# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:39:36 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
#
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
 FK0  FK0  2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol  ligand  29  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FK0
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
 FK0  C13   C   CH2   0  -0.399  5.5437   6.7121  22.4516
 FK0  C15   C   CR6   0  -0.088  5.9597   5.3428  21.9913
 FK0  C16   C   CR6   0   0.560  7.2935   5.0213  21.7928
 FK0  C19   C   CR16  0  -0.228  5.4042   3.0720  21.3464
 FK0  C01   C   CR6   0   0.105  7.8871   8.6395  26.1857
 FK0  C03   C   CR6   0   0.538  8.4067   9.5546  24.1639
 FK0  C05   C   CR56  0   0.537  6.9142   7.9197  24.2002
 FK0  C06   C   CR56  0   0.130  6.9984   7.7740  25.5912
 FK0  C08   C   CR5   0   0.629  5.5801   6.3675  24.9533
 FK0  C17   C   CR16  0  -0.369  7.7188   3.7708  21.3914
 FK0  C18   C   CR6   0  -0.108  6.7522   2.7992  21.1752
 FK0  C20   C   CR16  0  -0.273  5.0260   4.3420  21.7561
 FK0  F22   F   F     0  -0.300  8.2178   5.9673  22.0020
 FK0  N02   N   N     0  -0.456  8.5799   9.5134  25.4947
 FK0  N04   N   N     0  -0.477  7.5785   8.7754  23.4602
 FK0  N07   N   NR5   0  -0.552  5.9876   6.9978  23.8033
 FK0  N09   N   N     0  -0.496  6.1477   6.7892  26.0374
 FK0  O12   O   OH1   0  -0.583  4.6697   5.4266  24.8411
 FK0  BR    BR  BR    0  -0.024  7.2904   1.0749  20.6403
 FK0  CL    CL  CL    0  -0.089  8.1179   8.6001  27.8951
 FK0  H131  H   HCH2  0   0.302  5.9591   7.4915  21.8132
 FK0  H132  H   HCH2  0   0.305  4.4590   6.8056  22.4015
 FK0  H191  H   HCR6  0   0.286  4.6529   2.3143  21.1731
 FK0  H171  H   HCR6  0   0.303  8.7744   3.5756  21.2543
 FK0  H201  H   HCR6  0   0.281  3.9746   4.5574  21.8979
 FK0  H112  H   HNH2  0   0.396  8.8986  10.6538  22.5327
 FK0  H111  H   HNH2  0   0.396  9.6103  11.1780  23.9945
 FK0  H121  H   HOH1  0   0.498  4.4645   5.0596  25.7125
 FK0  N11   N   NH2   0  -0.823  9.1637  10.4392  23.4789

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
 FK0  BR   C18   single    1.884  0.020  1.884
 FK0  C18  C17   aromatic  1.387  0.020  1.387
 FK0  C18  C19   aromatic  1.386  0.020  1.386
 FK0  C17  C16   aromatic  1.380  0.020  1.380
 FK0  C19  C20   aromatic  1.387  0.020  1.387
 FK0  C16  F22   single    1.339  0.020  1.339
 FK0  C16  C15   aromatic  1.386  0.020  1.386
 FK0  C20  C15   aromatic  1.389  0.020  1.389
 FK0  C15  C13   single    1.503  0.020  1.503
 FK0  C13  N07   single    1.451  0.020  1.451
 FK0  N11  C03   single    1.351  0.020  1.351
 FK0  N04  C03   aromatic  1.337  0.020  1.337
 FK0  N04  C05   aromatic  1.312  0.020  1.312
 FK0  N07  C05   aromatic  1.366  0.020  1.366
 FK0  N07  C08   aromatic  1.373  0.020  1.373
 FK0  C03  N02   aromatic  1.343  0.020  1.343
 FK0  C05  C06   aromatic  1.401  0.020  1.401
 FK0  C08  O12   single    1.314  0.020  1.314
 FK0  C08  N09   aromatic  1.294  0.020  1.294
 FK0  N02  C01   aromatic  1.312  0.020  1.312
 FK0  C06  N09   aromatic  1.376  0.020  1.376
 FK0  C06  C01   aromatic  1.376  0.020  1.376
 FK0  C01  CL    single    1.725  0.020  1.725
 FK0  C13  H131  single    0.970  0.020  1.090
 FK0  C13  H132  single    0.970  0.020  1.090
 FK0  C19  H191  single    0.930  0.020  1.080
 FK0  C17  H171  single    0.930  0.020  1.080
 FK0  C20  H201  single    0.930  0.020  1.080
 FK0  N11  H112  single    0.890  0.020  1.040
 FK0  N11  H111  single    0.890  0.020  1.040
 FK0  O12  H121  single    0.850  0.020  0.980

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
 FK0  H132  C13  H131  106.93  3.000
 FK0  H132  C13  N07   109.29  3.000
 FK0  H131  C13  N07   106.75  3.000
 FK0  H132  C13  C15   109.85  3.000
 FK0  H131  C13  C15   111.50  3.000
 FK0  N07   C13  C15   112.32  3.000
 FK0  C20   C15  C16   117.10  3.000
 FK0  C20   C15  C13   121.48  3.000
 FK0  C16   C15  C13   121.43  3.000
 FK0  F22   C16  C17   118.21  3.000
 FK0  F22   C16  C15   118.55  3.000
 FK0  C17   C16  C15   123.24  3.000
 FK0  H191  C19  C20   119.98  3.000
 FK0  H191  C19  C18   121.21  3.000
 FK0  C20   C19  C18   118.81  3.000
 FK0  CL    C01  N02   117.80  3.000
 FK0  CL    C01  C06   120.01  3.000
 FK0  N02   C01  C06   122.18  3.000
 FK0  N11   C03  N04   117.50  3.000
 FK0  N04   C03  N02   125.71  3.000
 FK0  N11   C03  N02   116.77  3.000
 FK0  N07   C05  N04   128.30  3.000
 FK0  N07   C05  C06   105.01  3.000
 FK0  N04   C05  C06   126.68  3.000
 FK0  N09   C06  C05   111.06  3.000
 FK0  N09   C06  C01   135.21  3.000
 FK0  C05   C06  C01   113.73  3.000
 FK0  O12   C08  N09   127.49  3.000
 FK0  N09   C08  N07   114.94  3.000
 FK0  O12   C08  N07   117.56  3.000
 FK0  H171  C17  C18   122.24  3.000
 FK0  H171  C17  C16   120.05  3.000
 FK0  C18   C17  C16   117.71  3.000
 FK0  BR    C18  C17   119.09  3.000
 FK0  C17   C18  C19   121.37  3.000
 FK0  BR    C18  C19   119.54  3.000
 FK0  H201  C20  C19   119.06  3.000
 FK0  H201  C20  C15   119.17  3.000
 FK0  C19   C20  C15   121.77  3.000
 FK0  C03   N02  C01   118.32  3.000
 FK0  C05   N04  C03   113.38  3.000
 FK0  C08   N07  C05   105.53  3.000
 FK0  C08   N07  C13   126.79  3.000
 FK0  C05   N07  C13   127.66  3.000
 FK0  C08   N09  C06   103.46  3.000
 FK0  H121  O12  C08   109.97  3.000
 FK0  H111  N11  H112  116.27  3.000
 FK0  H111  N11  C03   118.04  3.000
 FK0  H112  N11  C03   117.98  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
 FK0  CONST_01  C18   C17  C16  C15    0.00   0.0  0
 FK0  CONST_02  C18   C19  C20  C15    0.00   0.0  0
 FK0  CONST_03  C19   C18  C17  C16    0.00   0.0  0
 FK0  CONST_04  C19   C20  C15  C16    0.00   0.0  0
 FK0  CONST_05  N04   C03  N02  C01    0.00   0.0  0
 FK0  CONST_06  N04   C05  C06  C01    0.00   0.0  0
 FK0  CONST_07  N07   C05  C06  C01  180.00   0.0  0
 FK0  CONST_08  C08   N09  C06  C01  180.00   0.0  0
 FK0  CONST_09  N07   C05  N04  C03  180.00   0.0  0
 FK0  CONST_10  C06   C05  N04  C03    0.00   0.0  0
 FK0  CONST_11  C06   C01  N02  C03    0.00   0.0  0
 FK0  CONST_12  N02   C03  N04  C05    0.00   0.0  0
 FK0  CONST_13  N09   C08  N07  C05    0.00   0.0  0
 FK0  CONST_14  C08   N09  C06  C05    0.00   0.0  0
 FK0  CONST_15  N02   C01  C06  C05    0.00   0.0  0
 FK0  CONST_16  C08   N07  C05  C06    0.00   0.0  0
 FK0  CONST_17  N07   C08  N09  C06    0.00   0.0  0
 FK0  CONST_18  N04   C05  N07  C08  180.00   0.0  0
 FK0  CONST_19  C20   C19  C18  C17    0.00   0.0  0
 FK0  CONST_20  C20   C15  C16  C17    0.00   0.0  0
 FK0  CONST_21  N09   C06  C01  N02  180.00   0.0  0
 FK0  CONST_22  N09   C06  C05  N04  180.00   0.0  0
 FK0  CONST_23  N09   C06  C05  N07    0.00   0.0  0
 FK0  CONST_24  C17   C16  C15  C13  180.00   0.0  0
 FK0  CONST_25  C19   C20  C15  C13  180.00   0.0  0
 FK0  CONST_26  N04   C05  N07  C13    0.00   0.0  0
 FK0  CONST_27  C06   C05  N07  C13  180.00   0.0  0
 FK0  CONST_28  N09   C08  N07  C13  180.00   0.0  0
 FK0  CONST_29  BR    C18  C17  C16  180.00   0.0  0
 FK0  CONST_30  N11   C03  N02  C01  180.00   0.0  0
 FK0  CONST_31  CL    C01  N02  C03  180.00   0.0  0
 FK0  CONST_32  N11   C03  N04  C05  180.00   0.0  0
 FK0  CONST_33  O12   C08  N07  C05  180.00   0.0  0
 FK0  CONST_34  CL    C01  C06  C05  180.00   0.0  0
 FK0  CONST_35  O12   C08  N09  C06  180.00   0.0  0
 FK0  CONST_36  F22   C16  C17  C18  180.00   0.0  0
 FK0  CONST_37  BR    C18  C19  C20  180.00   0.0  0
 FK0  CONST_38  F22   C16  C15  C20  180.00   0.0  0
 FK0  CONST_39  CL    C01  C06  N09    0.00   0.0  0
 FK0  CONST_40  H171  C17  C16  C15  180.00   0.0  0
 FK0  CONST_41  H191  C19  C20  C15  180.00   0.0  0
 FK0  CONST_42  H201  C20  C15  C16  180.00   0.0  0
 FK0  CONST_43  H112  N11  C03  N02  180.00   0.0  0
 FK0  Var_01    C05   N07  C13  C15  112.81  30.0  2
 FK0  Var_02    N07   C13  C15  C16  -66.61  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
 FK0  plan-1  C13   0.020
 FK0  plan-1  C15   0.020
 FK0  plan-1  C16   0.020
 FK0  plan-1  C19   0.020
 FK0  plan-1  C17   0.020
 FK0  plan-1  C18   0.020
 FK0  plan-1  C20   0.020
 FK0  plan-1  F22   0.020
 FK0  plan-1  BR    0.020
 FK0  plan-1  H191  0.020
 FK0  plan-1  H171  0.020
 FK0  plan-1  H201  0.020
 FK0  plan-2  C13   0.020
 FK0  plan-2  C01   0.020
 FK0  plan-2  C03   0.020
 FK0  plan-2  C05   0.020
 FK0  plan-2  C06   0.020
 FK0  plan-2  C08   0.020
 FK0  plan-2  N02   0.020
 FK0  plan-2  N04   0.020
 FK0  plan-2  N07   0.020
 FK0  plan-2  N09   0.020
 FK0  plan-2  O12   0.020
 FK0  plan-2  CL    0.020
 FK0  plan-2  N11   0.020
 FK0  plan-3  C03   0.020
 FK0  plan-3  H112  0.020
 FK0  plan-3  H111  0.020
 FK0  plan-3  N11   0.020

