# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:10:20 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 2,6-bis(chloranyl)-7~{H}-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1nc(Cl)c2[nH]cnc2n1
#
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
 06K  06K  "2,6-bis(chloranyl)-7H-purine"  ligand  13  11  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_06K
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
 06K  C2   C   CR6   0   0.270  -20.7679  -11.8816  -13.0602
 06K  C4   C   CR56  0   0.341  -19.3162  -10.6673  -11.9206
 06K  C5   C   CR56  0   0.322  -19.7142  -11.3111  -10.7359
 06K  C6   C   CR6   0   0.142  -20.6995  -12.2694  -10.8377
 06K  C8   C   CR15  0   0.138  -18.1693   -9.8379  -10.3603
 06K  N1   N   N     0  -0.370  -21.2219  -12.5499  -12.0075
 06K  N3   N   N     0  -0.382  -19.8483  -10.9549  -13.1059
 06K  N7   N   NR15  0  -0.644  -18.9559  -10.7528   -9.7550
 06K  N9   N   N     0  -0.441  -18.3505   -9.7528  -11.6548
 06K  CL1  CL  CL    0  -0.083  -21.5044  -12.3055  -14.5638
 06K  CL2  CL  CL    0  -0.043  -21.2734  -13.1112   -9.4616
 06K  H1   H   HCR5  0   0.310  -17.4652   -9.2471   -9.7941
 06K  H2   H   HNR5  0   0.442  -18.9668  -10.9699   -8.7687

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
 06K  CL1  C2   single    1.727  0.020  1.727
 06K  N3   C2   aromatic  1.306  0.020  1.306
 06K  N3   C4   aromatic  1.331  0.020  1.331
 06K  C2   N1   aromatic  1.327  0.020  1.327
 06K  N1   C6   aromatic  1.312  0.020  1.312
 06K  C4   N9   aromatic  1.356  0.020  1.356
 06K  C4   C5   aromatic  1.406  0.020  1.406
 06K  N9   C8   aromatic  1.310  0.020  1.310
 06K  C6   C5   aromatic  1.378  0.020  1.378
 06K  C6   CL2  single    1.712  0.020  1.712
 06K  C5   N7   aromatic  1.360  0.020  1.360
 06K  C8   N7   aromatic  1.350  0.020  1.350
 06K  C8   H1   single    0.930  0.020  1.080
 06K  N7   H2   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
 06K  CL1  C2  N3  116.35  3.000
 06K  N3   C2  N1  128.75  3.000
 06K  CL1  C2  N1  114.91  3.000
 06K  N9   C4  N3  127.23  3.000
 06K  N9   C4  C5  110.19  3.000
 06K  N3   C4  C5  122.58  3.000
 06K  N7   C5  C6  137.51  3.000
 06K  N7   C5  C4  105.19  3.000
 06K  C6   C5  C4  117.29  3.000
 06K  CL2  C6  N1  118.57  3.000
 06K  CL2  C6  C5  121.48  3.000
 06K  N1   C6  C5  119.96  3.000
 06K  H1   C8  N9  124.96  3.000
 06K  H1   C8  N7  121.05  3.000
 06K  N9   C8  N7  113.99  3.000
 06K  C6   N1  C2  117.62  3.000
 06K  C4   N3  C2  113.80  3.000
 06K  H2   N7  C8  126.14  3.000
 06K  H2   N7  C5  127.61  3.000
 06K  C8   N7  C5  106.25  3.000
 06K  C8   N9  C4  104.38  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
 06K  CONST_01  N9   C4  N3  C2  180.00  0.0  0
 06K  CONST_02  C5   C4  N3  C2    0.00  0.0  0
 06K  CONST_03  C5   C6  N1  C2    0.00  0.0  0
 06K  CONST_04  N1   C2  N3  C4    0.00  0.0  0
 06K  CONST_05  N7   C8  N9  C4    0.00  0.0  0
 06K  CONST_06  N1   C6  C5  C4    0.00  0.0  0
 06K  CONST_07  C8   N7  C5  C4    0.00  0.0  0
 06K  CONST_08  C8   N9  C4  C5    0.00  0.0  0
 06K  CONST_09  N9   C8  N7  C5    0.00  0.0  0
 06K  CONST_10  N3   C2  N1  C6    0.00  0.0  0
 06K  CONST_11  N3   C4  C5  C6    0.00  0.0  0
 06K  CONST_12  N9   C4  C5  C6  180.00  0.0  0
 06K  CONST_13  C8   N7  C5  C6  180.00  0.0  0
 06K  CONST_14  N3   C4  N9  C8  180.00  0.0  0
 06K  CONST_15  N7   C5  C6  N1  180.00  0.0  0
 06K  CONST_16  N7   C5  C4  N3  180.00  0.0  0
 06K  CONST_17  N9   C4  C5  N7    0.00  0.0  0
 06K  CONST_18  CL2  C6  N1  C2  180.00  0.0  0
 06K  CONST_19  CL1  C2  N3  C4  180.00  0.0  0
 06K  CONST_20  CL2  C6  C5  C4  180.00  0.0  0
 06K  CONST_21  CL1  C2  N1  C6  180.00  0.0  0
 06K  CONST_22  CL2  C6  C5  N7    0.00  0.0  0
 06K  CONST_23  H1   C8  N9  C4  180.00  0.0  0
 06K  CONST_24  H2   N7  C5  C4  180.00  0.0  0
 06K  CONST_25  H1   C8  N7  C5  180.00  0.0  0
 06K  CONST_26  H2   N7  C5  C6    0.00  0.0  0
 06K  CONST_27  H2   N7  C8  N9  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
 06K  plan-1  C2   0.020
 06K  plan-1  C4   0.020
 06K  plan-1  C5   0.020
 06K  plan-1  C6   0.020
 06K  plan-1  C8   0.020
 06K  plan-1  N1   0.020
 06K  plan-1  N3   0.020
 06K  plan-1  N7   0.020
 06K  plan-1  N9   0.020
 06K  plan-1  CL1  0.020
 06K  plan-1  CL2  0.020
 06K  plan-1  H1   0.020
 06K  plan-1  H2   0.020

