# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:10:37 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 5-(2-{(1Z)-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)c4ccccc24)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
 K08  K08  5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole  ligand  51  27  .  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_K08
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
 K08  C01  C  CH3   0  -0.763   1.3352   2.6378  -0.6663
 K08  C02  C  CR5   0   0.008   1.0868   1.1731  -0.5565
 K08  C03  C  CR5   0   0.061   2.0026   0.1780  -0.5664
 K08  C04  C  CR56  0   0.080   1.3093  -1.1035  -0.4308
 K08  C05  C  CR56  0   0.055  -0.0732  -0.8645  -0.3190
 K08  C06  C  CR5   0   0.132  -0.2587   0.5970  -0.3795
 K08  C07  C  C1    0  -0.387  -1.3695   1.3550  -0.3334
 K08  C08  C  CR6   0   0.078  -2.7494   0.9561  -0.0543
 K08  C09  C  CR16  0  -0.297  -3.0873   0.1274   1.0148
 K08  C10  C  CR16  0  -0.315  -4.4116  -0.1983   1.2681
 K08  C11  C  CR6   0   0.165  -5.4429   0.2900   0.4707
 K08  C12  C  CR16  0  -0.299  -5.1041   1.1372  -0.5849
 K08  C13  C  CR16  0  -0.278  -3.7862   1.4775  -0.8340
 K08  C14  C  CH1   0  -0.328  -6.8815  -0.0725   0.7515
 K08  C15  C  CH3   0  -0.644  -7.7026   1.1610   1.1275
 K08  C16  C  CH3   0  -0.646  -7.5117  -0.8103  -0.4295
 K08  C17  C  CR16  0  -0.351  -0.9520  -1.9342  -0.2666
 K08  C18  C  CR16  0  -0.263  -0.4448  -3.2324  -0.2873
 K08  C19  C  CR16  0  -0.258   0.9231  -3.4619  -0.3663
 K08  C20  C  CR16  0  -0.347   1.8131  -2.3941  -0.4459
 K08  C21  C  CH2   0  -0.557   3.4851   0.2886  -0.6683
 K08  C22  C  CH2   0  -0.519   4.1551   0.1018   0.7053
 K08  C23  C  CR5   0   0.487   5.6335   0.1162   0.5986
 K08  N24  N  N     0  -0.339   6.4318  -0.9171   0.4655
 K08  N25  N  N     0  -0.146   7.6683  -0.4284   0.3601
 K08  N26  N  N     0  -0.077   7.6669   0.8440   0.4208
 K08  N27  N  NR15  0  -0.464   6.4041   1.2053   0.5690
 K08  H1   H  HCH3  0   0.250   1.0419   3.1623   0.2455
 K08  H2   H  HCH3  0   0.254   2.3859   2.8563  -0.8472
 K08  H3   H  HCH3  0   0.247   0.7632   3.0789  -1.4852
 K08  H4   H  H     0   0.267  -1.2400   2.4149  -0.5340
 K08  H5   H  HCR6  0   0.264  -2.3115  -0.2517   1.6683
 K08  H6   H  HCR6  0   0.251  -4.6460  -0.8403   2.1093
 K08  H7   H  HCR6  0   0.249  -5.8794   1.5475  -1.2211
 K08  H8   H  HCR6  0   0.253  -3.5548   2.1456  -1.6551
 K08  H9   H  HCH1  0   0.241  -6.8856  -0.7513   1.6098
 K08  H10  H  HCH3  0   0.221  -7.7535   1.8736   0.3019
 K08  H11  H  HCH3  0   0.231  -8.7252   0.8780   1.3818
 K08  H12  H  HCH3  0   0.231  -7.2747   1.6770   1.9878
 K08  H13  H  HCH3  0   0.220  -7.5691  -0.1725  -1.3136
 K08  H14  H  HCH3  0   0.233  -6.9399  -1.7000  -0.6961
 K08  H15  H  HCH3  0   0.232  -8.5268  -1.1273  -0.1856
 K08  H16  H  HCR6  0   0.257  -2.0216  -1.7870  -0.2149
 K08  H17  H  HCR6  0   0.254  -1.1294  -4.0691  -0.2409
 K08  H18  H  HCR6  0   0.254   1.2986  -4.4772  -0.3770
 K08  H19  H  HCR6  0   0.241   2.8777  -2.5773  -0.5313
 K08  H20  H  HCH2  0   0.266   3.8681  -0.4701  -1.3566
 K08  H21  H  HCH2  0   0.271   3.7733   1.2547  -1.0853
 K08  H22  H  HCH2  0   0.288   3.8238   0.8868   1.3868
 K08  H23  H  HCH2  0   0.286   3.8577  -0.8512   1.1433
 K08  H24  H  HNR5  0   0.448   6.1510   2.1804   0.6458

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
 K08  C21  C22  single    1.540  0.020  1.540
 K08  C21  C03  single    1.490  0.020  1.490
 K08  C20  C19  aromatic  1.392  0.020  1.392
 K08  C20  C04  aromatic  1.385  0.020  1.385
 K08  C22  C23  single    1.482  0.020  1.482
 K08  C19  C18  aromatic  1.389  0.020  1.389
 K08  C03  C04  single    1.463  0.020  1.463
 K08  C03  C02  double    1.352  0.020  1.352
 K08  C04  C05  aromatic  1.407  0.020  1.407
 K08  C18  C17  aromatic  1.394  0.020  1.394
 K08  C02  C01  single    1.490  0.020  1.490
 K08  C02  C06  single    1.474  0.020  1.474
 K08  C23  N27  aromatic  1.334  0.020  1.334
 K08  C23  N24  aromatic  1.313  0.020  1.313
 K08  C05  C17  aromatic  1.385  0.020  1.385
 K08  C05  C06  single    1.474  0.020  1.474
 K08  N27  N26  aromatic  1.322  0.020  1.322
 K08  C06  C07  double    1.346  0.020  1.346
 K08  N24  N25  aromatic  1.334  0.020  1.334
 K08  C13  C12  aromatic  1.384  0.020  1.384
 K08  C13  C08  aromatic  1.398  0.020  1.398
 K08  C07  C08  single    1.463  0.020  1.463
 K08  N26  N25  aromatic  1.274  0.020  1.274
 K08  C12  C11  aromatic  1.395  0.020  1.395
 K08  C08  C09  aromatic  1.394  0.020  1.394
 K08  C11  C14  single    1.510  0.020  1.510
 K08  C11  C10  aromatic  1.392  0.020  1.392
 K08  C09  C10  aromatic  1.387  0.020  1.387
 K08  C16  C14  single    1.528  0.020  1.528
 K08  C15  C14  single    1.529  0.020  1.529
 K08  C01  H1   single    0.970  0.020  1.090
 K08  C01  H2   single    0.970  0.020  1.090
 K08  C01  H3   single    0.970  0.020  1.090
 K08  C07  H4   single    0.930  0.020  1.080
 K08  C09  H5   single    0.930  0.020  1.080
 K08  C10  H6   single    0.930  0.020  1.080
 K08  C12  H7   single    0.930  0.020  1.080
 K08  C13  H8   single    0.930  0.020  1.080
 K08  C14  H9   single    0.970  0.020  1.090
 K08  C15  H10  single    0.970  0.020  1.090
 K08  C15  H11  single    0.970  0.020  1.090
 K08  C15  H12  single    0.970  0.020  1.090
 K08  C16  H13  single    0.970  0.020  1.090
 K08  C16  H14  single    0.970  0.020  1.090
 K08  C16  H15  single    0.970  0.020  1.090
 K08  C17  H16  single    0.930  0.020  1.080
 K08  C18  H17  single    0.930  0.020  1.080
 K08  C19  H18  single    0.930  0.020  1.080
 K08  C20  H19  single    0.930  0.020  1.080
 K08  C21  H20  single    0.970  0.020  1.090
 K08  C21  H21  single    0.970  0.020  1.090
 K08  C22  H22  single    0.970  0.020  1.090
 K08  C22  H23  single    0.970  0.020  1.090
 K08  N27  H24  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
 K08  H3   C01  H2   107.45  3.000
 K08  H3   C01  H1   106.94  3.000
 K08  H2   C01  H1   107.56  3.000
 K08  H3   C01  C02  111.41  3.000
 K08  H2   C01  C02  111.76  3.000
 K08  H1   C01  C02  111.47  3.000
 K08  C06  C02  C03  109.35  3.000
 K08  C06  C02  C01  123.04  3.000
 K08  C03  C02  C01  127.59  3.000
 K08  C21  C03  C04  122.87  3.000
 K08  C04  C03  C02  108.84  3.000
 K08  C21  C03  C02  128.28  3.000
 K08  C20  C04  C05  121.08  3.000
 K08  C05  C04  C03  108.91  3.000
 K08  C20  C04  C03  129.97  3.000
 K08  C17  C05  C06  133.40  3.000
 K08  C06  C05  C04  106.78  3.000
 K08  C17  C05  C04  119.66  3.000
 K08  C07  C06  C05  131.36  3.000
 K08  C07  C06  C02  122.51  3.000
 K08  C05  C06  C02  106.10  3.000
 K08  H4   C07  C08  114.43  3.000
 K08  H4   C07  C06  116.41  3.000
 K08  C08  C07  C06  129.16  3.000
 K08  C13  C08  C09  118.01  3.000
 K08  C09  C08  C07  122.47  3.000
 K08  C13  C08  C07  119.42  3.000
 K08  H5   C09  C10  119.44  3.000
 K08  H5   C09  C08  119.82  3.000
 K08  C10  C09  C08  120.73  3.000
 K08  H6   C10  C11  119.48  3.000
 K08  H6   C10  C09  119.16  3.000
 K08  C11  C10  C09  121.36  3.000
 K08  C14  C11  C12  121.18  3.000
 K08  C14  C11  C10  121.01  3.000
 K08  C12  C11  C10  117.81  3.000
 K08  H7   C12  C13  118.86  3.000
 K08  H7   C12  C11  120.02  3.000
 K08  C13  C12  C11  121.11  3.000
 K08  H8   C13  C12  119.43  3.000
 K08  H8   C13  C08  119.61  3.000
 K08  C12  C13  C08  120.95  3.000
 K08  H9   C14  C16  107.76  3.000
 K08  H9   C14  C15  107.80  3.000
 K08  C16  C14  C15  110.99  3.000
 K08  H9   C14  C11  107.36  3.000
 K08  C15  C14  C11  111.33  3.000
 K08  C16  C14  C11  111.41  3.000
 K08  H12  C15  H11  107.85  3.000
 K08  H12  C15  H10  107.82  3.000
 K08  H11  C15  H10  107.56  3.000
 K08  H12  C15  C14  111.41  3.000
 K08  H11  C15  C14  110.58  3.000
 K08  H10  C15  C14  111.45  3.000
 K08  H15  C16  H14  107.79  3.000
 K08  H15  C16  H13  107.56  3.000
 K08  H14  C16  H13  107.83  3.000
 K08  H15  C16  C14  110.55  3.000
 K08  H14  C16  C14  111.50  3.000
 K08  H13  C16  C14  111.43  3.000
 K08  H16  C17  C18  119.18  3.000
 K08  H16  C17  C05  121.63  3.000
 K08  C18  C17  C05  119.19  3.000
 K08  H17  C18  C19  119.85  3.000
 K08  H17  C18  C17  119.29  3.000
 K08  C19  C18  C17  120.86  3.000
 K08  H18  C19  C20  119.80  3.000
 K08  H18  C19  C18  119.80  3.000
 K08  C20  C19  C18  120.39  3.000
 K08  H19  C20  C19  120.18  3.000
 K08  H19  C20  C04  121.04  3.000
 K08  C19  C20  C04  118.77  3.000
 K08  H21  C21  H20  106.33  3.000
 K08  H21  C21  C22  109.48  3.000
 K08  H20  C21  C22  108.96  3.000
 K08  H21  C21  C03  110.77  3.000
 K08  H20  C21  C03  109.87  3.000
 K08  C22  C21  C03  111.28  3.000
 K08  H23  C22  H22  107.17  3.000
 K08  H23  C22  C23  108.03  3.000
 K08  H22  C22  C23  109.93  3.000
 K08  H23  C22  C21  110.23  3.000
 K08  H22  C22  C21  109.74  3.000
 K08  C23  C22  C21  111.63  3.000
 K08  N27  C23  N24  106.80  3.000
 K08  N24  C23  C22  127.32  3.000
 K08  N27  C23  C22  125.84  3.000
 K08  N25  N24  C23  106.46  3.000
 K08  N26  N25  N24  111.17  3.000
 K08  N27  N26  N25  106.23  3.000
 K08  H24  N27  N26  120.78  3.000
 K08  H24  N27  C23  129.89  3.000
 K08  N26  N27  C23  109.34  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
 K08  CONST_01  C18  C19  C20  C04     0.00   0.0  0
 K08  CONST_02  C18  C17  C05  C04     0.00   0.0  0
 K08  CONST_03  C19  C20  C04  C05     0.00   0.0  0
 K08  CONST_04  C19  C18  C17  C05     0.00   0.0  0
 K08  CONST_05  C11  C12  C13  C08     0.00   0.0  0
 K08  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 K08  CONST_07  C12  C13  C08  C09     0.00   0.0  0
 K08  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 K08  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 K08  CONST_10  C13  C08  C09  C10     0.00   0.0  0
 K08  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 K08  CONST_12  C20  C04  C05  C17     0.00   0.0  0
 K08  CONST_13  N25  N26  N27  C23     0.00   0.0  0
 K08  CONST_14  N26  N25  N24  C23     0.00   0.0  0
 K08  CONST_15  N26  N27  C23  N24     0.00   0.0  0
 K08  CONST_16  N27  N26  N25  N24     0.00   0.0  0
 K08  CONST_17  N27  C23  N24  N25     0.00   0.0  0
 K08  CONST_18  C12  C13  C08  C07   180.00   0.0  0
 K08  CONST_19  C10  C09  C08  C07   180.00   0.0  0
 K08  CONST_20  C14  C11  C10  C09   180.00   0.0  0
 K08  CONST_21  C14  C11  C12  C13   180.00   0.0  0
 K08  CONST_22  N26  N27  C23  C22   180.00   0.0  0
 K08  CONST_23  N25  N24  C23  C22   180.00   0.0  0
 K08  CONST_24  H19  C20  C04  C03     0.00   0.0  0
 K08  CONST_25  H18  C19  C20  C04   180.00   0.0  0
 K08  CONST_26  H16  C17  C05  C04   180.00   0.0  0
 K08  CONST_27  H17  C18  C17  C05   180.00   0.0  0
 K08  CONST_28  H7   C12  C13  C08   180.00   0.0  0
 K08  CONST_29  H6   C10  C09  C08   180.00   0.0  0
 K08  CONST_30  H8   C13  C08  C09   180.00   0.0  0
 K08  CONST_31  H5   C09  C10  C11   180.00   0.0  0
 K08  CONST_32  H24  N27  C23  N24   180.00   0.0  0
 K08  Var_01    C08  C07  C06  C02  -174.32  30.0  2
 K08  Var_02    C13  C08  C07  C06  -136.88  30.0  2
 K08  Var_03    C22  C21  C03  C02   102.03  30.0  2
 K08  Var_04    C23  C22  C21  C03   176.04  30.0  3
 K08  Var_05    C16  C14  C11  C10  -119.31  30.0  2
 K08  Var_06    N27  C23  C22  C21    83.66  30.0  2
 K08  Var_07    H1   C01  C02  C03  -115.56  30.0  3
 K08  Var_08    H13  C16  C14  C11   -64.43  30.0  3
 K08  Var_09    H10  C15  C14  C11    63.57  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
 K08  plan-1  C22  0.020
 K08  plan-1  C23  0.020
 K08  plan-1  N24  0.020
 K08  plan-1  N25  0.020
 K08  plan-1  N26  0.020
 K08  plan-1  N27  0.020
 K08  plan-1  H24  0.020
 K08  plan-2  C07  0.020
 K08  plan-2  C08  0.020
 K08  plan-2  C09  0.020
 K08  plan-2  C10  0.020
 K08  plan-2  C11  0.020
 K08  plan-2  C12  0.020
 K08  plan-2  C13  0.020
 K08  plan-2  C14  0.020
 K08  plan-2  H5   0.020
 K08  plan-2  H6   0.020
 K08  plan-2  H7   0.020
 K08  plan-2  H8   0.020
 K08  plan-3  C01  0.020
 K08  plan-3  C02  0.020
 K08  plan-3  C03  0.020
 K08  plan-3  C04  0.020
 K08  plan-3  C05  0.020
 K08  plan-3  C06  0.020
 K08  plan-3  C07  0.020
 K08  plan-3  C17  0.020
 K08  plan-3  C18  0.020
 K08  plan-3  C19  0.020
 K08  plan-3  C20  0.020
 K08  plan-3  C21  0.020
 K08  plan-3  H16  0.020
 K08  plan-3  H17  0.020
 K08  plan-3  H18  0.020
 K08  plan-3  H19  0.020

