# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:27:53 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-bromo-7H-purin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1nc(Br)nc2nc[nH]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
 BOA  BOA  '2-bromo-7H-purin-6-ol    '  ligand  14  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BOA
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
 BOA  O6  O   OH1   0  -0.570   2.6761  -0.2046  -1.4118
 BOA  C6  C   CR6   0   0.516   1.4081  -0.1175  -1.0566
 BOA  N1  N   N     0  -0.418   1.1753  -0.0832   0.2424
 BOA  C2  C   CR6   0   0.192  -0.0788   0.0061   0.6533
 BOA  BR  BR  BR    0  -0.025  -0.2909   0.0456   2.5359
 BOA  C5  C   CR56  0   0.103   0.3177  -0.0598  -1.9218
 BOA  C4  C   CR56  0   0.318  -0.9606   0.0349  -1.3620
 BOA  N3  N   N     0  -0.404  -1.1781   0.0698  -0.0424
 BOA  N7  N   NR15  0  -0.642   0.1113  -0.0685  -3.2728
 BOA  C8  C   CR15  0   0.135  -1.2200   0.0179  -3.4545
 BOA  N9  N   N     0  -0.450  -1.9024   0.0824  -2.3376
 BOA  H6  H   HOH1  0   0.499   2.7918  -0.2202  -2.3700
 BOA  H7  H   HNR5  0   0.440   0.7976  -0.1310  -4.0089
 BOA  H8  H   HCR5  0   0.306  -1.6480   0.0300  -4.4452

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
 BOA  O6  C6  single    1.320  0.020  1.320
 BOA  O6  H6  single    0.850  0.020  0.980
 BOA  C6  N1  aromatic  1.320  0.020  1.320
 BOA  C6  C5  aromatic  1.393  0.020  1.393
 BOA  N1  C2  aromatic  1.323  0.020  1.323
 BOA  C2  BR  single    1.895  0.020  1.895
 BOA  C2  N3  aromatic  1.303  0.020  1.303
 BOA  C5  C4  aromatic  1.399  0.020  1.399
 BOA  C5  N7  aromatic  1.367  0.020  1.367
 BOA  C4  N3  aromatic  1.338  0.020  1.338
 BOA  C4  N9  aromatic  1.357  0.020  1.357
 BOA  N7  C8  aromatic  1.346  0.020  1.346
 BOA  N7  H7  single    0.860  0.020  1.020
 BOA  C8  N9  aromatic  1.310  0.020  1.310
 BOA  C8  H8  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
 BOA  H6  O6  C6  112.54  3.000
 BOA  C5  C6  N1  118.16  3.000
 BOA  C5  C6  O6  125.99  3.000
 BOA  N1  C6  O6  115.85  3.000
 BOA  C2  N1  C6  118.34  3.000
 BOA  N3  C2  BR  115.80  3.000
 BOA  N3  C2  N1  129.61  3.000
 BOA  BR  C2  N1  114.60  3.000
 BOA  N7  C5  C4  104.95  3.000
 BOA  N7  C5  C6  137.04  3.000
 BOA  C4  C5  C6  118.01  3.000
 BOA  N9  C4  N3  126.54  3.000
 BOA  N9  C4  C5  110.42  3.000
 BOA  N3  C4  C5  123.03  3.000
 BOA  C4  N3  C2  112.85  3.000
 BOA  H7  N7  C8  125.35  3.000
 BOA  H7  N7  C5  128.26  3.000
 BOA  C8  N7  C5  106.40  3.000
 BOA  H8  C8  N9  125.12  3.000
 BOA  H8  C8  N7  121.11  3.000
 BOA  N9  C8  N7  113.77  3.000
 BOA  C8  N9  C4  104.45  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
 BOA  CONST_01  N3  C2  N1  C6    0.00  0.0  0
 BOA  CONST_02  N3  C4  C5  C6    0.00  0.0  0
 BOA  CONST_03  N9  C4  C5  C6  180.00  0.0  0
 BOA  CONST_04  C8  N7  C5  C6  180.00  0.0  0
 BOA  CONST_05  C4  C5  C6  N1    0.00  0.0  0
 BOA  CONST_06  N7  C5  C6  N1  180.00  0.0  0
 BOA  CONST_07  C4  N3  C2  N1    0.00  0.0  0
 BOA  CONST_08  C5  C6  N1  C2    0.00  0.0  0
 BOA  CONST_09  C5  C4  N3  C2    0.00  0.0  0
 BOA  CONST_10  N9  C4  N3  C2  180.00  0.0  0
 BOA  CONST_11  C8  N9  C4  C5    0.00  0.0  0
 BOA  CONST_12  N9  C8  N7  C5    0.00  0.0  0
 BOA  CONST_13  C8  N7  C5  C4    0.00  0.0  0
 BOA  CONST_14  N7  C8  N9  C4    0.00  0.0  0
 BOA  CONST_15  N7  C5  C4  N3  180.00  0.0  0
 BOA  CONST_16  C8  N9  C4  N3  180.00  0.0  0
 BOA  CONST_17  N9  C4  C5  N7    0.00  0.0  0
 BOA  CONST_18  C2  N1  C6  O6  180.00  0.0  0
 BOA  CONST_19  C4  C5  C6  O6  180.00  0.0  0
 BOA  CONST_20  N7  C5  C6  O6    0.00  0.0  0
 BOA  CONST_21  BR  C2  N1  C6  180.00  0.0  0
 BOA  CONST_22  C4  N3  C2  BR  180.00  0.0  0
 BOA  CONST_23  H7  N7  C5  C6    0.00  0.0  0
 BOA  CONST_24  H8  C8  N7  C5  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
 BOA  plan-1  O6  0.020
 BOA  plan-1  C6  0.020
 BOA  plan-1  N1  0.020
 BOA  plan-1  C2  0.020
 BOA  plan-1  BR  0.020
 BOA  plan-1  C5  0.020
 BOA  plan-1  C4  0.020
 BOA  plan-1  N3  0.020
 BOA  plan-1  N7  0.020
 BOA  plan-1  C8  0.020
 BOA  plan-1  N9  0.020
 BOA  plan-1  H7  0.020
 BOA  plan-1  H8  0.020

