95  30.0  2
 IKR  Var_05    H11  C11  C5   C4     62.51  30.0  2
 IKR  Var_06    O31  C30  C29  C20   176.85  30.0  2
 IKR  Var_07    H32  C32  O31  C30   179.24  30.0  3
 IKR  Var_08    H39  C39  O38  N37   -61.89  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
 IKR  plan-1  C1   0.020
 IKR  plan-1  C2   0.020
 IKR  plan-1  C3   0.020
 IKR  plan-1  C4   0.020
 IKR  plan-1  C5   0.020
 IKR  plan-1  C6   0.020
 IKR  plan-1  C11  0.020
 IKR  plan-1  O15  0.020
 IKR  plan-1  C40  0.020
 IKR  plan-1  I1   0.020
 IKR  plan-1  H3   0.020
 IKR  plan-1  H6   0.020
 IKR  plan-2  C16  0.020
 IKR  plan-2  C17  0.020
 IKR  plan-2  C20  0.020
 IKR  plan-2  C21  0.020
 IKR  plan-2  C22  0.020
 IKR  plan-2  C23  0.020
 IKR  plan-2  C24  0.020
 IKR  plan-2  C29  0.020
 IKR  plan-2  H21  0.020
 IKR  plan-2  H22  0.020
 IKR  plan-2  H23  0.020
 IKR  plan-2  H24  0.020
 IKR  plan-3  C20  0.020
 IKR  plan-3  C29  0.020
 IKR  plan-3  C30  0.020
 IKR  plan-3  N37  0.020
 IKR  plan-3  O38  0.020
 IKR  plan-4  C29  0.020
 IKR  plan-4  C30  0.020
 IKR  plan-4  O31  0.020
 IKR  plan-4  O36  0.020

