# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:36:54 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-chloranyl-9-methyl-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2cnc(Cl)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
 8G8  8G8  2-chloranyl-9-methyl-purine  ligand  16  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_8G8
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
 8G8  C4  C   CR56  0   0.073   1.0082   1.1584   0.0579
 8G8  C5  C   CR56  0   0.520   0.7924  -0.2278   0.0105
 8G8  C6  C   CR6   0   0.279  -1.3753   0.0448  -0.0645
 8G8  N1  N   N     0  -0.448   2.3506   1.4238   0.1157
 8G8  C7  C   CR16  0  -0.057  -0.1308   1.9428   0.0368
 8G8  N2  N   N     0  -0.394  -0.3868  -0.8204  -0.0517
 8G8  N3  N   N     0  -0.391  -1.3265   1.3645  -0.0253
 8G8  CL  CL  CL    0  -0.097  -2.9639  -0.6378  -0.1434
 8G8  C3  C   CR15  0   0.125   2.9056   0.2474   0.1033
 8G8  N   N   NR5   0  -0.493   2.0224  -0.7928   0.0420
 8G8  C1  C   CH3   0  -0.529   2.3303  -2.2059   0.0018
 8G8  H8  H   HCR6  0   0.293  -0.0986   3.0254   0.0681
 8G8  H7  H   HCR5  0   0.305   3.9698   0.0640   0.1386
 8G8  H3  H   HCH3  0   0.270   2.0029  -2.6397  -0.9404
 8G8  H1  H   HCH3  0   0.274   3.4047  -2.3314   0.0953
 8G8  H2  H   HCH3  0   0.270   1.8418  -2.7213   0.8254

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
 8G8  CL  C6  single    1.731  0.020  1.731
 8G8  N3  C6  aromatic  1.321  0.020  1.321
 8G8  N3  C7  aromatic  1.330  0.020  1.330
 8G8  C6  N2  aromatic  1.314  0.020  1.314
 8G8  C7  C4  aromatic  1.383  0.020  1.383
 8G8  N2  C5  aromatic  1.321  0.020  1.321
 8G8  C4  C5  aromatic  1.404  0.020  1.404
 8G8  C4  N1  aromatic  1.370  0.020  1.370
 8G8  C5  N   aromatic  1.354  0.020  1.354
 8G8  N1  C3  aromatic  1.301  0.020  1.301
 8G8  N   C3  aromatic  1.366  0.020  1.366
 8G8  N   C1  single    1.447  0.020  1.447
 8G8  C7  H8  single    0.930  0.020  1.080
 8G8  C3  H7  single    0.930  0.020  1.080
 8G8  C1  H3  single    0.970  0.020  1.090
 8G8  C1  H1  single    0.970  0.020  1.090
 8G8  C1  H2  single    0.970  0.020  1.090

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
 8G8  C7  C4  N1  134.26  3.000
 8G8  N1  C4  C5  110.09  3.000
 8G8  C7  C4  C5  115.65  3.000
 8G8  N   C5  N2  128.66  3.000
 8G8  N   C5  C4  105.76  3.000
 8G8  N2  C5  C4  125.58  3.000
 8G8  CL  C6  N3  115.42  3.000
 8G8  N3  C6  N2  129.03  3.000
 8G8  CL  C6  N2  115.55  3.000
 8G8  C3  N1  C4  104.04  3.000
 8G8  H8  C7  N3  117.56  3.000
 8G8  H8  C7  C4  122.80  3.000
 8G8  N3  C7  C4  119.64  3.000
 8G8  C6  N2  C5  112.12  3.000
 8G8  C7  N3  C6  117.98  3.000
 8G8  H7  C3  N   120.60  3.000
 8G8  H7  C3  N1  124.99  3.000
 8G8  N   C3  N1  114.41  3.000
 8G8  C1  N   C3  127.41  3.000
 8G8  C1  N   C5  126.89  3.000
 8G8  C3  N   C5  105.70  3.000
 8G8  H2  C1  H1  108.93  3.000
 8G8  H2  C1  H3  109.38  3.000
 8G8  H1  C1  H3  109.04  3.000
 8G8  H2  C1  N   110.26  3.000
 8G8  H1  C1  N   108.73  3.000
 8G8  H3  C1  N   110.46  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
 8G8  CONST_01  C6  N3  C7  C4    0.00   0.0  0
 8G8  CONST_02  C6  N2  C5  C4    0.00   0.0  0
 8G8  CONST_03  C3  N   C5  C4    0.00   0.0  0
 8G8  CONST_04  N   C3  N1  C4    0.00   0.0  0
 8G8  CONST_05  N3  C6  N2  C5    0.00   0.0  0
 8G8  CONST_06  N3  C7  C4  C5    0.00   0.0  0
 8G8  CONST_07  C3  N1  C4  C5    0.00   0.0  0
 8G8  CONST_08  N1  C3  N   C5    0.00   0.0  0
 8G8  CONST_09  N   C5  N2  C6  180.00   0.0  0
 8G8  CONST_10  N3  C7  C4  N1  180.00   0.0  0
 8G8  CONST_11  N2  C5  C4  N1  180.00   0.0  0
 8G8  CONST_12  N   C5  C4  N1    0.00   0.0  0
 8G8  CONST_13  N2  C6  N3  C7    0.00   0.0  0
 8G8  CONST_14  N2  C5  C4  C7    0.00   0.0  0
 8G8  CONST_15  N   C5  C4  C7  180.00   0.0  0
 8G8  CONST_16  C3  N1  C4  C7  180.00   0.0  0
 8G8  CONST_17  C3  N   C5  N2  180.00   0.0  0
 8G8  CONST_18  C1  N   C5  C4  180.00   0.0  0
 8G8  CONST_19  CL  C6  N2  C5  180.00   0.0  0
 8G8  CONST_20  C1  N   C3  N1  180.00   0.0  0
 8G8  CONST_21  CL  C6  N3  C7  180.00   0.0  0
 8G8  CONST_22  C1  N   C5  N2    0.00   0.0  0
 8G8  CONST_23  H7  C3  N1  C4  180.00   0.0  0
 8G8  CONST_24  H8  C7  C4  C5  180.00   0.0  0
 8G8  Var_01    H3  C1  N   C5   63.28  30.0  2

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
 8G8  plan-1  C4  0.020
 8G8  plan-1  C5  0.020
 8G8  plan-1  C6  0.020
 8G8  plan-1  N1  0.020
 8G8  plan-1  C7  0.020
 8G8  plan-1  N2  0.020
 8G8  plan-1  N3  0.020
 8G8  plan-1  CL  0.020
 8G8  plan-1  C3  0.020
 8G8  plan-1  N   0.020
 8G8  plan-1  C1  0.020
 8G8  plan-1  H8  0.020
 8G8  plan-1  H7  0.020

