# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:44:04 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 6-chloro-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ncnc2[nH]cnc12
#
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
 ES4  ES4  '6-chloro-9H-purine       '  ligand  13  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ES4
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
 ES4  C10   C   CR56  0   0.147   0.2828  -0.4303  -0.0099
 ES4  CL01  CL  CL    0  -0.071  -2.3936  -0.7577   0.0305
 ES4  C02   C   CR6   0   0.107  -0.9564   0.1853   0.0057
 ES4  N03   N   N     0  -0.396  -1.0649   1.4913   0.0020
 ES4  C04   C   CR16  0   0.047   0.0546   2.2213  -0.0166
 ES4  N05   N   N     0  -0.405   1.2970   1.7735  -0.0324
 ES4  C06   C   CR56  0   0.495   1.3722   0.4540  -0.0286
 ES4  N07   N   NR15  0  -0.641   2.4641  -0.3502  -0.0401
 ES4  C08   C   CR15  0   0.129   2.0077  -1.6318  -0.0285
 ES4  N09   N   N     0  -0.430   0.7088  -1.7274  -0.0103
 ES4  H04   H   HCR6  0   0.275  -0.0806   3.2956  -0.0184
 ES4  HN07  H   HNR5  0   0.438   3.4313  -0.0611  -0.0547
 ES4  H08   H   HCR5  0   0.305   2.6910  -2.4671  -0.0347

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
 ES4  C10   C02   aromatic  1.384  0.020  1.384
 ES4  C10   C06   aromatic  1.403  0.020  1.403
 ES4  C10   N09   aromatic  1.365  0.020  1.365
 ES4  CL01  C02   single    1.719  0.020  1.719
 ES4  C02   N03   aromatic  1.310  0.020  1.310
 ES4  N03   C04   aromatic  1.337  0.020  1.337
 ES4  C04   N05   aromatic  1.321  0.020  1.321
 ES4  N05   C06   aromatic  1.322  0.020  1.322
 ES4  C06   N07   aromatic  1.356  0.020  1.356
 ES4  N07   C08   aromatic  1.360  0.020  1.360
 ES4  C08   N09   aromatic  1.303  0.020  1.303
 ES4  C04   H04   single    0.930  0.020  1.080
 ES4  N07   HN07  single    0.860  0.020  1.020
 ES4  C08   H08   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
 ES4  N09   C10  C06   110.88  3.000
 ES4  N09   C10  C02   134.60  3.000
 ES4  C06   C10  C02   114.52  3.000
 ES4  N03   C02  CL01  118.52  3.000
 ES4  N03   C02  C10   121.17  3.000
 ES4  CL01  C02  C10   120.32  3.000
 ES4  C04   N03  C02   118.36  3.000
 ES4  H04   C04  N05   116.99  3.000
 ES4  H04   C04  N03   115.94  3.000
 ES4  N05   C04  N03   127.07  3.000
 ES4  C06   N05  C04   113.08  3.000
 ES4  N07   C06  N05   129.63  3.000
 ES4  N07   C06  C10   104.56  3.000
 ES4  N05   C06  C10   125.80  3.000
 ES4  HN07  N07  C08   126.25  3.000
 ES4  HN07  N07  C06   126.98  3.000
 ES4  C08   N07  C06   106.77  3.000
 ES4  H08   C08  N09   125.07  3.000
 ES4  H08   C08  N07   121.11  3.000
 ES4  N09   C08  N07   113.81  3.000
 ES4  C08   N09  C10   103.97  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
 ES4  CONST_01  C04   N03  C02  C10     0.00  0.0  0
 ES4  CONST_02  C04   N05  C06  C10     0.00  0.0  0
 ES4  CONST_03  C08   N07  C06  C10     0.00  0.0  0
 ES4  CONST_04  N07   C08  N09  C10     0.00  0.0  0
 ES4  CONST_05  N05   C06  C10  C02     0.00  0.0  0
 ES4  CONST_06  N07   C06  C10  C02   180.00  0.0  0
 ES4  CONST_07  C08   N09  C10  C02   180.00  0.0  0
 ES4  CONST_08  N05   C04  N03  C02     0.00  0.0  0
 ES4  CONST_09  C06   C10  C02  N03     0.00  0.0  0
 ES4  CONST_10  N09   C10  C02  N03   180.00  0.0  0
 ES4  CONST_11  C06   N05  C04  N03     0.00  0.0  0
 ES4  CONST_12  N07   C06  N05  C04   180.00  0.0  0
 ES4  CONST_13  N09   C10  C06  N05   180.00  0.0  0
 ES4  CONST_14  C08   N07  C06  N05   180.00  0.0  0
 ES4  CONST_15  C08   N09  C10  C06     0.00  0.0  0
 ES4  CONST_16  N09   C08  N07  C06     0.00  0.0  0
 ES4  CONST_17  N09   C10  C06  N07     0.00  0.0  0
 ES4  CONST_18  C06   C10  C02  CL01  180.00  0.0  0
 ES4  CONST_19  N09   C10  C02  CL01    0.00  0.0  0
 ES4  CONST_20  C04   N03  C02  CL01  180.00  0.0  0
 ES4  CONST_21  HN07  N07  C06  C10   180.00  0.0  0
 ES4  CONST_22  H08   C08  N09  C10   180.00  0.0  0
 ES4  CONST_23  H04   C04  N03  C02   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
 ES4  plan-1  C10   0.020
 ES4  plan-1  CL01  0.020
 ES4  plan-1  C02   0.020
 ES4  plan-1  N03   0.020
 ES4  plan-1  C04   0.020
 ES4  plan-1  N05   0.020
 ES4  plan-1  C06   0.020
 ES4  plan-1  N07   0.020
 ES4  plan-1  C08   0.020
 ES4  plan-1  N09   0.020
 ES4  plan-1  H04   0.020
 ES4  plan-1  HN07  0.020
 ES4  plan-1  H08   0.020

