# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:17:13 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c(O)c1Br
#
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
 2BC  2BC  N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide  ligand  37  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_2BC
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
 2BC  CAN   C   CR16  0  -0.337   -5.5143  -0.7368  -0.0451
 2BC  CAY   C   CR66  0   0.141   -6.8574  -0.3185   0.0559
 2BC  CAK   C   CR16  0  -0.305   -7.9056  -1.2378   0.2994
 2BC  CAH   C   CR16  0  -0.255   -9.1997  -0.8056   0.3912
 2BC  CAG   C   CR16  0  -0.250   -9.5063   0.5642   0.2416
 2BC  CAJ   C   CR16  0  -0.306   -8.5136   1.4756   0.0042
 2BC  CAX   C   CR66  0   0.114   -7.1664   1.0582  -0.0933
 2BC  CAL   C   CR16  0  -0.297   -6.1125   1.9678  -0.3403
 2BC  CAI   C   CR16  0  -0.293   -4.8184   1.5394  -0.4222
 2BC  CAV   C   CR6   0  -0.053   -4.5037   0.1664  -0.2654
 2BC  CAQ   C   C     0   0.559   -3.1140  -0.3615  -0.3485
 2BC  OAA   O   O     0  -0.449   -2.8673  -1.5224  -0.6139
 2BC  NAP   N   NH1   0  -0.532   -2.1329   0.5467  -0.0895
 2BC  NAO   N   N     0  -0.294   -0.8511   0.1583  -0.1439
 2BC  CAF   C   C1    0   0.047    0.0747   0.9882   0.1395
 2BC  CAU   C   CR6   0  -0.114    1.4623   0.5694   0.0957
 2BC  CAM   C   CR16  0  -0.281    2.4575   1.4962   0.3872
 2BC  CAR   C   CR6   0  -0.260    3.7905   1.1460   0.3693
 2BC  BRAD  BR  BR    0  -0.015    5.1010   2.4430   0.7657
 2BC  CAS   C   CR6   0   0.469    4.1809  -0.1645   0.0612
 2BC  OAB   O   OH1   0  -0.581    5.4391  -0.5878   0.0278
 2BC  CAW   C   CR6   0  -0.348    3.1808  -1.0946  -0.2308
 2BC  BRAE  BR  BR    0   0.005    3.6686  -2.8565  -0.6459
 2BC  CAT   C   CR6   0   0.431    1.8293  -0.7556  -0.2249
 2BC  OAC   O   OH1   0  -0.605    0.9389  -1.6899  -0.5184
 2BC  HAN   H   HCR6  0   0.263   -5.2883  -1.7902   0.0665
 2BC  HAK   H   HCR6  0   0.261   -7.6694  -2.2890   0.4114
 2BC  HAH   H   HCR6  0   0.264   -9.9961  -1.5136   0.5787
 2BC  HAG   H   HCR6  0   0.264  -10.5355   0.8907   0.3157
 2BC  HAJ   H   HCR6  0   0.261   -8.7480   2.5266  -0.1120
 2BC  HAL   H   HCR6  0   0.265   -6.3416   3.0179  -0.4727
 2BC  HAI   H   HCR6  0   0.262   -4.0471   2.2672  -0.6388
 2BC  HNAP  H   HNH1  0   0.425   -2.3509   1.4780   0.2421
 2BC  HAF   H   H     0   0.279   -0.1327   2.0203   0.4249
 2BC  HAM   H   HCR6  0   0.294    2.1683   2.5099   0.6341
 2BC  HOAB  H   HOH1  0   0.486    6.0699   0.1124   0.2425
 2BC  HOAC  H   HOH1  0   0.486    0.0333  -1.2957  -0.4715

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
 2BC  CAN  CAY   aromatic  1.410  0.020  1.410
 2BC  CAN  CAV   aromatic  1.373  0.020  1.373
 2BC  CAY  CAK   aromatic  1.415  0.020  1.415
 2BC  CAY  CAX   aromatic  1.419  0.020  1.419
 2BC  CAK  CAH   aromatic  1.367  0.020  1.367
 2BC  CAH  CAG   aromatic  1.412  0.020  1.412
 2BC  CAG  CAJ   aromatic  1.368  0.020  1.368
 2BC  CAJ  CAX   aromatic  1.414  0.020  1.414
 2BC  CAX  CAL   aromatic  1.414  0.020  1.414
 2BC  CAL  CAI   aromatic  1.366  0.020  1.366
 2BC  CAI  CAV   aromatic  1.417  0.020  1.417
 2BC  CAV  CAQ   single    1.489  0.020  1.489
 2BC  CAQ  OAA   double    1.216  0.020  1.216
 2BC  CAQ  NAP   single    1.362  0.020  1.362
 2BC  NAP  NAO   single    1.340  0.020  1.340
 2BC  NAO  CAF   double    1.275  0.020  1.275
 2BC  CAF  CAU   single    1.450  0.020  1.450
 2BC  CAU  CAM   aromatic  1.391  0.020  1.391
 2BC  CAU  CAT   aromatic  1.412  0.020  1.412
 2BC  CAM  CAR   aromatic  1.378  0.020  1.378
 2BC  CAR  BRAD  single    1.886  0.020  1.886
 2BC  CAR  CAS   aromatic  1.402  0.020  1.402
 2BC  CAS  OAB   single    1.328  0.020  1.328
 2BC  CAS  CAW   aromatic  1.397  0.020  1.397
 2BC  CAW  BRAE  single    1.875  0.020  1.875
 2BC  CAW  CAT   aromatic  1.393  0.020  1.393
 2BC  CAT  OAC   single    1.324  0.020  1.324
 2BC  CAN  HAN   single    0.930  0.020  1.080
 2BC  CAK  HAK   single    0.930  0.020  1.080
 2BC  CAH  HAH   single    0.930  0.020  1.080
 2BC  CAG  HAG   single    0.930  0.020  1.080
 2BC  CAJ  HAJ   single    0.930  0.020  1.080
 2BC  CAL  HAL   single    0.930  0.020  1.080
 2BC  CAI  HAI   single    0.930  0.020  1.080
 2BC  NAP  HNAP  single    0.860  0.020  1.020
 2BC  CAF  HAF   single    0.930  0.020  1.080
 2BC  CAM  HAM   single    0.930  0.020  1.080
 2BC  OAB  HOAB  single    0.850  0.020  0.980
 2BC  OAC  HOAC  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
 2BC  HAN   CAN  CAV   120.18  3.000
 2BC  HAN   CAN  CAY   118.67  3.000
 2BC  CAV   CAN  CAY   121.15  3.000
 2BC  CAX   CAY  CAK   119.15  3.000
 2BC  CAX   CAY  CAN   119.19  3.000
 2BC  CAK   CAY  CAN   121.66  3.000
 2BC  HAK   CAK  CAH   120.41  3.000
 2BC  HAK   CAK  CAY   119.12  3.000
 2BC  CAH   CAK  CAY   120.47  3.000
 2BC  HAH   CAH  CAG   119.57  3.000
 2BC  HAH   CAH  CAK   120.09  3.000
 2BC  CAG   CAH  CAK   120.34  3.000
 2BC  HAG   CAG  CAJ   120.06  3.000
 2BC  HAG   CAG  CAH   119.47  3.000
 2BC  CAJ   CAG  CAH   120.47  3.000
 2BC  HAJ   CAJ  CAX   119.03  3.000
 2BC  HAJ   CAJ  CAG   120.52  3.000
 2BC  CAX   CAJ  CAG   120.44  3.000
 2BC  CAL   CAX  CAJ   122.17  3.000
 2BC  CAL   CAX  CAY   118.70  3.000
 2BC  CAJ   CAX  CAY   119.13  3.000
 2BC  HAL   CAL  CAI   119.83  3.000
 2BC  HAL   CAL  CAX   119.17  3.000
 2BC  CAI   CAL  CAX   120.99  3.000
 2BC  HAI   CAI  CAV   121.02  3.000
 2BC  HAI   CAI  CAL   118.44  3.000
 2BC  CAV   CAI  CAL   120.51  3.000
 2BC  CAQ   CAV  CAI   122.99  3.000
 2BC  CAQ   CAV  CAN   117.56  3.000
 2BC  CAI   CAV  CAN   119.44  3.000
 2BC  NAP   CAQ  OAA   122.14  3.000
 2BC  NAP   CAQ  CAV   115.18  3.000
 2BC  OAA   CAQ  CAV   122.68  3.000
 2BC  HNAP  NAP  NAO   119.07  3.000
 2BC  HNAP  NAP  CAQ   121.38  3.000
 2BC  NAO   NAP  CAQ   119.20  3.000
 2BC  CAF   NAO  NAP   119.78  3.000
 2BC  HAF   CAF  CAU   117.59  3.000
 2BC  HAF   CAF  NAO   122.40  3.000
 2BC  CAU   CAF  NAO   120.00  3.000
 2BC  CAT   CAU  CAM   119.15  3.000
 2BC  CAT   CAU  CAF   121.78  3.000
 2BC  CAM   CAU  CAF   119.07  3.000
 2BC  HAM   CAM  CAR   119.94  3.000
 2BC  HAM   CAM  CAU   118.73  3.000
 2BC  CAR   CAM  CAU   121.33  3.000
 2BC  CAS   CAR  BRAD  119.71  3.000
 2BC  CAS   CAR  CAM   120.64  3.000
 2BC  BRAD  CAR  CAM   119.64  3.000
 2BC  CAW   CAS  OAB   117.45  3.000
 2BC  CAW   CAS  CAR   117.98  3.000
 2BC  OAB   CAS  CAR   124.57  3.000
 2BC  HOAB  OAB  CAS   112.45  3.000
 2BC  CAT   CAW  BRAE  118.81  3.000
 2BC  CAT   CAW  CAS   122.12  3.000
 2BC  BRAE  CAW  CAS   119.07  3.000
 2BC  OAC   CAT  CAW   118.68  3.000
 2BC  OAC   CAT  CAU   122.55  3.000
 2BC  CAW   CAT  CAU   118.78  3.000
 2BC  HOAC  OAC  CAT   108.92  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
 2BC  CONST_01  CAH   CAK  CAY  CAN   180.00   0.0  0
 2BC  CONST_02  CAJ   CAX  CAY  CAN   180.00   0.0  0
 2BC  CONST_03  CAL   CAX  CAY  CAN     0.00   0.0  0
 2BC  CONST_04  CAL   CAI  CAV  CAN     0.00   0.0  0
 2BC  CONST_05  CAI   CAV  CAN  CAY     0.00   0.0  0
 2BC  CONST_06  CAG   CAH  CAK  CAY     0.00   0.0  0
 2BC  CONST_07  CAG   CAJ  CAX  CAY     0.00   0.0  0
 2BC  CONST_08  CAI   CAL  CAX  CAY     0.00   0.0  0
 2BC  CONST_09  CAV   CAN  CAY  CAK   180.00   0.0  0
 2BC  CONST_10  CAJ   CAX  CAY  CAK     0.00   0.0  0
 2BC  CONST_11  CAL   CAX  CAY  CAK   180.00   0.0  0
 2BC  CONST_12  CAJ   CAG  CAH  CAK     0.00   0.0  0
 2BC  CONST_13  CAX   CAY  CAK  CAH     0.00   0.0  0
 2BC  CONST_14  CAX   CAJ  CAG  CAH     0.00   0.0  0
 2BC  CONST_15  CAL   CAX  CAJ  CAG   180.00   0.0  0
 2BC  CONST_16  CAI   CAL  CAX  CAJ   180.00   0.0  0
 2BC  CONST_17  CAV   CAN  CAY  CAX     0.00   0.0  0
 2BC  CONST_18  CAV   CAI  CAL  CAX     0.00   0.0  0
 2BC  CONST_19  CAS   CAR  CAM  CAU     0.00   0.0  0
 2BC  CONST_20  CAS   CAW  CAT  CAU     0.00   0.0  0
 2BC  CONST_21  CAW   CAT  CAU  CAM     0.00   0.0  0
 2BC  CONST_22  CAW   CAS  CAR  CAM     0.00   0.0  0
 2BC  CONST_23  CAT   CAU  CAM  CAR     0.00   0.0  0
 2BC  CONST_24  CAT   CAW  CAS  CAR     0.00   0.0  0
 2BC  CONST_25  CAQ   CAV  CAN  CAY   180.00   0.0  0
 2BC  CONST_26  CAQ   CAV  CAI  CAL   180.00   0.0  0
 2BC  CONST_27  CAR   CAM  CAU  CAF   180.00   0.0  0
 2BC  CONST_28  CAW   CAT  CAU  CAF   180.00   0.0  0
 2BC  CONST_29  BRAD  CAR  CAM  CAU   180.00   0.0  0
 2BC  CONST_30  BRAE  CAW  CAT  CAU   180.00   0.0  0
 2BC  CONST_31  OAC   CAT  CAU  CAM   180.00   0.0  0
 2BC  CONST_32  OAB   CAS  CAR  CAM   180.00   0.0  0
 2BC  CONST_33  BRAE  CAW  CAS  CAR   180.00   0.0  0
 2BC  CONST_34  CAW   CAS  CAR  BRAD  180.00   0.0  0
 2BC  CONST_35  OAC   CAT  CAW  CAS   180.00   0.0  0
 2BC  CONST_36  CAT   CAW  CAS  OAB   180.00   0.0  0
 2BC  CONST_37  HAK   CAK  CAY  CAN     0.00   0.0  0
 2BC  CONST_38  HAI   CAI  CAV  CAN   180.00   0.0  0
 2BC  CONST_39  HAH   CAH  CAK  CAY   180.00   0.0  0
 2BC  CONST_40  HAJ   CAJ  CAX  CAY   180.00   0.0  0
 2BC  CONST_41  HAL   CAL  CAX  CAY   180.00   0.0  0
 2BC  CONST_42  HAN   CAN  CAY  CAK     0.00   0.0  0
 2BC  CONST_43  HAG   CAG  CAH  CAK   180.00   0.0  0
 2BC  CONST_44  HAM   CAM  CAR  CAS   180.00   0.0  0
 2BC  CONST_45  NAO   NAP  CAQ  CAV   180.00   0.0  0
 2BC  CONST_46  HNAP  NAP  CAQ  CAV     0.00   0.0  0
 2BC  CONST_47  NAO   NAP  CAQ  OAA     0.00   0.0  0
 2BC  Var_01    OAA   CAQ  CAV  CAN    21.69  30.0  2
 2BC  Var_02    CAM   CAU  CAF  NAO   178.96  30.0  2
 2BC  Var_03    CAU   CAF  NAO  NAP   179.36   0.0  2

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
 2BC  plan-1  CAF   0.020
 2BC  plan-1  CAU   0.020
 2BC  plan-1  CAM   0.020
 2BC  plan-1  CAR   0.020
 2BC  plan-1  BRAD  0.020
 2BC  plan-1  CAS   0.020
 2BC  plan-1  OAB   0.020
 2BC  plan-1  CAW   0.020
 2BC  plan-1  BRAE  0.020
 2BC  plan-1  CAT   0.020
 2BC  plan-1  OAC   0.020
 2BC  plan-1  HAM   0.020
 2BC  plan-2  CAN   0.020
 2BC  plan-2  CAY   0.020
 2BC  plan-2  CAK   0.020
 2BC  plan-2  CAH   0.020
 2BC  plan-2  CAG   0.020
 2BC  plan-2  CAJ   0.020
 2BC  plan-2  CAX   0.020
 2BC  plan-2  CAL   0.020
 2BC  plan-2  CAI   0.020
 2BC  plan-2  CAV   0.020
 2BC  plan-2  CAQ   0.020
 2BC  plan-2  HAN   0.020
 2BC  plan-2  HAK   0.020
 2BC  plan-2  HAH   0.020
 2BC  plan-2  HAG   0.020
 2BC  plan-2  HAJ   0.020
 2BC  plan-2  HAL   0.020
 2BC  plan-2  HAI   0.020
 2BC  plan-3  CAV   0.020
 2BC  plan-3  CAQ   0.020
 2BC  plan-3  OAA   0.020
 2BC  plan-3  NAP   0.020
 2BC  plan-3  NAO   0.020
 2BC  plan-3  HNAP  0.020
 2BC  plan-4  NAP   0.020
 2BC  plan-4  NAO   0.020
 2BC  plan-4  CAF   0.020
 2BC  plan-4  CAU   0.020
 2BC  plan-4  HAF   0.020

