# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:18:31 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2
#
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
 DZ3  DZ3  N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide  ligand  34  21  .  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_DZ3
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
 DZ3  CAA   C   CH3   0  -0.774  -6.6795   1.5269  -1.3976
 DZ3  CAN   C   CR6   0   0.015  -5.6810   0.6725  -0.6715
 DZ3  CAJ   C   CR16  0  -0.336  -4.3365   1.0067  -0.6462
 DZ3  CAS   C   CR6   0   0.289  -6.0898  -0.4889  -0.0044
 DZ3  OAD   O   OH1   0  -0.610  -7.3755  -0.8812   0.0217
 DZ3  CAO   C   CR6   0   0.025  -5.1750  -1.3021   0.6744
 DZ3  CAB   C   CH3   0  -0.711  -5.6414  -2.5282   1.4000
 DZ3  CAK   C   CR16  0  -0.354  -3.8377  -0.9390   0.6604
 DZ3  CAU   C   CR6   0  -0.039  -3.3981   0.2074  -0.0001
 DZ3  CAM   C   C     0   0.527  -1.9767   0.6382  -0.0203
 DZ3  OAC   O   O     0  -0.465  -1.6576   1.8027  -0.1940
 DZ3  NAL   N   NH1   0  -0.771  -1.0654  -0.3591   0.1540
 DZ3  CAR   C   CR6   0   0.379   0.3263  -0.2289   0.1662
 DZ3  CAH   C   CR16  0  -0.277   0.9823   0.9123   0.6144
 DZ3  CAP   C   CR6   0  -0.223   2.3679   0.9487   0.6164
 DZ3  BRAF  BR  BR    0  -0.012   3.2214   2.5170   1.2311
 DZ3  CAT   C   CR6   0   0.435   3.1519  -0.1263   0.1942
 DZ3  OAE   O   OH1   0  -0.593   4.4861  -0.1520   0.1708
 DZ3  CAQ   C   CR6   0  -0.207   2.4624  -1.2634  -0.2333
 DZ3  BRAG  BR  BR    0  -0.007   3.4555  -2.7543  -0.8049
 DZ3  CAI   C   CR16  0  -0.312   1.0829  -1.3192  -0.2575
 DZ3  HAA   H   HCH3  0   0.257  -7.1795   0.9785  -2.2000
 DZ3  HAAA  H   HCH3  0   0.255  -7.4539   1.9164  -0.7317
 DZ3  HAAB  H   HCH3  0   0.269  -6.1901   2.3858  -1.8519
 DZ3  HAJ   H   HCR6  0   0.256  -4.0141   1.9072  -1.1537
 DZ3  HOAD  H   HOH1  0   0.486  -7.9427  -0.2663  -0.4574
 DZ3  HAB   H   HCH3  0   0.246  -6.1251  -3.2365   0.7252
 DZ3  HABA  H   HCH3  0   0.245  -4.8033  -3.0390   1.8710
 DZ3  HABB  H   HCH3  0   0.246  -6.3647  -2.2869   2.1805
 DZ3  HAK   H   HCR6  0   0.254  -3.1419  -1.5620   1.2107
 DZ3  HNAL  H   HNH1  0   0.423  -1.4067  -1.3066   0.1030
 DZ3  HAH   H   HCR6  0   0.300   0.4271   1.7644   0.9723
 DZ3  HOAE  H   HOH1  0   0.483   4.8756   0.6724   0.4889
 DZ3  HAI   H   HCR6  0   0.300   0.5842  -2.2135  -0.6092

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
 DZ3  CAA  CAN   single    1.501  0.020  1.501
 DZ3  CAN  CAJ   aromatic  1.386  0.020  1.386
 DZ3  CAN  CAS   aromatic  1.400  0.020  1.400
 DZ3  CAJ  CAU   aromatic  1.392  0.020  1.392
 DZ3  CAS  OAD   single    1.345  0.020  1.345
 DZ3  CAS  CAO   aromatic  1.400  0.020  1.400
 DZ3  CAO  CAB   single    1.499  0.020  1.499
 DZ3  CAO  CAK   aromatic  1.386  0.020  1.386
 DZ3  CAK  CAU   aromatic  1.394  0.020  1.394
 DZ3  CAU  CAM   single    1.485  0.020  1.485
 DZ3  CAM  OAC   double    1.220  0.020  1.220
 DZ3  CAM  NAL   single    1.362  0.020  1.362
 DZ3  NAL  CAR   single    1.398  0.020  1.398
 DZ3  CAR  CAH   aromatic  1.391  0.020  1.391
 DZ3  CAR  CAI   aromatic  1.393  0.020  1.393
 DZ3  CAH  CAP   aromatic  1.386  0.020  1.386
 DZ3  CAP  BRAF  single    1.888  0.020  1.888
 DZ3  CAP  CAT   aromatic  1.396  0.020  1.396
 DZ3  CAT  OAE   single    1.335  0.020  1.335
 DZ3  CAT  CAQ   aromatic  1.397  0.020  1.397
 DZ3  CAQ  BRAG  single    1.880  0.020  1.880
 DZ3  CAQ  CAI   aromatic  1.381  0.020  1.381
 DZ3  CAA  HAA   single    0.970  0.020  1.090
 DZ3  CAA  HAAA  single    0.970  0.020  1.090
 DZ3  CAA  HAAB  single    0.970  0.020  1.090
 DZ3  CAJ  HAJ   single    0.930  0.020  1.080
 DZ3  OAD  HOAD  single    0.850  0.020  0.980
 DZ3  CAB  HAB   single    0.970  0.020  1.090
 DZ3  CAB  HABA  single    0.970  0.020  1.090
 DZ3  CAB  HABB  single    0.970  0.020  1.090
 DZ3  CAK  HAK   single    0.930  0.020  1.080
 DZ3  NAL  HNAL  single    0.860  0.020  1.020
 DZ3  CAH  HAH   single    0.930  0.020  1.080
 DZ3  OAE  HOAE  single    0.850  0.020  0.980
 DZ3  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
 DZ3  HAAB  CAA  HAAA  106.97  3.000
 DZ3  HAAB  CAA  HAA   107.18  3.000
 DZ3  HAAA  CAA  HAA   107.57  3.000
 DZ3  HAAB  CAA  CAN   110.61  3.000
 DZ3  HAAA  CAA  CAN   112.29  3.000
 DZ3  HAA   CAA  CAN   111.95  3.000
 DZ3  CAS   CAN  CAJ   118.33  3.000
 DZ3  CAS   CAN  CAA   120.54  3.000
 DZ3  CAJ   CAN  CAA   121.12  3.000
 DZ3  HAJ   CAJ  CAU   119.64  3.000
 DZ3  HAJ   CAJ  CAN   118.74  3.000
 DZ3  CAU   CAJ  CAN   121.61  3.000
 DZ3  CAO   CAS  OAD   116.49  3.000
 DZ3  CAO   CAS  CAN   121.47  3.000
 DZ3  OAD   CAS  CAN   122.03  3.000
 DZ3  HOAD  OAD  CAS   111.52  3.000
 DZ3  CAK   CAO  CAB   121.29  3.000
 DZ3  CAK   CAO  CAS   118.27  3.000
 DZ3  CAB   CAO  CAS   120.44  3.000
 DZ3  HABB  CAB  HABA  107.74  3.000
 DZ3  HABB  CAB  HAB   106.98  3.000
 DZ3  HABA  CAB  HAB   107.71  3.000
 DZ3  HABB  CAB  CAO   111.81  3.000
 DZ3  HABA  CAB  CAO   110.71  3.000
 DZ3  HAB   CAB  CAO   111.68  3.000
 DZ3  HAK   CAK  CAU   120.71  3.000
 DZ3  HAK   CAK  CAO   117.63  3.000
 DZ3  CAU   CAK  CAO   121.63  3.000
 DZ3  CAM   CAU  CAK   123.14  3.000
 DZ3  CAM   CAU  CAJ   118.19  3.000
 DZ3  CAK   CAU  CAJ   118.66  3.000
 DZ3  NAL   CAM  OAC   122.83  3.000
 DZ3  NAL   CAM  CAU   115.22  3.000
 DZ3  OAC   CAM  CAU   121.95  3.000
 DZ3  HNAL  NAL  CAR   115.14  3.000
 DZ3  HNAL  NAL  CAM   117.07  3.000
 DZ3  CAR   NAL  CAM   126.80  3.000
 DZ3  CAI   CAR  CAH   118.95  3.000
 DZ3  CAI   CAR  NAL   117.72  3.000
 DZ3  CAH   CAR  NAL   123.30  3.000
 DZ3  HAH   CAH  CAP   119.57  3.000
 DZ3  HAH   CAH  CAR   120.84  3.000
 DZ3  CAP   CAH  CAR   119.58  3.000
 DZ3  CAT   CAP  BRAF  118.96  3.000
 DZ3  CAT   CAP  CAH   122.74  3.000
 DZ3  BRAF  CAP  CAH   118.30  3.000
 DZ3  CAQ   CAT  OAE   118.19  3.000
 DZ3  CAQ   CAT  CAP   116.25  3.000
 DZ3  OAE   CAT  CAP   125.56  3.000
 DZ3  HOAE  OAE  CAT   112.40  3.000
 DZ3  CAI   CAQ  BRAG  119.36  3.000
 DZ3  CAI   CAQ  CAT   122.10  3.000
 DZ3  BRAG  CAQ  CAT   118.54  3.000
 DZ3  HAI   CAI  CAQ   119.95  3.000
 DZ3  HAI   CAI  CAR   119.68  3.000
 DZ3  CAQ   CAI  CAR   120.37  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
 DZ3  CONST_01  CAK   CAU  CAJ  CAN     0.00   0.0  0
 DZ3  CONST_02  CAK   CAO  CAS  CAN     0.00   0.0  0
 DZ3  CONST_03  CAO   CAS  CAN  CAJ     0.00   0.0  0
 DZ3  CONST_04  CAO   CAK  CAU  CAJ     0.00   0.0  0
 DZ3  CONST_05  CAU   CAJ  CAN  CAS     0.00   0.0  0
 DZ3  CONST_06  CAU   CAK  CAO  CAS     0.00   0.0  0
 DZ3  CONST_07  CAT   CAP  CAH  CAR     0.00   0.0  0
 DZ3  CONST_08  CAT   CAQ  CAI  CAR     0.00   0.0  0
 DZ3  CONST_09  CAQ   CAI  CAR  CAH     0.00   0.0  0
 DZ3  CONST_10  CAQ   CAT  CAP  CAH     0.00   0.0  0
 DZ3  CONST_11  CAI   CAR  CAH  CAP     0.00   0.0  0
 DZ3  CONST_12  CAI   CAQ  CAT  CAP     0.00   0.0  0
 DZ3  CONST_13  CAU   CAJ  CAN  CAA   180.00   0.0  0
 DZ3  CONST_14  CAO   CAS  CAN  CAA   180.00   0.0  0
 DZ3  CONST_15  CAM   CAU  CAJ  CAN   180.00   0.0  0
 DZ3  CONST_16  CAB   CAO  CAS  CAN   180.00   0.0  0
 DZ3  CONST_17  OAD   CAS  CAN  CAJ   180.00   0.0  0
 DZ3  CONST_18  CAK   CAO  CAS  OAD   180.00   0.0  0
 DZ3  CONST_19  CAM   CAU  CAK  CAO   180.00   0.0  0
 DZ3  CONST_20  CAU   CAK  CAO  CAB   180.00   0.0  0
 DZ3  CONST_21  CAP   CAH  CAR  NAL   180.00   0.0  0
 DZ3  CONST_22  CAQ   CAI  CAR  NAL   180.00   0.0  0
 DZ3  CONST_23  BRAF  CAP  CAH  CAR   180.00   0.0  0
 DZ3  CONST_24  BRAG  CAQ  CAI  CAR   180.00   0.0  0
 DZ3  CONST_25  OAE   CAT  CAP  CAH   180.00   0.0  0
 DZ3  CONST_26  BRAG  CAQ  CAT  CAP   180.00   0.0  0
 DZ3  CONST_27  CAQ   CAT  CAP  BRAF  180.00   0.0  0
 DZ3  CONST_28  CAI   CAQ  CAT  OAE   180.00   0.0  0
 DZ3  CONST_29  HAK   CAK  CAU  CAJ   180.00   0.0  0
 DZ3  CONST_30  HAJ   CAJ  CAN  CAS   180.00   0.0  0
 DZ3  CONST_31  HAI   CAI  CAR  CAH   180.00   0.0  0
 DZ3  CONST_32  HAH   CAH  CAP  CAT   180.00   0.0  0
 DZ3  CONST_33  CAR   NAL  CAM  CAU   180.00   0.0  0
 DZ3  CONST_37  CAR   NAL  CAM  OAC     0.00   0.0  0
 DZ3  Var_01    OAC   CAM  CAU  CAJ    23.11  30.0  2
 DZ3  Var_02    HAA   CAA  CAN  CAJ   119.01  30.0  2
 DZ3  Var_03    HAB   CAB  CAO  CAS    60.08  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
 DZ3  plan-1  CAA   0.020
 DZ3  plan-1  CAN   0.020
 DZ3  plan-1  CAJ   0.020
 DZ3  plan-1  CAS   0.020
 DZ3  plan-1  OAD   0.020
 DZ3  plan-1  CAO   0.020
 DZ3  plan-1  CAB   0.020
 DZ3  plan-1  CAK   0.020
 DZ3  plan-1  CAU   0.020
 DZ3  plan-1  CAM   0.020
 DZ3  plan-1  HAJ   0.020
 DZ3  plan-1  HAK   0.020
 DZ3  plan-2  NAL   0.020
 DZ3  plan-2  CAR   0.020
 DZ3  plan-2  CAH   0.020
 DZ3  plan-2  CAP   0.020
 DZ3  plan-2  BRAF  0.020
 DZ3  plan-2  CAT   0.020
 DZ3  plan-2  OAE   0.020
 DZ3  plan-2  CAQ   0.020
 DZ3  plan-2  BRAG  0.020
 DZ3  plan-2  CAI   0.020
 DZ3  plan-2  HAH   0.020
 DZ3  plan-2  HAI   0.020
 DZ3  plan-3  CAU   0.020
 DZ3  plan-3  CAM   0.020
 DZ3  plan-3  OAC   0.020
 DZ3  plan-3  NAL   0.020
 DZ3  plan-3  CAR   0.020
 DZ3  plan-3  HNAL  0.020

