# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 11 13:37:07 2020
#
#   Inital geometry file: a 98 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Wed Nov 11 13:37:40 2020
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
F86 F86 '[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' ligand 37 25 . 
2020-11-11 2020-11-11
;
CIF prepared directly in eLBOW
;
#
data_comp_F86
#
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
F86         C8     C   CSP   0     .          0.9790   -1.6860   -1.6460
F86         C5     C   CR5   0     .          2.0660   -0.6570    0.2880
F86         C6     C   CH2   0     .         -2.6820   -0.6040    0.5290
F86         N1     N   N     0     .          2.5670    0.5170   -0.1400
F86         C2     C   CH1   0     .          0.4670   -2.5580    0.6160
F86         N3     N   NS    0     .          1.1070   -1.9740   -2.7370
F86         C4     C   CH1   0     .         -1.4800   -1.2930   -0.1200
F86         O2     O   OH1   0     .          0.9300   -3.7470   -0.0290
F86         N2     N   N     0     .          2.1540    1.4390   -1.1120
F86         O4     O   O2    0     .         -3.0650    0.5250   -0.2590
F86         N4     N   N     0     .          3.9610    2.7980   -0.6410
F86         C7     C   CR15  0     .          2.8680   -1.1530    1.2670
F86         O6     O   OP    -1    .         -3.9700    2.2500    1.5080
F86         C1     C   CT    0     .          0.8130   -1.3140   -0.2310
F86         C10    C   CR15  0     .          3.9160   -0.2520    1.4610
F86         C11    C   CR6   0     .          4.4220    1.9830    0.2940
F86         C12    C   CR16  0     .          2.8500    2.5220   -1.3220
F86         C3     C   CH1   0     .         -1.0760   -2.5450    0.6910
F86         C9     C   CR56  0     .          3.7180    0.7890    0.5750
F86         N5     N   NH2   0     .          5.5750    2.2930    0.9850
F86         O1     O   O2    0     .         -0.3210   -0.4330   -0.0730
F86         O3     O   OH1   0     .         -1.6170   -3.7250    0.0930
F86         O5     O   OP    -1    .         -4.5230    2.5680   -1.0420
F86         P1     P   P     0     .         -4.2980    1.4870    0.1290
F86         H1     H   HCH2  0     .         -3.5140   -1.3040    0.5890
F86         H2     H   HCH2  0     .         -2.4120   -0.2720    1.5320
F86         H3     H   HCH1  0     .          0.8990   -2.4740    1.6130
F86         H4     H   HCH1  0     .         -1.7100   -1.5640   -1.1500
F86         H5     H   HOH1  0     .          0.7390   -4.5590    0.4600
F86         H6     H   HCR5  0     .          2.7210   -2.0810    1.8000
F86         H8     H   HCR5  0     .          4.7270   -0.3500    2.1680
F86         H9     H   HCR6  0     .          2.5140    3.2190   -2.0760
F86         H10    H   HCH1  0     .         -1.4070   -2.4530    1.7250
F86         H11    H   HNH2  0     .          6.0540    3.1130    0.7860
F86         H12    H   HNH2  0     .          5.9080    1.6910    1.6690
F86         H13    H   HOH1  0     .         -1.3940   -4.5410    0.5620
F86         O7     O   O     0     .         -5.5240    0.6750    0.2930
#
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
F86   C6      C4    single        1.508 0.02   1.508
F86   C6      O4    single        1.443 0.011   1.443
F86   O5      P1    deloc         1.533 0.015   1.533
F86   O3      C3    single        1.423 0.028   1.423
F86   C4      O1    single        1.435 0.012   1.435
F86   C4      C3    single        1.526 0.014   1.526
F86   N3      C8    triple        1.138 0.013   1.138
F86   P1      O4    single        1.601 0.01   1.601
F86   P1      O6    deloc         1.533 0.032   1.533
F86   O1      C1    single        1.445 0.028   1.445
F86   C3      C2    single        1.525 0.028   1.525
F86   O2      C2    single        1.422 0.025   1.422
F86   C8      C1    single        1.472 0.014   1.472
F86   C2      C1    single        1.544 0.01   1.544
F86   C1      C5    single        1.507 0.01   1.507
F86   C5      C7    aromatic      1.380 0.01   1.38
F86   C5      N1    aromatic      1.385 0.02   1.385
F86   C7      C10   aromatic      1.405 0.018   1.405
F86   N2      N1    aromatic      1.372 0.021   1.372
F86   N2      C12   aromatic      1.293 0.01   1.293
F86   N1      C9    aromatic      1.386 0.014   1.386
F86   C10     C9    aromatic      1.400 0.016   1.4
F86   C9      C11   aromatic      1.423 0.023   1.423
F86   C12     N4    aromatic      1.342 0.01   1.342
F86   C11     N4    aromatic      1.350 0.013   1.35
F86   C11     N5    single        1.337 0.01   1.337
F86   C6      H1    single        0.970 0.017   1.09
F86   C6      H2    single        0.970 0.017   1.09
F86   C2      H3    single        0.970 0.017   1.09
F86   C4      H4    single        0.970 0.017   1.09
F86   O2      H5    single        0.850 0.017   0.98
F86   C7      H6    single        0.930 0.017   1.08
F86   C10     H8    single        0.930 0.017   1.08
F86   C12     H9    single        0.930 0.017   1.08
F86   C3      H10   single        0.970 0.017   1.09
F86   N5      H11   single        0.860 0.017   1.02
F86   N5      H12   single        0.860 0.017   1.02
F86   O3      H13   single        0.850 0.017   0.98
F86   P1      O7    deloc         1.491 0.017   1.491
#
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
F86   C1      C8      N3          177.87 1.0
F86   C1      C5      C7          125.42 3.0
F86   C7      C5      N1          107.20 1.0
F86   C1      C5      N1          125.46 3.0
F86   H2      C6      H1          109.52 3.0
F86   H2      C6      O4          109.45 3.0
F86   H1      C6      O4          109.48 3.0
F86   H2      C6      C4          109.44 3.0
F86   H1      C6      C4          109.52 3.0
F86   O4      C6      C4          108.83 2.328
F86   C9      N1      N2          124.86 1.0
F86   C9      N1      C5          109.66 1.0
F86   N2      N1      C5          125.46 1.0
F86   H3      C2      C3          123.37 3.0
F86   H3      C2      C1          123.37 3.0
F86   C3      C2      C1          104.10 3.0
F86   H3      C2      O2          123.37 3.0
F86   C1      C2      O2          110.48 3.0
F86   C3      C2      O2          113.27 3.258
F86   H4      C4      O1          127.47 3.0
F86   H4      C4      C3          127.47 3.0
F86   O1      C4      C3          105.07 1.611
F86   H4      C4      C6          127.47 3.0
F86   C3      C4      C6          115.19 1.76
F86   O1      C4      C6          109.41 1.917
F86   H5      O2      C2          113.97 3.0
F86   C12     N2      N1          111.53 1.0
F86   C12     N4      C11         118.27 1.0
F86   H6      C7      C10         125.98 3.0
F86   H6      C7      C5          125.98 3.0
F86   C10     C7      C5          108.04 1.101
F86   O1      C1      C2          104.80 3.0
F86   C2      C1      C5          110.40 3.0
F86   O1      C1      C5          110.43 3.0
F86   C5      C1      C8          110.33 3.0
F86   C2      C1      C8          110.42 3.0
F86   O1      C1      C8          110.34 3.0
F86   H8      C10     C9          126.08 3.0
F86   H8      C10     C7          126.08 3.0
F86   C9      C10     C7          107.84 1.0
F86   N5      C11     C9          120.19 1.0
F86   N5      C11     N4          118.63 1.0
F86   C9      C11     N4          120.19 1.0
F86   H9      C12     N4          115.63 3.0
F86   H9      C12     N2          115.63 3.0
F86   N4      C12     N2          128.74 1.168
F86   H10     C3      O3          124.47 3.0
F86   H10     C3      C4          124.47 3.0
F86   O3      C3      C4          111.06 2.498
F86   H10     C3      C2          124.47 3.0
F86   C4      C3      C2          102.35 2.301
F86   O3      C3      C2          112.38 2.619
F86   C11     C9      C10         136.68 1.0
F86   C11     C9      N1          115.90 1.0
F86   C10     C9      N1          107.41 1.0
F86   H12     N5      H11         119.97 3.0
F86   H12     N5      C11         120.04 3.0
F86   H11     N5      C11         119.99 3.0
F86   C1      O1      C4          105.26 3.0
F86   H13     O3      C3          113.98 3.0
F86   O7      P1      O5          113.32 2.534
F86   O7      P1      O6          113.32 2.534
F86   O5      P1      O6          108.70 2.785
F86   O7      P1      O4          106.57 2.496
F86   O6      P1      O4          106.53 2.58
F86   O5      P1      O4          106.53 2.58
F86   P1      O4      C6          117.05 1.0
#
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
F86 CONST_01   C9      C10     C7      C5            0.00   0.0 0
F86 CONST_02   C12     N2      N1      C5          180.00   0.0 0
F86 CONST_03   C10     C9      N1      C5            0.00   0.0 0
F86 CONST_04   C11     C9      N1      C5          180.00   0.0 0
F86 CONST_05   C10     C7      C5      N1            0.00   0.0 0
F86 CONST_06   N4      C12     N2      N1            0.00   0.0 0
F86 CONST_07   C7      C10     C9      N1            0.00   0.0 0
F86 CONST_08   N4      C11     C9      N1            0.00   0.0 0
F86 CONST_09   C7      C5      N1      N2          180.00   0.0 0
F86 CONST_10   C10     C9      N1      N2          180.00   0.0 0
F86 CONST_11   C11     C9      N1      N2            0.00   0.0 0
F86 CONST_12   C11     N4      C12     N2            0.00   0.0 0
F86 CONST_13   C10     C9      C11     N4          180.00   0.0 0
F86 CONST_14   C9      N1      C5      C7            0.00   0.0 0
F86 CONST_15   C11     C9      C10     C7          180.00   0.0 0
F86 CONST_16   C9      N1      N2      C12           0.00   0.0 0
F86 CONST_17   C9      C11     N4      C12           0.00   0.0 0
F86 CONST_18   C1      C5      N1      N2            0.00   0.0 0
F86 CONST_19   C10     C7      C5      C1          180.00   0.0 0
F86 CONST_20   C9      N1      C5      C1          180.00   0.0 0
F86 CONST_21   N5      C11     C9      N1          180.00   0.0 0
F86 CONST_22   N5      C11     C9      C10           0.00   0.0 0
F86 CONST_23   N5      C11     N4      C12         180.00   0.0 0
F86 CONST_24   H8      C10     C7      C5          180.00   0.0 0
F86 CONST_25   H6      C7      C5      N1          180.00   0.0 0
F86 CONST_26   H9      C12     N2      N1          180.00   0.0 0
F86 CONST_27   H11     N5      C11     N4            0.00   0.0 0
F86 CONST_28   H12     N5      C11     N4          180.00   0.0 0
F86   Var_01   O5      P1      O4      C6         -174.98  30.0 3
F86   Var_02   H1      C6      O4      P1           60.00  30.0 1
#
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
F86 plan-1    C5  0.020
F86 plan-1    N1  0.020
F86 plan-1    N2  0.020
F86 plan-1    N4  0.020
F86 plan-1    C7  0.020
F86 plan-1    C1  0.020
F86 plan-1    C10 0.020
F86 plan-1    C11 0.020
F86 plan-1    C12 0.020
F86 plan-1    C9  0.020
F86 plan-1    N5  0.020
F86 plan-1    H6  0.020
F86 plan-1    H8  0.020
F86 plan-1    H9  0.020
F86 plan-2    C11 0.020
F86 plan-2    N5  0.020
F86 plan-2    H11 0.020
F86 plan-2    H12 0.020
#
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
F86 chir_01   C2      C3      O2      C1    negativ
F86 chir_02   C4      O1      C6      C3    positiv
F86 chir_03   C1      O1      C2      C5    positiv
F86 chir_04   C3      O3      C2      C4    negativ
#
