# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:42:45 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: [2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
#
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
 KUM  KUM  '[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone'  ligand  47  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_KUM
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
 KUM  C01  C  CR6   0   0.350  -3.5490  -1.4014   0.3832
 KUM  C03  C  CH3   0  -0.442  -2.7003  -3.4734   1.1559
 KUM  C07  C  CR6   0   0.187  -4.6320  -0.7007  -0.1542
 KUM  C09  C  CH3   0  -0.411  -6.7415  -1.3181   0.6426
 KUM  C13  C  CR6   0   0.347  -4.5129   0.6647  -0.4389
 KUM  C15  C  CH3   0  -0.441  -5.5456   2.6149  -1.2990
 KUM  C19  C  CR16  0  -0.451  -3.3123   1.3226  -0.1960
 KUM  C21  C  CR6   0   0.009  -2.2290   0.6065   0.3026
 KUM  C22  C  CR16  0  -0.465  -2.3389  -0.7471   0.6010
 KUM  C24  C  C     0   0.298  -0.9610   1.3421   0.5492
 KUM  C26  C  CR5   0   0.438   2.4686   0.4155   0.0962
 KUM  C28  C  CR5   0   0.171   0.2860   0.6668   0.2509
 KUM  C29  C  CR15  0  -0.194   0.6053  -0.4764  -0.4516
 KUM  C33  C  CR56  0   0.046   4.9489  -0.1700  -0.2424
 KUM  C34  C  CR56  0   0.358   6.1496   0.4689   0.1282
 KUM  C35  C  CR5   0  -0.071   3.8794   0.6566   0.2472
 KUM  C36  C  CR15  0  -0.045   4.4720   1.7270   0.8756
 KUM  C40  C  CR16  0  -0.299   7.4029  -0.0517  -0.1855
 KUM  C42  C  CR16  0  -0.281   7.4370  -1.2415  -0.8855
 KUM  C44  C  CR16  0  -0.259   6.2539  -1.8956  -1.2650
 KUM  C46  C  CR16  0  -0.372   5.0135  -1.3748  -0.9520
 KUM  N27  N  NR15  0  -0.670   1.5022   1.2162   0.5776
 KUM  N31  N  N     0  -0.462   1.9413  -0.6235  -0.5406
 KUM  N38  N  NR15  0  -0.679   5.8172   1.6121   0.8031
 KUM  O02  O  O2    0  -0.461  -3.7693  -2.6980   0.6486
 KUM  O08  O  O2    0  -0.478  -5.7919  -1.3494  -0.4170
 KUM  O14  O  O2    0  -0.461  -5.6085   1.2448  -0.9520
 KUM  O25  O  O     0  -0.417  -0.9659   2.4943   0.9555
 KUM  H1   H  HCH3  0   0.229  -1.8531  -3.5016   0.4659
 KUM  H2   H  HCH3  0   0.233  -2.3546  -3.1093   2.1265
 KUM  H3   H  HCH3  0   0.265  -3.0848  -4.4825   1.2786
 KUM  H4   H  HCH3  0   0.240  -7.6153  -1.8710   0.3037
 KUM  H5   H  HCH3  0   0.224  -6.3543  -1.7948   1.5459
 KUM  H6   H  HCH3  0   0.225  -7.0452  -0.2972   0.8837
 KUM  H7   H  HCH3  0   0.232  -5.3548   3.2488  -0.4297
 KUM  H8   H  HCH3  0   0.232  -4.7789   2.8085  -2.0533
 KUM  H9   H  HCH3  0   0.264  -6.5177   2.8713  -1.7124
 KUM  H10  H  HCR6  0   0.287  -3.1995   2.3764  -0.4096
 KUM  H11  H  HCR6  0   0.293  -1.5002  -1.2674   1.0401
 KUM  H12  H  HCR5  0   0.276  -0.0724  -1.1774  -0.9139
 KUM  H13  H  HCR5  0   0.297   4.0250   2.5741   1.3722
 KUM  H14  H  HCR6  0   0.265   8.3131   0.4565   0.1058
 KUM  H15  H  HCR6  0   0.254   8.3927  -1.6778  -1.1448
 KUM  H16  H  HCR6  0   0.250   6.3183  -2.8262  -1.8140
 KUM  H17  H  HCR6  0   0.249   4.1064  -1.8839  -1.2462
 KUM  H18  H  HNR5  0   0.421   1.6249   2.0712   1.0991
 KUM  H20  H  HNR5  0   0.420   6.4685   2.2763   1.1888

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
 KUM  N38  C36  aromatic  1.352  0.020  1.352
 KUM  N38  C34  aromatic  1.369  0.020  1.369
 KUM  C40  C34  aromatic  1.393  0.020  1.393
 KUM  C40  C42  aromatic  1.381  0.020  1.381
 KUM  C36  C35  aromatic  1.375  0.020  1.375
 KUM  C34  C33  aromatic  1.410  0.020  1.410
 KUM  C42  C44  aromatic  1.404  0.020  1.404
 KUM  C35  C33  aromatic  1.438  0.020  1.438
 KUM  C35  C26  single    1.439  0.020  1.439
 KUM  C33  C46  aromatic  1.400  0.020  1.400
 KUM  C44  C46  aromatic  1.381  0.020  1.381
 KUM  N31  C26  aromatic  1.328  0.020  1.328
 KUM  N31  C29  aromatic  1.347  0.020  1.347
 KUM  C26  N27  aromatic  1.344  0.020  1.344
 KUM  C29  C28  aromatic  1.379  0.020  1.379
 KUM  N27  C28  aromatic  1.374  0.020  1.374
 KUM  C28  C24  single    1.449  0.020  1.449
 KUM  C03  O02  single    1.415  0.020  1.415
 KUM  C24  O25  double    1.222  0.020  1.222
 KUM  C24  C21  single    1.486  0.020  1.486
 KUM  C22  C21  aromatic  1.390  0.020  1.390
 KUM  C22  C01  aromatic  1.393  0.020  1.393
 KUM  C21  C19  aromatic  1.391  0.020  1.391
 KUM  O02  C01  single    1.342  0.020  1.342
 KUM  C01  C07  aromatic  1.397  0.020  1.397
 KUM  C19  C13  aromatic  1.390  0.020  1.390
 KUM  C07  C13  aromatic  1.400  0.020  1.400
 KUM  C07  O08  single    1.355  0.020  1.355
 KUM  C13  O14  single    1.342  0.020  1.342
 KUM  O08  C09  single    1.423  0.020  1.423
 KUM  O14  C15  single    1.415  0.020  1.415
 KUM  C03  H1   single    0.970  0.020  1.090
 KUM  C03  H2   single    0.970  0.020  1.090
 KUM  C03  H3   single    0.970  0.020  1.090
 KUM  C09  H4   single    0.970  0.020  1.090
 KUM  C09  H5   single    0.970  0.020  1.090
 KUM  C09  H6   single    0.970  0.020  1.090
 KUM  C15  H7   single    0.970  0.020  1.090
 KUM  C15  H8   single    0.970  0.020  1.090
 KUM  C15  H9   single    0.970  0.020  1.090
 KUM  C19  H10  single    0.930  0.020  1.080
 KUM  C22  H11  single    0.930  0.020  1.080
 KUM  C29  H12  single    0.930  0.020  1.080
 KUM  C36  H13  single    0.930  0.020  1.080
 KUM  C40  H14  single    0.930  0.020  1.080
 KUM  C42  H15  single    0.930  0.020  1.080
 KUM  C44  H16  single    0.930  0.020  1.080
 KUM  C46  H17  single    0.930  0.020  1.080
 KUM  N27  H18  single    0.860  0.020  1.020
 KUM  N38  H20  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
 KUM  O02  C01  C22  124.45  3.000
 KUM  O02  C01  C07  115.68  3.000
 KUM  C22  C01  C07  119.87  3.000
 KUM  H3   C03  H2   108.72  3.000
 KUM  H3   C03  H1   108.76  3.000
 KUM  H2   C03  H1   108.91  3.000
 KUM  H3   C03  O02  106.38  3.000
 KUM  H2   C03  O02  112.02  3.000
 KUM  H1   C03  O02  111.93  3.000
 KUM  O08  C07  C13  120.03  3.000
 KUM  O08  C07  C01  119.87  3.000
 KUM  C13  C07  C01  120.09  3.000
 KUM  H6   C09  H5   108.90  3.000
 KUM  H6   C09  H4   108.69  3.000
 KUM  H5   C09  H4   108.69  3.000
 KUM  H6   C09  O08  111.75  3.000
 KUM  H5   C09  O08  111.69  3.000
 KUM  H4   C09  O08  107.02  3.000
 KUM  O14  C13  C19  124.57  3.000
 KUM  O14  C13  C07  115.47  3.000
 KUM  C19  C13  C07  119.96  3.000
 KUM  H9   C15  H8   108.86  3.000
 KUM  H9   C15  H7   108.78  3.000
 KUM  H8   C15  H7   108.90  3.000
 KUM  H9   C15  O14  106.38  3.000
 KUM  H8   C15  O14  111.84  3.000
 KUM  H7   C15  O14  111.99  3.000
 KUM  H10  C19  C21  119.42  3.000
 KUM  H10  C19  C13  121.12  3.000
 KUM  C21  C19  C13  119.44  3.000
 KUM  C24  C21  C22  120.90  3.000
 KUM  C22  C21  C19  121.10  3.000
 KUM  C24  C21  C19  117.97  3.000
 KUM  H11  C22  C21  119.65  3.000
 KUM  H11  C22  C01  120.79  3.000
 KUM  C21  C22  C01  119.50  3.000
 KUM  O25  C24  C28  120.75  3.000
 KUM  O25  C24  C21  121.23  3.000
 KUM  C28  C24  C21  117.99  3.000
 KUM  N31  C26  N27  110.63  3.000
 KUM  N27  C26  C35  124.57  3.000
 KUM  N31  C26  C35  124.79  3.000
 KUM  N27  C28  C29  104.34  3.000
 KUM  N27  C28  C24  121.76  3.000
 KUM  C29  C28  C24  133.65  3.000
 KUM  H12  C29  N31  121.58  3.000
 KUM  H12  C29  C28  127.68  3.000
 KUM  N31  C29  C28  110.72  3.000
 KUM  C46  C33  C35  134.58  3.000
 KUM  C46  C33  C34  118.95  3.000
 KUM  C35  C33  C34  106.47  3.000
 KUM  N38  C34  C40  129.93  3.000
 KUM  C40  C34  C33  122.53  3.000
 KUM  N38  C34  C33  107.54  3.000
 KUM  C36  C35  C33  106.41  3.000
 KUM  C33  C35  C26  126.67  3.000
 KUM  C36  C35  C26  126.91  3.000
 KUM  H13  C36  N38  120.24  3.000
 KUM  H13  C36  C35  130.01  3.000
 KUM  N38  C36  C35  109.76  3.000
 KUM  H14  C40  C42  121.34  3.000
 KUM  H14  C40  C34  121.37  3.000
 KUM  C42  C40  C34  117.29  3.000
 KUM  H15  C42  C44  119.45  3.000
 KUM  H15  C42  C40  119.39  3.000
 KUM  C44  C42  C40  121.17  3.000
 KUM  H16  C44  C46  119.51  3.000
 KUM  H16  C44  C42  119.17  3.000
 KUM  C46  C44  C42  121.32  3.000
 KUM  H17  C46  C44  120.95  3.000
 KUM  H17  C46  C33  120.30  3.000
 KUM  C44  C46  C33  118.74  3.000
 KUM  H18  N27  C28  124.71  3.000
 KUM  H18  N27  C26  127.05  3.000
 KUM  C28  N27  C26  108.24  3.000
 KUM  C29  N31  C26  106.06  3.000
 KUM  H20  N38  C36  124.53  3.000
 KUM  H20  N38  C34  125.64  3.000
 KUM  C36  N38  C34  109.82  3.000
 KUM  C03  O02  C01  118.46  3.000
 KUM  C09  O08  C07  114.60  3.000
 KUM  C15  O14  C13  118.44  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
 KUM  CONST_01  C19  C21  C22  C01     0.00   0.0  0
 KUM  CONST_02  C19  C13  C07  C01     0.00   0.0  0
 KUM  CONST_03  C21  C22  C01  C07     0.00   0.0  0
 KUM  CONST_04  C21  C19  C13  C07     0.00   0.0  0
 KUM  CONST_05  C22  C21  C19  C13     0.00   0.0  0
 KUM  CONST_06  C22  C01  C07  C13     0.00   0.0  0
 KUM  CONST_07  N38  C36  C35  C26   180.00   0.0  0
 KUM  CONST_08  C34  C33  C35  C26   180.00   0.0  0
 KUM  CONST_09  C46  C33  C35  C26     0.00   0.0  0
 KUM  CONST_10  C28  C29  N31  C26     0.00   0.0  0
 KUM  CONST_11  C29  C28  N27  C26     0.00   0.0  0
 KUM  CONST_12  C35  C26  N27  C28   180.00   0.0  0
 KUM  CONST_13  N31  C26  N27  C28     0.00   0.0  0
 KUM  CONST_14  C35  C26  N31  C29   180.00   0.0  0
 KUM  CONST_15  N27  C26  N31  C29     0.00   0.0  0
 KUM  CONST_16  C36  N38  C34  C33     0.00   0.0  0
 KUM  CONST_17  C42  C40  C34  C33     0.00   0.0  0
 KUM  CONST_18  N38  C36  C35  C33     0.00   0.0  0
 KUM  CONST_19  N31  C26  C35  C33     0.00   0.0  0
 KUM  CONST_20  N27  C26  C35  C33   180.00   0.0  0
 KUM  CONST_21  C42  C44  C46  C33     0.00   0.0  0
 KUM  CONST_22  C35  C36  N38  C34     0.00   0.0  0
 KUM  CONST_23  C44  C42  C40  C34     0.00   0.0  0
 KUM  CONST_24  C36  C35  C33  C34     0.00   0.0  0
 KUM  CONST_25  C44  C46  C33  C34     0.00   0.0  0
 KUM  CONST_26  N38  C34  C33  C35     0.00   0.0  0
 KUM  CONST_27  C40  C34  C33  C35   180.00   0.0  0
 KUM  CONST_28  C44  C46  C33  C35   180.00   0.0  0
 KUM  CONST_29  C40  C34  N38  C36   180.00   0.0  0
 KUM  CONST_30  C46  C33  C35  C36   180.00   0.0  0
 KUM  CONST_31  N31  C26  C35  C36   180.00   0.0  0
 KUM  CONST_32  N27  C26  C35  C36     0.00   0.0  0
 KUM  CONST_33  C46  C33  C34  C40     0.00   0.0  0
 KUM  CONST_34  C46  C44  C42  C40     0.00   0.0  0
 KUM  CONST_35  N38  C34  C40  C42   180.00   0.0  0
 KUM  CONST_36  N38  C34  C33  C46   180.00   0.0  0
 KUM  CONST_37  N31  C29  C28  N27     0.00   0.0  0
 KUM  CONST_38  C24  C21  C22  C01   180.00   0.0  0
 KUM  CONST_39  O14  C13  C07  C01   180.00   0.0  0
 KUM  CONST_40  C24  C21  C19  C13   180.00   0.0  0
 KUM  CONST_41  O02  C01  C07  C13   180.00   0.0  0
 KUM  CONST_42  O08  C07  C13  C19   180.00   0.0  0
 KUM  CONST_43  O02  C01  C22  C21   180.00   0.0  0
 KUM  CONST_44  O14  C13  C19  C21   180.00   0.0  0
 KUM  CONST_45  O08  C07  C01  C22   180.00   0.0  0
 KUM  CONST_46  N31  C29  C28  C24   180.00   0.0  0
 KUM  CONST_47  C26  N27  C28  C24   180.00   0.0  0
 KUM  CONST_48  H11  C22  C01  C07   180.00   0.0  0
 KUM  CONST_49  H10  C19  C13  C07   180.00   0.0  0
 KUM  CONST_50  H13  C36  C35  C26     0.00   0.0  0
 KUM  CONST_51  H12  C29  N31  C26   180.00   0.0  0
 KUM  CONST_52  H18  N27  C28  C29   180.00   0.0  0
 KUM  CONST_53  H20  N38  C34  C33   180.00   0.0  0
 KUM  CONST_54  H14  C40  C34  C33   180.00   0.0  0
 KUM  CONST_55  H16  C44  C46  C33   180.00   0.0  0
 KUM  CONST_56  H15  C42  C40  C34   180.00   0.0  0
 KUM  CONST_57  H17  C46  C33  C34   180.00   0.0  0
 KUM  Var_01    C28  C24  C21  C19  -142.19  30.0  3
 KUM  Var_02    C29  C28  C24  C21    13.56  30.0  1
 KUM  Var_03    C22  C01  O02  C03    -1.52  30.0  2
 KUM  Var_04    C13  C07  O08  C09   -88.43  30.0  2
 KUM  Var_05    C19  C13  O14  C15     1.28  30.0  1
 KUM  Var_06    H1   C03  O02  C01   -60.21  30.0  3
 KUM  Var_07    H4   C09  O08  C07  -179.91  30.0  3
 KUM  Var_08    H7   C15  O14  C13   -62.67  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
 KUM  plan-1  C24  0.020
 KUM  plan-1  C26  0.020
 KUM  plan-1  C28  0.020
 KUM  plan-1  C29  0.020
 KUM  plan-1  C35  0.020
 KUM  plan-1  N27  0.020
 KUM  plan-1  N31  0.020
 KUM  plan-1  H12  0.020
 KUM  plan-1  H18  0.020
 KUM  plan-2  C01  0.020
 KUM  plan-2  C07  0.020
 KUM  plan-2  C13  0.020
 KUM  plan-2  C19  0.020
 KUM  plan-2  C21  0.020
 KUM  plan-2  C22  0.020
 KUM  plan-2  C24  0.020
 KUM  plan-2  O02  0.020
 KUM  plan-2  O08  0.020
 KUM  plan-2  O14  0.020
 KUM  plan-2  H10  0.020
 KUM  plan-2  H11  0.020
 KUM  plan-3  C26  0.020
 KUM  plan-3  C33  0.020
 KUM  plan-3  C34  0.020
 KUM  plan-3  C35  0.020
 KUM  plan-3  C36  0.020
 KUM  plan-3  C40  0.020
 KUM  plan-3  C42  0.020
 KUM  plan-3  C44  0.020
 KUM  plan-3  C46  0.020
 KUM  plan-3  N38  0.020
 KUM  plan-3  H13  0.020
 KUM  plan-3  H14  0.020
 KUM  plan-3  H15  0.020
 KUM  plan-3  H16  0.020
 KUM  plan-3  H17  0.020
 KUM  plan-3  H20  0.020
 KUM  plan-4  C21  0.020
 KUM  plan-4  C24  0.020
 KUM  plan-4  C28  0.020
 KUM  plan-4  O25  0.020

