# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:10:42 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 2-bromo-6-chloro-7H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1nc(Br)nc2nc[nH]c12
#
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
 BCP  BCP  2-bromo-6-chloro-7H-purine  ligand  13  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_BCP
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
 BCP  CL  CL  CL    0  -0.043  -2.4640  -0.0239  -2.0376
 BCP  C6  C   CR6   0   0.143  -0.9821  -0.0322  -1.1804
 BCP  N1  N   N     0  -0.373  -1.0102  -0.0511   0.1315
 BCP  C2  C   CR6   0   0.188   0.1526  -0.0573   0.7703
 BCP  BR  BR  BR    0  -0.002   0.0264  -0.0849   2.6528
 BCP  C5  C   CR56  0   0.322   0.2262  -0.0191  -1.8419
 BCP  C4  C   CR56  0   0.341   1.3927  -0.0279  -1.0579
 BCP  N3  N   N     0  -0.385   1.3604  -0.0475   0.2726
 BCP  N7  N   NR15  0  -0.645   0.6621   0.0013  -3.1288
 BCP  C8  C   CR15  0   0.142   2.0103   0.0039  -3.0712
 BCP  N9  N   N     0  -0.444   2.4912  -0.0133  -1.8526
 BCP  H7  H   HNR5  0   0.443   0.1037   0.0145  -3.9699
 BCP  H8  H   HCR5  0   0.312   2.6058   0.0195  -3.9710

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
 BCP  CL  C6  single    1.712  0.020  1.712
 BCP  C6  N1  aromatic  1.312  0.020  1.312
 BCP  C6  C5  aromatic  1.378  0.020  1.378
 BCP  N1  C2  aromatic  1.327  0.020  1.327
 BCP  C2  BR  single    1.887  0.020  1.887
 BCP  C2  N3  aromatic  1.306  0.020  1.306
 BCP  C5  C4  aromatic  1.405  0.020  1.405
 BCP  C5  N7  aromatic  1.359  0.020  1.359
 BCP  C4  N3  aromatic  1.331  0.020  1.331
 BCP  C4  N9  aromatic  1.356  0.020  1.356
 BCP  N7  C8  aromatic  1.349  0.020  1.349
 BCP  N7  H7  single    0.860  0.020  1.020
 BCP  C8  N9  aromatic  1.310  0.020  1.310
 BCP  C8  H8  single    0.930  0.020  1.080

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
 BCP  C5  C6  N1  119.93  3.000
 BCP  C5  C6  CL  121.25  3.000
 BCP  N1  C6  CL  118.82  3.000
 BCP  C2  N1  C6  117.56  3.000
 BCP  N3  C2  BR  116.23  3.000
 BCP  N3  C2  N1  128.82  3.000
 BCP  BR  C2  N1  114.95  3.000
 BCP  N7  C5  C4  105.20  3.000
 BCP  N7  C5  C6  137.41  3.000
 BCP  C4  C5  C6  117.39  3.000
 BCP  N9  C4  N3  127.28  3.000
 BCP  N9  C4  C5  110.20  3.000
 BCP  N3  C4  C5  122.51  3.000
 BCP  C4  N3  C2  113.79  3.000
 BCP  H7  N7  C8  126.02  3.000
 BCP  H7  N7  C5  127.71  3.000
 BCP  C8  N7  C5  106.26  3.000
 BCP  H8  C8  N9  124.98  3.000
 BCP  H8  C8  N7  121.05  3.000
 BCP  N9  C8  N7  113.98  3.000
 BCP  C8  N9  C4  104.36  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
 BCP  CONST_01  N3  C2  N1  C6    0.00  0.0  0
 BCP  CONST_02  N3  C4  C5  C6    0.00  0.0  0
 BCP  CONST_03  N9  C4  C5  C6  180.00  0.0  0
 BCP  CONST_04  C8  N7  C5  C6  180.00  0.0  0
 BCP  CONST_05  C4  C5  C6  N1    0.00  0.0  0
 BCP  CONST_06  N7  C5  C6  N1  180.00  0.0  0
 BCP  CONST_07  C4  N3  C2  N1    0.00  0.0  0
 BCP  CONST_08  C5  C6  N1  C2    0.00  0.0  0
 BCP  CONST_09  C5  C4  N3  C2    0.00  0.0  0
 BCP  CONST_10  N9  C4  N3  C2  180.00  0.0  0
 BCP  CONST_11  C8  N9  C4  C5    0.00  0.0  0
 BCP  CONST_12  N9  C8  N7  C5    0.00  0.0  0
 BCP  CONST_13  C8  N7  C5  C4    0.00  0.0  0
 BCP  CONST_14  N7  C8  N9  C4    0.00  0.0  0
 BCP  CONST_15  N7  C5  C4  N3  180.00  0.0  0
 BCP  CONST_16  C8  N9  C4  N3  180.00  0.0  0
 BCP  CONST_17  N9  C4  C5  N7    0.00  0.0  0
 BCP  CONST_18  C2  N1  C6  CL  180.00  0.0  0
 BCP  CONST_19  C4  C5  C6  CL  180.00  0.0  0
 BCP  CONST_20  N7  C5  C6  CL    0.00  0.0  0
 BCP  CONST_21  BR  C2  N1  C6  180.00  0.0  0
 BCP  CONST_22  C4  N3  C2  BR  180.00  0.0  0
 BCP  CONST_23  H7  N7  C5  C6    0.00  0.0  0
 BCP  CONST_24  H8  C8  N7  C5  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
 BCP  plan-1  CL  0.020
 BCP  plan-1  C6  0.020
 BCP  plan-1  N1  0.020
 BCP  plan-1  C2  0.020
 BCP  plan-1  BR  0.020
 BCP  plan-1  C5  0.020
 BCP  plan-1  C4  0.020
 BCP  plan-1  N3  0.020
 BCP  plan-1  N7  0.020
 BCP  plan-1  C8  0.020
 BCP  plan-1  N9  0.020
 BCP  plan-1  H7  0.020
 BCP  plan-1  H8  0.020

