# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:41:34 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-8-bromo-1,7-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2nc(Br)[nH]c2C(=O)N1
#
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
 BRG  BRG  2-amino-8-bromo-1,7-dihydro-6H-purin-6-one  ligand  16  12  .  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_BRG
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
 BRG  N9   N   N     0  -0.418   1.1698   0.0101  -0.3199
 BRG  C4   C   CR56  0   0.312   0.7054  -0.0066   0.9596
 BRG  N3   N   N     0  -0.609   1.4796   0.0015   2.0616
 BRG  C2   C   CR6   0   0.630   0.8153  -0.0116   3.1865
 BRG  N2   N   NH2   0  -0.832   1.4712  -0.0566   4.3558
 BRG  N1   N   NR16  0  -0.643  -0.5531  -0.0170   3.2548
 BRG  C6   C   CR6   0   0.523  -1.4256  -0.0249   2.1681
 BRG  O6   O   O     0  -0.406  -2.6367  -0.0247   2.3169
 BRG  C5   C   CR56  0   0.096  -0.6791  -0.0271   0.9617
 BRG  N7   N   NR15  0  -0.551  -1.0526  -0.0250  -0.3586
 BRG  C8   C   CR5   0   0.230   0.0902  -0.0023  -1.0566
 BRG  BR   BR  BR    0  -0.006   0.0982   0.0041  -2.9074
 BRG  H21  H   HNH2  0   0.404   2.4659   0.0878   4.3390
 BRG  H22  H   HNH2  0   0.383   1.0028   0.1310   5.2254
 BRG  H1   H   HNR6  0   0.432  -0.9892  -0.0212   4.1683
 BRG  H7   H   HNR5  0   0.456  -1.9930  -0.0367  -0.7252

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
 BRG  N9  C4   aromatic  1.361  0.020  1.361
 BRG  N9  C8   aromatic  1.307  0.020  1.307
 BRG  C4  N3   single    1.347  0.020  1.347
 BRG  C4  C5   aromatic  1.385  0.020  1.385
 BRG  N3  C2   double    1.307  0.020  1.307
 BRG  C2  N2   single    1.342  0.020  1.342
 BRG  C2  N1   single    1.370  0.020  1.370
 BRG  N2  H21  single    0.890  0.020  1.040
 BRG  N2  H22  single    0.890  0.020  1.040
 BRG  N1  C6   single    1.394  0.020  1.394
 BRG  N1  H1   single    0.860  0.020  1.020
 BRG  C6  O6   double    1.220  0.020  1.220
 BRG  C6  C5   single    1.419  0.020  1.419
 BRG  C5  N7   aromatic  1.372  0.020  1.372
 BRG  N7  C8   aromatic  1.339  0.020  1.339
 BRG  N7  H7   single    0.860  0.020  1.020
 BRG  C8  BR   single    1.851  0.020  1.851

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
 BRG  C8   N9  C4   104.35  3.000
 BRG  C5   C4  N3   125.01  3.000
 BRG  C5   C4  N9   110.04  3.000
 BRG  N3   C4  N9   124.95  3.000
 BRG  C2   N3  C4   114.34  3.000
 BRG  N1   C2  N2   116.41  3.000
 BRG  N1   C2  N3   123.42  3.000
 BRG  N2   C2  N3   120.14  3.000
 BRG  H22  N2  H21  116.66  3.000
 BRG  H22  N2  C2   121.32  3.000
 BRG  H21  N2  C2   117.67  3.000
 BRG  H1   N1  C6   115.72  3.000
 BRG  H1   N1  C2   118.38  3.000
 BRG  C6   N1  C2   125.90  3.000
 BRG  C5   C6  O6   128.75  3.000
 BRG  C5   C6  N1   109.49  3.000
 BRG  O6   C6  N1   121.75  3.000
 BRG  N7   C5  C6   132.46  3.000
 BRG  N7   C5  C4   105.70  3.000
 BRG  C6   C5  C4   121.83  3.000
 BRG  H7   N7  C8   127.29  3.000
 BRG  H7   N7  C5   127.09  3.000
 BRG  C8   N7  C5   105.62  3.000
 BRG  BR   C8  N7   121.66  3.000
 BRG  BR   C8  N9   124.06  3.000
 BRG  N7   C8  N9   114.28  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
 BRG  CONST_01  N7   C5  C4  N9    0.00  0.0  0
 BRG  CONST_02  C5   N7  C8  N9    0.00  0.0  0
 BRG  CONST_03  N7   C8  N9  C4    0.00  0.0  0
 BRG  CONST_04  C8   N7  C5  C4    0.00  0.0  0
 BRG  CONST_05  C8   N9  C4  C5    0.00  0.0  0
 BRG  CONST_06  N1   C2  N3  C4    0.00  0.0  0
 BRG  CONST_07  C6   N1  C2  N3    0.00  0.0  0
 BRG  CONST_08  C5   C6  N1  C2    0.00  0.0  0
 BRG  CONST_09  BR   C8  N9  C4  180.00  0.0  0
 BRG  CONST_10  BR   C8  N7  C5  180.00  0.0  0
 BRG  CONST_11  N2   C2  N3  C4  180.00  0.0  0
 BRG  CONST_12  O6   C6  N1  C2  180.00  0.0  0
 BRG  CONST_13  C6   N1  C2  N2  180.00  0.0  0
 BRG  CONST_14  H7   N7  C8  N9  180.00  0.0  0
 BRG  CONST_15  H1   N1  C2  N3  180.00  0.0  0
 BRG  CONST_16  H21  N2  C2  N3    0.00  0.0  0
 BRG  CONST_17  H22  N2  C2  N3  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
 BRG  plan-1  N9   0.020
 BRG  plan-1  C4   0.020
 BRG  plan-1  N3   0.020
 BRG  plan-1  C2   0.020
 BRG  plan-1  N2   0.020
 BRG  plan-1  N1   0.020
 BRG  plan-1  C6   0.020
 BRG  plan-1  O6   0.020
 BRG  plan-1  C5   0.020
 BRG  plan-1  N7   0.020
 BRG  plan-1  C8   0.020
 BRG  plan-1  BR   0.020
 BRG  plan-1  H21  0.020
 BRG  plan-1  H22  0.020
 BRG  plan-1  H1   0.020
 BRG  plan-1  H7   0.020

