# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:03:07 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
#
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
 4B0  4B0  3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol  ligand  24  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4B0
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
 4B0  OAA   O   OH1   0  -0.670   6.2292  -1.0560  -1.7481
 4B0  BRAC  BR  BR    0   0.062  -0.6673   2.7584  -0.1535
 4B0  BRAD  BR  BR    0   0.062  -2.7615  -2.5388  -0.0315
 4B0  BRAE  BR  BR    0   0.067   2.3386   1.5889   0.4003
 4B0  CAF   C   CH2   0  -0.140   5.6478  -1.1471  -0.4680
 4B0  CAG   C   CH2   0  -0.476   4.1670  -1.4330  -0.6371
 4B0  CAH   C   CH2   0  -0.322   3.4966  -1.5952   0.7182
 4B0  NAI   N   N     0  -0.290   0.3506  -3.0802   0.4476
 4B0  NAJ   N   N     0  -0.031   1.6111  -3.0535   0.6249
 4B0  CAK   C   CR6   0  -0.114  -1.5250   0.0464  -0.0653
 4B0  CAL   C   CR6   0  -0.116  -0.4030   0.9169   0.0301
 4B0  CAM   C   CR6   0  -0.176  -1.3632  -1.3157   0.0675
 4B0  CAN   C   CR6   0  -0.138   0.8765   0.4367   0.2573
 4B0  CAO   C   CR56  0   0.215  -0.0740  -1.8018   0.2889
 4B0  CAP   C   CR56  0   0.496   1.0279  -0.9507   0.3815
 4B0  NAQ   N   NR5   0  -0.403   2.0614  -1.8057   0.6009
 4B0  HOAA  H   HOH1  0   0.456   7.1670  -0.8748  -1.6391
 4B0  HAF   H   HCH2  0   0.199   6.1084  -1.9460   0.1280
 4B0  HAFA  H   HCH2  0   0.198   5.7739  -0.2154   0.0998
 4B0  HAG   H   HCH2  0   0.244   3.7020  -0.6203  -1.2005
 4B0  HAGA  H   HCH2  0   0.252   4.0308  -2.3496  -1.2166
 4B0  HAH   H   HCH2  0   0.295   3.8807  -2.4743   1.2334
 4B0  HAHA  H   HCH2  0   0.278   3.6730  -0.7433   1.3708
 4B0  BRAB  BR  BR    0   0.055  -3.2325   0.7442  -0.3678

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
 4B0  OAA   CAF   single    1.409  0.020  1.409
 4B0  BRAB  CAK   single    1.869  0.020  1.869
 4B0  BRAC  CAL   single    1.869  0.020  1.869
 4B0  BRAD  CAM   single    1.860  0.020  1.860
 4B0  BRAE  CAN   single    1.867  0.020  1.867
 4B0  CAF   CAG   single    1.518  0.020  1.518
 4B0  CAG   CAH   single    1.521  0.020  1.521
 4B0  CAH   NAQ   single    1.455  0.020  1.455
 4B0  NAI   NAJ   aromatic  1.273  0.020  1.273
 4B0  NAI   CAO   aromatic  1.356  0.020  1.356
 4B0  NAJ   NAQ   aromatic  1.327  0.020  1.327
 4B0  CAK   CAL   aromatic  1.423  0.020  1.423
 4B0  CAK   CAM   aromatic  1.378  0.020  1.378
 4B0  CAL   CAN   aromatic  1.385  0.020  1.385
 4B0  CAM   CAO   aromatic  1.395  0.020  1.395
 4B0  CAN   CAP   aromatic  1.401  0.020  1.401
 4B0  CAO   CAP   aromatic  1.395  0.020  1.395
 4B0  CAP   NAQ   aromatic  1.359  0.020  1.359
 4B0  OAA   HOAA  single    0.850  0.020  0.980
 4B0  CAF   HAF   single    0.970  0.020  1.090
 4B0  CAF   HAFA  single    0.970  0.020  1.090
 4B0  CAG   HAG   single    0.970  0.020  1.090
 4B0  CAG   HAGA  single    0.970  0.020  1.090
 4B0  CAH   HAH   single    0.970  0.020  1.090
 4B0  CAH   HAHA  single    0.970  0.020  1.090

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
 4B0  HOAA  OAA  CAF   108.16  3.000
 4B0  HAFA  CAF  HAF   106.76  3.000
 4B0  HAFA  CAF  CAG   109.24  3.000
 4B0  HAF   CAF  CAG   109.43  3.000
 4B0  HAFA  CAF  OAA   111.56  3.000
 4B0  HAF   CAF  OAA   111.54  3.000
 4B0  CAG   CAF  OAA   108.28  3.000
 4B0  HAGA  CAG  HAG   107.30  3.000
 4B0  HAGA  CAG  CAH   109.16  3.000
 4B0  HAG   CAG  CAH   110.56  3.000
 4B0  HAGA  CAG  CAF   109.80  3.000
 4B0  HAG   CAG  CAF   109.42  3.000
 4B0  CAH   CAG  CAF   110.54  3.000
 4B0  HAHA  CAH  HAH   106.93  3.000
 4B0  HAHA  CAH  NAQ   108.76  3.000
 4B0  HAH   CAH  NAQ   105.62  3.000
 4B0  HAHA  CAH  CAG   112.32  3.000
 4B0  HAH   CAH  CAG   110.62  3.000
 4B0  NAQ   CAH  CAG   112.23  3.000
 4B0  CAO   NAI  NAJ   107.85  3.000
 4B0  NAQ   NAJ  NAI   110.68  3.000
 4B0  CAM   CAK  CAL   120.36  3.000
 4B0  CAM   CAK  BRAB  119.46  3.000
 4B0  CAL   CAK  BRAB  120.18  3.000
 4B0  CAN   CAL  CAK   121.81  3.000
 4B0  CAN   CAL  BRAC  119.22  3.000
 4B0  CAK   CAL  BRAC  118.97  3.000
 4B0  CAO   CAM  CAK   117.91  3.000
 4B0  CAO   CAM  BRAD  118.28  3.000
 4B0  CAK   CAM  BRAD  123.81  3.000
 4B0  CAP   CAN  CAL   117.23  3.000
 4B0  CAP   CAN  BRAE  121.31  3.000
 4B0  CAL   CAN  BRAE  121.46  3.000
 4B0  CAP   CAO  CAM   121.84  3.000
 4B0  CAP   CAO  NAI   108.66  3.000
 4B0  CAM   CAO  NAI   129.50  3.000
 4B0  NAQ   CAP  CAO   103.15  3.000
 4B0  NAQ   CAP  CAN   136.00  3.000
 4B0  CAO   CAP  CAN   120.85  3.000
 4B0  CAP   NAQ  NAJ   109.66  3.000
 4B0  CAP   NAQ  CAH   132.22  3.000
 4B0  NAJ   NAQ  CAH   117.98  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
 4B0  CONST_01  CAP  NAQ  NAJ  NAI     0.00   0.0  0
 4B0  CONST_02  CAK  CAM  CAO  NAI   180.00   0.0  0
 4B0  CONST_03  CAN  CAP  CAO  NAI   180.00   0.0  0
 4B0  CONST_04  NAQ  CAP  CAO  NAI     0.00   0.0  0
 4B0  CONST_05  CAM  CAO  NAI  NAJ   180.00   0.0  0
 4B0  CONST_06  CAP  CAO  NAI  NAJ     0.00   0.0  0
 4B0  CONST_07  CAN  CAP  NAQ  NAJ   180.00   0.0  0
 4B0  CONST_08  CAO  CAP  NAQ  NAJ     0.00   0.0  0
 4B0  CONST_09  CAP  CAN  CAL  CAK     0.00   0.0  0
 4B0  CONST_10  CAP  CAO  CAM  CAK     0.00   0.0  0
 4B0  CONST_11  CAO  CAM  CAK  CAL     0.00   0.0  0
 4B0  CONST_12  CAO  CAP  CAN  CAL     0.00   0.0  0
 4B0  CONST_13  NAQ  CAP  CAN  CAL   180.00   0.0  0
 4B0  CONST_14  CAN  CAL  CAK  CAM     0.00   0.0  0
 4B0  CONST_15  CAN  CAP  CAO  CAM     0.00   0.0  0
 4B0  CONST_16  NAQ  CAP  CAO  CAM   180.00   0.0  0
 4B0  CONST_17  NAQ  NAJ  NAI  CAO     0.00   0.0  0
 4B0  CONST_18  CAN  CAL  CAK  BRAB  180.00   0.0  0
 4B0  CONST_19  CAO  CAM  CAK  BRAB  180.00   0.0  0
 4B0  CONST_20  CAM  CAK  CAL  BRAC  180.00   0.0  0
 4B0  CONST_21  CAP  CAN  CAL  BRAC  180.00   0.0  0
 4B0  CONST_22  CAL  CAK  CAM  BRAD  180.00   0.0  0
 4B0  CONST_23  NAI  CAO  CAM  BRAD    0.00   0.0  0
 4B0  CONST_24  CAP  CAO  CAM  BRAD  180.00   0.0  0
 4B0  CONST_25  CAK  CAL  CAN  BRAE  180.00   0.0  0
 4B0  CONST_26  CAO  CAP  CAN  BRAE  180.00   0.0  0
 4B0  CONST_27  NAQ  CAP  CAN  BRAE    0.00   0.0  0
 4B0  CONST_28  NAI  NAJ  NAQ  CAH   180.00   0.0  0
 4B0  CONST_29  CAN  CAP  NAQ  CAH     0.00   0.0  0
 4B0  CONST_30  CAO  CAP  NAQ  CAH   180.00   0.0  0
 4B0  Var_01    NAJ  NAQ  CAH  CAG    96.21  30.0  2
 4B0  Var_02    NAQ  CAH  CAG  CAF   177.17  30.0  3
 4B0  Var_03    CAH  CAG  CAF  OAA   177.82  30.0  3

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
 4B0  plan-1  BRAC  0.020
 4B0  plan-1  BRAD  0.020
 4B0  plan-1  BRAE  0.020
 4B0  plan-1  CAH   0.020
 4B0  plan-1  NAI   0.020
 4B0  plan-1  NAJ   0.020
 4B0  plan-1  CAK   0.020
 4B0  plan-1  CAL   0.020
 4B0  plan-1  CAM   0.020
 4B0  plan-1  CAN   0.020
 4B0  plan-1  CAO   0.020
 4B0  plan-1  CAP   0.020
 4B0  plan-1  NAQ   0.020
 4B0  plan-1  BRAB  0.020

