# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:01:08 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-(3,5-dibromo-4-hydroxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br
#
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
 LJ5  LJ5  N-(3,5-dibromo-4-hydroxyphenyl)benzamide  ligand  27  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LJ5
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
 LJ5  CAJ   C   CR16  0  -0.297  -0.1695   1.0076  -0.1149
 LJ5  CAO   C   CR6   0  -0.216  -1.5545   1.0805  -0.1431
 LJ5  BRAC  BR  BR    0  -0.011  -2.3553   2.7900  -0.1503
 LJ5  CAR   C   CR6   0   0.436  -2.3734  -0.0478  -0.1646
 LJ5  OAB   O   OH1   0  -0.593  -3.7079  -0.0393  -0.1929
 LJ5  CAP   C   CR6   0  -0.205  -1.7198  -1.2829  -0.1537
 LJ5  BRAD  BR  BR    0  -0.004  -2.7591  -2.8493  -0.1808
 LJ5  CAK   C   CR16  0  -0.324  -0.3444  -1.3846  -0.1253
 LJ5  CAN   C   CR6   0   0.385   0.4504  -0.2381  -0.1073
 LJ5  NAL   N   NH1   0  -0.766   1.8331  -0.4343  -0.0932
 LJ5  CAM   C   C     0   0.530   2.8220   0.4903  -0.0004
 LJ5  OAA   O   O     0  -0.460   2.6209   1.6844   0.1410
 LJ5  CAQ   C   CR6   0  -0.039   4.2075  -0.0625  -0.0635
 LJ5  CAH   C   CR16  0  -0.264   5.2192   0.6399   0.5892
 LJ5  CAF   C   CR16  0  -0.241   6.5247   0.1769   0.5571
 LJ5  CAE   C   CR16  0  -0.248   6.8367  -0.9807  -0.1449
 LJ5  CAG   C   CR16  0  -0.240   5.8375  -1.6735  -0.8143
 LJ5  CAI   C   CR16  0  -0.296   4.5271  -1.2194  -0.7726
 LJ5  HAJ   H   HCR6  0   0.311   0.4139   1.9132  -0.0975
 LJ5  HOAB  H   HOH1  0   0.482  -4.0673   0.8565  -0.2243
 LJ5  HAK   H   HCR6  0   0.301   0.1224  -2.3619  -0.1199
 LJ5  HNAL  H   HNH1  0   0.429   2.1186  -1.4015  -0.1040
 LJ5  HAH   H   HCR6  0   0.264   4.9831   1.5454   1.1320
 LJ5  HAF   H   HCR6  0   0.266   7.2999   0.7205   1.0805
 LJ5  HAE   H   HCR6  0   0.267   7.8573  -1.3389  -0.1742
 LJ5  HAG   H   HCR6  0   0.267   6.0761  -2.5673  -1.3750
 LJ5  HAI   H   HCR6  0   0.266   3.7714  -1.7642  -1.3256

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
 LJ5  CAJ  CAO   aromatic  1.387  0.020  1.387
 LJ5  CAJ  CAN   aromatic  1.391  0.020  1.391
 LJ5  CAO  BRAC  single    1.888  0.020  1.888
 LJ5  CAO  CAR   aromatic  1.394  0.020  1.394
 LJ5  CAR  OAB   single    1.335  0.020  1.335
 LJ5  CAR  CAP   aromatic  1.397  0.020  1.397
 LJ5  CAP  BRAD  single    1.880  0.020  1.880
 LJ5  CAP  CAK   aromatic  1.379  0.020  1.379
 LJ5  CAK  CAN   aromatic  1.395  0.020  1.395
 LJ5  CAN  NAL   single    1.397  0.020  1.397
 LJ5  NAL  CAM   single    1.357  0.020  1.357
 LJ5  CAM  OAA   double    1.219  0.020  1.219
 LJ5  CAM  CAQ   single    1.493  0.020  1.493
 LJ5  CAQ  CAH   aromatic  1.394  0.020  1.394
 LJ5  CAQ  CAI   aromatic  1.394  0.020  1.394
 LJ5  CAH  CAF   aromatic  1.386  0.020  1.386
 LJ5  CAF  CAE   aromatic  1.389  0.020  1.389
 LJ5  CAE  CAG   aromatic  1.388  0.020  1.388
 LJ5  CAG  CAI   aromatic  1.387  0.020  1.387
 LJ5  CAJ  HAJ   single    0.930  0.020  1.080
 LJ5  OAB  HOAB  single    0.850  0.020  0.980
 LJ5  CAK  HAK   single    0.930  0.020  1.080
 LJ5  NAL  HNAL  single    0.860  0.020  1.020
 LJ5  CAH  HAH   single    0.930  0.020  1.080
 LJ5  CAF  HAF   single    0.930  0.020  1.080
 LJ5  CAE  HAE   single    0.930  0.020  1.080
 LJ5  CAG  HAG   single    0.930  0.020  1.080
 LJ5  CAI  HAI   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
 LJ5  HAJ   CAJ  CAN   120.74  3.000
 LJ5  HAJ   CAJ  CAO   119.79  3.000
 LJ5  CAN   CAJ  CAO   119.47  3.000
 LJ5  CAR   CAO  BRAC  118.92  3.000
 LJ5  CAR   CAO  CAJ   122.97  3.000
 LJ5  BRAC  CAO  CAJ   118.11  3.000
 LJ5  CAP   CAR  OAB   118.26  3.000
 LJ5  CAP   CAR  CAO   116.12  3.000
 LJ5  OAB   CAR  CAO   125.62  3.000
 LJ5  HOAB  OAB  CAR   112.25  3.000
 LJ5  CAK   CAP  BRAD  119.34  3.000
 LJ5  CAK   CAP  CAR   122.12  3.000
 LJ5  BRAD  CAP  CAR   118.53  3.000
 LJ5  HAK   CAK  CAN   119.73  3.000
 LJ5  HAK   CAK  CAP   119.76  3.000
 LJ5  CAN   CAK  CAP   120.51  3.000
 LJ5  NAL   CAN  CAK   116.66  3.000
 LJ5  NAL   CAN  CAJ   124.53  3.000
 LJ5  CAK   CAN  CAJ   118.81  3.000
 LJ5  HNAL  NAL  CAM   116.61  3.000
 LJ5  HNAL  NAL  CAN   114.51  3.000
 LJ5  CAM   NAL  CAN   128.79  3.000
 LJ5  CAQ   CAM  OAA   121.37  3.000
 LJ5  CAQ   CAM  NAL   114.91  3.000
 LJ5  OAA   CAM  NAL   123.71  3.000
 LJ5  CAI   CAQ  CAH   119.34  3.000
 LJ5  CAI   CAQ  CAM   122.78  3.000
 LJ5  CAH   CAQ  CAM   117.85  3.000
 LJ5  HAH   CAH  CAF   119.80  3.000
 LJ5  HAH   CAH  CAQ   119.89  3.000
 LJ5  CAF   CAH  CAQ   120.30  3.000
 LJ5  HAF   CAF  CAE   120.14  3.000
 LJ5  HAF   CAF  CAH   119.74  3.000
 LJ5  CAE   CAF  CAH   120.12  3.000
 LJ5  HAE   CAE  CAG   120.05  3.000
 LJ5  HAE   CAE  CAF   120.09  3.000
 LJ5  CAG   CAE  CAF   119.86  3.000
 LJ5  HAG   CAG  CAI   119.63  3.000
 LJ5  HAG   CAG  CAE   120.23  3.000
 LJ5  CAI   CAG  CAE   120.14  3.000
 LJ5  HAI   CAI  CAG   118.62  3.000
 LJ5  HAI   CAI  CAQ   121.14  3.000
 LJ5  CAG   CAI  CAQ   120.22  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
 LJ5  CONST_01  CAP   CAR  CAO  CAJ      0.00   0.0  0
 LJ5  CONST_02  CAP   CAK  CAN  CAJ      0.00   0.0  0
 LJ5  CONST_03  CAK   CAN  CAJ  CAO      0.00   0.0  0
 LJ5  CONST_04  CAK   CAP  CAR  CAO      0.00   0.0  0
 LJ5  CONST_05  CAN   CAJ  CAO  CAR      0.00   0.0  0
 LJ5  CONST_06  CAN   CAK  CAP  CAR      0.00   0.0  0
 LJ5  CONST_07  CAE   CAF  CAH  CAQ      0.00   0.0  0
 LJ5  CONST_08  CAE   CAG  CAI  CAQ      0.00   0.0  0
 LJ5  CONST_09  CAG   CAI  CAQ  CAH      0.00   0.0  0
 LJ5  CONST_10  CAG   CAE  CAF  CAH      0.00   0.0  0
 LJ5  CONST_11  CAI   CAQ  CAH  CAF      0.00   0.0  0
 LJ5  CONST_12  CAI   CAG  CAE  CAF      0.00   0.0  0
 LJ5  CONST_13  OAB   CAR  CAO  CAJ    180.00   0.0  0
 LJ5  CONST_14  NAL   CAN  CAJ  CAO    180.00   0.0  0
 LJ5  CONST_15  BRAD  CAP  CAR  CAO    180.00   0.0  0
 LJ5  CONST_16  CAN   CAJ  CAO  BRAC   180.00   0.0  0
 LJ5  CONST_17  CAP   CAR  CAO  BRAC   180.00   0.0  0
 LJ5  CONST_18  CAK   CAP  CAR  OAB    180.00   0.0  0
 LJ5  CONST_19  NAL   CAN  CAK  CAP    180.00   0.0  0
 LJ5  CONST_20  CAN   CAK  CAP  BRAD   180.00   0.0  0
 LJ5  CONST_21  CAF   CAH  CAQ  CAM    180.00   0.0  0
 LJ5  CONST_22  CAG   CAI  CAQ  CAM    180.00   0.0  0
 LJ5  CONST_23  HAK   CAK  CAN  CAJ    180.00   0.0  0
 LJ5  CONST_24  HAJ   CAJ  CAO  CAR    180.00   0.0  0
 LJ5  CONST_25  HAF   CAF  CAH  CAQ    180.00   0.0  0
 LJ5  CONST_26  HAG   CAG  CAI  CAQ    180.00   0.0  0
 LJ5  CONST_27  HAI   CAI  CAQ  CAH    180.00   0.0  0
 LJ5  CONST_28  HAE   CAE  CAF  CAH    180.00   0.0  0
 LJ5  CONST_29  HAH   CAH  CAF  CAE    180.00   0.0  0
 LJ5  CONST_30  CAQ   CAM  NAL  CAN    180.00   0.0  0
 LJ5  CONST_31  CAM   NAL  CAN  CAJ      0.00   0.0  0
 LJ5  CONST_32  CAM   NAL  CAN  CAK    180.00   0.0  0
 LJ5  CONST_33  HNAL  NAL  CAN  CAJ    180.00   0.0  0
 LJ5  CONST_34  OAA   CAM  NAL  CAN      0.00   0.0  0
 LJ5  Var_01    CAH   CAQ  CAM  NAL   -151.92  30.0  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
 LJ5  plan-1  CAJ   0.020
 LJ5  plan-1  CAO   0.020
 LJ5  plan-1  BRAC  0.020
 LJ5  plan-1  CAR   0.020
 LJ5  plan-1  OAB   0.020
 LJ5  plan-1  CAP   0.020
 LJ5  plan-1  BRAD  0.020
 LJ5  plan-1  CAK   0.020
 LJ5  plan-1  CAN   0.020
 LJ5  plan-1  NAL   0.020
 LJ5  plan-1  HAJ   0.020
 LJ5  plan-1  HAK   0.020
 LJ5  plan-2  CAM   0.020
 LJ5  plan-2  CAQ   0.020
 LJ5  plan-2  CAH   0.020
 LJ5  plan-2  CAF   0.020
 LJ5  plan-2  CAE   0.020
 LJ5  plan-2  CAG   0.020
 LJ5  plan-2  CAI   0.020
 LJ5  plan-2  HAH   0.020
 LJ5  plan-2  HAF   0.020
 LJ5  plan-2  HAE   0.020
 LJ5  plan-2  HAG   0.020
 LJ5  plan-2  HAI   0.020
 LJ5  plan-3  CAN   0.020
 LJ5  plan-3  NAL   0.020
 LJ5  plan-3  CAM   0.020
 LJ5  plan-3  OAA   0.020
 LJ5  plan-3  CAQ   0.020
 LJ5  plan-3  HNAL  0.020

