# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:24:27 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 2RB  2RB  N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide  ligand  35  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2RB
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
 2RB  CAA   C   CH3   0  -0.441   -9.3909   1.8805  -0.1772
 2RB  OAO   O   O2    0  -0.461   -8.9092   0.5844   0.1309
 2RB  CAR   C   CR6   0   0.394   -7.5924   0.3529   0.0690
 2RB  CAI   C   CR16  0  -0.329   -7.1774  -0.9505   0.3652
 2RB  CAK   C   CR16  0  -0.248   -5.8410  -1.2807   0.3179
 2RB  CAH   C   CR16  0  -0.370   -6.6399   1.3120  -0.2722
 2RB  CAJ   C   CR16  0  -0.270   -5.2973   0.9676  -0.3044
 2RB  CAV   C   CR6   0  -0.078   -4.8742  -0.3240  -0.0051
 2RB  CAP   C   C     0   0.551   -3.4557  -0.7512  -0.0546
 2RB  OAB   O   O     0  -0.454   -3.1230  -1.9109  -0.2151
 2RB  NAN   N   NH1   0  -0.531   -2.5395   0.2475   0.1026
 2RB  NAM   N   N     0  -0.294   -1.2346  -0.0415   0.0140
 2RB  CAG   C   C1    0   0.045   -0.3652   0.8682   0.2220
 2RB  CAS   C   CR6   0  -0.115    1.0478   0.5561   0.1236
 2RB  CAL   C   CR16  0  -0.275    1.9835   1.5649   0.3394
 2RB  CAQ   C   CR6   0  -0.247    3.3350   1.3169   0.2579
 2RB  BRAE  BR  BR    0  -0.017    4.5718   2.7027   0.5514
 2RB  CAT   C   CR6   0   0.484    3.8107   0.0343  -0.0449
 2RB  OAC   O   OH1   0  -0.584    5.1259  -0.1381  -0.1056
 2RB  CAW   C   CR6   0  -0.371    2.8728  -0.9775  -0.2623
 2RB  BRAF  BR  BR    0   0.005    3.4532  -2.7178  -0.6758
 2RB  CAU   C   CR6   0   0.427    1.4992  -0.7430  -0.1842
 2RB  OAD   O   OH1   0  -0.606    0.6729  -1.7541  -0.4014
 2RB  HAA   H   HCH3  0   0.234   -9.1448   2.1726  -1.2008
 2RB  HAAA  H   HCH3  0   0.264  -10.4720   1.8387  -0.0739
 2RB  HAAB  H   HCH3  0   0.234   -9.0001   2.6334   0.5111
 2RB  HAI   H   HCR6  0   0.271   -7.9161  -1.6973   0.6278
 2RB  HAK   H   HCR6  0   0.265   -5.5404  -2.2946   0.5455
 2RB  HAH   H   HCR6  0   0.289   -6.9212   2.3240  -0.5266
 2RB  HAJ   H   HCR6  0   0.266   -4.5920   1.7343  -0.5995
 2RB  HNAN  H   HNH1  0   0.422   -2.8212   1.1832   0.3672
 2RB  HAG   H   H     0   0.277   -0.6409   1.8920   0.4776
 2RB  HAL   H   HCR6  0   0.291    1.6298   2.5603   0.5768
 2RB  HOAC  H   HOH1  0   0.485    5.3712  -1.0468  -0.3254
 2RB  HOAD  H   HOH1  0   0.486   -0.2579  -1.4307  -0.3135

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
 2RB  CAA  OAO   single    1.417  0.020  1.417
 2RB  OAO  CAR   single    1.338  0.020  1.338
 2RB  CAR  CAI   aromatic  1.400  0.020  1.400
 2RB  CAR  CAH   aromatic  1.394  0.020  1.394
 2RB  CAI  CAK   aromatic  1.377  0.020  1.377
 2RB  CAK  CAV   aromatic  1.398  0.020  1.398
 2RB  CAH  CAJ   aromatic  1.386  0.020  1.386
 2RB  CAJ  CAV   aromatic  1.392  0.020  1.392
 2RB  CAV  CAP   single    1.482  0.020  1.482
 2RB  CAP  OAB   double    1.217  0.020  1.217
 2RB  CAP  NAN   single    1.364  0.020  1.364
 2RB  NAN  NAM   single    1.339  0.020  1.339
 2RB  NAM  CAG   double    1.275  0.020  1.275
 2RB  CAG  CAS   single    1.450  0.020  1.450
 2RB  CAS  CAL   aromatic  1.393  0.020  1.393
 2RB  CAS  CAU   aromatic  1.409  0.020  1.409
 2RB  CAL  CAQ   aromatic  1.377  0.020  1.377
 2RB  CAQ  BRAE  single    1.880  0.020  1.880
 2RB  CAQ  CAT   aromatic  1.401  0.020  1.401
 2RB  CAT  OAC   single    1.328  0.020  1.328
 2RB  CAT  CAW   aromatic  1.397  0.020  1.397
 2RB  CAW  BRAF  single    1.881  0.020  1.881
 2RB  CAW  CAU   aromatic  1.396  0.020  1.396
 2RB  CAU  OAD   single    1.324  0.020  1.324
 2RB  CAA  HAA   single    0.970  0.020  1.090
 2RB  CAA  HAAA  single    0.970  0.020  1.090
 2RB  CAA  HAAB  single    0.970  0.020  1.090
 2RB  CAI  HAI   single    0.930  0.020  1.080
 2RB  CAK  HAK   single    0.930  0.020  1.080
 2RB  CAH  HAH   single    0.930  0.020  1.080
 2RB  CAJ  HAJ   single    0.930  0.020  1.080
 2RB  NAN  HNAN  single    0.860  0.020  1.020
 2RB  CAG  HAG   single    0.930  0.020  1.080
 2RB  CAL  HAL   single    0.930  0.020  1.080
 2RB  OAC  HOAC  single    0.850  0.020  0.980
 2RB  OAD  HOAD  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
 2RB  HAAB  CAA  HAAA  108.81  3.000
 2RB  HAAB  CAA  HAA   108.99  3.000
 2RB  HAAA  CAA  HAA   108.87  3.000
 2RB  HAAB  CAA  OAO   111.83  3.000
 2RB  HAAA  CAA  OAO   106.40  3.000
 2RB  HAA   CAA  OAO   111.82  3.000
 2RB  CAR   OAO  CAA   118.87  3.000
 2RB  CAH   CAR  CAI   119.33  3.000
 2RB  CAH   CAR  OAO   124.37  3.000
 2RB  CAI   CAR  OAO   116.30  3.000
 2RB  HAI   CAI  CAK   120.32  3.000
 2RB  HAI   CAI  CAR   119.43  3.000
 2RB  CAK   CAI  CAR   120.24  3.000
 2RB  HAK   CAK  CAV   119.85  3.000
 2RB  HAK   CAK  CAI   119.15  3.000
 2RB  CAV   CAK  CAI   120.99  3.000
 2RB  HAH   CAH  CAJ   118.63  3.000
 2RB  HAH   CAH  CAR   121.60  3.000
 2RB  CAJ   CAH  CAR   119.76  3.000
 2RB  HAJ   CAJ  CAV   121.18  3.000
 2RB  HAJ   CAJ  CAH   117.46  3.000
 2RB  CAV   CAJ  CAH   121.33  3.000
 2RB  CAP   CAV  CAJ   123.45  3.000
 2RB  CAP   CAV  CAK   118.19  3.000
 2RB  CAJ   CAV  CAK   118.33  3.000
 2RB  NAN   CAP  OAB   121.94  3.000
 2RB  NAN   CAP  CAV   115.33  3.000
 2RB  OAB   CAP  CAV   122.72  3.000
 2RB  HNAN  NAN  NAM   119.20  3.000
 2RB  HNAN  NAN  CAP   121.31  3.000
 2RB  NAM   NAN  CAP   119.25  3.000
 2RB  CAG   NAM  NAN   119.96  3.000
 2RB  HAG   CAG  CAS   117.65  3.000
 2RB  HAG   CAG  NAM   122.38  3.000
 2RB  CAS   CAG  NAM   119.97  3.000
 2RB  CAU   CAS  CAL   119.10  3.000
 2RB  CAU   CAS  CAG   121.68  3.000
 2RB  CAL   CAS  CAG   119.22  3.000
 2RB  HAL   CAL  CAQ   119.96  3.000
 2RB  HAL   CAL  CAS   118.71  3.000
 2RB  CAQ   CAL  CAS   121.33  3.000
 2RB  CAT   CAQ  BRAE  119.02  3.000
 2RB  CAT   CAQ  CAL   120.73  3.000
 2RB  BRAE  CAQ  CAL   120.25  3.000
 2RB  CAW   CAT  OAC   124.33  3.000
 2RB  CAW   CAT  CAQ   117.96  3.000
 2RB  OAC   CAT  CAQ   117.71  3.000
 2RB  HOAC  OAC  CAT   112.57  3.000
 2RB  CAU   CAW  BRAF  118.14  3.000
 2RB  CAU   CAW  CAT   122.04  3.000
 2RB  BRAF  CAW  CAT   119.82  3.000
 2RB  OAD   CAU  CAW   118.47  3.000
 2RB  OAD   CAU  CAS   122.69  3.000
 2RB  CAW   CAU  CAS   118.84  3.000
 2RB  HOAD  OAD  CAU   108.84  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
 2RB  CONST_01  CAV   CAK  CAI  CAR      0.00   0.0  0
 2RB  CONST_02  CAV   CAJ  CAH  CAR      0.00   0.0  0
 2RB  CONST_03  CAJ   CAH  CAR  CAI      0.00   0.0  0
 2RB  CONST_04  CAJ   CAV  CAK  CAI      0.00   0.0  0
 2RB  CONST_05  CAH   CAR  CAI  CAK      0.00   0.0  0
 2RB  CONST_06  CAH   CAJ  CAV  CAK      0.00   0.0  0
 2RB  CONST_07  CAT   CAQ  CAL  CAS      0.00   0.0  0
 2RB  CONST_08  CAT   CAW  CAU  CAS      0.00   0.0  0
 2RB  CONST_09  CAW   CAU  CAS  CAL      0.00   0.0  0
 2RB  CONST_10  CAW   CAT  CAQ  CAL      0.00   0.0  0
 2RB  CONST_11  CAU   CAS  CAL  CAQ      0.00   0.0  0
 2RB  CONST_12  CAU   CAW  CAT  CAQ      0.00   0.0  0
 2RB  CONST_13  CAK   CAI  CAR  OAO    180.00   0.0  0
 2RB  CONST_14  CAJ   CAH  CAR  OAO    180.00   0.0  0
 2RB  CONST_15  CAP   CAV  CAK  CAI    180.00   0.0  0
 2RB  CONST_16  CAP   CAV  CAJ  CAH    180.00   0.0  0
 2RB  CONST_17  CAQ   CAL  CAS  CAG    180.00   0.0  0
 2RB  CONST_18  CAW   CAU  CAS  CAG    180.00   0.0  0
 2RB  CONST_19  BRAE  CAQ  CAL  CAS    180.00   0.0  0
 2RB  CONST_20  BRAF  CAW  CAU  CAS    180.00   0.0  0
 2RB  CONST_21  OAD   CAU  CAS  CAL    180.00   0.0  0
 2RB  CONST_22  OAC   CAT  CAQ  CAL    180.00   0.0  0
 2RB  CONST_23  BRAF  CAW  CAT  CAQ    180.00   0.0  0
 2RB  CONST_24  CAW   CAT  CAQ  BRAE   180.00   0.0  0
 2RB  CONST_25  OAD   CAU  CAW  CAT    180.00   0.0  0
 2RB  CONST_26  CAU   CAW  CAT  OAC    180.00   0.0  0
 2RB  CONST_27  HAK   CAK  CAI  CAR    180.00   0.0  0
 2RB  CONST_28  HAJ   CAJ  CAH  CAR    180.00   0.0  0
 2RB  CONST_29  HAH   CAH  CAR  CAI    180.00   0.0  0
 2RB  CONST_30  HAI   CAI  CAR  CAH    180.00   0.0  0
 2RB  CONST_31  HAL   CAL  CAQ  CAT    180.00   0.0  0
 2RB  CONST_32  NAM   NAN  CAP  CAV    180.00   0.0  0
 2RB  CONST_33  HNAN  NAN  CAP  CAV      0.00   0.0  0
 2RB  CONST_34  NAM   NAN  CAP  OAB      0.00   0.0  0
 2RB  Var_01    CAI   CAR  OAO  CAA   -179.11  30.0  2
 2RB  Var_02    OAB   CAP  CAV  CAK     21.92  30.0  2
 2RB  Var_03    CAL   CAS  CAG  NAM    179.30  30.0  2
 2RB  Var_04    CAS   CAG  NAM  NAN   -179.88   0.0  2
 2RB  Var_05    HAA   CAA  OAO  CAR     60.67  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
 2RB  plan-1  OAO   0.020
 2RB  plan-1  CAR   0.020
 2RB  plan-1  CAI   0.020
 2RB  plan-1  CAK   0.020
 2RB  plan-1  CAH   0.020
 2RB  plan-1  CAJ   0.020
 2RB  plan-1  CAV   0.020
 2RB  plan-1  CAP   0.020
 2RB  plan-1  HAI   0.020
 2RB  plan-1  HAK   0.020
 2RB  plan-1  HAH   0.020
 2RB  plan-1  HAJ   0.020
 2RB  plan-2  CAG   0.020
 2RB  plan-2  CAS   0.020
 2RB  plan-2  CAL   0.020
 2RB  plan-2  CAQ   0.020
 2RB  plan-2  BRAE  0.020
 2RB  plan-2  CAT   0.020
 2RB  plan-2  OAC   0.020
 2RB  plan-2  CAW   0.020
 2RB  plan-2  BRAF  0.020
 2RB  plan-2  CAU   0.020
 2RB  plan-2  OAD   0.020
 2RB  plan-2  HAL   0.020
 2RB  plan-3  CAV   0.020
 2RB  plan-3  CAP   0.020
 2RB  plan-3  OAB   0.020
 2RB  plan-3  NAN   0.020
 2RB  plan-3  NAM   0.020
 2RB  plan-3  HNAN  0.020
 2RB  plan-4  NAN   0.020
 2RB  plan-4  NAM   0.020
 2RB  plan-4  CAG   0.020
 2RB  plan-4  CAS   0.020
 2RB  plan-4  HAG   0.020

