# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 14:08:14 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncnc2c(Br)[nH]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
 IFZ  IFZ  "3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine"
  ligand  18  12  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IFZ
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
 IFZ  N12   N   N     0  -0.491  22.2065  42.0070  -12.0267
 IFZ  C01   C   CH3   0  -0.515  21.7378  44.6869  -12.6528
 IFZ  C03   C   CR6   0   0.534  23.1852  42.7259  -12.5484
 IFZ  C04   C   CR56  0   0.113  24.4469  42.0834  -12.7611
 IFZ  C05   C   CR56  0   0.105  24.5408  40.7288  -12.3935
 IFZ  C06   C   CR5   0   0.108  25.8504  40.4033  -12.7089
 IFZ  C11   C   CR16  0   0.028  22.4318  40.7118  -11.7203
 IFZ  N02   N   NH1   0  -0.632  22.9920  44.0030  -12.8600
 IFZ  N08   N   NR15  0  -0.421  26.4026  41.5226  -13.2112
 IFZ  N09   N   N     0  -0.270  25.5850  42.5567  -13.2573
 IFZ  N10   N   N     0  -0.439  23.5223  40.0107  -11.8614
 IFZ  BR07  BR  BR    0   0.037  26.7485  38.8053  -12.5157
 IFZ  H1    H   HCH3  0   0.255  21.8524  45.7148  -12.9830
 IFZ  H2    H   HCH3  0   0.243  20.9318  44.2254  -13.2235
 IFZ  H3    H   HCH3  0   0.243  21.4534  44.6892  -11.6003
 IFZ  H4    H   HCR6  0   0.245  21.5763  40.1943  -11.2980
 IFZ  H5    H   HNH1  0   0.414  23.7615  44.5185  -13.2546
 IFZ  H6    H   HNR5  0   0.443  27.3535  41.6281  -13.5396

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
 IFZ  N09  N08   aromatic  1.319  0.020  1.319
 IFZ  N09  C04   aromatic  1.329  0.020  1.329
 IFZ  N08  C06   aromatic  1.345  0.020  1.345
 IFZ  N02  C01   single    1.443  0.020  1.443
 IFZ  N02  C03   single    1.329  0.020  1.329
 IFZ  C06  BR07  single    1.843  0.020  1.843
 IFZ  C06  C05   aromatic  1.386  0.020  1.386
 IFZ  C04  C03   aromatic  1.432  0.020  1.432
 IFZ  C04  C05   aromatic  1.407  0.020  1.407
 IFZ  C03  N12   aromatic  1.322  0.020  1.322
 IFZ  C05  N10   aromatic  1.355  0.020  1.355
 IFZ  N12  C11   aromatic  1.350  0.020  1.350
 IFZ  N10  C11   aromatic  1.304  0.020  1.304
 IFZ  C01  H1    single    0.970  0.020  1.090
 IFZ  C01  H2    single    0.970  0.020  1.090
 IFZ  C01  H3    single    0.970  0.020  1.090
 IFZ  C11  H4    single    0.930  0.020  1.080
 IFZ  N02  H5    single    0.860  0.020  1.020
 IFZ  N08  H6    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
 IFZ  C11   N12  C03  119.20  3.000
 IFZ  H3    C01  H2   108.26  3.000
 IFZ  H3    C01  H1   108.61  3.000
 IFZ  H2    C01  H1   108.64  3.000
 IFZ  H3    C01  N02  111.49  3.000
 IFZ  H2    C01  N02  111.51  3.000
 IFZ  H1    C01  N02  108.25  3.000
 IFZ  N02   C03  C04  121.64  3.000
 IFZ  C04   C03  N12  117.85  3.000
 IFZ  N02   C03  N12  120.51  3.000
 IFZ  N09   C04  C05  112.55  3.000
 IFZ  C05   C04  C03  116.88  3.000
 IFZ  N09   C04  C03  130.57  3.000
 IFZ  N10   C05  C06  132.47  3.000
 IFZ  N10   C05  C04  124.25  3.000
 IFZ  C06   C05  C04  103.28  3.000
 IFZ  BR07  C06  N08  124.09  3.000
 IFZ  BR07  C06  C05  129.80  3.000
 IFZ  N08   C06  C05  106.11  3.000
 IFZ  H4    C11  N10  116.41  3.000
 IFZ  H4    C11  N12  114.47  3.000
 IFZ  N10   C11  N12  129.12  3.000
 IFZ  H5    N02  C03  118.22  3.000
 IFZ  H5    N02  C01  118.54  3.000
 IFZ  C03   N02  C01  123.23  3.000
 IFZ  H6    N08  N09  119.31  3.000
 IFZ  H6    N08  C06  126.43  3.000
 IFZ  N09   N08  C06  114.26  3.000
 IFZ  N08   N09  C04  103.80  3.000
 IFZ  C11   N10  C05  112.71  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
 IFZ  CONST_01  N09   C04  C03  N12  180.00   0.0  0
 IFZ  CONST_02  C05   C04  C03  N12    0.00   0.0  0
 IFZ  CONST_03  C05   N10  C11  N12    0.00   0.0  0
 IFZ  CONST_04  N08   N09  C04  C03  180.00   0.0  0
 IFZ  CONST_05  C06   C05  C04  C03  180.00   0.0  0
 IFZ  CONST_06  N10   C05  C04  C03    0.00   0.0  0
 IFZ  CONST_07  N10   C11  N12  C03    0.00   0.0  0
 IFZ  CONST_08  C06   N08  N09  C04    0.00   0.0  0
 IFZ  CONST_09  C11   N12  C03  C04    0.00   0.0  0
 IFZ  CONST_10  N08   C06  C05  C04    0.00   0.0  0
 IFZ  CONST_11  C11   N10  C05  C04    0.00   0.0  0
 IFZ  CONST_12  N09   N08  C06  C05    0.00   0.0  0
 IFZ  CONST_13  N08   N09  C04  C05    0.00   0.0  0
 IFZ  CONST_14  N09   C04  C05  C06    0.00   0.0  0
 IFZ  CONST_15  C11   N10  C05  C06  180.00   0.0  0
 IFZ  CONST_16  N10   C05  C06  N08  180.00   0.0  0
 IFZ  CONST_17  N10   C05  C04  N09  180.00   0.0  0
 IFZ  CONST_18  BR07  C06  C05  C04  180.00   0.0  0
 IFZ  CONST_19  N02   C03  C04  C05  180.00   0.0  0
 IFZ  CONST_20  N02   C03  N12  C11  180.00   0.0  0
 IFZ  CONST_21  N09   C04  C03  N02    0.00   0.0  0
 IFZ  CONST_22  BR07  C06  N08  N09  180.00   0.0  0
 IFZ  CONST_23  BR07  C06  C05  N10    0.00   0.0  0
 IFZ  CONST_24  H4    C11  N12  C03  180.00   0.0  0
 IFZ  CONST_25  H6    N08  N09  C04  180.00   0.0  0
 IFZ  CONST_26  H6    N08  C06  C05  180.00   0.0  0
 IFZ  CONST_27  H4    C11  N10  C05  180.00   0.0  0
 IFZ  CONST_28  C01   N02  C03  N12    0.00   0.0  0
 IFZ  CONST_29  C04   C03  N02  C01  180.00   0.0  0
 IFZ  CONST_30  H5    N02  C03  N12  180.00   0.0  0
 IFZ  CONST_31  H5    N02  C03  C04    0.00   0.0  0
 IFZ  Var_01    H1    C01  N02  C03  179.57  30.0  3
 IFZ  Var_02    H2    C01  N02  C03  -60.97  30.0  3
 IFZ  Var_03    H3    C01  N02  C03   60.17  30.0  3

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
 IFZ  plan-1  N12   0.020
 IFZ  plan-1  C03   0.020
 IFZ  plan-1  C04   0.020
 IFZ  plan-1  C05   0.020
 IFZ  plan-1  C06   0.020
 IFZ  plan-1  C11   0.020
 IFZ  plan-1  N02   0.020
 IFZ  plan-1  N08   0.020
 IFZ  plan-1  N09   0.020
 IFZ  plan-1  N10   0.020
 IFZ  plan-1  BR07  0.020
 IFZ  plan-1  H4    0.020
 IFZ  plan-1  H6    0.020
 IFZ  plan-2  C01   0.020
 IFZ  plan-2  C03   0.020
 IFZ  plan-2  N02   0.020
 IFZ  plan-2  H5    0.020

