# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:30:52 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(F)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
#
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
 FTU  FTU  (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol  ligand  33  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTU
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
 FTU  F    F  F     0  -0.293   2.1687  -2.6940  -0.9947
 FTU  C6   C  CR5   0   0.364   1.6268  -1.5580  -0.5495
 FTU  C5   C  CR15  0  -0.164   0.3053  -1.2621  -0.5353
 FTU  C7   C  CR56  0  -0.292   2.3494  -0.4665  -0.0023
 FTU  C10  C  CR56  0   0.547   1.3842   0.4877   0.3377
 FTU  N3   N  N     0  -0.465   1.6371   1.6725   0.8955
 FTU  C9   C  CR16  0   0.049   2.9208   1.8748   1.1102
 FTU  N2   N  N     0  -0.477   3.9416   1.0658   0.8345
 FTU  C8   C  CR6   0   0.479   3.6877  -0.1187   0.2735
 FTU  N1   N  NH2   0  -0.822   4.7169  -0.9305   0.0128
 FTU  N    N  NR5   0  -0.552   0.1594   0.0033   0.0079
 FTU  C4   C  CH1   0   0.202  -1.0868   0.6937   0.1944
 FTU  C3   C  CH1   0  -0.014  -1.8487   0.9663  -1.1026
 FTU  O1   O  OH1   0  -0.654  -1.3201   2.0900  -1.7297
 FTU  C2   C  CH1   0  -0.042  -3.2809   1.0745  -0.5840
 FTU  O2   O  OH1   0  -0.668  -3.4392   2.3524  -0.0259
 FTU  O    O  O2    0  -0.493  -1.9451  -0.0892   0.9796
 FTU  C1   C  CH1   0  -0.043  -3.2826  -0.0297   0.4766
 FTU  C    C  CH2   0  -0.153  -3.7194  -1.3711  -0.0747
 FTU  O3   O  OH1   0  -0.667  -3.6376  -2.3269   0.9516
 FTU  H1   H  HCR5  0   0.306  -0.5386  -1.8550  -0.8470
 FTU  H2   H  HCR6  0   0.251   3.1872   2.8218   1.5676
 FTU  H3   H  HNH2  0   0.409   4.5994  -1.7872  -0.4978
 FTU  H4   H  HNH2  0   0.403   5.6554  -0.5991   0.1569
 FTU  H5   H  HCH1  0   0.260  -0.8372   1.6388   0.6880
 FTU  H6   H  HCH1  0   0.239  -1.7914   0.0799  -1.7497
 FTU  H7   H  HOH1  0   0.463  -1.6975   2.1579  -2.6121
 FTU  H8   H  HCH1  0   0.252  -4.0233   0.8814  -1.3692
 FTU  H9   H  HOH1  0   0.456  -4.3046   2.3951   0.3935
 FTU  H10  H  HCH1  0   0.255  -3.9478   0.2351   1.3065
 FTU  H11  H  HCH2  0   0.212  -4.7455  -1.2573  -0.4486
 FTU  H12  H  HCH2  0   0.194  -3.1022  -1.6505  -0.9405
 FTU  H13  H  HOH1  0   0.458  -3.9356  -3.1705   0.5996

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
 FTU  O3   C    single    1.405  0.020  1.405
 FTU  C    C1   single    1.515  0.020  1.515
 FTU  F    C6   single    1.335  0.020  1.335
 FTU  C5   C6   aromatic  1.354  0.020  1.354
 FTU  C5   N    aromatic  1.385  0.020  1.385
 FTU  C6   C7   aromatic  1.419  0.020  1.419
 FTU  C1   O    single    1.430  0.020  1.430
 FTU  C1   C2   single    1.531  0.020  1.531
 FTU  O    C4   single    1.402  0.020  1.402
 FTU  N    C4   single    1.437  0.020  1.437
 FTU  N    C10  aromatic  1.358  0.020  1.358
 FTU  C2   O2   single    1.403  0.020  1.403
 FTU  C2   C3   single    1.527  0.020  1.527
 FTU  C7   C8   aromatic  1.410  0.020  1.410
 FTU  C7   C10  aromatic  1.399  0.020  1.399
 FTU  N1   C8   single    1.336  0.020  1.336
 FTU  C4   C3   single    1.529  0.020  1.529
 FTU  C8   N2   aromatic  1.335  0.020  1.335
 FTU  C10  N3   aromatic  1.334  0.020  1.334
 FTU  C3   O1   single    1.391  0.020  1.391
 FTU  N2   C9   aromatic  1.331  0.020  1.331
 FTU  N3   C9   aromatic  1.317  0.020  1.317
 FTU  C5   H1   single    0.930  0.020  1.080
 FTU  C9   H2   single    0.930  0.020  1.080
 FTU  N1   H3   single    0.860  0.020  1.020
 FTU  N1   H4   single    0.860  0.020  1.020
 FTU  C4   H5   single    0.970  0.020  1.090
 FTU  C3   H6   single    0.970  0.020  1.090
 FTU  O1   H7   single    0.850  0.020  0.980
 FTU  C2   H8   single    0.970  0.020  1.090
 FTU  O2   H9   single    0.850  0.020  0.980
 FTU  C1   H10  single    0.970  0.020  1.090
 FTU  C    H11  single    0.970  0.020  1.090
 FTU  C    H12  single    0.970  0.020  1.090
 FTU  O3   H13  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
 FTU  C7   C6   C5   108.95  3.000
 FTU  C7   C6   F    125.21  3.000
 FTU  C5   C6   F    125.84  3.000
 FTU  H1   C5   N    122.27  3.000
 FTU  H1   C5   C6   129.86  3.000
 FTU  N    C5   C6   107.85  3.000
 FTU  C8   C7   C10  116.04  3.000
 FTU  C10  C7   C6   105.49  3.000
 FTU  C8   C7   C6   138.47  3.000
 FTU  N    C10  N3   126.13  3.000
 FTU  N3   C10  C7   125.21  3.000
 FTU  N    C10  C7   108.66  3.000
 FTU  C9   N3   C10  112.92  3.000
 FTU  H2   C9   N2   115.43  3.000
 FTU  H2   C9   N3   116.24  3.000
 FTU  N2   C9   N3   128.33  3.000
 FTU  C8   N2   C9   118.71  3.000
 FTU  N1   C8   N2   118.32  3.000
 FTU  N2   C8   C7   118.79  3.000
 FTU  N1   C8   C7   122.89  3.000
 FTU  H4   N1   H3   117.59  3.000
 FTU  H4   N1   C8   119.37  3.000
 FTU  H3   N1   C8   121.83  3.000
 FTU  C4   N    C10  125.41  3.000
 FTU  C10  N    C5   109.04  3.000
 FTU  C4   N    C5   125.54  3.000
 FTU  H5   C4   O    111.65  3.000
 FTU  H5   C4   C3   110.00  3.000
 FTU  O    C4   C3   105.64  3.000
 FTU  H5   C4   N    105.99  3.000
 FTU  C3   C4   N    114.07  3.000
 FTU  O    C4   N    109.59  3.000
 FTU  H6   C3   C2   107.82  3.000
 FTU  H6   C3   O1   111.49  3.000
 FTU  C2   C3   O1   116.89  3.000
 FTU  H6   C3   C4   109.25  3.000
 FTU  O1   C3   C4   109.70  3.000
 FTU  C2   C3   C4   101.06  3.000
 FTU  H7   O1   C3   108.74  3.000
 FTU  H8   C2   C1   111.58  3.000
 FTU  H8   C2   O2   111.61  3.000
 FTU  C1   C2   O2   112.40  3.000
 FTU  H8   C2   C3   112.27  3.000
 FTU  O2   C2   C3   107.78  3.000
 FTU  C1   C2   C3   100.68  3.000
 FTU  H9   O2   C2   108.36  3.000
 FTU  C1   O    C4   110.62  3.000
 FTU  H10  C1   C    108.33  3.000
 FTU  H10  C1   O    108.14  3.000
 FTU  C    C1   O    111.15  3.000
 FTU  H10  C1   C2   110.55  3.000
 FTU  O    C1   C2   105.82  3.000
 FTU  C    C1   C2   112.76  3.000
 FTU  H12  C    H11  106.42  3.000
 FTU  H12  C    O3   111.70  3.000
 FTU  H11  C    O3   111.95  3.000
 FTU  H12  C    C1   110.48  3.000
 FTU  H11  C    C1   107.56  3.000
 FTU  O3   C    C1   108.65  3.000
 FTU  H13  O3   C    108.14  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
 FTU  CONST_01  C10  N    C5   C6     0.00  0.0  0
 FTU  CONST_02  N2   C8   C7   C6   180.00  0.0  0
 FTU  CONST_03  N    C10  C7   C6     0.00  0.0  0
 FTU  CONST_04  N3   C10  C7   C6   180.00  0.0  0
 FTU  CONST_05  C8   C7   C6   C5   180.00  0.0  0
 FTU  CONST_06  C10  C7   C6   C5     0.00  0.0  0
 FTU  CONST_07  C7   C10  N    C5     0.00  0.0  0
 FTU  CONST_08  N3   C10  N    C5   180.00  0.0  0
 FTU  CONST_09  N    C5   C6   C7     0.00  0.0  0
 FTU  CONST_10  C9   N2   C8   C7     0.00  0.0  0
 FTU  CONST_11  C9   N3   C10  C7     0.00  0.0  0
 FTU  CONST_12  N2   C8   C7   C10    0.00  0.0  0
 FTU  CONST_13  N2   C9   N3   C10    0.00  0.0  0
 FTU  CONST_14  C8   C7   C10  N3     0.00  0.0  0
 FTU  CONST_15  C8   N2   C9   N3     0.00  0.0  0
 FTU  CONST_16  N    C10  N3   C9   180.00  0.0  0
 FTU  CONST_17  N    C10  C7   C8   180.00  0.0  0
 FTU  CONST_18  C4   N    C5   C6   180.00  0.0  0
 FTU  CONST_19  C4   N    C10  C7   180.00  0.0  0
 FTU  CONST_20  C4   N    C10  N3     0.00  0.0  0
 FTU  CONST_21  N    C5   C6   F    180.00  0.0  0
 FTU  CONST_22  C8   C7   C6   F      0.00  0.0  0
 FTU  CONST_23  C10  C7   C6   F    180.00  0.0  0
 FTU  CONST_24  N1   C8   C7   C6     0.00  0.0  0
 FTU  CONST_25  N1   C8   C7   C10  180.00  0.0  0
 FTU  CONST_26  N1   C8   N2   C9   180.00  0.0  0
 FTU  CONST_27  H1   C5   C6   C7   180.00  0.0  0
 FTU  CONST_28  H2   C9   N3   C10  180.00  0.0  0
 FTU  CONST_29  H3   N1   C8   C7     0.00  0.0  0
 FTU  CONST_30  H4   N1   C8   C7   180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FTU  chir_01  C4  O   N   C3  negativ
 FTU  chir_02  C3  O1  C4  C2  negativ
 FTU  chir_03  C2  O2  C1  C3  positiv
 FTU  chir_04  C1  O   C2  C   negativ

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
 FTU  plan-1  F    0.020
 FTU  plan-1  C6   0.020
 FTU  plan-1  C5   0.020
 FTU  plan-1  C7   0.020
 FTU  plan-1  C10  0.020
 FTU  plan-1  N3   0.020
 FTU  plan-1  C9   0.020
 FTU  plan-1  N2   0.020
 FTU  plan-1  C8   0.020
 FTU  plan-1  N1   0.020
 FTU  plan-1  N    0.020
 FTU  plan-1  C4   0.020
 FTU  plan-1  H1   0.020
 FTU  plan-1  H2   0.020
 FTU  plan-2  C8   0.020
 FTU  plan-2  N1   0.020
 FTU  plan-2  H3   0.020
 FTU  plan-2  H4   0.020

