# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:16:08 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(3-amino-1H-pyrazol-4-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]cc1c2ccc(O)cc2
#
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
 KTJ  KTJ  4-(3-amino-1H-pyrazol-4-yl)phenol  ligand  22  13  .  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_KTJ
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
 KTJ  CAH  C  CR16  0  -0.323   0.8739  -1.0145   0.5339
 KTJ  CAI  C  CR16  0  -0.320   2.2544  -1.1232   0.5090
 KTJ  CAJ  C  CR6   0   0.336   3.0273  -0.1004  -0.0335
 KTJ  OAM  O  OH1   0  -0.634   4.3684  -0.2483  -0.0309
 KTJ  CAK  C  CR16  0  -0.366   2.3929   1.0251  -0.5528
 KTJ  CAL  C  CR16  0  -0.313   1.0103   1.1159  -0.5315
 KTJ  CAG  C  CR6   0   0.073   0.2171   0.1051   0.0152
 KTJ  CAC  C  CR5   0  -0.155  -1.2388   0.2343   0.0614
 KTJ  CAB  C  CR15  0  -0.003  -1.9732   1.3955   0.2098
 KTJ  NAA  N  NR15  0  -0.442  -3.2621   1.0495   0.2050
 KTJ  NAE  N  N     0  -0.317  -3.4490  -0.2676   0.0519
 KTJ  CAD  C  CR5   0   0.354  -2.2345  -0.7762  -0.0321
 KTJ  NAF  N  NH2   0  -0.851  -2.0316  -2.1404  -0.1516
 KTJ  H1   H  HCR6  0   0.253   0.3019  -1.8153   0.9848
 KTJ  H2   H  HCR6  0   0.262   2.7364  -2.0004   0.9225
 KTJ  H3   H  HOH1  0   0.473   4.7915   0.5294  -0.4112
 KTJ  H4   H  HCR6  0   0.270   2.9743   1.8314  -0.9860
 KTJ  H5   H  HCR6  0   0.250   0.5421   1.9931  -0.9608
 KTJ  H6   H  HCR5  0   0.285  -1.6580   2.4189   0.3362
 KTJ  H7   H  HNR5  0   0.417  -4.0564   1.6584   0.3074
 KTJ  H8   H  HNH2  0   0.377  -1.2625  -2.3792  -0.7604
 KTJ  H9   H  HNH2  0   0.373  -2.8634  -2.6323  -0.4445

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
 KTJ  OAM  CAJ  single    1.349  0.020  1.349
 KTJ  CAK  CAJ  aromatic  1.392  0.020  1.392
 KTJ  CAK  CAL  aromatic  1.386  0.020  1.386
 KTJ  CAJ  CAI  aromatic  1.392  0.020  1.392
 KTJ  CAL  CAG  aromatic  1.396  0.020  1.396
 KTJ  CAI  CAH  aromatic  1.385  0.020  1.385
 KTJ  CAG  CAH  aromatic  1.398  0.020  1.398
 KTJ  CAG  CAC  single    1.462  0.020  1.462
 KTJ  CAC  CAB  aromatic  1.382  0.020  1.382
 KTJ  CAC  CAD  aromatic  1.422  0.020  1.422
 KTJ  CAB  NAA  aromatic  1.335  0.020  1.335
 KTJ  CAD  NAF  single    1.384  0.020  1.384
 KTJ  CAD  NAE  aromatic  1.319  0.020  1.319
 KTJ  NAA  NAE  aromatic  1.339  0.020  1.339
 KTJ  CAH  H1   single    0.930  0.020  1.080
 KTJ  CAI  H2   single    0.930  0.020  1.080
 KTJ  OAM  H3   single    0.850  0.020  0.980
 KTJ  CAK  H4   single    0.930  0.020  1.080
 KTJ  CAL  H5   single    0.930  0.020  1.080
 KTJ  CAB  H6   single    0.930  0.020  1.080
 KTJ  NAA  H7   single    0.860  0.020  1.020
 KTJ  NAF  H8   single    0.890  0.020  1.040
 KTJ  NAF  H9   single    0.890  0.020  1.040

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
 KTJ  H1   CAH  CAG  119.92  3.000
 KTJ  H1   CAH  CAI  118.43  3.000
 KTJ  CAG  CAH  CAI  121.64  3.000
 KTJ  H2   CAI  CAJ  119.79  3.000
 KTJ  H2   CAI  CAH  120.02  3.000
 KTJ  CAJ  CAI  CAH  120.18  3.000
 KTJ  CAK  CAJ  OAM  122.83  3.000
 KTJ  CAK  CAJ  CAI  119.10  3.000
 KTJ  OAM  CAJ  CAI  118.07  3.000
 KTJ  H3   OAM  CAJ  110.32  3.000
 KTJ  H4   CAK  CAL  119.50  3.000
 KTJ  H4   CAK  CAJ  120.38  3.000
 KTJ  CAL  CAK  CAJ  120.12  3.000
 KTJ  H5   CAL  CAG  119.73  3.000
 KTJ  H5   CAL  CAK  118.58  3.000
 KTJ  CAG  CAL  CAK  121.69  3.000
 KTJ  CAC  CAG  CAL  120.93  3.000
 KTJ  CAC  CAG  CAH  121.79  3.000
 KTJ  CAL  CAG  CAH  117.26  3.000
 KTJ  CAD  CAC  CAB  103.42  3.000
 KTJ  CAD  CAC  CAG  129.23  3.000
 KTJ  CAB  CAC  CAG  127.35  3.000
 KTJ  H6   CAB  NAA  121.93  3.000
 KTJ  H6   CAB  CAC  130.90  3.000
 KTJ  NAA  CAB  CAC  107.15  3.000
 KTJ  H7   NAA  NAE  119.79  3.000
 KTJ  H7   NAA  CAB  127.24  3.000
 KTJ  NAE  NAA  CAB  112.97  3.000
 KTJ  CAD  NAE  NAA  104.95  3.000
 KTJ  NAF  CAD  NAE  121.35  3.000
 KTJ  NAE  CAD  CAC  111.50  3.000
 KTJ  NAF  CAD  CAC  127.12  3.000
 KTJ  H9   NAF  H8   109.73  3.000
 KTJ  H9   NAF  CAD  112.60  3.000
 KTJ  H8   NAF  CAD  113.38  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
 KTJ  CONST_01  CAK  CAJ  CAI  CAH    0.00  0.0  0
 KTJ  CONST_02  CAK  CAL  CAG  CAH    0.00  0.0  0
 KTJ  CONST_05  CAL  CAK  CAJ  CAI    0.00  0.0  0
 KTJ  CONST_06  CAL  CAG  CAH  CAI    0.00  0.0  0
 KTJ  CONST_07  CAC  CAG  CAH  CAI  180.00  0.0  0
 KTJ  CONST_08  CAG  CAL  CAK  CAJ    0.00  0.0  0
 KTJ  CONST_09  CAG  CAH  CAI  CAJ    0.00  0.0  0
 KTJ  CONST_10  CAC  CAG  CAL  CAK  180.00  0.0  0
 KTJ  CONST_13  NAA  CAB  CAC  CAG  180.00  0.0  0
 KTJ  CONST_14  NAE  CAD  CAC  CAG  180.00  0.0  0
 KTJ  CONST_15  NAE  NAA  CAB  CAC    0.00  0.0  0
 KTJ  CONST_16  NAA  NAE  CAD  CAC    0.00  0.0  0
 KTJ  CONST_17  NAE  CAD  CAC  CAB    0.00  0.0  0
 KTJ  CONST_18  CAD  NAE  NAA  CAB    0.00  0.0  0
 KTJ  CONST_19  CAD  CAC  CAB  NAA    0.00  0.0  0
 KTJ  CONST_20  OAM  CAJ  CAI  CAH  180.00  0.0  0
 KTJ  CONST_21  CAL  CAK  CAJ  OAM  180.00  0.0  0
 KTJ  CONST_22  NAF  CAD  CAC  CAG    0.00  0.0  0
 KTJ  CONST_23  NAF  CAD  CAC  CAB  180.00  0.0  0
 KTJ  CONST_24  NAF  CAD  NAE  NAA  180.00  0.0  0
 KTJ  CONST_25  H5   CAL  CAG  CAH  180.00  0.0  0
 KTJ  CONST_26  H4   CAK  CAJ  CAI  180.00  0.0  0
 KTJ  CONST_27  H1   CAH  CAI  CAJ  180.00  0.0  0
 KTJ  CONST_28  H2   CAI  CAJ  CAK  180.00  0.0  0
 KTJ  CONST_29  H6   CAB  CAC  CAG    0.00  0.0  0
 KTJ  CONST_30  H7   NAA  CAB  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
 KTJ  plan-1  CAG  0.020
 KTJ  plan-1  CAC  0.020
 KTJ  plan-1  CAB  0.020
 KTJ  plan-1  NAA  0.020
 KTJ  plan-1  NAE  0.020
 KTJ  plan-1  CAD  0.020
 KTJ  plan-1  NAF  0.020
 KTJ  plan-1  H6   0.020
 KTJ  plan-1  H7   0.020
 KTJ  plan-2  CAH  0.020
 KTJ  plan-2  CAI  0.020
 KTJ  plan-2  CAJ  0.020
 KTJ  plan-2  OAM  0.020
 KTJ  plan-2  CAK  0.020
 KTJ  plan-2  CAL  0.020
 KTJ  plan-2  CAG  0.020
 KTJ  plan-2  CAC  0.020
 KTJ  plan-2  H1   0.020
 KTJ  plan-2  H2   0.020
 KTJ  plan-2  H4   0.020
 KTJ  plan-2  H5   0.020
 KTJ  plan-3  CAD  0.020
 KTJ  plan-3  NAF  0.020
 KTJ  plan-3  H8   0.020
 KTJ  plan-3  H9   0.020

