# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:52:31 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 1-(4-methoxy-1-methyl-1H-indazol-3-yl)-3-(2-methoxyphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1NC(=O)Nc2nn(C)c3cccc(OC)c23
#
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
 FXE  FXE  1-(4-methoxy-1-methyl-1H-indazol-3-yl)-3-(2-methoxyphenyl)urea  ligand  42  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FXE
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
 FXE  CAA   C  CH3   0  -0.435  -2.6025   3.5115  -0.8340
 FXE  OAB   O  O2    0  -0.479  -2.2490   2.1765  -0.5159
 FXE  CAE   C  CR6   0   0.369  -3.2270   1.3026  -0.2325
 FXE  CAF   C  CR56  0  -0.282  -2.8173  -0.0118   0.0571
 FXE  CAD   C  CR16  0  -0.420  -4.5782   1.5860  -0.2039
 FXE  CAN   C  CR16  0  -0.249  -5.5081   0.5724   0.1093
 FXE  CAO   C  CR16  0  -0.336  -5.1417  -0.7197   0.3981
 FXE  CAP   C  CR56  0   0.480  -3.7656  -0.9970   0.3699
 FXE  NAQ   N  NR5   0  -0.409  -3.0707  -2.1294   0.6031
 FXE  CAV   C  CH3   0  -0.517  -3.5760  -3.4433   0.8974
 FXE  NAR   N  N     0  -0.280  -1.7428  -1.9505   0.4500
 FXE  CAG   C  CR5   0   0.499  -1.5693  -0.6958   0.1266
 FXE  NAH   N  NH1   0  -0.779  -0.3440  -0.0965  -0.0995
 FXE  CAI   C  C     0   0.709   0.8681  -0.7312  -0.1948
 FXE  OAC   O  O     0  -0.484   1.0095  -1.9337  -0.0993
 FXE  NAJ   N  NH1   0  -0.779   1.8973   0.1434  -0.4218
 FXE  CAK   C  CR6   0   0.262   3.2451  -0.2343  -0.4906
 FXE  CAL   C  CR16  0  -0.286   3.6775  -1.3213  -1.2373
 FXE  CAM   C  CR16  0  -0.282   5.0256  -1.6555  -1.2870
 FXE  CAU   C  CR16  0  -0.255   5.9522  -0.8837  -0.6078
 FXE  CAT   C  CR16  0  -0.385   5.5398   0.2227   0.1263
 FXE  CAS   C  CR6   0   0.339   4.1907   0.5474   0.1977
 FXE  OAW   O  O2    0  -0.473   3.6919   1.5913   0.8879
 FXE  CAX   C  CH3   0  -0.435   4.5893   2.4427   1.5726
 FXE  HAA1  H  HCH3  0   0.235  -3.2328   3.5571  -1.7248
 FXE  HAA2  H  HCH3  0   0.234  -3.1209   3.9982  -0.0051
 FXE  HAA3  H  HCH3  0   0.264  -1.6727   4.0381  -1.0301
 FXE  HAD   H  HCR6  0   0.280  -4.9493   2.5774  -0.4228
 FXE  HAN   H  HCR6  0   0.263  -6.5586   0.8335   0.1172
 FXE  HAO   H  HCR6  0   0.266  -5.8805  -1.4744   0.6291
 FXE  HAV1  H  HCH3  0   0.253  -3.5084  -4.0990   0.0292
 FXE  HAV2  H  HCH3  0   0.260  -3.0122  -3.8812   1.7185
 FXE  HAV3  H  HCH3  0   0.255  -4.6176  -3.3696   1.1977
 FXE  HAH   H  HNH1  0   0.415  -0.3848   0.8984  -0.2594
 FXE  HAJ   H  HNH1  0   0.404   1.7214   1.1279  -0.2907
 FXE  HAL   H  HCR6  0   0.264   2.9608  -1.9080  -1.7934
 FXE  HAM   H  HCR6  0   0.254   5.3434  -2.5116  -1.8668
 FXE  HAU   H  HCR6  0   0.258   7.0048  -1.1311  -0.6459
 FXE  HAT   H  HCR6  0   0.282   6.2798   0.8152   0.6470
 FXE  HAX1  H  HCH3  0   0.231   5.1419   1.9094   2.3502
 FXE  HAX2  H  HCH3  0   0.231   5.3026   2.9138   0.8917
 FXE  HAX3  H  HCH3  0   0.262   3.9846   3.2158   2.0394

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
 FXE  CAA  OAB   single    1.417  0.020  1.417
 FXE  OAB  CAE   single    1.342  0.020  1.342
 FXE  CAE  CAF   aromatic  1.407  0.020  1.407
 FXE  CAE  CAD   aromatic  1.381  0.020  1.381
 FXE  CAF  CAP   aromatic  1.403  0.020  1.403
 FXE  CAF  CAG   aromatic  1.425  0.020  1.425
 FXE  CAD  CAN   aromatic  1.411  0.020  1.411
 FXE  CAN  CAO   aromatic  1.374  0.020  1.374
 FXE  CAO  CAP   aromatic  1.404  0.020  1.404
 FXE  CAP  NAQ   aromatic  1.349  0.020  1.349
 FXE  NAQ  CAV   single    1.438  0.020  1.438
 FXE  NAQ  NAR   aromatic  1.349  0.020  1.349
 FXE  NAR  CAG   aromatic  1.307  0.020  1.307
 FXE  CAG  NAH   single    1.383  0.020  1.383
 FXE  NAH  CAI   single    1.372  0.020  1.372
 FXE  CAI  OAC   double    1.215  0.020  1.215
 FXE  CAI  NAJ   single    1.370  0.020  1.370
 FXE  NAJ  CAK   single    1.401  0.020  1.401
 FXE  CAK  CAL   aromatic  1.388  0.020  1.388
 FXE  CAK  CAS   aromatic  1.407  0.020  1.407
 FXE  CAL  CAM   aromatic  1.390  0.020  1.390
 FXE  CAM  CAU   aromatic  1.384  0.020  1.384
 FXE  CAU  CAT   aromatic  1.390  0.020  1.390
 FXE  CAT  CAS   aromatic  1.389  0.020  1.389
 FXE  CAS  OAW   single    1.347  0.020  1.347
 FXE  OAW  CAX   single    1.414  0.020  1.414
 FXE  CAA  HAA1  single    0.970  0.020  1.090
 FXE  CAA  HAA2  single    0.970  0.020  1.090
 FXE  CAA  HAA3  single    0.970  0.020  1.090
 FXE  CAD  HAD   single    0.930  0.020  1.080
 FXE  CAN  HAN   single    0.930  0.020  1.080
 FXE  CAO  HAO   single    0.930  0.020  1.080
 FXE  CAV  HAV1  single    0.970  0.020  1.090
 FXE  CAV  HAV2  single    0.970  0.020  1.090
 FXE  CAV  HAV3  single    0.970  0.020  1.090
 FXE  NAH  HAH   single    0.860  0.020  1.020
 FXE  NAJ  HAJ   single    0.860  0.020  1.020
 FXE  CAL  HAL   single    0.930  0.020  1.080
 FXE  CAM  HAM   single    0.930  0.020  1.080
 FXE  CAU  HAU   single    0.930  0.020  1.080
 FXE  CAT  HAT   single    0.930  0.020  1.080
 FXE  CAX  HAX1  single    0.970  0.020  1.090
 FXE  CAX  HAX2  single    0.970  0.020  1.090
 FXE  CAX  HAX3  single    0.970  0.020  1.090

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
 FXE  HAA3  CAA  HAA2  109.10  3.000
 FXE  HAA3  CAA  HAA1  109.06  3.000
 FXE  HAA2  CAA  HAA1  109.06  3.000
 FXE  HAA3  CAA  OAB   106.48  3.000
 FXE  HAA2  CAA  OAB   111.58  3.000
 FXE  HAA1  CAA  OAB   111.49  3.000
 FXE  CAE   OAB  CAA   118.63  3.000
 FXE  CAD   CAE  CAF   118.19  3.000
 FXE  CAD   CAE  OAB   125.72  3.000
 FXE  CAF   CAE  OAB   116.08  3.000
 FXE  CAG   CAF  CAP   104.13  3.000
 FXE  CAG   CAF  CAE   135.53  3.000
 FXE  CAP   CAF  CAE   120.34  3.000
 FXE  HAD   CAD  CAN   118.53  3.000
 FXE  HAD   CAD  CAE   121.33  3.000
 FXE  CAN   CAD  CAE   120.14  3.000
 FXE  HAN   CAN  CAO   118.96  3.000
 FXE  HAN   CAN  CAD   117.90  3.000
 FXE  CAO   CAN  CAD   123.14  3.000
 FXE  HAO   CAO  CAP   122.43  3.000
 FXE  HAO   CAO  CAN   121.28  3.000
 FXE  CAP   CAO  CAN   116.29  3.000
 FXE  NAQ   CAP  CAO   131.85  3.000
 FXE  NAQ   CAP  CAF   106.25  3.000
 FXE  CAO   CAP  CAF   121.89  3.000
 FXE  NAR   NAQ  CAV   119.37  3.000
 FXE  NAR   NAQ  CAP   112.10  3.000
 FXE  CAV   NAQ  CAP   128.41  3.000
 FXE  HAV3  CAV  HAV2  108.39  3.000
 FXE  HAV3  CAV  HAV1  108.69  3.000
 FXE  HAV2  CAV  HAV1  109.08  3.000
 FXE  HAV3  CAV  NAQ   109.36  3.000
 FXE  HAV2  CAV  NAQ   109.88  3.000
 FXE  HAV1  CAV  NAQ   111.39  3.000
 FXE  CAG   NAR  NAQ   106.63  3.000
 FXE  NAH   CAG  NAR   125.04  3.000
 FXE  NAH   CAG  CAF   124.07  3.000
 FXE  NAR   CAG  CAF   110.89  3.000
 FXE  HAH   NAH  CAI   118.77  3.000
 FXE  HAH   NAH  CAG   114.69  3.000
 FXE  CAI   NAH  CAG   126.44  3.000
 FXE  NAJ   CAI  OAC   123.90  3.000
 FXE  NAJ   CAI  NAH   112.34  3.000
 FXE  OAC   CAI  NAH   123.76  3.000
 FXE  HAJ   NAJ  CAK   115.92  3.000
 FXE  HAJ   NAJ  CAI   118.08  3.000
 FXE  CAK   NAJ  CAI   123.97  3.000
 FXE  CAS   CAK  CAL   119.28  3.000
 FXE  CAS   CAK  NAJ   118.21  3.000
 FXE  CAL   CAK  NAJ   122.49  3.000
 FXE  HAL   CAL  CAM   119.64  3.000
 FXE  HAL   CAL  CAK   119.71  3.000
 FXE  CAM   CAL  CAK   120.65  3.000
 FXE  HAM   CAM  CAU   120.50  3.000
 FXE  HAM   CAM  CAL   119.63  3.000
 FXE  CAU   CAM  CAL   119.86  3.000
 FXE  HAU   CAU  CAT   119.28  3.000
 FXE  HAU   CAU  CAM   120.44  3.000
 FXE  CAT   CAU  CAM   120.28  3.000
 FXE  HAT   CAT  CAS   120.77  3.000
 FXE  HAT   CAT  CAU   119.16  3.000
 FXE  CAS   CAT  CAU   120.07  3.000
 FXE  OAW   CAS  CAT   124.53  3.000
 FXE  OAW   CAS  CAK   115.62  3.000
 FXE  CAT   CAS  CAK   119.85  3.000
 FXE  CAX   OAW  CAS   118.67  3.000
 FXE  HAX3  CAX  HAX2  108.91  3.000
 FXE  HAX3  CAX  HAX1  108.83  3.000
 FXE  HAX2  CAX  HAX1  108.88  3.000
 FXE  HAX3  CAX  OAW   106.45  3.000
 FXE  HAX2  CAX  OAW   111.85  3.000
 FXE  HAX1  CAX  OAW   111.81  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
 FXE  CONST_01  CAO   CAP  CAF  CAE    0.00   0.0  0
 FXE  CONST_02  NAQ   CAP  CAF  CAE  180.00   0.0  0
 FXE  CONST_03  NAR   CAG  CAF  CAE  180.00   0.0  0
 FXE  CONST_04  CAO   CAN  CAD  CAE    0.00   0.0  0
 FXE  CONST_05  CAN   CAD  CAE  CAF    0.00   0.0  0
 FXE  CONST_06  CAN   CAO  CAP  CAF    0.00   0.0  0
 FXE  CONST_07  NAR   NAQ  CAP  CAF    0.00   0.0  0
 FXE  CONST_08  NAQ   NAR  CAG  CAF    0.00   0.0  0
 FXE  CONST_09  CAP   CAF  CAE  CAD    0.00   0.0  0
 FXE  CONST_10  CAG   CAF  CAE  CAD  180.00   0.0  0
 FXE  CONST_11  CAP   CAO  CAN  CAD    0.00   0.0  0
 FXE  CONST_12  NAQ   CAP  CAO  CAN  180.00   0.0  0
 FXE  CONST_13  CAG   CAF  CAP  CAO  180.00   0.0  0
 FXE  CONST_14  NAR   NAQ  CAP  CAO  180.00   0.0  0
 FXE  CONST_15  NAR   CAG  CAF  CAP    0.00   0.0  0
 FXE  CONST_16  CAG   NAR  NAQ  CAP    0.00   0.0  0
 FXE  CONST_17  CAG   CAF  CAP  NAQ    0.00   0.0  0
 FXE  CONST_18  CAU   CAM  CAL  CAK    0.00   0.0  0
 FXE  CONST_19  CAU   CAT  CAS  CAK    0.00   0.0  0
 FXE  CONST_20  CAT   CAS  CAK  CAL    0.00   0.0  0
 FXE  CONST_21  CAT   CAU  CAM  CAL    0.00   0.0  0
 FXE  CONST_22  CAS   CAK  CAL  CAM    0.00   0.0  0
 FXE  CONST_23  CAS   CAT  CAU  CAM    0.00   0.0  0
 FXE  CONST_24  CAP   CAF  CAE  OAB  180.00   0.0  0
 FXE  CONST_25  CAG   CAF  CAE  OAB    0.00   0.0  0
 FXE  CONST_26  CAN   CAD  CAE  OAB  180.00   0.0  0
 FXE  CONST_27  NAH   CAG  CAF  CAE    0.00   0.0  0
 FXE  CONST_28  CAV   NAQ  CAP  CAF  180.00   0.0  0
 FXE  CONST_29  CAV   NAQ  CAP  CAO    0.00   0.0  0
 FXE  CONST_30  NAH   CAG  CAF  CAP  180.00   0.0  0
 FXE  CONST_31  NAH   CAG  NAR  NAQ  180.00   0.0  0
 FXE  CONST_32  CAG   NAR  NAQ  CAV  180.00   0.0  0
 FXE  CONST_33  CAM   CAL  CAK  NAJ  180.00   0.0  0
 FXE  CONST_34  CAT   CAS  CAK  NAJ  180.00   0.0  0
 FXE  CONST_35  OAW   CAS  CAK  CAL  180.00   0.0  0
 FXE  CONST_36  OAW   CAS  CAT  CAU  180.00   0.0  0
 FXE  CONST_37  HAN   CAN  CAD  CAE  180.00   0.0  0
 FXE  CONST_38  HAD   CAD  CAE  CAF  180.00   0.0  0
 FXE  CONST_39  HAO   CAO  CAP  CAF  180.00   0.0  0
 FXE  CONST_40  HAM   CAM  CAL  CAK  180.00   0.0  0
 FXE  CONST_41  HAT   CAT  CAS  CAK  180.00   0.0  0
 FXE  CONST_42  HAU   CAU  CAM  CAL  180.00   0.0  0
 FXE  CONST_43  HAL   CAL  CAM  CAU  180.00   0.0  0
 FXE  CONST_44  CAI   NAH  CAG  CAF  180.00   0.0  0
 FXE  CONST_45  CAI   NAH  CAG  NAR    0.00   0.0  0
 FXE  CONST_48  HAH   NAH  CAG  CAF    0.00   0.0  0
 FXE  CONST_50  OAC   CAI  NAH  CAG    0.00   0.0  0
 FXE  CONST_51  CAK   NAJ  CAI  OAC    0.00   0.0  0
 FXE  CONST_52  NAJ   CAI  NAH  CAG  180.00   0.0  0
 FXE  CONST_53  CAK   NAJ  CAI  NAH  180.00   0.0  0
 FXE  Var_01    CAF   CAE  OAB  CAA  179.13  30.0  2
 FXE  Var_02    HAV1  CAV  NAQ  CAP  103.68  30.0  2
 FXE  Var_03    HAA1  CAA  OAB  CAE  -60.95  30.0  3
 FXE  Var_04    HAX1  CAX  OAW  CAS  -62.27  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
 FXE  plan-1  NAJ  0.020
 FXE  plan-1  CAK  0.020
 FXE  plan-1  CAL  0.020
 FXE  plan-1  CAM  0.020
 FXE  plan-1  CAU  0.020
 FXE  plan-1  CAT  0.020
 FXE  plan-1  CAS  0.020
 FXE  plan-1  OAW  0.020
 FXE  plan-1  HAL  0.020
 FXE  plan-1  HAM  0.020
 FXE  plan-1  HAU  0.020
 FXE  plan-1  HAT  0.020
 FXE  plan-2  OAB  0.020
 FXE  plan-2  CAE  0.020
 FXE  plan-2  CAF  0.020
 FXE  plan-2  CAD  0.020
 FXE  plan-2  CAN  0.020
 FXE  plan-2  CAO  0.020
 FXE  plan-2  CAP  0.020
 FXE  plan-2  NAQ  0.020
 FXE  plan-2  CAV  0.020
 FXE  plan-2  NAR  0.020
 FXE  plan-2  CAG  0.020
 FXE  plan-2  NAH  0.020
 FXE  plan-2  HAD  0.020
 FXE  plan-2  HAN  0.020
 FXE  plan-2  HAO  0.020
 FXE  plan-3  CAG  0.020
 FXE  plan-3  NAH  0.020
 FXE  plan-3  CAI  0.020
 FXE  plan-3  OAC  0.020
 FXE  plan-3  NAJ  0.020
 FXE  plan-3  CAK  0.020
 FXE  plan-3  HAH  0.020
 FXE  plan-3  HAJ  0.020

