# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 12:07:27 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)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
 KCA  KCA  'methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate'  ligand  53  29  .  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_KCA
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
 KCA  N    N  NH1   0  -0.660  -2.2250  -0.2703   0.1174
 KCA  CA   C  CH1   0  -0.156  -3.5923   0.0789  -0.1739
 KCA  C    C  C     0   0.600  -3.6599   1.5851  -0.3667
 KCA  O    O  O     0  -0.443  -3.0171   2.3733   0.2810
 KCA  CB   C  CT    0  -0.107  -4.5811  -0.4288   0.9177
 KCA  CG1  C  CH3   0  -0.646  -6.0076   0.0085   0.5777
 KCA  CG2  C  CH3   0  -0.643  -4.5244  -1.9580   0.9193
 KCA  CAB  C  C     0   0.537  -1.5141  -1.1716  -0.5842
 KCA  CAG  C  CH3   0  -0.429  -4.7081   3.3233  -1.5575
 KCA  CAL  C  CH3   0  -0.653  -4.2078   0.0894   2.3068
 KCA  CAM  C  CR5   0   0.103  -0.1113  -1.3276  -0.1519
 KCA  CAQ  C  CR6   0   0.108   3.3651   0.7974   1.0893
 KCA  CAR  C  CR16  0  -0.292   4.7375   0.6364   0.9452
 KCA  CAS  C  CR16  0  -0.396   5.4950   1.5526   0.2270
 KCA  CAT  C  CR6   0   0.521   4.8521   2.6310  -0.3452
 KCA  CAV  C  CR16  0  -0.395   3.4885   2.8267  -0.2195
 KCA  CAW  C  CR16  0  -0.266   2.7514   1.9023   0.5028
 KCA  CAX  C  CR56  0   0.469   2.0068  -1.9541   0.1065
 KCA  CAY  C  CR56  0  -0.086   0.8582  -2.2420  -0.6491
 KCA  CAZ  C  CR16  0  -0.334   0.9010  -3.2537  -1.6192
 KCA  CBA  C  CR16  0  -0.262   2.0865  -3.9289  -1.7969
 KCA  CBB  C  CR16  0  -0.263   3.2300  -3.6225  -1.0306
 KCA  CBC  C  CR16  0  -0.297   3.2146  -2.6368  -0.0705
 KCA  FAU  F  F     0  -0.314   5.5725   3.5202  -1.0461
 KCA  NAN  N  N     0  -0.271   0.4062  -0.5781   0.7957
 KCA  NAO  N  NR5   0  -0.372   1.6629  -0.9541   0.9642
 KCA  OAA  O  O     0  -0.478  -1.9581  -1.8334  -1.5119
 KCA  OAF  O  O2    0  -0.443  -4.5039   1.9275  -1.3220
 KCA  H1   H  HNH1  0   0.405  -1.7458   0.2440   0.8420
 KCA  H2   H  HCH1  0   0.288  -3.8667  -0.4048  -1.1127
 KCA  H3   H  HCH3  0   0.233  -6.2911  -0.2840  -0.4349
 KCA  H4   H  HCH3  0   0.236  -6.7083  -0.4668   1.2656
 KCA  H5   H  HCH3  0   0.230  -6.1499   1.0859   0.6724
 KCA  H6   H  HCH3  0   0.233  -3.5347  -2.3306   1.1866
 KCA  H7   H  HCH3  0   0.235  -5.2319  -2.3538   1.6503
 KCA  H8   H  HCH3  0   0.230  -4.7871  -2.3679  -0.0580
 KCA  H9   H  HCH3  0   0.256  -5.4446   3.3859  -2.3524
 KCA  H10  H  HCH3  0   0.243  -5.0904   3.8234  -0.6683
 KCA  H11  H  HCH3  0   0.244  -3.7870   3.8092  -1.8772
 KCA  H12  H  HCH3  0   0.234  -4.2767   1.1752   2.3813
 KCA  H13  H  HCH3  0   0.237  -4.8909  -0.3309   3.0467
 KCA  H14  H  HCH3  0   0.227  -3.1991  -0.2083   2.5985
 KCA  H15  H  HCH2  0   0.291   3.1847  -0.9243   2.3677
 KCA  H16  H  HCH2  0   0.302   1.9123   0.2642   2.5925
 KCA  H17  H  HCR6  0   0.269   5.2354  -0.2108   1.4006
 KCA  H18  H  HCR6  0   0.283   6.5636   1.4247   0.1154
 KCA  H19  H  HCR6  0   0.283   3.0127   3.6859  -0.6735
 KCA  H20  H  HCR6  0   0.266   1.6836   2.0493   0.6093
 KCA  H21  H  HCR6  0   0.259   0.0293  -3.4939  -2.2107
 KCA  H22  H  HCR6  0   0.262   2.1489  -4.7132  -2.5393
 KCA  H23  H  HCR6  0   0.266   4.1424  -4.1782  -1.2024
 KCA  H24  H  HCR6  0   0.271   4.0965  -2.4112   0.5140
 KCA  CAP  C  CH2   0  -0.416   2.5431  -0.2143   1.8448

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
 KCA  CBB  CBA  aromatic  1.410  0.020  1.410
 KCA  CBB  CBC  aromatic  1.376  0.020  1.376
 KCA  CBA  CAZ  aromatic  1.376  0.020  1.376
 KCA  CBC  CAX  aromatic  1.399  0.020  1.399
 KCA  CAZ  CAY  aromatic  1.402  0.020  1.402
 KCA  CAX  CAY  aromatic  1.405  0.020  1.405
 KCA  CAX  NAO  aromatic  1.362  0.020  1.362
 KCA  CAY  CAM  aromatic  1.422  0.020  1.422
 KCA  NAO  CAP  single    1.448  0.020  1.448
 KCA  NAO  NAN  aromatic  1.323  0.020  1.323
 KCA  CAP  CAQ  single    1.507  0.020  1.507
 KCA  CAR  CAQ  aromatic  1.389  0.020  1.389
 KCA  CAR  CAS  aromatic  1.389  0.020  1.389
 KCA  CAM  NAN  aromatic  1.314  0.020  1.314
 KCA  CAM  CAB  single    1.476  0.020  1.476
 KCA  CAQ  CAW  aromatic  1.393  0.020  1.393
 KCA  OAA  CAB  double    1.223  0.020  1.223
 KCA  CAS  CAT  aromatic  1.380  0.020  1.380
 KCA  CAW  CAV  aromatic  1.385  0.020  1.385
 KCA  CAB  N    single    1.345  0.020  1.345
 KCA  CAT  CAV  aromatic  1.383  0.020  1.383
 KCA  CAT  FAU  single    1.342  0.020  1.342
 KCA  N    CA   single    1.441  0.020  1.441
 KCA  CA   C    single    1.520  0.020  1.520
 KCA  CA   CB   single    1.558  0.020  1.558
 KCA  O    C    double    1.206  0.020  1.206
 KCA  C    OAF  single    1.320  0.020  1.320
 KCA  OAF  CAG  single    1.430  0.020  1.430
 KCA  CG2  CB   single    1.530  0.020  1.530
 KCA  CB   CAL  single    1.529  0.020  1.529
 KCA  CB   CG1  single    1.530  0.020  1.530
 KCA  N    H1   single    0.860  0.020  1.020
 KCA  CA   H2   single    0.970  0.020  1.090
 KCA  CG1  H3   single    0.970  0.020  1.090
 KCA  CG1  H4   single    0.970  0.020  1.090
 KCA  CG1  H5   single    0.970  0.020  1.090
 KCA  CG2  H6   single    0.970  0.020  1.090
 KCA  CG2  H7   single    0.970  0.020  1.090
 KCA  CG2  H8   single    0.970  0.020  1.090
 KCA  CAG  H9   single    0.970  0.020  1.090
 KCA  CAG  H10  single    0.970  0.020  1.090
 KCA  CAG  H11  single    0.970  0.020  1.090
 KCA  CAL  H12  single    0.970  0.020  1.090
 KCA  CAL  H13  single    0.970  0.020  1.090
 KCA  CAL  H14  single    0.970  0.020  1.090
 KCA  CAP  H15  single    0.970  0.020  1.090
 KCA  CAP  H16  single    0.970  0.020  1.090
 KCA  CAR  H17  single    0.930  0.020  1.080
 KCA  CAS  H18  single    0.930  0.020  1.080
 KCA  CAV  H19  single    0.930  0.020  1.080
 KCA  CAW  H20  single    0.930  0.020  1.080
 KCA  CAZ  H21  single    0.930  0.020  1.080
 KCA  CBA  H22  single    0.930  0.020  1.080
 KCA  CBB  H23  single    0.930  0.020  1.080
 KCA  CBC  H24  single    0.930  0.020  1.080

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
 KCA  H1   N    CAB  117.70  3.000
 KCA  H1   N    CA   118.17  3.000
 KCA  CAB  N    CA   123.94  3.000
 KCA  H2   CA   CB   107.39  3.000
 KCA  H2   CA   C    108.60  3.000
 KCA  CB   CA   C    112.55  3.000
 KCA  H2   CA   N    107.77  3.000
 KCA  CB   CA   N    112.43  3.000
 KCA  C    CA   N    107.94  3.000
 KCA  OAF  C    O    124.06  3.000
 KCA  OAF  C    CA   112.17  3.000
 KCA  O    C    CA   123.77  3.000
 KCA  CAL  CB   CG2  109.19  3.000
 KCA  CAL  CB   CG1  109.43  3.000
 KCA  CG2  CB   CG1  108.68  3.000
 KCA  CG1  CB   CA   110.05  3.000
 KCA  CAL  CB   CA   111.79  3.000
 KCA  CG2  CB   CA   107.63  3.000
 KCA  H5   CG1  H4   106.97  3.000
 KCA  H5   CG1  H3   108.14  3.000
 KCA  H4   CG1  H3   107.54  3.000
 KCA  H5   CG1  CB   112.62  3.000
 KCA  H4   CG1  CB   109.52  3.000
 KCA  H3   CG1  CB   111.82  3.000
 KCA  H8   CG2  H7   107.90  3.000
 KCA  H8   CG2  H6   108.02  3.000
 KCA  H7   CG2  H6   107.46  3.000
 KCA  H8   CG2  CB   111.43  3.000
 KCA  H7   CG2  CB   109.82  3.000
 KCA  H6   CG2  CB   112.04  3.000
 KCA  OAA  CAB  CAM  120.66  3.000
 KCA  OAA  CAB  N    124.50  3.000
 KCA  CAM  CAB  N    114.85  3.000
 KCA  H11  CAG  H10  109.36  3.000
 KCA  H11  CAG  H9   109.45  3.000
 KCA  H10  CAG  H9   109.46  3.000
 KCA  H11  CAG  OAF  111.28  3.000
 KCA  H10  CAG  OAF  111.33  3.000
 KCA  H9   CAG  OAF  105.89  3.000
 KCA  H14  CAL  H13  107.00  3.000
 KCA  H14  CAL  H12  108.16  3.000
 KCA  H13  CAL  H12  107.32  3.000
 KCA  H14  CAL  CB   112.09  3.000
 KCA  H13  CAL  CB   109.43  3.000
 KCA  H12  CAL  CB   112.59  3.000
 KCA  NAN  CAM  CAY  110.50  3.000
 KCA  NAN  CAM  CAB  121.67  3.000
 KCA  CAY  CAM  CAB  127.83  3.000
 KCA  CAW  CAQ  CAR  118.90  3.000
 KCA  CAW  CAQ  CAP  120.22  3.000
 KCA  CAR  CAQ  CAP  120.87  3.000
 KCA  H17  CAR  CAS  118.86  3.000
 KCA  H17  CAR  CAQ  120.07  3.000
 KCA  CAS  CAR  CAQ  121.06  3.000
 KCA  H18  CAS  CAT  120.65  3.000
 KCA  H18  CAS  CAR  120.93  3.000
 KCA  CAT  CAS  CAR  118.42  3.000
 KCA  FAU  CAT  CAV  118.87  3.000
 KCA  FAU  CAT  CAS  118.97  3.000
 KCA  CAV  CAT  CAS  122.16  3.000
 KCA  H19  CAV  CAW  120.97  3.000
 KCA  H19  CAV  CAT  120.51  3.000
 KCA  CAW  CAV  CAT  118.51  3.000
 KCA  H20  CAW  CAV  119.02  3.000
 KCA  H20  CAW  CAQ  120.03  3.000
 KCA  CAV  CAW  CAQ  120.95  3.000
 KCA  NAO  CAX  CBC  131.02  3.000
 KCA  NAO  CAX  CAY  106.43  3.000
 KCA  CBC  CAX  CAY  122.54  3.000
 KCA  CAZ  CAY  CAX  119.67  3.000
 KCA  CAX  CAY  CAM  103.74  3.000
 KCA  CAZ  CAY  CAM  136.58  3.000
 KCA  H21  CAZ  CBA  121.03  3.000
 KCA  H21  CAZ  CAY  120.96  3.000
 KCA  CBA  CAZ  CAY  118.01  3.000
 KCA  H22  CBA  CBB  118.93  3.000
 KCA  H22  CBA  CAZ  119.61  3.000
 KCA  CBB  CBA  CAZ  121.46  3.000
 KCA  H23  CBB  CBC  119.22  3.000
 KCA  H23  CBB  CBA  119.07  3.000
 KCA  CBC  CBB  CBA  121.72  3.000
 KCA  H24  CBC  CBB  121.15  3.000
 KCA  H24  CBC  CAX  122.26  3.000
 KCA  CBB  CBC  CAX  116.59  3.000
 KCA  NAO  NAN  CAM  107.69  3.000
 KCA  NAN  NAO  CAX  111.62  3.000
 KCA  NAN  NAO  CAP  120.65  3.000
 KCA  CAX  NAO  CAP  127.20  3.000
 KCA  CAG  OAF  C    117.62  3.000
 KCA  H16  CAP  H15  107.31  3.000
 KCA  H16  CAP  NAO  106.85  3.000
 KCA  H15  CAP  NAO  108.46  3.000
 KCA  H16  CAP  CAQ  111.42  3.000
 KCA  H15  CAP  CAQ  110.89  3.000
 KCA  NAO  CAP  CAQ  111.70  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
 KCA  CONST_01  CBA  CAZ  CAY  CAM   180.00   0.0  0
 KCA  CONST_02  CBC  CAX  CAY  CAM   180.00   0.0  0
 KCA  CONST_03  NAO  CAX  CAY  CAM     0.00   0.0  0
 KCA  CONST_04  CAX  NAO  NAN  CAM     0.00   0.0  0
 KCA  CONST_05  CAT  CAS  CAR  CAQ     0.00   0.0  0
 KCA  CONST_06  CAT  CAV  CAW  CAQ     0.00   0.0  0
 KCA  CONST_07  CAV  CAW  CAQ  CAR     0.00   0.0  0
 KCA  CONST_08  CAV  CAT  CAS  CAR     0.00   0.0  0
 KCA  CONST_09  CAW  CAQ  CAR  CAS     0.00   0.0  0
 KCA  CONST_10  CAW  CAV  CAT  CAS     0.00   0.0  0
 KCA  CONST_11  CBA  CBB  CBC  CAX     0.00   0.0  0
 KCA  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 KCA  CONST_13  NAN  CAM  CAY  CAX     0.00   0.0  0
 KCA  CONST_14  CBB  CBA  CAZ  CAY     0.00   0.0  0
 KCA  CONST_15  CBB  CBC  CAX  CAY     0.00   0.0  0
 KCA  CONST_16  NAN  NAO  CAX  CAY     0.00   0.0  0
 KCA  CONST_17  NAO  NAN  CAM  CAY     0.00   0.0  0
 KCA  CONST_18  CBC  CBB  CBA  CAZ     0.00   0.0  0
 KCA  CONST_19  CBC  CAX  CAY  CAZ     0.00   0.0  0
 KCA  CONST_20  NAO  CAX  CAY  CAZ   180.00   0.0  0
 KCA  CONST_21  NAN  CAM  CAY  CAZ   180.00   0.0  0
 KCA  CONST_22  NAO  CAX  CBC  CBB   180.00   0.0  0
 KCA  CONST_23  NAN  NAO  CAX  CBC   180.00   0.0  0
 KCA  CONST_24  CAZ  CAY  CAM  CAB     0.00   0.0  0
 KCA  CONST_25  CAX  CAY  CAM  CAB   180.00   0.0  0
 KCA  CONST_26  NAO  NAN  CAM  CAB   180.00   0.0  0
 KCA  CONST_27  CAP  NAO  NAN  CAM   180.00   0.0  0
 KCA  CONST_28  CBC  CAX  NAO  CAP     0.00   0.0  0
 KCA  CONST_29  CAY  CAX  NAO  CAP   180.00   0.0  0
 KCA  CONST_30  CAS  CAR  CAQ  CAP   180.00   0.0  0
 KCA  CONST_31  CAV  CAW  CAQ  CAP   180.00   0.0  0
 KCA  CONST_32  FAU  CAT  CAS  CAR   180.00   0.0  0
 KCA  CONST_33  FAU  CAT  CAV  CAW   180.00   0.0  0
 KCA  CONST_34  H21  CAZ  CAY  CAM     0.00   0.0  0
 KCA  CONST_35  H18  CAS  CAR  CAQ   180.00   0.0  0
 KCA  CONST_36  H19  CAV  CAW  CAQ   180.00   0.0  0
 KCA  CONST_37  H20  CAW  CAQ  CAR   180.00   0.0  0
 KCA  CONST_38  H17  CAR  CAS  CAT   180.00   0.0  0
 KCA  CONST_39  H23  CBB  CBC  CAX   180.00   0.0  0
 KCA  CONST_40  H22  CBA  CAZ  CAY   180.00   0.0  0
 KCA  CONST_41  H24  CBC  CAX  CAY   180.00   0.0  0
 KCA  CONST_42  CAM  CAB  N    CA    180.00   0.0  0
 KCA  CONST_43  H1   N    CAB  CAM     0.00   0.0  0
 KCA  CONST_44  OAA  CAB  N    CA      0.00   0.0  0
 KCA  Var_01    CAX  NAO  CAP  CAQ    75.60  30.0  1
 KCA  Var_02    NAO  CAP  CAQ  CAR  -111.20  30.0  2
 KCA  Var_03    CAY  CAM  CAB  N     176.50  30.0  3
 KCA  Var_04    H6   CG2  CB   CA     62.60  30.0  3
 KCA  Var_05    H12  CAL  CB   CA     63.76  30.0  3
 KCA  Var_06    H3   CG1  CB   CA     52.96  30.0  3
 KCA  Var_07    H9   CAG  OAF  C    -178.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KCA  chir_01  CA  N  C  CB  positiv

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
 KCA  plan-1  CAQ  0.020
 KCA  plan-1  CAR  0.020
 KCA  plan-1  CAS  0.020
 KCA  plan-1  CAT  0.020
 KCA  plan-1  CAV  0.020
 KCA  plan-1  CAW  0.020
 KCA  plan-1  FAU  0.020
 KCA  plan-1  H17  0.020
 KCA  plan-1  H18  0.020
 KCA  plan-1  H19  0.020
 KCA  plan-1  H20  0.020
 KCA  plan-1  CAP  0.020
 KCA  plan-2  CAB  0.020
 KCA  plan-2  CAM  0.020
 KCA  plan-2  CAX  0.020
 KCA  plan-2  CAY  0.020
 KCA  plan-2  CAZ  0.020
 KCA  plan-2  CBA  0.020
 KCA  plan-2  CBB  0.020
 KCA  plan-2  CBC  0.020
 KCA  plan-2  NAN  0.020
 KCA  plan-2  NAO  0.020
 KCA  plan-2  H21  0.020
 KCA  plan-2  H22  0.020
 KCA  plan-2  H23  0.020
 KCA  plan-2  H24  0.020
 KCA  plan-2  CAP  0.020
 KCA  plan-3  N    0.020
 KCA  plan-3  CA   0.020
 KCA  plan-3  CAB  0.020
 KCA  plan-3  CAM  0.020
 KCA  plan-3  OAA  0.020
 KCA  plan-3  H1   0.020
 KCA  plan-4  CA   0.020
 KCA  plan-4  C    0.020
 KCA  plan-4  O    0.020
 KCA  plan-4  OAF  0.020

