# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:27:24 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1Nc2ncnc3[nH]ncc23
#
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
 4GU  4GU  N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  25  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4GU
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
 4GU  C1   C  CR6   0   0.541  -0.7334  -0.2457   0.0068
 4GU  C2   C  CR56  0  -0.227  -1.9682   0.4331  -0.0625
 4GU  C3   C  CR56  0   0.544  -3.1023  -0.3510   0.1595
 4GU  N4   N  NH1   0  -0.757   0.4213   0.4280  -0.1864
 4GU  N5   N  N     0  -0.229  -3.7809   1.7339  -0.2291
 4GU  N6   N  N     0  -0.487  -0.7298  -1.5443   0.2707
 4GU  N7   N  N     0  -0.446  -3.1103  -1.6613   0.4256
 4GU  N8   N  NR15  0  -0.510  -4.1536   0.4771   0.0486
 4GU  C9   C  CR6   0   0.204   1.7319  -0.0511  -0.1677
 4GU  C10  C  CR16  0   0.067  -1.8973  -2.1669   0.4620
 4GU  C11  C  CR15  0  -0.125  -2.4740   1.7346  -0.3004
 4GU  C12  C  CR6   0   0.464   2.7467   0.8509   0.1515
 4GU  F13  F  F     0  -0.313   2.3939   2.1138   0.4534
 4GU  C14  C  CR16  0  -0.285   2.1116  -1.3543  -0.4880
 4GU  C15  C  CR16  0  -0.402   4.0793   0.5067   0.1616
 4GU  C16  C  CR16  0  -0.263   3.4504  -1.7197  -0.4682
 4GU  C17  C  CR16  0  -0.255   4.4364  -0.7992  -0.1467
 4GU  HN4  H  HNH1  0   0.420   0.3247   1.4259  -0.2936
 4GU  HN8  H  HNR5  0   0.423  -5.1308   0.2480   0.1425
 4GU  H10  H  HCR6  0   0.260  -1.8240  -3.2277   0.6756
 4GU  H11  H  HCR5  0   0.275  -1.9399   2.6470  -0.5186
 4GU  H14  H  HCR6  0   0.285   1.3598  -2.0824  -0.7458
 4GU  H15  H  HCR6  0   0.284   4.8236   1.2506   0.4147
 4GU  H16  H  HCR6  0   0.264   3.7191  -2.7375  -0.7169
 4GU  H17  H  HCR6  0   0.268   5.4787  -1.0872  -0.1377

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
 4GU  C1   C2   aromatic  1.411  0.020  1.411
 4GU  C1   N4   single    1.351  0.020  1.351
 4GU  C1   N6   aromatic  1.325  0.020  1.325
 4GU  C2   C3   aromatic  1.397  0.020  1.397
 4GU  C2   C11  aromatic  1.416  0.020  1.416
 4GU  C3   N7   aromatic  1.337  0.020  1.337
 4GU  C3   N8   aromatic  1.343  0.020  1.343
 4GU  N4   C9   single    1.396  0.020  1.396
 4GU  N5   N8   aromatic  1.340  0.020  1.340
 4GU  N5   C11  aromatic  1.309  0.020  1.309
 4GU  N6   C10  aromatic  1.337  0.020  1.337
 4GU  N7   C10  aromatic  1.315  0.020  1.315
 4GU  C9   C12  aromatic  1.395  0.020  1.395
 4GU  C9   C14  aromatic  1.395  0.020  1.395
 4GU  C12  F13  single    1.346  0.020  1.346
 4GU  C12  C15  aromatic  1.376  0.020  1.376
 4GU  C14  C16  aromatic  1.388  0.020  1.388
 4GU  C15  C17  aromatic  1.388  0.020  1.388
 4GU  C16  C17  aromatic  1.387  0.020  1.387
 4GU  N4   HN4  single    0.860  0.020  1.020
 4GU  N8   HN8  single    0.860  0.020  1.020
 4GU  C10  H10  single    0.930  0.020  1.080
 4GU  C11  H11  single    0.930  0.020  1.080
 4GU  C14  H14  single    0.930  0.020  1.080
 4GU  C15  H15  single    0.930  0.020  1.080
 4GU  C16  H16  single    0.930  0.020  1.080
 4GU  C17  H17  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
 4GU  N6   C1   N4   120.99  3.000
 4GU  N6   C1   C2   118.92  3.000
 4GU  N4   C1   C2   120.08  3.000
 4GU  C11  C2   C3   104.64  3.000
 4GU  C11  C2   C1   139.72  3.000
 4GU  C3   C2   C1   115.65  3.000
 4GU  N8   C3   N7   128.03  3.000
 4GU  N8   C3   C2   106.04  3.000
 4GU  N7   C3   C2   125.93  3.000
 4GU  HN4  N4   C9   115.55  3.000
 4GU  HN4  N4   C1   115.27  3.000
 4GU  C9   N4   C1   129.03  3.000
 4GU  C11  N5   N8   106.83  3.000
 4GU  C10  N6   C1   118.85  3.000
 4GU  C10  N7   C3   112.14  3.000
 4GU  HN8  N8   N5   120.14  3.000
 4GU  HN8  N8   C3   127.67  3.000
 4GU  N5   N8   C3   112.19  3.000
 4GU  C14  C9   C12  117.31  3.000
 4GU  C14  C9   N4   124.99  3.000
 4GU  C12  C9   N4   117.67  3.000
 4GU  H10  C10  N7   116.36  3.000
 4GU  H10  C10  N6   115.13  3.000
 4GU  N7   C10  N6   128.51  3.000
 4GU  H11  C11  N5   120.37  3.000
 4GU  H11  C11  C2   129.34  3.000
 4GU  N5   C11  C2   110.30  3.000
 4GU  C15  C12  F13  119.14  3.000
 4GU  C15  C12  C9   122.98  3.000
 4GU  F13  C12  C9   117.87  3.000
 4GU  H14  C14  C16  119.89  3.000
 4GU  H14  C14  C9   119.75  3.000
 4GU  C16  C14  C9   120.35  3.000
 4GU  H15  C15  C17  121.44  3.000
 4GU  H15  C15  C12  119.71  3.000
 4GU  C17  C15  C12  118.86  3.000
 4GU  H16  C16  C17  120.08  3.000
 4GU  H16  C16  C14  118.95  3.000
 4GU  C17  C16  C14  120.96  3.000
 4GU  H17  C17  C16  120.70  3.000
 4GU  H17  C17  C15  119.77  3.000
 4GU  C16  C17  C15  119.53  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
 4GU  CONST_01  N7   C3   C2   C1      0.00   0.0  0
 4GU  CONST_02  N8   C3   C2   C1    180.00   0.0  0
 4GU  CONST_03  N5   C11  C2   C1    180.00   0.0  0
 4GU  CONST_04  N7   C10  N6   C1      0.00   0.0  0
 4GU  CONST_05  C10  N6   C1   C2      0.00   0.0  0
 4GU  CONST_06  C10  N7   C3   C2      0.00   0.0  0
 4GU  CONST_07  N5   N8   C3   C2      0.00   0.0  0
 4GU  CONST_08  N8   N5   C11  C2      0.00   0.0  0
 4GU  CONST_09  N6   C1   C2   C3      0.00   0.0  0
 4GU  CONST_10  N5   C11  C2   C3      0.00   0.0  0
 4GU  CONST_11  N6   C10  N7   C3      0.00   0.0  0
 4GU  CONST_12  C11  N5   N8   C3      0.00   0.0  0
 4GU  CONST_13  N7   C3   N8   N5    180.00   0.0  0
 4GU  CONST_14  C11  C2   C1   N6    180.00   0.0  0
 4GU  CONST_15  C11  C2   C3   N7    180.00   0.0  0
 4GU  CONST_16  C11  C2   C3   N8      0.00   0.0  0
 4GU  CONST_17  C10  N7   C3   N8    180.00   0.0  0
 4GU  CONST_18  C17  C15  C12  C9      0.00   0.0  0
 4GU  CONST_19  C17  C16  C14  C9      0.00   0.0  0
 4GU  CONST_20  C16  C14  C9   C12     0.00   0.0  0
 4GU  CONST_21  C16  C17  C15  C12     0.00   0.0  0
 4GU  CONST_22  C15  C12  C9   C14     0.00   0.0  0
 4GU  CONST_23  C15  C17  C16  C14     0.00   0.0  0
 4GU  CONST_24  N4   C1   C2   C3    180.00   0.0  0
 4GU  CONST_25  C11  C2   C1   N4      0.00   0.0  0
 4GU  CONST_26  C10  N6   C1   N4    180.00   0.0  0
 4GU  CONST_27  C15  C12  C9   N4    180.00   0.0  0
 4GU  CONST_28  C16  C14  C9   N4    180.00   0.0  0
 4GU  CONST_29  C14  C9   C12  F13   180.00   0.0  0
 4GU  CONST_30  C17  C15  C12  F13   180.00   0.0  0
 4GU  CONST_31  H11  C11  C2   C1      0.00   0.0  0
 4GU  CONST_32  H10  C10  N6   C1    180.00   0.0  0
 4GU  CONST_33  HN8  N8   C3   C2    180.00   0.0  0
 4GU  CONST_34  H15  C15  C12  C9    180.00   0.0  0
 4GU  CONST_35  H16  C16  C14  C9    180.00   0.0  0
 4GU  CONST_36  H14  C14  C9   C12   180.00   0.0  0
 4GU  CONST_37  H17  C17  C15  C12   180.00   0.0  0
 4GU  Var_01    C12  C9   N4   C1   -154.20  30.0  2
 4GU  Var_02    C9   N4   C1   C2   -179.62  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
 4GU  plan-1  N4   0.020
 4GU  plan-1  C9   0.020
 4GU  plan-1  C12  0.020
 4GU  plan-1  F13  0.020
 4GU  plan-1  C14  0.020
 4GU  plan-1  C15  0.020
 4GU  plan-1  C16  0.020
 4GU  plan-1  C17  0.020
 4GU  plan-1  H14  0.020
 4GU  plan-1  H15  0.020
 4GU  plan-1  H16  0.020
 4GU  plan-1  H17  0.020
 4GU  plan-2  C1   0.020
 4GU  plan-2  C2   0.020
 4GU  plan-2  C3   0.020
 4GU  plan-2  N4   0.020
 4GU  plan-2  N5   0.020
 4GU  plan-2  N6   0.020
 4GU  plan-2  N7   0.020
 4GU  plan-2  N8   0.020
 4GU  plan-2  C10  0.020
 4GU  plan-2  C11  0.020
 4GU  plan-2  HN8  0.020
 4GU  plan-2  H10  0.020
 4GU  plan-2  H11  0.020

