# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:08:41 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 8-bromanyl-9-ethyl-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(Br)nc2c(N)ncnc12
#
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
 JXN  JXN  8-bromanyl-9-ethyl-purin-6-amine  ligand  21  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JXN
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
 JXN  C2   C   CR16  0   0.042   3.3755   1.1241   0.2655
 JXN  C4   C   CR56  0   0.498   1.2165   0.7387   0.2208
 JXN  C5   C   CR56  0   0.003   1.4036  -0.6156   0.0001
 JXN  C6   C   CR6   0   0.457   2.7365  -1.0594  -0.0843
 JXN  C8   C   CR5   0   0.279  -0.6700  -0.3198   0.0674
 JXN  CAA  C   CH3   0  -0.658  -1.1718   2.8220  -0.9191
 JXN  N1   N   N     0  -0.472   3.7052  -0.1478   0.0558
 JXN  N3   N   N     0  -0.456   2.1691   1.6564   0.3595
 JXN  N6   N   NH2   0  -0.816   3.0617  -2.3354  -0.2899
 JXN  N7   N   N     0  -0.426   0.2000  -1.2645  -0.0931
 JXN  N9   N   NR5   0  -0.503  -0.1369   0.9212   0.2706
 JXN  BR8  BR  BR    0   0.036  -2.5026  -0.6015   0.0447
 JXN  H1   H   HCR6  0   0.254   4.2094   1.8094   0.3718
 JXN  H2   H   HCH3  0   0.240  -0.2802   2.9992  -1.5202
 JXN  H3   H   HCH3  0   0.235  -1.8519   2.1887  -1.4881
 JXN  H4   H   HCH3  0   0.248  -1.6625   3.7807  -0.7545
 JXN  H5   H   HCH2  0   0.278  -0.1351   2.8468   0.9733
 JXN  H6   H   HCH2  0   0.273  -1.6946   2.0576   1.0415
 JXN  H7   H   HNH2  0   0.405   4.0265  -2.6052  -0.3760
 JXN  H8   H   HNH2  0   0.413   2.3563  -3.0349  -0.4402
 JXN  CAE  C   CH2   0  -0.331  -0.8128   2.2002   0.4186

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
 JXN  N6   C6   single    1.333  0.020  1.333
 JXN  C6   N1   aromatic  1.338  0.020  1.338
 JXN  C6   C5   aromatic  1.407  0.020  1.407
 JXN  N1   C2   aromatic  1.331  0.020  1.331
 JXN  N7   C5   aromatic  1.371  0.020  1.371
 JXN  N7   C8   aromatic  1.294  0.020  1.294
 JXN  C5   C4   aromatic  1.385  0.020  1.385
 JXN  C2   N3   aromatic  1.322  0.020  1.322
 JXN  C8   BR8  single    1.854  0.020  1.854
 JXN  C8   N9   aromatic  1.366  0.020  1.366
 JXN  C4   N3   aromatic  1.330  0.020  1.330
 JXN  C4   N9   aromatic  1.367  0.020  1.367
 JXN  N9   CAE  single    1.454  0.020  1.454
 JXN  CAE  CAA  single    1.518  0.020  1.518
 JXN  C2   H1   single    0.930  0.020  1.080
 JXN  CAA  H2   single    0.970  0.020  1.090
 JXN  CAA  H3   single    0.970  0.020  1.090
 JXN  CAA  H4   single    0.970  0.020  1.090
 JXN  CAE  H5   single    0.970  0.020  1.090
 JXN  CAE  H6   single    0.970  0.020  1.090
 JXN  N6   H7   single    0.860  0.020  1.020
 JXN  N6   H8   single    0.860  0.020  1.020

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
 JXN  H1   C2   N3   116.13  3.000
 JXN  H1   C2   N1   115.39  3.000
 JXN  N3   C2   N1   128.48  3.000
 JXN  N9   C4   N3   127.84  3.000
 JXN  N9   C4   C5   105.68  3.000
 JXN  N3   C4   C5   126.48  3.000
 JXN  N7   C5   C6   132.72  3.000
 JXN  N7   C5   C4   110.80  3.000
 JXN  C6   C5   C4   116.48  3.000
 JXN  N6   C6   N1   119.47  3.000
 JXN  N1   C6   C5   117.69  3.000
 JXN  N6   C6   C5   122.84  3.000
 JXN  BR8  C8   N9   121.71  3.000
 JXN  N9   C8   N7   114.79  3.000
 JXN  BR8  C8   N7   123.50  3.000
 JXN  H4   CAA  H3   108.01  3.000
 JXN  H4   CAA  H2   107.98  3.000
 JXN  H3   CAA  H2   108.48  3.000
 JXN  H4   CAA  CAE  109.50  3.000
 JXN  H3   CAA  CAE  111.69  3.000
 JXN  H2   CAA  CAE  111.05  3.000
 JXN  C6   N1   C2   119.25  3.000
 JXN  C4   N3   C2   111.62  3.000
 JXN  H8   N6   H7   118.29  3.000
 JXN  H8   N6   C6   121.22  3.000
 JXN  H7   N6   C6   120.29  3.000
 JXN  C8   N7   C5   103.67  3.000
 JXN  CAE  N9   C8   129.26  3.000
 JXN  CAE  N9   C4   125.55  3.000
 JXN  C8   N9   C4   105.06  3.000
 JXN  H6   CAE  H5   106.89  3.000
 JXN  H6   CAE  N9   108.62  3.000
 JXN  H5   CAE  N9   106.56  3.000
 JXN  H6   CAE  CAA  111.48  3.000
 JXN  H5   CAE  CAA  110.66  3.000
 JXN  N9   CAE  CAA  112.36  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
 JXN  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 JXN  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 JXN  CONST_03  N9   C4   N3   C2   180.00   0.0  0
 JXN  CONST_04  N1   C6   C5   C4     0.00   0.0  0
 JXN  CONST_05  C8   N7   C5   C4     0.00   0.0  0
 JXN  CONST_06  N1   C2   N3   C4     0.00   0.0  0
 JXN  CONST_07  N7   C8   N9   C4     0.00   0.0  0
 JXN  CONST_08  N9   C8   N7   C5     0.00   0.0  0
 JXN  CONST_09  C8   N9   C4   C5     0.00   0.0  0
 JXN  CONST_10  N3   C2   N1   C6     0.00   0.0  0
 JXN  CONST_11  C8   N7   C5   C6   180.00   0.0  0
 JXN  CONST_12  N3   C4   C5   C6     0.00   0.0  0
 JXN  CONST_13  N9   C4   C5   C6   180.00   0.0  0
 JXN  CONST_14  N3   C4   N9   C8   180.00   0.0  0
 JXN  CONST_15  N7   C5   C6   N1   180.00   0.0  0
 JXN  CONST_16  N7   C5   C4   N3   180.00   0.0  0
 JXN  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 JXN  CONST_18  N6   C6   N1   C2   180.00   0.0  0
 JXN  CONST_19  N6   C6   C5   C4   180.00   0.0  0
 JXN  CONST_20  BR8  C8   N9   C4   180.00   0.0  0
 JXN  CONST_21  BR8  C8   N7   C5   180.00   0.0  0
 JXN  CONST_22  CAE  N9   C4   C5   180.00   0.0  0
 JXN  CONST_23  N7   C8   N9   CAE  180.00   0.0  0
 JXN  CONST_24  N3   C4   N9   CAE    0.00   0.0  0
 JXN  CONST_25  N7   C5   C6   N6     0.00   0.0  0
 JXN  CONST_26  H1   C2   N3   C4   180.00   0.0  0
 JXN  CONST_27  H7   N6   C6   C5   180.00   0.0  0
 JXN  CONST_28  H8   N6   C6   C5     0.00   0.0  0
 JXN  Var_01    CAA  CAE  N9   C4    92.71  30.0  2
 JXN  Var_02    H2   CAA  CAE  N9   -60.12  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
 JXN  plan-1  C2   0.020
 JXN  plan-1  C4   0.020
 JXN  plan-1  C5   0.020
 JXN  plan-1  C6   0.020
 JXN  plan-1  C8   0.020
 JXN  plan-1  N1   0.020
 JXN  plan-1  N3   0.020
 JXN  plan-1  N6   0.020
 JXN  plan-1  N7   0.020
 JXN  plan-1  N9   0.020
 JXN  plan-1  BR8  0.020
 JXN  plan-1  H1   0.020
 JXN  plan-1  CAE  0.020
 JXN  plan-2  C6   0.020
 JXN  plan-2  N6   0.020
 JXN  plan-2  H7   0.020
 JXN  plan-2  H8   0.020

