# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 11:32:02 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3
#
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
 KTK  KTK  4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol  ligand  34  21  .  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_KTK
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
 KTK  CAO  C  CR16  0  -0.309   1.1145   1.0649  -0.7602
 KTK  CAP  C  CR16  0  -0.369   1.6776   2.3300  -0.7119
 KTK  CAQ  C  CR6   0   0.334   2.7580   2.5834   0.1290
 KTK  OAT  O  OH1   0  -0.635   3.3528   3.7925   0.2112
 KTK  CAR  C  CR16  0  -0.324   3.2574   1.5524   0.9198
 KTK  CAS  C  CR16  0  -0.320   2.6766   0.2958   0.8689
 KTK  CAN  C  CR6   0   0.062   1.5946   0.0202   0.0300
 KTK  CAJ  C  CR5   0  -0.215   0.9949  -1.3124  -0.0256
 KTK  CAK  C  CR5   0   0.363   1.6600  -2.5656  -0.0628
 KTK  NAM  N  NH2   0  -0.854   3.0216  -2.7881   0.0360
 KTK  NAL  N  N     0  -0.314   0.8071  -3.5656  -0.1744
 KTK  NAA  N  NR15  0  -0.513  -0.3988  -2.9838  -0.2075
 KTK  CAB  C  CR5   0   0.461  -0.3480  -1.6453  -0.1188
 KTK  CAC  C  CR6   0  -0.133  -1.5582  -0.8247  -0.1629
 KTK  CAH  C  CR16  0  -0.266  -2.4840  -0.9770  -1.1939
 KTK  CAG  C  CR16  0  -0.363  -3.6359  -0.2161  -1.2709
 KTK  CAF  C  CR6   0   0.376  -3.8781   0.7407  -0.2874
 KTK  OAI  O  OH1   0  -0.630  -4.9966   1.4793  -0.3919
 KTK  CAE  C  CR16  0  -0.517  -2.9783   0.9071   0.7602
 KTK  CAD  C  CR6   0   0.364  -1.8296   0.1257   0.8296
 KTK  OAU  O  OH1   0  -0.610  -0.9599   0.2360   1.8434
 KTK  H1   H  HCR6  0   0.248   0.2868   0.8925  -1.4368
 KTK  H2   H  HCR6  0   0.267   1.2778   3.1172  -1.3418
 KTK  H3   H  HOH1  0   0.473   2.9298   4.4144  -0.3909
 KTK  H4   H  HCR6  0   0.259   4.0973   1.7354   1.5787
 KTK  H5   H  HCR6  0   0.249   3.0733  -0.4832   1.5082
 KTK  H6   H  HNH2  0   0.375   3.5816  -2.0548  -0.3734
 KTK  H7   H  HNH2  0   0.372   3.3023  -3.6844  -0.3336
 KTK  H9   H  HCR6  0   0.260  -2.2864  -1.7043  -1.9716
 KTK  H10  H  HCR6  0   0.263  -4.3344  -0.3497  -2.0864
 KTK  H11  H  HOH1  0   0.477  -5.0587   2.1086   0.3356
 KTK  H12  H  HCR6  0   0.283  -3.1785   1.6408   1.5351
 KTK  H13  H  HOH1  0   0.476  -1.2359   0.9300   2.4527
 KTK  H8   H  HNR5  0   0.410  -1.2271  -3.5554  -0.2336

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
 KTK  OAT  CAQ  single    1.350  0.020  1.350
 KTK  CAR  CAQ  aromatic  1.392  0.020  1.392
 KTK  CAR  CAS  aromatic  1.385  0.020  1.385
 KTK  CAQ  CAP  aromatic  1.392  0.020  1.392
 KTK  CAS  CAN  aromatic  1.397  0.020  1.397
 KTK  CAP  CAO  aromatic  1.386  0.020  1.386
 KTK  CAN  CAO  aromatic  1.395  0.020  1.395
 KTK  CAN  CAJ  single    1.462  0.020  1.462
 KTK  CAJ  CAB  aromatic  1.387  0.020  1.387
 KTK  CAJ  CAK  aromatic  1.419  0.020  1.419
 KTK  OAU  CAD  single    1.340  0.020  1.340
 KTK  CAE  CAD  aromatic  1.391  0.020  1.391
 KTK  CAE  CAF  aromatic  1.391  0.020  1.391
 KTK  CAD  CAC  aromatic  1.401  0.020  1.401
 KTK  CAC  CAB  single    1.463  0.020  1.463
 KTK  CAC  CAH  aromatic  1.394  0.020  1.394
 KTK  CAB  NAA  aromatic  1.342  0.020  1.342
 KTK  NAM  CAK  single    1.383  0.020  1.383
 KTK  CAK  NAL  aromatic  1.319  0.020  1.319
 KTK  CAH  CAG  aromatic  1.383  0.020  1.383
 KTK  CAF  CAG  aromatic  1.393  0.020  1.393
 KTK  CAF  OAI  single    1.344  0.020  1.344
 KTK  NAA  NAL  aromatic  1.339  0.020  1.339
 KTK  CAO  H1   single    0.930  0.020  1.080
 KTK  CAP  H2   single    0.930  0.020  1.080
 KTK  OAT  H3   single    0.850  0.020  0.980
 KTK  CAR  H4   single    0.930  0.020  1.080
 KTK  CAS  H5   single    0.930  0.020  1.080
 KTK  NAM  H6   single    0.890  0.020  1.040
 KTK  NAM  H7   single    0.890  0.020  1.040
 KTK  CAH  H9   single    0.930  0.020  1.080
 KTK  CAG  H10  single    0.930  0.020  1.080
 KTK  OAI  H11  single    0.850  0.020  0.980
 KTK  CAE  H12  single    0.930  0.020  1.080
 KTK  OAU  H13  single    0.850  0.020  0.980
 KTK  NAA  H8   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
 KTK  H1   CAO  CAN  119.85  3.000
 KTK  H1   CAO  CAP  118.54  3.000
 KTK  CAN  CAO  CAP  121.61  3.000
 KTK  H2   CAP  CAQ  120.31  3.000
 KTK  H2   CAP  CAO  119.52  3.000
 KTK  CAQ  CAP  CAO  120.17  3.000
 KTK  CAR  CAQ  OAT  118.08  3.000
 KTK  CAR  CAQ  CAP  119.12  3.000
 KTK  OAT  CAQ  CAP  122.80  3.000
 KTK  H3   OAT  CAQ  110.28  3.000
 KTK  H4   CAR  CAS  120.05  3.000
 KTK  H4   CAR  CAQ  119.92  3.000
 KTK  CAS  CAR  CAQ  120.04  3.000
 KTK  H5   CAS  CAN  119.77  3.000
 KTK  H5   CAS  CAR  118.50  3.000
 KTK  CAN  CAS  CAR  121.73  3.000
 KTK  CAJ  CAN  CAS  121.36  3.000
 KTK  CAJ  CAN  CAO  121.32  3.000
 KTK  CAS  CAN  CAO  117.33  3.000
 KTK  CAB  CAJ  CAK  103.89  3.000
 KTK  CAK  CAJ  CAN  127.84  3.000
 KTK  CAB  CAJ  CAN  128.20  3.000
 KTK  NAL  CAK  NAM  121.37  3.000
 KTK  NAL  CAK  CAJ  111.63  3.000
 KTK  NAM  CAK  CAJ  126.97  3.000
 KTK  H7   NAM  H6   110.02  3.000
 KTK  H7   NAM  CAK  112.98  3.000
 KTK  H6   NAM  CAK  113.60  3.000
 KTK  NAA  NAL  CAK  104.77  3.000
 KTK  H8   NAA  CAB  126.80  3.000
 KTK  H8   NAA  NAL  119.66  3.000
 KTK  CAB  NAA  NAL  113.41  3.000
 KTK  CAC  CAB  NAA  121.74  3.000
 KTK  NAA  CAB  CAJ  106.29  3.000
 KTK  CAC  CAB  CAJ  131.95  3.000
 KTK  CAD  CAC  CAH  118.01  3.000
 KTK  CAH  CAC  CAB  120.69  3.000
 KTK  CAD  CAC  CAB  121.30  3.000
 KTK  H9   CAH  CAG  118.79  3.000
 KTK  H9   CAH  CAC  118.90  3.000
 KTK  CAG  CAH  CAC  122.30  3.000
 KTK  H10  CAG  CAF  120.30  3.000
 KTK  H10  CAG  CAH  120.79  3.000
 KTK  CAF  CAG  CAH  118.91  3.000
 KTK  CAE  CAF  OAI  122.07  3.000
 KTK  OAI  CAF  CAG  117.84  3.000
 KTK  CAE  CAF  CAG  120.08  3.000
 KTK  H11  OAI  CAF  110.71  3.000
 KTK  H12  CAE  CAD  119.75  3.000
 KTK  H12  CAE  CAF  119.94  3.000
 KTK  CAD  CAE  CAF  120.30  3.000
 KTK  OAU  CAD  CAE  121.83  3.000
 KTK  CAE  CAD  CAC  120.38  3.000
 KTK  OAU  CAD  CAC  117.78  3.000
 KTK  H13  OAU  CAD  110.59  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
 KTK  CONST_01  CAR  CAQ  CAP  CAO    0.00  0.0  0
 KTK  CONST_02  CAR  CAS  CAN  CAO    0.00  0.0  0
 KTK  CONST_05  CAS  CAR  CAQ  CAP    0.00  0.0  0
 KTK  CONST_06  CAS  CAN  CAO  CAP    0.00  0.0  0
 KTK  CONST_07  CAJ  CAN  CAO  CAP  180.00  0.0  0
 KTK  CONST_08  CAN  CAS  CAR  CAQ    0.00  0.0  0
 KTK  CONST_09  CAN  CAO  CAP  CAQ    0.00  0.0  0
 KTK  CONST_10  CAJ  CAN  CAS  CAR  180.00  0.0  0
 KTK  CONST_13  CAC  CAB  CAJ  CAN    0.00  0.0  0
 KTK  CONST_14  NAA  CAB  CAJ  CAN  180.00  0.0  0
 KTK  CONST_15  NAL  CAK  CAJ  CAN  180.00  0.0  0
 KTK  CONST_18  NAL  NAA  CAB  CAJ    0.00  0.0  0
 KTK  CONST_19  NAA  NAL  CAK  CAJ    0.00  0.0  0
 KTK  CONST_20  CAC  CAB  CAJ  CAK  180.00  0.0  0
 KTK  CONST_21  NAA  CAB  CAJ  CAK    0.00  0.0  0
 KTK  CONST_22  CAB  NAA  NAL  CAK    0.00  0.0  0
 KTK  CONST_23  CAB  CAJ  CAK  NAL    0.00  0.0  0
 KTK  CONST_24  CAC  CAB  NAA  NAL  180.00  0.0  0
 KTK  CONST_27  CAE  CAD  CAC  CAB  180.00  0.0  0
 KTK  CONST_28  CAG  CAH  CAC  CAB  180.00  0.0  0
 KTK  CONST_29  CAF  CAE  CAD  CAC    0.00  0.0  0
 KTK  CONST_30  CAF  CAG  CAH  CAC    0.00  0.0  0
 KTK  CONST_31  CAE  CAD  CAC  CAH    0.00  0.0  0
 KTK  CONST_32  CAE  CAF  CAG  CAH    0.00  0.0  0
 KTK  CONST_33  CAD  CAC  CAH  CAG    0.00  0.0  0
 KTK  CONST_34  CAD  CAE  CAF  CAG    0.00  0.0  0
 KTK  CONST_35  OAT  CAQ  CAP  CAO  180.00  0.0  0
 KTK  CONST_36  CAS  CAR  CAQ  OAT  180.00  0.0  0
 KTK  CONST_37  NAM  CAK  CAJ  CAN    0.00  0.0  0
 KTK  CONST_38  CAB  CAJ  CAK  NAM  180.00  0.0  0
 KTK  CONST_39  NAA  NAL  CAK  NAM  180.00  0.0  0
 KTK  CONST_40  OAU  CAD  CAC  CAB    0.00  0.0  0
 KTK  CONST_41  OAU  CAD  CAC  CAH  180.00  0.0  0
 KTK  CONST_42  OAI  CAF  CAG  CAH  180.00  0.0  0
 KTK  CONST_43  OAU  CAD  CAE  CAF  180.00  0.0  0
 KTK  CONST_44  CAD  CAE  CAF  OAI  180.00  0.0  0
 KTK  CONST_45  H5   CAS  CAN  CAO  180.00  0.0  0
 KTK  CONST_46  H4   CAR  CAQ  CAP  180.00  0.0  0
 KTK  CONST_47  H1   CAO  CAP  CAQ  180.00  0.0  0
 KTK  CONST_48  H2   CAP  CAQ  CAR  180.00  0.0  0
 KTK  CONST_49  H8   NAA  CAB  CAJ  180.00  0.0  0
 KTK  CONST_50  H9   CAH  CAC  CAB    0.00  0.0  0
 KTK  CONST_51  H12  CAE  CAD  CAC  180.00  0.0  0
 KTK  CONST_52  H10  CAG  CAH  CAC  180.00  0.0  0

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
 KTK  plan-1  CAN  0.020
 KTK  plan-1  CAJ  0.020
 KTK  plan-1  CAK  0.020
 KTK  plan-1  NAM  0.020
 KTK  plan-1  NAL  0.020
 KTK  plan-1  NAA  0.020
 KTK  plan-1  CAB  0.020
 KTK  plan-1  CAC  0.020
 KTK  plan-1  H8   0.020
 KTK  plan-2  CAO  0.020
 KTK  plan-2  CAP  0.020
 KTK  plan-2  CAQ  0.020
 KTK  plan-2  OAT  0.020
 KTK  plan-2  CAR  0.020
 KTK  plan-2  CAS  0.020
 KTK  plan-2  CAN  0.020
 KTK  plan-2  CAJ  0.020
 KTK  plan-2  H1   0.020
 KTK  plan-2  H2   0.020
 KTK  plan-2  H4   0.020
 KTK  plan-2  H5   0.020
 KTK  plan-3  CAB  0.020
 KTK  plan-3  CAC  0.020
 KTK  plan-3  CAH  0.020
 KTK  plan-3  CAG  0.020
 KTK  plan-3  CAF  0.020
 KTK  plan-3  OAI  0.020
 KTK  plan-3  CAE  0.020
 KTK  plan-3  CAD  0.020
 KTK  plan-3  OAU  0.020
 KTK  plan-3  H9   0.020
 KTK  plan-3  H10  0.020
 KTK  plan-3  H12  0.020
 KTK  plan-4  CAK  0.020
 KTK  plan-4  NAM  0.020
 KTK  plan-4  H6   0.020
 KTK  plan-4  H7   0.020

