# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:19:35 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)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
 DZ2  DZ2  2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide  ligand  27  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DZ2
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
 DZ2  CAJ   C   CR16  0  -0.288  -1.0940   0.8789  -0.5731
 DZ2  CAQ   C   CR6   0  -0.219  -2.4796   0.8281  -0.6116
 DZ2  BRAE  BR  BR    0  -0.008  -3.4042   2.2837  -1.3777
 DZ2  CAP   C   CR6   0   0.439  -3.2109  -0.2511  -0.1150
 DZ2  OAB   O   OH1   0  -0.591  -4.5407  -0.3565  -0.1222
 DZ2  CAR   C   CR6   0  -0.207  -2.4686  -1.3027   0.4293
 DZ2  BRAF  BR  BR    0  -0.002  -3.3876  -2.7925   1.1130
 DZ2  CAK   C   CR16  0  -0.312  -1.0901  -1.2748   0.4838
 DZ2  CAS   C   CR6   0   0.380  -0.3868  -0.1811  -0.0173
 DZ2  NAL   N   NH1   0  -0.738   1.0098  -0.2376   0.0541
 DZ2  CAM   C   C     0   0.505   1.8949   0.7759  -0.0894
 DZ2  OAA   O   O     0  -0.436   1.6014   1.9336  -0.3098
 DZ2  CAT   C   CR6   0   0.012   3.3231   0.3348   0.0192
 DZ2  CAI   C   CR16  0  -0.231   3.7938  -0.6433  -0.8499
 DZ2  CAN   C   CR6   0  -0.020   5.1279  -1.0135  -0.8167
 DZ2  CLAC  CL  CL    0  -0.109   5.6998  -2.2186  -1.9142
 DZ2  CAG   C   CR16  0  -0.215   6.0053  -0.4305   0.0822
 DZ2  CAH   C   CR16  0  -0.202   5.5371   0.5366   0.9570
 DZ2  CAO   C   CR6   0  -0.081   4.2068   0.9221   0.9193
 DZ2  CLAD  CL  CL    0  -0.103   3.6556   2.1061   2.0488
 DZ2  HAJ   H   HCR6  0   0.309  -0.5816   1.7348  -0.9801
 DZ2  HOAB  H   HOH1  0   0.483  -4.9704   0.4251  -0.4927
 DZ2  HAK   H   HCR6  0   0.303  -0.5513  -2.1071   0.9186
 DZ2  HNAL  H   HNH1  0   0.432   1.3890  -1.1301   0.3355
 DZ2  HAI   H   HCR6  0   0.302   3.1216  -1.1014  -1.5637
 DZ2  HAG   H   HCR6  0   0.298   7.0453  -0.7240   0.1120
 DZ2  HAH   H   HCR6  0   0.298   6.2136   0.9871   1.6698

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
 DZ2  CAJ  CAQ   aromatic  1.387  0.020  1.387
 DZ2  CAJ  CAS   aromatic  1.390  0.020  1.390
 DZ2  CAQ  BRAE  single    1.887  0.020  1.887
 DZ2  CAQ  CAP   aromatic  1.395  0.020  1.395
 DZ2  CAP  OAB   single    1.334  0.020  1.334
 DZ2  CAP  CAR   aromatic  1.398  0.020  1.398
 DZ2  CAR  BRAF  single    1.879  0.020  1.879
 DZ2  CAR  CAK   aromatic  1.380  0.020  1.380
 DZ2  CAK  CAS   aromatic  1.393  0.020  1.393
 DZ2  CAS  NAL   single    1.400  0.020  1.400
 DZ2  NAL  CAM   single    1.353  0.020  1.353
 DZ2  CAM  OAA   double    1.214  0.020  1.214
 DZ2  CAM  CAT   single    1.499  0.020  1.499
 DZ2  CAT  CAI   aromatic  1.390  0.020  1.390
 DZ2  CAT  CAO   aromatic  1.391  0.020  1.391
 DZ2  CAI  CAN   aromatic  1.385  0.020  1.385
 DZ2  CAN  CLAC  single    1.727  0.020  1.727
 DZ2  CAN  CAG   aromatic  1.385  0.020  1.385
 DZ2  CAG  CAH   aromatic  1.386  0.020  1.386
 DZ2  CAH  CAO   aromatic  1.385  0.020  1.385
 DZ2  CAO  CLAD  single    1.727  0.020  1.727
 DZ2  CAJ  HAJ   single    0.930  0.020  1.080
 DZ2  OAB  HOAB  single    0.850  0.020  0.980
 DZ2  CAK  HAK   single    0.930  0.020  1.080
 DZ2  NAL  HNAL  single    0.860  0.020  1.020
 DZ2  CAI  HAI   single    0.930  0.020  1.080
 DZ2  CAG  HAG   single    0.930  0.020  1.080
 DZ2  CAH  HAH   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
 DZ2  HAJ   CAJ  CAS   120.99  3.000
 DZ2  HAJ   CAJ  CAQ   119.58  3.000
 DZ2  CAS   CAJ  CAQ   119.43  3.000
 DZ2  CAP   CAQ  BRAE  118.97  3.000
 DZ2  CAP   CAQ  CAJ   122.83  3.000
 DZ2  BRAE  CAQ  CAJ   118.20  3.000
 DZ2  CAR   CAP  OAB   118.17  3.000
 DZ2  CAR   CAP  CAQ   116.25  3.000
 DZ2  OAB   CAP  CAQ   125.58  3.000
 DZ2  HOAB  OAB  CAP   112.43  3.000
 DZ2  CAK   CAR  BRAF  119.35  3.000
 DZ2  CAK   CAR  CAP   122.06  3.000
 DZ2  BRAF  CAR  CAP   118.59  3.000
 DZ2  HAK   CAK  CAS   119.77  3.000
 DZ2  HAK   CAK  CAR   119.84  3.000
 DZ2  CAS   CAK  CAR   120.39  3.000
 DZ2  NAL   CAS  CAK   116.98  3.000
 DZ2  NAL   CAS  CAJ   123.97  3.000
 DZ2  CAK   CAS  CAJ   119.04  3.000
 DZ2  HNAL  NAL  CAM   116.48  3.000
 DZ2  HNAL  NAL  CAS   115.13  3.000
 DZ2  CAM   NAL  CAS   128.10  3.000
 DZ2  CAT   CAM  OAA   121.60  3.000
 DZ2  CAT   CAM  NAL   113.28  3.000
 DZ2  OAA   CAM  NAL   125.11  3.000
 DZ2  CAO   CAT  CAI   119.09  3.000
 DZ2  CAO   CAT  CAM   121.86  3.000
 DZ2  CAI   CAT  CAM   118.97  3.000
 DZ2  HAI   CAI  CAN   120.06  3.000
 DZ2  HAI   CAI  CAT   119.98  3.000
 DZ2  CAN   CAI  CAT   119.94  3.000
 DZ2  CAG   CAN  CLAC  119.76  3.000
 DZ2  CAG   CAN  CAI   120.89  3.000
 DZ2  CLAC  CAN  CAI   119.35  3.000
 DZ2  HAG   CAG  CAH   119.82  3.000
 DZ2  HAG   CAG  CAN   120.87  3.000
 DZ2  CAH   CAG  CAN   119.31  3.000
 DZ2  HAH   CAH  CAO   120.19  3.000
 DZ2  HAH   CAH  CAG   119.71  3.000
 DZ2  CAO   CAH  CAG   120.10  3.000
 DZ2  CLAD  CAO  CAH   118.65  3.000
 DZ2  CLAD  CAO  CAT   120.65  3.000
 DZ2  CAH   CAO  CAT   120.66  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
 DZ2  CONST_01  CAR   CAP  CAQ  CAJ     0.00   0.0  0
 DZ2  CONST_02  CAR   CAK  CAS  CAJ     0.00   0.0  0
 DZ2  CONST_03  CAK   CAS  CAJ  CAQ     0.00   0.0  0
 DZ2  CONST_04  CAK   CAR  CAP  CAQ     0.00   0.0  0
 DZ2  CONST_05  CAS   CAJ  CAQ  CAP     0.00   0.0  0
 DZ2  CONST_06  CAS   CAK  CAR  CAP     0.00   0.0  0
 DZ2  CONST_07  CAG   CAN  CAI  CAT     0.00   0.0  0
 DZ2  CONST_08  CAG   CAH  CAO  CAT     0.00   0.0  0
 DZ2  CONST_09  CAH   CAO  CAT  CAI     0.00   0.0  0
 DZ2  CONST_10  CAH   CAG  CAN  CAI     0.00   0.0  0
 DZ2  CONST_11  CAO   CAT  CAI  CAN     0.00   0.0  0
 DZ2  CONST_12  CAO   CAH  CAG  CAN     0.00   0.0  0
 DZ2  CONST_13  OAB   CAP  CAQ  CAJ   180.00   0.0  0
 DZ2  CONST_14  NAL   CAS  CAJ  CAQ   180.00   0.0  0
 DZ2  CONST_15  BRAF  CAR  CAP  CAQ   180.00   0.0  0
 DZ2  CONST_16  CAS   CAJ  CAQ  BRAE  180.00   0.0  0
 DZ2  CONST_17  CAR   CAP  CAQ  BRAE  180.00   0.0  0
 DZ2  CONST_18  CAK   CAR  CAP  OAB   180.00   0.0  0
 DZ2  CONST_19  NAL   CAS  CAK  CAR   180.00   0.0  0
 DZ2  CONST_20  CAS   CAK  CAR  BRAF  180.00   0.0  0
 DZ2  CONST_21  CAN   CAI  CAT  CAM   180.00   0.0  0
 DZ2  CONST_22  CAH   CAO  CAT  CAM   180.00   0.0  0
 DZ2  CONST_23  CLAC  CAN  CAI  CAT   180.00   0.0  0
 DZ2  CONST_24  CLAD  CAO  CAT  CAI   180.00   0.0  0
 DZ2  CONST_25  CAH   CAG  CAN  CLAC  180.00   0.0  0
 DZ2  CONST_26  CLAD  CAO  CAH  CAG   180.00   0.0  0
 DZ2  CONST_27  HAK   CAK  CAS  CAJ   180.00   0.0  0
 DZ2  CONST_28  HAJ   CAJ  CAQ  CAP   180.00   0.0  0
 DZ2  CONST_29  HAH   CAH  CAO  CAT   180.00   0.0  0
 DZ2  CONST_30  HAG   CAG  CAN  CAI   180.00   0.0  0
 DZ2  CONST_31  HAI   CAI  CAN  CAG   180.00   0.0  0
 DZ2  CONST_32  CAT   CAM  NAL  CAS   180.00   0.0  0
 DZ2  CONST_35  HNAL  NAL  CAS  CAJ   180.00   0.0  0
 DZ2  CONST_36  OAA   CAM  NAL  CAS     0.00   0.0  0
 DZ2  Var_01    CAI   CAT  CAM  NAL    57.61  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
 DZ2  plan-1  CAJ   0.020
 DZ2  plan-1  CAQ   0.020
 DZ2  plan-1  BRAE  0.020
 DZ2  plan-1  CAP   0.020
 DZ2  plan-1  OAB   0.020
 DZ2  plan-1  CAR   0.020
 DZ2  plan-1  BRAF  0.020
 DZ2  plan-1  CAK   0.020
 DZ2  plan-1  CAS   0.020
 DZ2  plan-1  NAL   0.020
 DZ2  plan-1  HAJ   0.020
 DZ2  plan-1  HAK   0.020
 DZ2  plan-2  CAM   0.020
 DZ2  plan-2  CAT   0.020
 DZ2  plan-2  CAI   0.020
 DZ2  plan-2  CAN   0.020
 DZ2  plan-2  CLAC  0.020
 DZ2  plan-2  CAG   0.020
 DZ2  plan-2  CAH   0.020
 DZ2  plan-2  CAO   0.020
 DZ2  plan-2  CLAD  0.020
 DZ2  plan-2  HAI   0.020
 DZ2  plan-2  HAG   0.020
 DZ2  plan-2  HAH   0.020
 DZ2  plan-3  CAS   0.020
 DZ2  plan-3  NAL   0.020
 DZ2  plan-3  CAM   0.020
 DZ2  plan-3  OAA   0.020
 DZ2  plan-3  CAT   0.020
 DZ2  plan-3  HNAL  0.020

