# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:44:05 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br
#
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
 PBQ  PBQ  2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol  ligand  21  17  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBQ
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
 PBQ  CH    C   CR6   0  -0.214  23.4533  50.3427  26.9233
 PBQ  CG    C   CR6   0  -0.082  24.6590  48.8922  28.4114
 PBQ  CD1   C   CR5   0   0.316  25.0740  48.5113  29.7635
 PBQ  CD2   C   CR16  0  -0.245  25.1155  48.1660  27.3155
 PBQ  CE2   C   CR6   0  -0.126  24.7368  48.5335  26.0374
 PBQ  CR    C   CR6   0   0.393  23.7999  49.9832  28.2269
 PBQ  O     O   OH1   0  -0.583  23.2937  50.6950  29.2343
 PBQ  C3    C   CR16  0  -0.199  23.9127  49.6299  25.8294
 PBQ  C7    C   CR5   0   0.150  25.3182  47.1941  31.5446
 PBQ  C8    C   CR5   0  -0.122  25.9998  48.3541  31.8163
 PBQ  C9    C   CR5   0  -0.213  25.8435  49.1867  30.6849
 PBQ  N11   N   NR15  0  -0.636  24.7706  47.3011  30.3124
 PBQ  BR13  BR  BR    0  -0.027  25.3578  47.5472  24.5565
 PBQ  BR14  BR  BR    0  -0.003  22.3214  51.8182  26.6574
 PBQ  BR17  BR  BR    0   0.004  26.6145  50.8555  30.4434
 PBQ  BR18  BR  BR    0   0.007  26.9462  48.7405  33.3562
 PBQ  BR19  BR  BR    0   0.048  25.1088  45.6983  32.6033
 PBQ  H3    H   HCR6  0   0.306  23.6259  49.9270  24.8297
 PBQ  HD2   H   HCR6  0   0.296  25.7790  47.3277  27.4808
 PBQ  H11   H   HNR5  0   0.440  24.1853  46.6058  29.8718
 PBQ  H     H   HOH1  0   0.490  23.4889  50.2821  30.0866

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
 PBQ  CH   CR    aromatic  1.396  0.020  1.396
 PBQ  CH   C3    aromatic  1.384  0.020  1.384
 PBQ  CH   BR14  single    1.879  0.020  1.879
 PBQ  CG   CD1   single    1.465  0.020  1.465
 PBQ  CG   CD2   aromatic  1.392  0.020  1.392
 PBQ  CG   CR    aromatic  1.401  0.020  1.401
 PBQ  CD1  C9    aromatic  1.377  0.020  1.377
 PBQ  CD1  N11   aromatic  1.363  0.020  1.363
 PBQ  CD2  CE2   aromatic  1.383  0.020  1.383
 PBQ  CE2  C3    aromatic  1.387  0.020  1.387
 PBQ  CE2  BR13  single    1.885  0.020  1.885
 PBQ  CR   O     single    1.333  0.020  1.333
 PBQ  C7   C8    aromatic  1.373  0.020  1.373
 PBQ  C7   N11   aromatic  1.353  0.020  1.353
 PBQ  C7   BR19  single    1.844  0.020  1.844
 PBQ  C8   C9    aromatic  1.413  0.020  1.413
 PBQ  C8   BR18  single    1.848  0.020  1.848
 PBQ  C9   BR17  single    1.854  0.020  1.854
 PBQ  C3   H3    single    0.930  0.020  1.080
 PBQ  CD2  HD2   single    0.930  0.020  1.080
 PBQ  N11  H11   single    0.860  0.020  1.020
 PBQ  O    H     single    0.850  0.020  0.980

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
 PBQ  BR14  CH   C3   119.52  3.000
 PBQ  BR14  CH   CR   118.95  3.000
 PBQ  C3    CH   CR   121.53  3.000
 PBQ  CR    CG   CD2  120.25  3.000
 PBQ  CR    CG   CD1  119.86  3.000
 PBQ  CD2   CG   CD1  119.89  3.000
 PBQ  N11   CD1  C9   106.88  3.000
 PBQ  N11   CD1  CG   122.65  3.000
 PBQ  C9    CD1  CG   130.41  3.000
 PBQ  HD2   CD2  CE2  121.01  3.000
 PBQ  HD2   CD2  CG   119.03  3.000
 PBQ  CE2   CD2  CG   119.96  3.000
 PBQ  BR13  CE2  C3   119.45  3.000
 PBQ  BR13  CE2  CD2  119.80  3.000
 PBQ  C3    CE2  CD2  120.75  3.000
 PBQ  O     CR   CG   123.30  3.000
 PBQ  O     CR   CH   118.28  3.000
 PBQ  CG    CR   CH   118.41  3.000
 PBQ  H     O    CR   111.19  3.000
 PBQ  H3    C3   CE2  120.87  3.000
 PBQ  H3    C3   CH   120.07  3.000
 PBQ  CE2   C3   CH   119.06  3.000
 PBQ  BR19  C7   N11  122.76  3.000
 PBQ  BR19  C7   C8   128.91  3.000
 PBQ  N11   C7   C8   108.33  3.000
 PBQ  BR18  C8   C9   126.90  3.000
 PBQ  BR18  C8   C7   126.58  3.000
 PBQ  C9    C8   C7   106.53  3.000
 PBQ  BR17  C9   C8   126.05  3.000
 PBQ  BR17  C9   CD1  125.91  3.000
 PBQ  C8    C9   CD1  107.96  3.000
 PBQ  H11   N11  C7   125.28  3.000
 PBQ  H11   N11  CD1  124.37  3.000
 PBQ  C7    N11  CD1  110.30  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
 PBQ  CONST_01  CD1   CG   CR   CH   180.00  0.0  0
 PBQ  CONST_02  CD2   CG   CR   CH     0.00  0.0  0
 PBQ  CONST_03  CD2   CE2  C3   CH     0.00  0.0  0
 PBQ  CONST_04  C8    C9   CD1  CG   180.00  0.0  0
 PBQ  CONST_05  C7    N11  CD1  CG   180.00  0.0  0
 PBQ  CONST_06  C3    CE2  CD2  CG     0.00  0.0  0
 PBQ  CONST_07  C3    CH   CR   CG     0.00  0.0  0
 PBQ  CONST_08  CE2   CD2  CG   CD1  180.00  0.0  0
 PBQ  CONST_09  C7    C8   C9   CD1    0.00  0.0  0
 PBQ  CONST_10  C8    C7   N11  CD1    0.00  0.0  0
 PBQ  CONST_13  CR    CG   CD2  CE2    0.00  0.0  0
 PBQ  CONST_14  CR    CH   C3   CE2    0.00  0.0  0
 PBQ  CONST_17  C9    CD1  N11  C7     0.00  0.0  0
 PBQ  CONST_18  N11   CD1  C9   C8     0.00  0.0  0
 PBQ  CONST_19  N11   C7   C8   C9     0.00  0.0  0
 PBQ  CONST_20  BR13  CE2  C3   CH   180.00  0.0  0
 PBQ  CONST_21  BR17  C9   CD1  CG     0.00  0.0  0
 PBQ  CONST_22  BR13  CE2  CD2  CG   180.00  0.0  0
 PBQ  CONST_23  BR14  CH   CR   CG   180.00  0.0  0
 PBQ  CONST_24  O     CR   CG   CD1    0.00  0.0  0
 PBQ  CONST_25  BR18  C8   C9   CD1  180.00  0.0  0
 PBQ  CONST_26  BR19  C7   N11  CD1  180.00  0.0  0
 PBQ  CONST_27  O     CR   CG   CD2  180.00  0.0  0
 PBQ  CONST_28  BR14  CH   C3   CE2  180.00  0.0  0
 PBQ  CONST_29  C3    CH   CR   O    180.00  0.0  0
 PBQ  CONST_30  BR17  C9   C8   C7   180.00  0.0  0
 PBQ  CONST_31  BR19  C7   C8   C9   180.00  0.0  0
 PBQ  CONST_32  BR17  C9   CD1  N11  180.00  0.0  0
 PBQ  CONST_33  BR18  C8   C7   N11  180.00  0.0  0
 PBQ  CONST_34  H11   N11  CD1  CG     0.00  0.0  0
 PBQ  CONST_35  HD2   CD2  CG   CD1    0.00  0.0  0
 PBQ  CONST_36  H3    C3   CE2  CD2  180.00  0.0  0

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
 PBQ  plan-1  CG    0.020
 PBQ  plan-1  CD1   0.020
 PBQ  plan-1  C7    0.020
 PBQ  plan-1  C8    0.020
 PBQ  plan-1  C9    0.020
 PBQ  plan-1  N11   0.020
 PBQ  plan-1  BR17  0.020
 PBQ  plan-1  BR18  0.020
 PBQ  plan-1  BR19  0.020
 PBQ  plan-1  H11   0.020
 PBQ  plan-2  CH    0.020
 PBQ  plan-2  CG    0.020
 PBQ  plan-2  CD1   0.020
 PBQ  plan-2  CD2   0.020
 PBQ  plan-2  CE2   0.020
 PBQ  plan-2  CR    0.020
 PBQ  plan-2  O     0.020
 PBQ  plan-2  C3    0.020
 PBQ  plan-2  BR13  0.020
 PBQ  plan-2  BR14  0.020
 PBQ  plan-2  H3    0.020
 PBQ  plan-2  HD2   0.020

