# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 12:10:23 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)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
 K09  K09  5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole  ligand  51  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K09
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
 K09  C01  C  CH3   0  -0.764   1.3491   2.9259  -0.4997
 K09  C02  C  CR5   0   0.011   1.0676   1.4690  -0.3746
 K09  C03  C  CR5   0   0.060   1.9542   0.4498  -0.4509
 K09  C04  C  CR56  0   0.102   1.2385  -0.8089  -0.2517
 K09  C05  C  CR56  0   0.046  -0.1306  -0.5351  -0.0750
 K09  C06  C  CR5   0   0.141  -0.2876   0.9265  -0.1711
 K09  C07  C  C1    0  -0.388  -1.3774   1.7107  -0.0848
 K09  C08  C  CR6   0   0.078  -2.7875   1.3250  -0.0137
 K09  C09  C  CR16  0  -0.276  -3.6385   1.9871   0.8722
 K09  C10  C  CR16  0  -0.321  -4.9833   1.6569   0.9453
 K09  C11  C  CR6   0   0.166  -5.5326   0.6818   0.1172
 K09  C12  C  CR16  0  -0.291  -4.6879   0.0499  -0.7964
 K09  C13  C  CR16  0  -0.302  -3.3417   0.3639  -0.8629
 K09  C14  C  CH1   0  -0.330  -6.9970   0.3236   0.2006
 K09  C15  C  CH3   0  -0.644  -7.7138   0.5746  -1.1257
 K09  C16  C  CH3   0  -0.643  -7.1854  -1.1233   0.6583
 K09  C17  C  CR16  0  -0.331  -1.0034  -1.5715   0.2104
 K09  C18  C  CR16  0  -0.427  -0.5243  -2.8778   0.2788
 K09  C19  C  CR6   0   0.544   0.8200  -3.1143   0.0617
 K09  C20  C  CR16  0  -0.522   1.7299  -2.1031  -0.1979
 K09  F21  F  F     0  -0.319   1.2684  -4.3802   0.1144
 K09  C22  C  CH2   0  -0.556   3.4291   0.5183  -0.6541
 K09  C23  C  CH2   0  -0.521   4.1906   0.3245   0.6688
 K09  C24  C  CR5   0   0.500   5.6563   0.2685   0.4495
 K09  N25  N  N     0  -0.342   6.3342  -0.6982  -0.1248
 K09  N26  N  N     0  -0.145   7.6099  -0.3113  -0.1330
 K09  N27  N  N     0  -0.080   7.7463   0.8363   0.4039
 K09  N28  N  NR15  0  -0.468   6.5356   1.2169   0.7733
 K09  H1   H  HCH3  0   0.251   1.0738   3.4620   0.4111
 K09  H2   H  HCH3  0   0.255   2.4036   3.1183  -0.6875
 K09  H3   H  HCH3  0   0.250   0.7810   3.3740  -1.3172
 K09  H5   H  H     0   0.269  -1.2047   2.7831  -0.0668
 K09  H7   H  HCR6  0   0.253  -3.2405   2.7604   1.5186
 K09  H8   H  HCR6  0   0.251  -5.6195   2.1728   1.6548
 K09  H9   H  HCR6  0   0.250  -5.0860  -0.6957  -1.4748
 K09  H10  H  HCR6  0   0.265  -2.7161  -0.1275  -1.5975
 K09  H11  H  HCH1  0   0.242  -7.4510   0.9727   0.9552
 K09  H12  H  HCH3  0   0.220  -7.3133  -0.0570  -1.9211
 K09  H13  H  HCH3  0   0.232  -8.7780   0.3525  -1.0332
 K09  H14  H  HCH3  0   0.232  -7.6132   1.6132  -1.4430
 K09  H15  H  HCH3  0   0.232  -6.7073  -1.3043   1.6217
 K09  H16  H  HCH3  0   0.231  -8.2465  -1.3559   0.7617
 K09  H17  H  HCH3  0   0.220  -6.7620  -1.8256  -0.0624
 K09  H18  H  HCR6  0   0.267  -2.0548  -1.3967   0.3869
 K09  H19  H  HCR6  0   0.276  -1.1936  -3.6994   0.4966
 K09  H20  H  HCR6  0   0.263   2.7791  -2.3304  -0.3421
 K09  H21  H  HCH2  0   0.267   3.7403  -0.2540  -1.3627
 K09  H22  H  HCH2  0   0.274   3.7154   1.4742  -1.0948
 K09  H23  H  HCH2  0   0.287   3.9510   1.1362   1.3566
 K09  H24  H  HCH2  0   0.289   3.8801  -0.6042   1.1502
 K09  H25  H  HNR5  0   0.448   6.3880   2.1041   1.2345

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
 K09  F21  C19  single    1.344  0.020  1.344
 K09  C19  C20  aromatic  1.385  0.020  1.385
 K09  C19  C18  aromatic  1.382  0.020  1.382
 K09  C20  C04  aromatic  1.385  0.020  1.385
 K09  C22  C23  single    1.539  0.020  1.539
 K09  C22  C03  single    1.490  0.020  1.490
 K09  C18  C17  aromatic  1.393  0.020  1.393
 K09  C23  C24  single    1.483  0.020  1.483
 K09  C04  C03  single    1.462  0.020  1.462
 K09  C04  C05  aromatic  1.407  0.020  1.407
 K09  C03  C02  double    1.353  0.020  1.353
 K09  C17  C05  aromatic  1.385  0.020  1.385
 K09  C05  C06  single    1.473  0.020  1.473
 K09  C24  N28  aromatic  1.333  0.020  1.333
 K09  C24  N25  aromatic  1.313  0.020  1.313
 K09  C02  C06  single    1.474  0.020  1.474
 K09  C02  C01  single    1.489  0.020  1.489
 K09  C06  C07  double    1.345  0.020  1.345
 K09  C13  C12  aromatic  1.384  0.020  1.384
 K09  C13  C08  aromatic  1.397  0.020  1.397
 K09  N28  N27  aromatic  1.322  0.020  1.322
 K09  N25  N26  aromatic  1.333  0.020  1.333
 K09  C12  C11  aromatic  1.396  0.020  1.396
 K09  C07  C08  single    1.464  0.020  1.464
 K09  C08  C09  aromatic  1.395  0.020  1.395
 K09  N27  N26  aromatic  1.274  0.020  1.274
 K09  C11  C14  single    1.510  0.020  1.510
 K09  C11  C10  aromatic  1.392  0.020  1.392
 K09  C14  C16  single    1.529  0.020  1.529
 K09  C14  C15  single    1.528  0.020  1.528
 K09  C09  C10  aromatic  1.387  0.020  1.387
 K09  C01  H1   single    0.970  0.020  1.090
 K09  C01  H2   single    0.970  0.020  1.090
 K09  C01  H3   single    0.970  0.020  1.090
 K09  C07  H5   single    0.930  0.020  1.080
 K09  C09  H7   single    0.930  0.020  1.080
 K09  C10  H8   single    0.930  0.020  1.080
 K09  C12  H9   single    0.930  0.020  1.080
 K09  C13  H10  single    0.930  0.020  1.080
 K09  C14  H11  single    0.970  0.020  1.090
 K09  C15  H12  single    0.970  0.020  1.090
 K09  C15  H13  single    0.970  0.020  1.090
 K09  C15  H14  single    0.970  0.020  1.090
 K09  C16  H15  single    0.970  0.020  1.090
 K09  C16  H16  single    0.970  0.020  1.090
 K09  C16  H17  single    0.970  0.020  1.090
 K09  C17  H18  single    0.930  0.020  1.080
 K09  C18  H19  single    0.930  0.020  1.080
 K09  C20  H20  single    0.930  0.020  1.080
 K09  C22  H21  single    0.970  0.020  1.090
 K09  C22  H22  single    0.970  0.020  1.090
 K09  C23  H23  single    0.970  0.020  1.090
 K09  C23  H24  single    0.970  0.020  1.090
 K09  N28  H25  single    0.860  0.020  1.020

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
 K09  H3   C01  H2   107.60  3.000
 K09  H3   C01  H1   106.97  3.000
 K09  H2   C01  H1   107.54  3.000
 K09  H3   C01  C02  111.47  3.000
 K09  H2   C01  C02  111.76  3.000
 K09  H1   C01  C02  111.26  3.000
 K09  C06  C02  C03  109.45  3.000
 K09  C06  C02  C01  123.06  3.000
 K09  C03  C02  C01  127.47  3.000
 K09  C22  C03  C04  122.87  3.000
 K09  C04  C03  C02  108.67  3.000
 K09  C22  C03  C02  128.43  3.000
 K09  C20  C04  C05  121.46  3.000
 K09  C05  C04  C03  109.02  3.000
 K09  C20  C04  C03  129.50  3.000
 K09  C17  C05  C06  133.54  3.000
 K09  C06  C05  C04  106.77  3.000
 K09  C17  C05  C04  119.57  3.000
 K09  C07  C06  C05  131.33  3.000
 K09  C07  C06  C02  122.62  3.000
 K09  C05  C06  C02  106.04  3.000
 K09  H5   C07  C08  114.36  3.000
 K09  H5   C07  C06  116.59  3.000
 K09  C08  C07  C06  129.05  3.000
 K09  C13  C08  C09  118.06  3.000
 K09  C09  C08  C07  119.56  3.000
 K09  C13  C08  C07  122.27  3.000
 K09  H7   C09  C10  119.65  3.000
 K09  H7   C09  C08  119.56  3.000
 K09  C10  C09  C08  120.79  3.000
 K09  H8   C10  C11  119.42  3.000
 K09  H8   C10  C09  119.37  3.000
 K09  C11  C10  C09  121.20  3.000
 K09  C14  C11  C12  121.05  3.000
 K09  C14  C11  C10  121.06  3.000
 K09  C12  C11  C10  117.89  3.000
 K09  H9   C12  C13  118.90  3.000
 K09  H9   C12  C11  119.93  3.000
 K09  C13  C12  C11  121.17  3.000
 K09  H10  C13  C12  119.45  3.000
 K09  H10  C13  C08  119.69  3.000
 K09  C12  C13  C08  120.84  3.000
 K09  H11  C14  C16  107.69  3.000
 K09  H11  C14  C15  107.85  3.000
 K09  C16  C14  C15  110.94  3.000
 K09  H11  C14  C11  107.45  3.000
 K09  C15  C14  C11  111.59  3.000
 K09  C16  C14  C11  111.13  3.000
 K09  H14  C15  H13  107.96  3.000
 K09  H14  C15  H12  107.77  3.000
 K09  H13  C15  H12  107.57  3.000
 K09  H14  C15  C14  111.44  3.000
 K09  H13  C15  C14  110.52  3.000
 K09  H12  C15  C14  111.42  3.000
 K09  H17  C16  H16  107.61  3.000
 K09  H17  C16  H15  107.84  3.000
 K09  H16  C16  H15  107.89  3.000
 K09  H17  C16  C14  111.30  3.000
 K09  H16  C16  C14  110.48  3.000
 K09  H15  C16  C14  111.55  3.000
 K09  H18  C17  C18  118.58  3.000
 K09  H18  C17  C05  121.73  3.000
 K09  C18  C17  C05  119.68  3.000
 K09  H19  C18  C19  120.23  3.000
 K09  H19  C18  C17  120.62  3.000
 K09  C19  C18  C17  119.16  3.000
 K09  F21  C19  C20  118.42  3.000
 K09  C20  C19  C18  122.93  3.000
 K09  F21  C19  C18  118.65  3.000
 K09  H20  C20  C19  120.54  3.000
 K09  H20  C20  C04  122.30  3.000
 K09  C19  C20  C04  117.15  3.000
 K09  H22  C22  H21  106.41  3.000
 K09  H22  C22  C23  109.14  3.000
 K09  H21  C22  C23  109.11  3.000
 K09  H22  C22  C03  110.79  3.000
 K09  H21  C22  C03  109.72  3.000
 K09  C23  C22  C03  111.52  3.000
 K09  H24  C23  H23  107.02  3.000
 K09  H24  C23  C24  108.32  3.000
 K09  H23  C23  C24  109.79  3.000
 K09  H24  C23  C22  110.23  3.000
 K09  H23  C23  C22  109.86  3.000
 K09  C24  C23  C22  111.51  3.000
 K09  N28  C24  N25  106.82  3.000
 K09  N25  C24  C23  127.07  3.000
 K09  N28  C24  C23  126.09  3.000
 K09  N26  N25  C24  106.45  3.000
 K09  N27  N26  N25  111.17  3.000
 K09  N28  N27  N26  106.20  3.000
 K09  H25  N28  N27  120.93  3.000
 K09  H25  N28  C24  129.71  3.000
 K09  N27  N28  C24  109.36  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
 K09  CONST_01  C18  C19  C20  C04     0.00   0.0  0
 K09  CONST_02  C18  C17  C05  C04     0.00   0.0  0
 K09  CONST_03  C19  C20  C04  C05     0.00   0.0  0
 K09  CONST_04  C19  C18  C17  C05     0.00   0.0  0
 K09  CONST_05  C11  C12  C13  C08     0.00   0.0  0
 K09  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 K09  CONST_07  C12  C13  C08  C09     0.00   0.0  0
 K09  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 K09  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 K09  CONST_10  C13  C08  C09  C10     0.00   0.0  0
 K09  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 K09  CONST_12  C20  C04  C05  C17     0.00   0.0  0
 K09  CONST_13  N26  N27  N28  C24     0.00   0.0  0
 K09  CONST_14  N27  N26  N25  C24     0.00   0.0  0
 K09  CONST_15  N27  N28  C24  N25     0.00   0.0  0
 K09  CONST_16  N28  N27  N26  N25     0.00   0.0  0
 K09  CONST_17  N28  C24  N25  N26     0.00   0.0  0
 K09  CONST_18  F21  C19  C20  C04   180.00   0.0  0
 K09  CONST_19  C12  C13  C08  C07   180.00   0.0  0
 K09  CONST_20  C10  C09  C08  C07   180.00   0.0  0
 K09  CONST_21  C14  C11  C10  C09   180.00   0.0  0
 K09  CONST_22  C14  C11  C12  C13   180.00   0.0  0
 K09  CONST_23  F21  C19  C18  C17   180.00   0.0  0
 K09  CONST_24  N27  N28  C24  C23   180.00   0.0  0
 K09  CONST_25  N26  N25  C24  C23   180.00   0.0  0
 K09  CONST_26  H20  C20  C04  C03     0.00   0.0  0
 K09  CONST_27  H18  C17  C05  C04   180.00   0.0  0
 K09  CONST_28  H19  C18  C17  C05   180.00   0.0  0
 K09  CONST_29  H9   C12  C13  C08   180.00   0.0  0
 K09  CONST_30  H8   C10  C09  C08   180.00   0.0  0
 K09  CONST_31  H10  C13  C08  C09   180.00   0.0  0
 K09  CONST_32  H7   C09  C10  C11   180.00   0.0  0
 K09  CONST_33  H25  N28  C24  N25   180.00   0.0  0
 K09  Var_01    C08  C07  C06  C02   173.53  30.0  2
 K09  Var_02    C13  C08  C07  C06   -46.15  30.0  2
 K09  Var_03    C23  C22  C03  C02   101.29  30.0  2
 K09  Var_04    C24  C23  C22  C03   174.79  30.0  3
 K09  Var_05    C16  C14  C11  C10  -115.76  30.0  2
 K09  Var_06    N28  C24  C23  C22   107.79  30.0  2
 K09  Var_07    H1   C01  C02  C03  -119.25  30.0  3
 K09  Var_08    H15  C16  C14  C11    57.24  30.0  3
 K09  Var_09    H12  C15  C14  C11    62.99  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
 K09  plan-1  C23  0.020
 K09  plan-1  C24  0.020
 K09  plan-1  N25  0.020
 K09  plan-1  N26  0.020
 K09  plan-1  N27  0.020
 K09  plan-1  N28  0.020
 K09  plan-1  H25  0.020
 K09  plan-2  C07  0.020
 K09  plan-2  C08  0.020
 K09  plan-2  C09  0.020
 K09  plan-2  C10  0.020
 K09  plan-2  C11  0.020
 K09  plan-2  C12  0.020
 K09  plan-2  C13  0.020
 K09  plan-2  C14  0.020
 K09  plan-2  H7   0.020
 K09  plan-2  H8   0.020
 K09  plan-2  H9   0.020
 K09  plan-2  H10  0.020
 K09  plan-3  C01  0.020
 K09  plan-3  C02  0.020
 K09  plan-3  C03  0.020
 K09  plan-3  C04  0.020
 K09  plan-3  C05  0.020
 K09  plan-3  C06  0.020
 K09  plan-3  C07  0.020
 K09  plan-3  C17  0.020
 K09  plan-3  C18  0.020
 K09  plan-3  C19  0.020
 K09  plan-3  C20  0.020
 K09  plan-3  F21  0.020
 K09  plan-3  C22  0.020
 K09  plan-3  H18  0.020
 K09  plan-3  H19  0.020
 K09  plan-3  H20  0.020

