# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 04:50:24 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O
#
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
 4BB  4BB  4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide  ligand  43  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4BB
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
 4BB  CAA   C   CH3   0  -0.632   9.3177   0.2565   0.9521
 4BB  CAY   C   CT    0  -0.178   8.5436  -0.6430  -0.0209
 4BB  CAB   C   CH3   0  -0.630   9.0264  -0.3766  -1.4534
 4BB  CAC   C   CH3   0  -0.665   8.8453  -2.1002   0.3300
 4BB  CAW   C   CR6   0   0.202   7.0581  -0.3183   0.0639
 4BB  CAM   C   CR16  0  -0.297   6.6180   0.9860  -0.1853
 4BB  CAK   C   CR16  0  -0.250   5.2802   1.3240  -0.1208
 4BB  CAL   C   CR16  0  -0.323   6.0919  -1.2703   0.3765
 4BB  CAJ   C   CR16  0  -0.263   4.7436  -0.9434   0.4293
 4BB  CAS   C   CR6   0  -0.072   4.3201   0.3567   0.1751
 4BB  CAQ   C   C     0   0.547   2.8961   0.7766   0.2434
 4BB  OAD   O   O     0  -0.451   2.5591   1.9184   0.4932
 4BB  NAP   N   NH1   0  -0.526   1.9910  -0.2106  -0.0062
 4BB  NAO   N   N     0  -0.295   0.6813   0.0631   0.0695
 4BB  CAI   C   C1    0   0.046  -0.1720  -0.8374  -0.2262
 4BB  CAT   C   CR6   0  -0.115  -1.5903  -0.5475  -0.1479
 4BB  CAN   C   CR16  0  -0.275  -2.5062  -1.5493  -0.4606
 4BB  CAR   C   CR6   0  -0.247  -3.8623  -1.3218  -0.4042
 4BB  BRAG  BR  BR    0  -0.016  -5.0717  -2.6970  -0.8304
 4BB  CAU   C   CR6   0   0.485  -4.3631  -0.0673  -0.0310
 4BB  OAE   O   OH1   0  -0.584  -5.6813   0.0863  -0.0003
 4BB  CAX   C   CR6   0  -0.372  -3.4451   0.9376   0.2822
 4BB  BRAH  BR  BR    0   0.006  -4.0597   2.6405   0.7898
 4BB  CAV   C   CR6   0   0.428  -2.0670   0.7231   0.2319
 4BB  OAF   O   OH1   0  -0.606  -1.2600   1.7256   0.5417
 4BB  HAA   H   HCH3  0   0.230   9.1696   1.3160   0.7398
 4BB  HAAA  H   HCH3  0   0.231   9.0132   0.0762   1.9844
 4BB  HAAB  H   HCH3  0   0.230  10.3878   0.0540   0.8770
 4BB  HAB   H   HCH3  0   0.230  10.0898  -0.6074  -1.5431
 4BB  HABA  H   HCH3  0   0.231   8.4869  -0.9943  -2.1735
 4BB  HABB  H   HCH3  0   0.230   8.8916   0.6664  -1.7435
 4BB  HAC   H   HCH3  0   0.232   8.5257  -2.3514   1.3427
 4BB  HACA  H   HCH3  0   0.232   8.3688  -2.7993  -0.3594
 4BB  HACB  H   HCH3  0   0.240   9.9214  -2.2709   0.2743
 4BB  HAM   H   HCR6  0   0.254   7.3334   1.7612  -0.4308
 4BB  HAK   H   HCR6  0   0.260   4.9776   2.3447  -0.3142
 4BB  HAL   H   HCR6  0   0.260   6.3749  -2.2900   0.5955
 4BB  HAJ   H   HCR6  0   0.261   4.0396  -1.7201   0.7013
 4BB  HNAP  H   HNH1  0   0.423   2.2879  -1.1208  -0.3361
 4BB  HAI   H   H     0   0.278   0.1226  -1.8380  -0.5447
 4BB  HAN   H   HCR6  0   0.292  -2.1330  -2.5223  -0.7542
 4BB  HOAE  H   HOH1  0   0.485  -5.9461   0.9744   0.2743
 4BB  HOAF  H   HOH1  0   0.486  -0.3227   1.4190   0.4613

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
 4BB  CAA  CAY   single    1.535  0.020  1.535
 4BB  CAY  CAB   single    1.535  0.020  1.535
 4BB  CAY  CAC   single    1.529  0.020  1.529
 4BB  CAY  CAW   single    1.523  0.020  1.523
 4BB  CAW  CAM   aromatic  1.399  0.020  1.399
 4BB  CAW  CAL   aromatic  1.392  0.020  1.392
 4BB  CAM  CAK   aromatic  1.381  0.020  1.381
 4BB  CAK  CAS   aromatic  1.395  0.020  1.395
 4BB  CAL  CAJ   aromatic  1.388  0.020  1.388
 4BB  CAJ  CAS   aromatic  1.391  0.020  1.391
 4BB  CAS  CAQ   single    1.486  0.020  1.486
 4BB  CAQ  OAD   double    1.216  0.020  1.216
 4BB  CAQ  NAP   single    1.362  0.020  1.362
 4BB  NAP  NAO   single    1.340  0.020  1.340
 4BB  NAO  CAI   double    1.275  0.020  1.275
 4BB  CAI  CAT   single    1.450  0.020  1.450
 4BB  CAT  CAN   aromatic  1.393  0.020  1.393
 4BB  CAT  CAV   aromatic  1.409  0.020  1.409
 4BB  CAN  CAR   aromatic  1.376  0.020  1.376
 4BB  CAR  BRAG  single    1.880  0.020  1.880
 4BB  CAR  CAU   aromatic  1.401  0.020  1.401
 4BB  CAU  OAE   single    1.327  0.020  1.327
 4BB  CAU  CAX   aromatic  1.397  0.020  1.397
 4BB  CAX  BRAH  single    1.880  0.020  1.880
 4BB  CAX  CAV   aromatic  1.396  0.020  1.396
 4BB  CAV  OAF   single    1.324  0.020  1.324
 4BB  CAA  HAA   single    0.970  0.020  1.090
 4BB  CAA  HAAA  single    0.970  0.020  1.090
 4BB  CAA  HAAB  single    0.970  0.020  1.090
 4BB  CAB  HAB   single    0.970  0.020  1.090
 4BB  CAB  HABA  single    0.970  0.020  1.090
 4BB  CAB  HABB  single    0.970  0.020  1.090
 4BB  CAC  HAC   single    0.970  0.020  1.090
 4BB  CAC  HACA  single    0.970  0.020  1.090
 4BB  CAC  HACB  single    0.970  0.020  1.090
 4BB  CAM  HAM   single    0.930  0.020  1.080
 4BB  CAK  HAK   single    0.930  0.020  1.080
 4BB  CAL  HAL   single    0.930  0.020  1.080
 4BB  CAJ  HAJ   single    0.930  0.020  1.080
 4BB  NAP  HNAP  single    0.860  0.020  1.020
 4BB  CAI  HAI   single    0.930  0.020  1.080
 4BB  CAN  HAN   single    0.930  0.020  1.080
 4BB  OAE  HOAE  single    0.850  0.020  0.980
 4BB  OAF  HOAF  single    0.850  0.020  0.980

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
 4BB  HAAB  CAA  HAAA  107.93  3.000
 4BB  HAAB  CAA  HAA   107.46  3.000
 4BB  HAAA  CAA  HAA   107.86  3.000
 4BB  HAAB  CAA  CAY   110.01  3.000
 4BB  HAAA  CAA  CAY   111.23  3.000
 4BB  HAA   CAA  CAY   112.18  3.000
 4BB  CAW   CAY  CAC   112.51  3.000
 4BB  CAW   CAY  CAB   108.77  3.000
 4BB  CAC   CAY  CAB   108.51  3.000
 4BB  CAW   CAY  CAA   109.38  3.000
 4BB  CAC   CAY  CAA   108.27  3.000
 4BB  CAB   CAY  CAA   109.35  3.000
 4BB  HABB  CAB  HABA  107.73  3.000
 4BB  HABB  CAB  HAB   107.49  3.000
 4BB  HABA  CAB  HAB   107.92  3.000
 4BB  HABB  CAB  CAY   112.03  3.000
 4BB  HABA  CAB  CAY   111.23  3.000
 4BB  HAB   CAB  CAY   110.27  3.000
 4BB  HACB  CAC  HACA  107.35  3.000
 4BB  HACB  CAC  HAC   107.47  3.000
 4BB  HACA  CAC  HAC   108.11  3.000
 4BB  HACB  CAC  CAY   109.40  3.000
 4BB  HACA  CAC  CAY   112.30  3.000
 4BB  HAC   CAC  CAY   112.00  3.000
 4BB  CAL   CAW  CAM   117.34  3.000
 4BB  CAL   CAW  CAY   122.94  3.000
 4BB  CAM   CAW  CAY   119.71  3.000
 4BB  HAM   CAM  CAK   118.37  3.000
 4BB  HAM   CAM  CAW   120.00  3.000
 4BB  CAK   CAM  CAW   121.63  3.000
 4BB  HAK   CAK  CAS   119.98  3.000
 4BB  HAK   CAK  CAM   119.56  3.000
 4BB  CAS   CAK  CAM   120.46  3.000
 4BB  HAL   CAL  CAJ   117.96  3.000
 4BB  HAL   CAL  CAW   120.60  3.000
 4BB  CAJ   CAL  CAW   121.44  3.000
 4BB  HAJ   CAJ  CAS   121.22  3.000
 4BB  HAJ   CAJ  CAL   118.16  3.000
 4BB  CAS   CAJ  CAL   120.59  3.000
 4BB  CAQ   CAS  CAJ   123.20  3.000
 4BB  CAQ   CAS  CAK   118.26  3.000
 4BB  CAJ   CAS  CAK   118.52  3.000
 4BB  NAP   CAQ  OAD   122.26  3.000
 4BB  NAP   CAQ  CAS   115.05  3.000
 4BB  OAD   CAQ  CAS   122.69  3.000
 4BB  HNAP  NAP  NAO   119.24  3.000
 4BB  HNAP  NAP  CAQ   121.08  3.000
 4BB  NAO   NAP  CAQ   119.40  3.000
 4BB  CAI   NAO  NAP   119.78  3.000
 4BB  HAI   CAI  CAT   117.62  3.000
 4BB  HAI   CAI  NAO   122.33  3.000
 4BB  CAT   CAI  NAO   120.06  3.000
 4BB  CAV   CAT  CAN   119.11  3.000
 4BB  CAV   CAT  CAI   121.72  3.000
 4BB  CAN   CAT  CAI   119.16  3.000
 4BB  HAN   CAN  CAR   119.96  3.000
 4BB  HAN   CAN  CAT   118.72  3.000
 4BB  CAR   CAN  CAT   121.32  3.000
 4BB  CAU   CAR  BRAG  119.02  3.000
 4BB  CAU   CAR  CAN   120.73  3.000
 4BB  BRAG  CAR  CAN   120.24  3.000
 4BB  CAX   CAU  OAE   124.35  3.000
 4BB  CAX   CAU  CAR   117.96  3.000
 4BB  OAE   CAU  CAR   117.69  3.000
 4BB  HOAE  OAE  CAU   112.64  3.000
 4BB  CAV   CAX  BRAH  118.15  3.000
 4BB  CAV   CAX  CAU   122.03  3.000
 4BB  BRAH  CAX  CAU   119.83  3.000
 4BB  OAF   CAV  CAX   118.50  3.000
 4BB  OAF   CAV  CAT   122.66  3.000
 4BB  CAX   CAV  CAT   118.84  3.000
 4BB  HOAF  OAF  CAV   108.89  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
 4BB  CONST_01  CAS   CAK  CAM  CAW      0.00   0.0  0
 4BB  CONST_02  CAS   CAJ  CAL  CAW      0.00   0.0  0
 4BB  CONST_03  CAJ   CAL  CAW  CAM      0.00   0.0  0
 4BB  CONST_04  CAJ   CAS  CAK  CAM      0.00   0.0  0
 4BB  CONST_05  CAL   CAW  CAM  CAK      0.00   0.0  0
 4BB  CONST_06  CAL   CAJ  CAS  CAK      0.00   0.0  0
 4BB  CONST_07  CAU   CAR  CAN  CAT      0.00   0.0  0
 4BB  CONST_08  CAU   CAX  CAV  CAT      0.00   0.0  0
 4BB  CONST_09  CAX   CAV  CAT  CAN      0.00   0.0  0
 4BB  CONST_10  CAX   CAU  CAR  CAN      0.00   0.0  0
 4BB  CONST_11  CAV   CAT  CAN  CAR      0.00   0.0  0
 4BB  CONST_12  CAV   CAX  CAU  CAR      0.00   0.0  0
 4BB  CONST_13  CAK   CAM  CAW  CAY    180.00   0.0  0
 4BB  CONST_14  CAJ   CAL  CAW  CAY    180.00   0.0  0
 4BB  CONST_15  CAQ   CAS  CAK  CAM    180.00   0.0  0
 4BB  CONST_16  CAQ   CAS  CAJ  CAL    180.00   0.0  0
 4BB  CONST_17  CAR   CAN  CAT  CAI    180.00   0.0  0
 4BB  CONST_18  CAX   CAV  CAT  CAI    180.00   0.0  0
 4BB  CONST_19  BRAG  CAR  CAN  CAT    180.00   0.0  0
 4BB  CONST_20  BRAH  CAX  CAV  CAT    180.00   0.0  0
 4BB  CONST_21  OAF   CAV  CAT  CAN    180.00   0.0  0
 4BB  CONST_22  OAE   CAU  CAR  CAN    180.00   0.0  0
 4BB  CONST_23  BRAH  CAX  CAU  CAR    180.00   0.0  0
 4BB  CONST_24  CAX   CAU  CAR  BRAG   180.00   0.0  0
 4BB  CONST_25  OAF   CAV  CAX  CAU    180.00   0.0  0
 4BB  CONST_26  CAV   CAX  CAU  OAE    180.00   0.0  0
 4BB  CONST_27  HAK   CAK  CAM  CAW    180.00   0.0  0
 4BB  CONST_28  HAJ   CAJ  CAL  CAW    180.00   0.0  0
 4BB  CONST_29  HAL   CAL  CAW  CAM    180.00   0.0  0
 4BB  CONST_30  HAM   CAM  CAW  CAL    180.00   0.0  0
 4BB  CONST_31  HAN   CAN  CAR  CAU    180.00   0.0  0
 4BB  CONST_32  NAO   NAP  CAQ  CAS    180.00   0.0  0
 4BB  CONST_33  HNAP  NAP  CAQ  CAS      0.00   0.0  0
 4BB  CONST_34  NAO   NAP  CAQ  OAD      0.00   0.0  0
 4BB  Var_01    CAM   CAW  CAY  CAA     57.58  30.0  2
 4BB  Var_02    OAD   CAQ  CAS  CAK    -24.90  30.0  2
 4BB  Var_03    CAN   CAT  CAI  NAO   -179.28  30.0  2
 4BB  Var_04    CAT   CAI  NAO  NAP   -179.93   0.0  2
 4BB  Var_05    HAA   CAA  CAY  CAW    -58.69  30.0  3
 4BB  Var_06    HAB   CAB  CAY  CAW   -179.68  30.0  3
 4BB  Var_07    HAC   CAC  CAY  CAW    -59.73  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
 4BB  plan-1  CAY   0.020
 4BB  plan-1  CAW   0.020
 4BB  plan-1  CAM   0.020
 4BB  plan-1  CAK   0.020
 4BB  plan-1  CAL   0.020
 4BB  plan-1  CAJ   0.020
 4BB  plan-1  CAS   0.020
 4BB  plan-1  CAQ   0.020
 4BB  plan-1  HAM   0.020
 4BB  plan-1  HAK   0.020
 4BB  plan-1  HAL   0.020
 4BB  plan-1  HAJ   0.020
 4BB  plan-2  CAI   0.020
 4BB  plan-2  CAT   0.020
 4BB  plan-2  CAN   0.020
 4BB  plan-2  CAR   0.020
 4BB  plan-2  BRAG  0.020
 4BB  plan-2  CAU   0.020
 4BB  plan-2  OAE   0.020
 4BB  plan-2  CAX   0.020
 4BB  plan-2  BRAH  0.020
 4BB  plan-2  CAV   0.020
 4BB  plan-2  OAF   0.020
 4BB  plan-2  HAN   0.020
 4BB  plan-3  CAS   0.020
 4BB  plan-3  CAQ   0.020
 4BB  plan-3  OAD   0.020
 4BB  plan-3  NAP   0.020
 4BB  plan-3  NAO   0.020
 4BB  plan-3  HNAP  0.020
 4BB  plan-4  NAP   0.020
 4BB  plan-4  NAO   0.020
 4BB  plan-4  CAI   0.020
 4BB  plan-4  CAT   0.020
 4BB  plan-4  HAI   0.020

