# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:23:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(CCCCBr)c(Br)nc12
#
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
 JXE  JXE  8-bromanyl-9-(4-bromanylbutyl)purin-6-amine  ligand  27  16  .  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_JXE
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
 JXE  C13  C   CH2   0  -0.439  -1.0654   0.3022  -0.1813
 JXE  C15  C   CH2   0  -0.506  -3.4866   0.4937  -0.7450
 JXE  C02  C   CR6   0   0.457   4.3950   1.5699  -0.3725
 JXE  C04  C   CR16  0   0.044   2.9952   3.2049   0.4437
 JXE  C06  C   CR56  0   0.498   2.1700   1.1746   0.3535
 JXE  C07  C   CR56  0   0.003   3.3435   0.6573  -0.1688
 JXE  C09  C   CR5   0   0.281   2.0209  -0.9605  -0.0009
 JXE  C12  C   CH2   0  -0.318  -0.0510   0.1761   0.9470
 JXE  C14  C   CH2   0  -0.424  -2.4822   0.3917   0.3816
 JXE  N01  N   NH2   0  -0.815   5.5834   1.2078  -0.8552
 JXE  N03  N   N     0  -0.472   4.1778   2.8500  -0.0514
 JXE  N05  N   N     0  -0.457   1.9401   2.4434   0.6776
 JXE  N08  N   N     0  -0.426   3.2265  -0.6913  -0.3855
 JXE  N11  N   NR5   0  -0.513   1.3163   0.1131   0.4659
 JXE  BR2  BR  BR    0  -0.149  -5.3300   0.6039  -0.0557
 JXE  H1   H   HCH2  0   0.249  -0.8403   1.1924  -0.7739
 JXE  H2   H   HCH2  0   0.243  -0.9848  -0.5569  -0.8524
 JXE  H3   H   HCH2  0   0.289  -3.3347   1.3885  -1.3473
 JXE  H4   H   HCH2  0   0.289  -3.4553  -0.3794  -1.3953
 JXE  H5   H   HCR6  0   0.254   2.8872   4.2572   0.6837
 JXE  H6   H   HCH2  0   0.281  -0.1103   1.0394   1.6090
 JXE  H7   H   HCH2  0   0.277  -0.2478  -0.7053   1.5579
 JXE  H8   H   HCH2  0   0.247  -2.6904  -0.4926   0.9886
 JXE  H9   H   HCH2  0   0.249  -2.5636   1.2606   1.0389
 JXE  H10  H   HNH2  0   0.413   5.7559   0.2653  -1.1580
 JXE  H11  H   HNH2  0   0.405   6.2847   1.9027  -1.0454
 JXE  BR1  BR  BR    0   0.038   1.2849  -2.6610  -0.0556

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
 JXE  N01  C02  single    1.333  0.020  1.333
 JXE  C02  C07  aromatic  1.407  0.020  1.407
 JXE  C02  N03  aromatic  1.337  0.020  1.337
 JXE  N08  C07  aromatic  1.371  0.020  1.371
 JXE  N08  C09  aromatic  1.294  0.020  1.294
 JXE  C07  C06  aromatic  1.385  0.020  1.385
 JXE  N03  C04  aromatic  1.330  0.020  1.330
 JXE  BR1  C09  single    1.854  0.020  1.854
 JXE  C09  N11  aromatic  1.366  0.020  1.366
 JXE  C06  N11  aromatic  1.367  0.020  1.367
 JXE  C06  N05  aromatic  1.330  0.020  1.330
 JXE  C04  N05  aromatic  1.322  0.020  1.322
 JXE  N11  C12  single    1.451  0.020  1.451
 JXE  C12  C13  single    1.523  0.020  1.523
 JXE  C13  C14  single    1.527  0.020  1.527
 JXE  C14  C15  single    1.513  0.020  1.513
 JXE  C15  BR2  single    1.971  0.020  1.971
 JXE  C13  H1   single    0.970  0.020  1.090
 JXE  C13  H2   single    0.970  0.020  1.090
 JXE  C15  H3   single    0.970  0.020  1.090
 JXE  C15  H4   single    0.970  0.020  1.090
 JXE  C04  H5   single    0.930  0.020  1.080
 JXE  C12  H6   single    0.970  0.020  1.090
 JXE  C12  H7   single    0.970  0.020  1.090
 JXE  C14  H8   single    0.970  0.020  1.090
 JXE  C14  H9   single    0.970  0.020  1.090
 JXE  N01  H10  single    0.860  0.020  1.020
 JXE  N01  H11  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
 JXE  H2   C13  H1   106.99  3.000
 JXE  H2   C13  C14  109.92  3.000
 JXE  H1   C13  C14  110.07  3.000
 JXE  H2   C13  C12  109.92  3.000
 JXE  H1   C13  C12  109.39  3.000
 JXE  C14  C13  C12  110.47  3.000
 JXE  H4   C15  H3   108.92  3.000
 JXE  H4   C15  BR2  106.29  3.000
 JXE  H3   C15  BR2  106.13  3.000
 JXE  H4   C15  C14  111.81  3.000
 JXE  H3   C15  C14  112.00  3.000
 JXE  BR2  C15  C14  111.37  3.000
 JXE  N03  C02  N01  119.46  3.000
 JXE  N03  C02  C07  117.69  3.000
 JXE  N01  C02  C07  122.85  3.000
 JXE  H5   C04  N05  116.11  3.000
 JXE  H5   C04  N03  115.45  3.000
 JXE  N05  C04  N03  128.44  3.000
 JXE  N11  C06  N05  127.82  3.000
 JXE  N05  C06  C07  126.51  3.000
 JXE  N11  C06  C07  105.67  3.000
 JXE  N08  C07  C06  110.78  3.000
 JXE  C06  C07  C02  116.46  3.000
 JXE  N08  C07  C02  132.76  3.000
 JXE  BR1  C09  N11  121.74  3.000
 JXE  N11  C09  N08  114.75  3.000
 JXE  BR1  C09  N08  123.51  3.000
 JXE  H7   C12  H6   106.88  3.000
 JXE  H7   C12  N11  108.71  3.000
 JXE  H6   C12  N11  106.69  3.000
 JXE  H7   C12  C13  111.22  3.000
 JXE  H6   C12  C13  110.39  3.000
 JXE  N11  C12  C13  112.69  3.000
 JXE  H9   C14  H8   107.17  3.000
 JXE  H9   C14  C15  110.18  3.000
 JXE  H8   C14  C15  109.98  3.000
 JXE  H9   C14  C13  109.73  3.000
 JXE  H8   C14  C13  109.52  3.000
 JXE  C15  C14  C13  110.21  3.000
 JXE  H11  N01  H10  118.13  3.000
 JXE  H11  N01  C02  120.17  3.000
 JXE  H10  N01  C02  121.14  3.000
 JXE  C04  N03  C02  119.28  3.000
 JXE  C06  N05  C04  111.63  3.000
 JXE  C09  N08  C07  103.72  3.000
 JXE  C12  N11  C09  129.30  3.000
 JXE  C12  N11  C06  125.60  3.000
 JXE  C09  N11  C06  105.07  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
 JXE  CONST_01  C09  N08  C07  C02   180.00   0.0  0
 JXE  CONST_02  N11  C06  C07  C02   180.00   0.0  0
 JXE  CONST_03  N05  C06  C07  C02     0.00   0.0  0
 JXE  CONST_04  N05  C04  N03  C02     0.00   0.0  0
 JXE  CONST_05  C07  C02  N03  C04     0.00   0.0  0
 JXE  CONST_06  C07  C06  N05  C04     0.00   0.0  0
 JXE  CONST_07  N11  C06  N05  C04   180.00   0.0  0
 JXE  CONST_08  N03  C02  C07  C06     0.00   0.0  0
 JXE  CONST_09  C09  N08  C07  C06     0.00   0.0  0
 JXE  CONST_10  N08  C09  N11  C06     0.00   0.0  0
 JXE  CONST_11  N03  C04  N05  C06     0.00   0.0  0
 JXE  CONST_12  N11  C09  N08  C07     0.00   0.0  0
 JXE  CONST_13  C09  N11  C06  C07     0.00   0.0  0
 JXE  CONST_14  N05  C06  N11  C09   180.00   0.0  0
 JXE  CONST_15  N08  C07  C02  N03   180.00   0.0  0
 JXE  CONST_16  N08  C07  C06  N05   180.00   0.0  0
 JXE  CONST_17  N11  C06  C07  N08     0.00   0.0  0
 JXE  CONST_18  N01  C02  N03  C04   180.00   0.0  0
 JXE  CONST_19  N01  C02  C07  C06   180.00   0.0  0
 JXE  CONST_20  BR1  C09  N11  C06   180.00   0.0  0
 JXE  CONST_21  BR1  C09  N08  C07   180.00   0.0  0
 JXE  CONST_22  C12  N11  C06  C07   180.00   0.0  0
 JXE  CONST_23  N08  C09  N11  C12   180.00   0.0  0
 JXE  CONST_24  N05  C06  N11  C12     0.00   0.0  0
 JXE  CONST_25  N08  C07  C02  N01     0.00   0.0  0
 JXE  CONST_26  H5   C04  N03  C02   180.00   0.0  0
 JXE  CONST_27  H10  N01  C02  C07     0.00   0.0  0
 JXE  CONST_28  H11  N01  C02  C07   180.00   0.0  0
 JXE  Var_01    C09  N11  C12  C13   -82.85  30.0  2
 JXE  Var_02    N11  C12  C13  C14  -178.90  30.0  1
 JXE  Var_03    BR2  C15  C14  C13   179.77  30.0  3
 JXE  Var_04    C12  C13  C14  C15  -179.07  30.0  1

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
 JXE  plan-1  C02  0.020
 JXE  plan-1  C04  0.020
 JXE  plan-1  C06  0.020
 JXE  plan-1  C07  0.020
 JXE  plan-1  C09  0.020
 JXE  plan-1  C12  0.020
 JXE  plan-1  N01  0.020
 JXE  plan-1  N03  0.020
 JXE  plan-1  N05  0.020
 JXE  plan-1  N08  0.020
 JXE  plan-1  N11  0.020
 JXE  plan-1  H5   0.020
 JXE  plan-1  BR1  0.020
 JXE  plan-2  C02  0.020
 JXE  plan-2  N01  0.020
 JXE  plan-2  H10  0.020
 JXE  plan-2  H11  0.020

