# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:39:58 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1C(=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
 DZ1  DZ1  N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide  ligand  33  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_DZ1
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
 DZ1  CAA   C   CH3   0  -0.748   4.0937   1.4849   2.0121
 DZ1  CAN   C   CR6   0   0.122   4.6636   0.4679   1.0647
 DZ1  CAH   C   CR16  0  -0.325   5.9598  -0.0072   1.2377
 DZ1  CAG   C   CR16  0  -0.222   6.4977  -0.9344   0.3583
 DZ1  CAI   C   CR16  0  -0.325   5.7447  -1.4045  -0.7060
 DZ1  CAO   C   CR6   0   0.121   4.4406  -0.9603  -0.9050
 DZ1  CAB   C   CH3   0  -0.748   3.6270  -1.4890  -2.0529
 DZ1  CAT   C   CR6   0  -0.126   3.9158  -0.0253  -0.0082
 DZ1  CAM   C   C     0   0.440   2.5339   0.5121  -0.2368
 DZ1  OAC   O   O     0  -0.442   2.3387   1.5885  -0.7712
 DZ1  NAL   N   NH1   0  -0.727   1.5554  -0.3138   0.2070
 DZ1  CAR   C   CR6   0   0.379   0.1674  -0.1628   0.1241
 DZ1  CAJ   C   CR16  0  -0.324  -0.6085  -1.2361   0.5518
 DZ1  CAP   C   CR6   0  -0.219  -1.9884  -1.1662   0.5075
 DZ1  BRAE  BR  BR    0  -0.006  -2.9898  -2.6522   1.0941
 DZ1  CAS   C   CR6   0   0.435  -2.6575  -0.0332   0.0391
 DZ1  OAD   O   OH1   0  -0.592  -3.9827   0.1063  -0.0346
 DZ1  CAQ   C   CR6   0  -0.203  -1.8528   1.0265  -0.3813
 DZ1  BRAF  BR  BR    0  -0.008  -2.6943   2.5832  -1.0213
 DZ1  CAK   C   CR16  0  -0.286  -0.4694   0.9830  -0.3472
 DZ1  HAA   H   HCH3  0   0.255   3.9372   2.4451   1.5188
 DZ1  HAAA  H   HCH3  0   0.246   3.1305   1.1703   2.4173
 DZ1  HAAB  H   HCH3  0   0.257   4.7651   1.6514   2.8527
 DZ1  HAH   H   HCR6  0   0.252   6.5533   0.3593   2.0664
 DZ1  HAG   H   HCR6  0   0.258   7.5095  -1.2905   0.5029
 DZ1  HAI   H   HCR6  0   0.252   6.1727  -2.1244  -1.3929
 DZ1  HAB   H   HCH3  0   0.252   2.8458  -2.1702  -1.7110
 DZ1  HABA  H   HCH3  0   0.249   3.1363  -0.6909  -2.6111
 DZ1  HABB  H   HCH3  0   0.259   4.2543  -2.0400  -2.7514
 DZ1  HNAL  H   HNH1  0   0.426   1.8679  -1.1693   0.6429
 DZ1  HAJ   H   HCR6  0   0.304  -0.1278  -2.1325   0.9226
 DZ1  HOAD  H   HOH1  0   0.483  -4.4539  -0.6695   0.2955
 DZ1  HAK   H   HCR6  0   0.309   0.0999   1.8337  -0.6835

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
 DZ1  CAA  CAN   single    1.502  0.020  1.502
 DZ1  CAN  CAH   aromatic  1.391  0.020  1.391
 DZ1  CAN  CAT   aromatic  1.398  0.020  1.398
 DZ1  CAH  CAG   aromatic  1.387  0.020  1.387
 DZ1  CAG  CAI   aromatic  1.386  0.020  1.386
 DZ1  CAI  CAO   aromatic  1.392  0.020  1.392
 DZ1  CAO  CAB   single    1.503  0.020  1.503
 DZ1  CAO  CAT   aromatic  1.398  0.020  1.398
 DZ1  CAT  CAM   single    1.500  0.020  1.500
 DZ1  CAM  OAC   double    1.217  0.020  1.217
 DZ1  CAM  NAL   single    1.355  0.020  1.355
 DZ1  NAL  CAR   single    1.399  0.020  1.399
 DZ1  CAR  CAJ   aromatic  1.392  0.020  1.392
 DZ1  CAR  CAK   aromatic  1.393  0.020  1.393
 DZ1  CAJ  CAP   aromatic  1.382  0.020  1.382
 DZ1  CAP  BRAE  single    1.885  0.020  1.885
 DZ1  CAP  CAS   aromatic  1.397  0.020  1.397
 DZ1  CAS  OAD   single    1.335  0.020  1.335
 DZ1  CAS  CAQ   aromatic  1.395  0.020  1.395
 DZ1  CAQ  BRAF  single    1.882  0.020  1.882
 DZ1  CAQ  CAK   aromatic  1.385  0.020  1.385
 DZ1  CAA  HAA   single    0.970  0.020  1.090
 DZ1  CAA  HAAA  single    0.970  0.020  1.090
 DZ1  CAA  HAAB  single    0.970  0.020  1.090
 DZ1  CAH  HAH   single    0.930  0.020  1.080
 DZ1  CAG  HAG   single    0.930  0.020  1.080
 DZ1  CAI  HAI   single    0.930  0.020  1.080
 DZ1  CAB  HAB   single    0.970  0.020  1.090
 DZ1  CAB  HABA  single    0.970  0.020  1.090
 DZ1  CAB  HABB  single    0.970  0.020  1.090
 DZ1  NAL  HNAL  single    0.860  0.020  1.020
 DZ1  CAJ  HAJ   single    0.930  0.020  1.080
 DZ1  OAD  HOAD  single    0.850  0.020  0.980
 DZ1  CAK  HAK   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
 DZ1  HAAB  CAA  HAAA  107.56  3.000
 DZ1  HAAB  CAA  HAA   107.64  3.000
 DZ1  HAAA  CAA  HAA   107.17  3.000
 DZ1  HAAB  CAA  CAN   110.88  3.000
 DZ1  HAAA  CAA  CAN   111.95  3.000
 DZ1  HAA   CAA  CAN   111.42  3.000
 DZ1  CAT   CAN  CAH   118.26  3.000
 DZ1  CAT   CAN  CAA   121.33  3.000
 DZ1  CAH   CAN  CAA   120.41  3.000
 DZ1  HAH   CAH  CAG   119.93  3.000
 DZ1  HAH   CAH  CAN   119.35  3.000
 DZ1  CAG   CAH  CAN   120.72  3.000
 DZ1  HAG   CAG  CAI   119.93  3.000
 DZ1  HAG   CAG  CAH   119.87  3.000
 DZ1  CAI   CAG  CAH   120.21  3.000
 DZ1  HAI   CAI  CAO   119.44  3.000
 DZ1  HAI   CAI  CAG   119.85  3.000
 DZ1  CAO   CAI  CAG   120.70  3.000
 DZ1  CAT   CAO  CAB   121.47  3.000
 DZ1  CAT   CAO  CAI   118.26  3.000
 DZ1  CAB   CAO  CAI   120.27  3.000
 DZ1  HABB  CAB  HABA  107.54  3.000
 DZ1  HABB  CAB  HAB   107.31  3.000
 DZ1  HABA  CAB  HAB   107.17  3.000
 DZ1  HABB  CAB  CAO   110.86  3.000
 DZ1  HABA  CAB  CAO   112.15  3.000
 DZ1  HAB   CAB  CAO   111.57  3.000
 DZ1  CAM   CAT  CAO   119.19  3.000
 DZ1  CAM   CAT  CAN   118.91  3.000
 DZ1  CAO   CAT  CAN   121.85  3.000
 DZ1  NAL   CAM  OAC   124.53  3.000
 DZ1  NAL   CAM  CAT   113.38  3.000
 DZ1  OAC   CAM  CAT   122.09  3.000
 DZ1  HNAL  NAL  CAR   115.10  3.000
 DZ1  HNAL  NAL  CAM   115.74  3.000
 DZ1  CAR   NAL  CAM   129.15  3.000
 DZ1  CAK   CAR  CAJ   118.91  3.000
 DZ1  CAK   CAR  NAL   124.23  3.000
 DZ1  CAJ   CAR  NAL   116.86  3.000
 DZ1  HAJ   CAJ  CAP   119.74  3.000
 DZ1  HAJ   CAJ  CAR   119.75  3.000
 DZ1  CAP   CAJ  CAR   120.51  3.000
 DZ1  CAS   CAP  BRAE  119.29  3.000
 DZ1  CAS   CAP  CAJ   122.00  3.000
 DZ1  BRAE  CAP  CAJ   118.71  3.000
 DZ1  CAQ   CAS  OAD   118.47  3.000
 DZ1  CAQ   CAS  CAP   116.16  3.000
 DZ1  OAD   CAS  CAP   125.38  3.000
 DZ1  HOAD  OAD  CAS   112.44  3.000
 DZ1  CAK   CAQ  BRAF  118.76  3.000
 DZ1  CAK   CAQ  CAS   123.02  3.000
 DZ1  BRAF  CAQ  CAS   118.22  3.000
 DZ1  HAK   CAK  CAQ   119.70  3.000
 DZ1  HAK   CAK  CAR   120.90  3.000
 DZ1  CAQ   CAK  CAR   119.40  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
 DZ1  CONST_01  CAI   CAG  CAH  CAN     0.00   0.0  0
 DZ1  CONST_02  CAI   CAO  CAT  CAN     0.00   0.0  0
 DZ1  CONST_03  CAO   CAT  CAN  CAH     0.00   0.0  0
 DZ1  CONST_04  CAO   CAI  CAG  CAH     0.00   0.0  0
 DZ1  CONST_05  CAT   CAN  CAH  CAG     0.00   0.0  0
 DZ1  CONST_06  CAT   CAO  CAI  CAG     0.00   0.0  0
 DZ1  CONST_07  CAS   CAP  CAJ  CAR     0.00   0.0  0
 DZ1  CONST_08  CAS   CAQ  CAK  CAR     0.00   0.0  0
 DZ1  CONST_09  CAQ   CAK  CAR  CAJ     0.00   0.0  0
 DZ1  CONST_10  CAQ   CAS  CAP  CAJ     0.00   0.0  0
 DZ1  CONST_11  CAK   CAR  CAJ  CAP     0.00   0.0  0
 DZ1  CONST_12  CAK   CAQ  CAS  CAP     0.00   0.0  0
 DZ1  CONST_13  CAG   CAH  CAN  CAA   180.00   0.0  0
 DZ1  CONST_14  CAO   CAT  CAN  CAA   180.00   0.0  0
 DZ1  CONST_15  CAB   CAO  CAT  CAN   180.00   0.0  0
 DZ1  CONST_16  CAM   CAT  CAN  CAH   180.00   0.0  0
 DZ1  CONST_17  CAB   CAO  CAI  CAG   180.00   0.0  0
 DZ1  CONST_18  CAM   CAT  CAO  CAI   180.00   0.0  0
 DZ1  CONST_19  CAP   CAJ  CAR  NAL   180.00   0.0  0
 DZ1  CONST_20  CAQ   CAK  CAR  NAL   180.00   0.0  0
 DZ1  CONST_21  BRAE  CAP  CAJ  CAR   180.00   0.0  0
 DZ1  CONST_22  BRAF  CAQ  CAK  CAR   180.00   0.0  0
 DZ1  CONST_23  OAD   CAS  CAP  CAJ   180.00   0.0  0
 DZ1  CONST_24  BRAF  CAQ  CAS  CAP   180.00   0.0  0
 DZ1  CONST_25  CAQ   CAS  CAP  BRAE  180.00   0.0  0
 DZ1  CONST_26  CAK   CAQ  CAS  OAD   180.00   0.0  0
 DZ1  CONST_27  HAG   CAG  CAH  CAN   180.00   0.0  0
 DZ1  CONST_28  HAI   CAI  CAG  CAH   180.00   0.0  0
 DZ1  CONST_29  HAH   CAH  CAG  CAI   180.00   0.0  0
 DZ1  CONST_30  HAK   CAK  CAR  CAJ   180.00   0.0  0
 DZ1  CONST_31  HAJ   CAJ  CAP  CAS   180.00   0.0  0
 DZ1  CONST_32  CAR   NAL  CAM  CAT   180.00   0.0  0
 DZ1  CONST_33  CAJ   CAR  NAL  CAM   180.00   0.0  0
 DZ1  CONST_34  CAK   CAR  NAL  CAM     0.00   0.0  0
 DZ1  CONST_35  HNAL  NAL  CAR  CAJ     0.00   0.0  0
 DZ1  CONST_36  CAR   NAL  CAM  OAC     0.00   0.0  0
 DZ1  Var_01    OAC   CAM  CAT  CAN    78.64  30.0  2
 DZ1  Var_02    HAA   CAA  CAN  CAH   112.37  30.0  2
 DZ1  Var_03    HAB   CAB  CAO  CAI   107.48  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
 DZ1  plan-1  CAA   0.020
 DZ1  plan-1  CAN   0.020
 DZ1  plan-1  CAH   0.020
 DZ1  plan-1  CAG   0.020
 DZ1  plan-1  CAI   0.020
 DZ1  plan-1  CAO   0.020
 DZ1  plan-1  CAB   0.020
 DZ1  plan-1  CAT   0.020
 DZ1  plan-1  CAM   0.020
 DZ1  plan-1  HAH   0.020
 DZ1  plan-1  HAG   0.020
 DZ1  plan-1  HAI   0.020
 DZ1  plan-2  NAL   0.020
 DZ1  plan-2  CAR   0.020
 DZ1  plan-2  CAJ   0.020
 DZ1  plan-2  CAP   0.020
 DZ1  plan-2  BRAE  0.020
 DZ1  plan-2  CAS   0.020
 DZ1  plan-2  OAD   0.020
 DZ1  plan-2  CAQ   0.020
 DZ1  plan-2  BRAF  0.020
 DZ1  plan-2  CAK   0.020
 DZ1  plan-2  HAJ   0.020
 DZ1  plan-2  HAK   0.020
 DZ1  plan-3  CAT   0.020
 DZ1  plan-3  CAM   0.020
 DZ1  plan-3  OAC   0.020
 DZ1  plan-3  NAL   0.020
 DZ1  plan-3  CAR   0.020
 DZ1  plan-3  HNAL  0.020

