# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 09:40:10 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CC(=O)N[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O
#
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
 FUH  FUH  '[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate'  ligand  72  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FUH
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
 FUH  O1   O  O      0  -0.489   1.2092   1.5217   1.9021
 FUH  C1   C  C      0   0.574   2.0100   2.2265   1.3056
 FUH  C2   C  CH2    0  -0.589   2.5661   3.4951   1.9221
 FUH  C3   C  CH1    0   0.057   1.5132   4.2891   2.6740
 FUH  O2   O  OH1    0  -0.658   0.5486   4.7008   1.7203
 FUH  C4   C  CH3    0  -0.687   2.1259   5.4802   3.3938
 FUH  N1   N  NH1    0  -0.641   2.4758   1.9464   0.0767
 FUH  C5   C  CH1    0  -0.142   2.1995   0.7249  -0.6372
 FUH  C6   C  CH1    0   0.002   2.0468   1.0093  -2.1299
 FUH  O3   O  OH1    0  -0.676   3.2130   1.6792  -2.5619
 FUH  C7   C  CH1    0   0.030   1.7995  -0.2936  -2.8867
 FUH  C8   C  CH3    0  -0.708   1.7582  -0.1042  -4.3893
 FUH  O4   O  O2     0  -0.497   2.8104  -1.2543  -2.6056
 FUH  C9   C  CH1    0   0.025   3.3073  -0.3178  -0.4364
 FUH  O5   O  OH1    0  -0.699   3.5801  -0.5897   0.9039
 FUH  C10  C  CH1    0   0.235   2.9730  -1.5731  -1.2612
 FUH  O6   O  O2     0  -0.625   1.7912  -2.1882  -0.8091
 FUH  P1   P  P      0   1.364   1.8112  -3.2830   0.4226
 FUH  O7   O  OP    -1  -0.791   1.9201  -2.5265   1.7204
 FUH  O8   O  O      0  -0.784   2.7945  -4.3639   0.1054
 FUH  O9   O  O2     0  -0.734   0.2898  -3.8002   0.1638
 FUH  P2   P  P      0   1.374  -0.6574  -4.5381   1.3000
 FUH  O10  O  O      0  -0.792   0.2120  -5.2096   2.3115
 FUH  O11  O  OP    -1  -0.794  -1.6989  -5.2793   0.5234
 FUH  O12  O  O2     0  -0.619  -1.3300  -3.2523   2.0488
 FUH  C11  C  CH2    0  -0.158  -2.4552  -2.6099   1.4811
 FUH  C12  C  CH1    0   0.020  -2.5302  -1.1840   1.9699
 FUH  C13  C  CH1    0   0.017  -3.9006  -0.5464   1.7407
 FUH  O13  O  OH1    0  -0.670  -4.7227  -0.8281   2.8463
 FUH  C14  C  CH2    0  -0.557  -3.5457   0.9280   1.5634
 FUH  C15  C  CH1    0   0.228  -2.0747   0.9244   1.1316
 FUH  O14  O  O2     0  -0.466  -1.5903  -0.3735   1.2891
 FUH  N2   N  NR6    0  -0.569  -1.8349   1.3830  -0.2406
 FUH  C16  C  CR16   0   0.059  -1.0771   2.5051  -0.4432
 FUH  C17  C  CR6    0  -0.210  -0.8188   3.0397  -1.6515
 FUH  C18  C  CH3    0  -0.716   0.0344   4.2519  -1.8396
 FUH  C19  C  CR6    0   0.548  -1.3517   2.3679  -2.8168
 FUH  O15  O  O      0  -0.458  -1.1743   2.7157  -3.9717
 FUH  N3   N  NR16   0  -0.731  -2.0922   1.2355  -2.5308
 FUH  C20  C  CR6    0   0.737  -2.3971   0.7105  -1.2993
 FUH  O16  O  O      0  -0.472  -3.1086  -0.2647  -1.1818
 FUH  H1   H  HCH2   0   0.272   3.3520   3.2007   2.6236
 FUH  H2   H  HCH2   0   0.248   3.0446   4.1294   1.1710
 FUH  H3   H  HCH1   0   0.208   1.0515   3.6293   3.4179
 FUH  H4   H  HOH1   0   0.452  -0.1790   5.1252   2.1855
 FUH  H5   H  HCH3   0   0.228   2.8412   5.1508   4.1484
 FUH  H6   H  HCH3   0   0.224   2.6470   6.1403   2.6978
 FUH  H7   H  HCH3   0   0.235   1.3585   6.0641   3.9056
 FUH  H8   H  HNH1   0   0.388   3.1572   2.5666  -0.3319
 FUH  H9   H  HCH1   0   0.286   1.2532   0.3260  -0.2604
 FUH  H10  H  HCH1   0   0.237   1.1664   1.6462  -2.2650
 FUH  H11  H  HOH1   0   0.460   3.0285   2.1309  -3.3901
 FUH  H12  H  HCH1   0   0.216   0.8202  -0.6710  -2.5628
 FUH  H13  H  HCH3   0   0.250   1.4797  -1.0317  -4.8890
 FUH  H14  H  HCH3   0   0.232   1.0131   0.6475  -4.6534
 FUH  H15  H  HCH3   0   0.231   2.7220   0.2145  -4.7876
 FUH  H16  H  HCH1   0   0.222   4.2359   0.0849  -0.8567
 FUH  H17  H  HOH1   0   0.452   2.8653  -1.1407   1.2965
 FUH  H18  H  HCH1   0   0.236   3.8136  -2.2759  -1.2157
 FUH  H21  H  HCH2   0   0.217  -2.4286  -2.6063   0.3878
 FUH  H22  H  HCH2   0   0.211  -3.3716  -3.1264   1.7875
 FUH  H23  H  HCH1   0   0.218  -2.3288  -1.1617   3.0522
 FUH  H24  H  HCH1   0   0.231  -4.3466  -0.9365   0.8213
 FUH  H25  H  HOH1   0   0.456  -5.6306  -0.6232   2.6057
 FUH  H26  H  HCH2   0   0.270  -4.1929   1.4556   0.8640
 FUH  H27  H  HCH2   0   0.263  -3.6256   1.4340   2.5272
 FUH  H28  H  HCH1   0   0.246  -1.4966   1.6169   1.7464
 FUH  H29  H  HCR6   0   0.318  -0.6821   2.9621   0.4542
 FUH  H30  H  HCH3   0   0.235   0.9222   4.0217  -2.4324
 FUH  H31  H  HCH3   0   0.245  -0.5033   5.0444  -2.3611
 FUH  H32  H  HCH3   0   0.255   0.3702   4.6381  -0.8796
 FUH  H33  H  HNR6   0   0.423  -2.4908   0.7408  -3.3193

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
 FUH  O15  C19  double  1.219  0.020  1.219
 FUH  N3   C19  single  1.383  0.020  1.383
 FUH  N3   C20  single  1.373  0.020  1.373
 FUH  C19  C17  single  1.447  0.020  1.447
 FUH  O16  C20  double  1.213  0.020  1.213
 FUH  C20  N2   single  1.374  0.020  1.374
 FUH  C17  C18  single  1.494  0.020  1.494
 FUH  C17  C16  double  1.346  0.020  1.346
 FUH  N2   C16  single  1.369  0.020  1.369
 FUH  N2   C15  single  1.467  0.020  1.467
 FUH  C15  O14  single  1.394  0.020  1.394
 FUH  C15  C14  single  1.533  0.020  1.533
 FUH  O8   P1   deloc   1.495  0.020  1.495
 FUH  O14  C12  single  1.416  0.020  1.416
 FUH  C14  C13  single  1.527  0.020  1.527
 FUH  P1   O7   deloc   1.506  0.020  1.506
 FUH  P1   O9   single  1.628  0.020  1.628
 FUH  P1   O6   single  1.648  0.020  1.648
 FUH  O9   P2   single  1.653  0.020  1.653
 FUH  C12  C13  single  1.529  0.020  1.529
 FUH  C12  C11  single  1.509  0.020  1.509
 FUH  C13  O13  single  1.406  0.020  1.406
 FUH  O12  C11  single  1.415  0.020  1.415
 FUH  O12  P2   single  1.633  0.020  1.633
 FUH  O1   C1   double  1.222  0.020  1.222
 FUH  O6   C10  single  1.407  0.020  1.407
 FUH  P2   O10  deloc   1.493  0.020  1.493
 FUH  P2   O11  deloc   1.496  0.020  1.496
 FUH  C3   C4   single  1.521  0.020  1.521
 FUH  C3   O2   single  1.418  0.020  1.418
 FUH  C3   C2   single  1.518  0.020  1.518
 FUH  O5   C9   single  1.395  0.020  1.395
 FUH  C1   C2   single  1.516  0.020  1.516
 FUH  C1   N1   single  1.344  0.020  1.344
 FUH  C10  C9   single  1.539  0.020  1.539
 FUH  C10  O4   single  1.391  0.020  1.391
 FUH  C5   C9   single  1.534  0.020  1.534
 FUH  C5   N1   single  1.442  0.020  1.442
 FUH  C5   C6   single  1.527  0.020  1.527
 FUH  C7   O4   single  1.423  0.020  1.423
 FUH  C7   C6   single  1.527  0.020  1.527
 FUH  C7   C8   single  1.515  0.020  1.515
 FUH  C6   O3   single  1.412  0.020  1.412
 FUH  C2   H1   single  0.970  0.020  1.090
 FUH  C2   H2   single  0.970  0.020  1.090
 FUH  C3   H3   single  0.970  0.020  1.090
 FUH  O2   H4   single  0.850  0.020  0.980
 FUH  C4   H5   single  0.970  0.020  1.090
 FUH  C4   H6   single  0.970  0.020  1.090
 FUH  C4   H7   single  0.970  0.020  1.090
 FUH  N1   H8   single  0.860  0.020  1.020
 FUH  C5   H9   single  0.970  0.020  1.090
 FUH  C6   H10  single  0.970  0.020  1.090
 FUH  O3   H11  single  0.850  0.020  0.980
 FUH  C7   H12  single  0.970  0.020  1.090
 FUH  C8   H13  single  0.970  0.020  1.090
 FUH  C8   H14  single  0.970  0.020  1.090
 FUH  C8   H15  single  0.970  0.020  1.090
 FUH  C9   H16  single  0.970  0.020  1.090
 FUH  O5   H17  single  0.850  0.020  0.980
 FUH  C10  H18  single  0.970  0.020  1.090
 FUH  C11  H21  single  0.970  0.020  1.090
 FUH  C11  H22  single  0.970  0.020  1.090
 FUH  C12  H23  single  0.970  0.020  1.090
 FUH  C13  H24  single  0.970  0.020  1.090
 FUH  O13  H25  single  0.850  0.020  0.980
 FUH  C14  H26  single  0.970  0.020  1.090
 FUH  C14  H27  single  0.970  0.020  1.090
 FUH  C15  H28  single  0.970  0.020  1.090
 FUH  C16  H29  single  0.930  0.020  1.080
 FUH  C18  H30  single  0.970  0.020  1.090
 FUH  C18  H31  single  0.970  0.020  1.090
 FUH  C18  H32  single  0.970  0.020  1.090
 FUH  N3   H33  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
 FUH  N1   C1   C2   114.78  3.000
 FUH  N1   C1   O1   123.59  3.000
 FUH  C2   C1   O1   121.63  3.000
 FUH  H2   C2   H1   106.39  3.000
 FUH  H2   C2   C3   109.90  3.000
 FUH  H1   C2   C3   108.75  3.000
 FUH  H2   C2   C1   111.51  3.000
 FUH  H1   C2   C1   107.40  3.000
 FUH  C3   C2   C1   112.63  3.000
 FUH  H3   C3   C4   108.66  3.000
 FUH  H3   C3   O2   110.17  3.000
 FUH  C4   C3   O2   111.42  3.000
 FUH  H3   C3   C2   108.26  3.000
 FUH  O2   C3   C2   106.89  3.000
 FUH  C4   C3   C2   111.39  3.000
 FUH  H4   O2   C3   108.50  3.000
 FUH  H7   C4   H6   108.12  3.000
 FUH  H7   C4   H5   107.35  3.000
 FUH  H6   C4   H5   108.10  3.000
 FUH  H7   C4   C3   110.95  3.000
 FUH  H6   C4   C3   111.36  3.000
 FUH  H5   C4   C3   110.81  3.000
 FUH  H8   N1   C5   116.76  3.000
 FUH  H8   N1   C1   118.48  3.000
 FUH  C5   N1   C1   124.27  3.000
 FUH  H9   C5   C9   109.38  3.000
 FUH  H9   C5   C6   108.55  3.000
 FUH  C9   C5   C6   109.06  3.000
 FUH  H9   C5   N1   107.71  3.000
 FUH  C6   C5   N1   110.20  3.000
 FUH  C9   C5   N1   111.88  3.000
 FUH  H10  C6   C7   107.75  3.000
 FUH  H10  C6   O3   110.51  3.000
 FUH  C7   C6   O3   112.76  3.000
 FUH  H10  C6   C5   108.02  3.000
 FUH  O3   C6   C5   107.74  3.000
 FUH  C7   C6   C5   109.98  3.000
 FUH  H11  O3   C6   109.14  3.000
 FUH  H12  C7   O4   110.07  3.000
 FUH  H12  C7   C8   108.13  3.000
 FUH  O4   C7   C8   107.45  3.000
 FUH  H12  C7   C6   106.95  3.000
 FUH  C8   C7   C6   112.91  3.000
 FUH  O4   C7   C6   111.29  3.000
 FUH  H15  C8   H14  108.29  3.000
 FUH  H15  C8   H13  107.88  3.000
 FUH  H14  C8   H13  107.51  3.000
 FUH  H15  C8   C7   112.01  3.000
 FUH  H14  C8   C7   110.17  3.000
 FUH  H13  C8   C7   110.82  3.000
 FUH  C10  O4   C7   115.39  3.000
 FUH  H16  C9   C10  106.16  3.000
 FUH  H16  C9   O5   105.93  3.000
 FUH  C10  C9   O5   113.49  3.000
 FUH  H16  C9   C5   108.18  3.000
 FUH  C10  C9   C5   109.11  3.000
 FUH  O5   C9   C5   113.54  3.000
 FUH  H17  O5   C9   110.52  3.000
 FUH  H18  C10  O6   110.51  3.000
 FUH  H18  C10  C9   109.52  3.000
 FUH  O6   C10  C9   111.53  3.000
 FUH  H18  C10  O4   106.05  3.000
 FUH  C9   C10  O4   110.88  3.000
 FUH  O6   C10  O4   108.21  3.000
 FUH  P1   O6   C10  121.36  3.000
 FUH  O9   P1   O8   110.57  3.000
 FUH  O9   P1   O7   111.36  3.000
 FUH  O8   P1   O7   119.89  3.000
 FUH  O9   P1   O6    94.64  3.000
 FUH  O7   P1   O6   108.13  3.000
 FUH  O8   P1   O6   109.25  3.000
 FUH  P2   O9   P1   124.62  3.000
 FUH  O12  P2   O11  109.97  3.000
 FUH  O11  P2   O10  122.29  3.000
 FUH  O12  P2   O10  106.46  3.000
 FUH  O11  P2   O9   105.27  3.000
 FUH  O10  P2   O9   109.43  3.000
 FUH  O12  P2   O9   101.52  3.000
 FUH  C11  O12  P2   120.08  3.000
 FUH  H22  C11  H21  107.55  3.000
 FUH  H22  C11  C12  108.26  3.000
 FUH  H21  C11  C12  108.78  3.000
 FUH  H22  C11  O12  109.81  3.000
 FUH  H21  C11  O12  112.54  3.000
 FUH  C12  C11  O12  109.79  3.000
 FUH  H23  C12  O14  109.85  3.000
 FUH  H23  C12  C13  107.63  3.000
 FUH  O14  C12  C13  106.51  3.000
 FUH  H23  C12  C11  109.17  3.000
 FUH  C13  C12  C11  112.96  3.000
 FUH  O14  C12  C11  110.62  3.000
 FUH  H24  C13  C14  109.98  3.000
 FUH  H24  C13  O13  110.55  3.000
 FUH  C14  C13  O13  114.88  3.000
 FUH  H24  C13  C12  110.05  3.000
 FUH  O13  C13  C12  108.81  3.000
 FUH  C14  C13  C12  102.23  3.000
 FUH  H25  O13  C13  108.21  3.000
 FUH  H27  C14  H26  107.39  3.000
 FUH  H27  C14  C15  108.66  3.000
 FUH  H26  C14  C15  112.98  3.000
 FUH  H27  C14  C13  109.16  3.000
 FUH  H26  C14  C13  113.84  3.000
 FUH  C15  C14  C13  104.69  3.000
 FUH  H28  C15  N2   104.00  3.000
 FUH  H28  C15  O14  110.05  3.000
 FUH  N2   C15  O14  109.87  3.000
 FUH  H28  C15  C14  110.37  3.000
 FUH  O14  C15  C14  107.68  3.000
 FUH  N2   C15  C14  114.82  3.000
 FUH  C15  O14  C12  110.90  3.000
 FUH  C20  N2   C16  120.89  3.000
 FUH  C16  N2   C15  119.03  3.000
 FUH  C20  N2   C15  120.06  3.000
 FUH  H29  C16  C17  120.45  3.000
 FUH  H29  C16  N2   115.19  3.000
 FUH  C17  C16  N2   124.36  3.000
 FUH  C19  C17  C18  119.06  3.000
 FUH  C18  C17  C16  123.00  3.000
 FUH  C19  C17  C16  117.89  3.000
 FUH  H32  C18  H31  108.43  3.000
 FUH  H32  C18  H30  107.63  3.000
 FUH  H31  C18  H30  107.12  3.000
 FUH  H32  C18  C17  110.68  3.000
 FUH  H31  C18  C17  111.60  3.000
 FUH  H30  C18  C17  111.20  3.000
 FUH  N3   C19  O15  120.49  3.000
 FUH  N3   C19  C17  114.26  3.000
 FUH  O15  C19  C17  125.24  3.000
 FUH  H33  N3   C20  115.10  3.000
 FUH  H33  N3   C19  116.73  3.000
 FUH  C20  N3   C19  128.13  3.000
 FUH  O16  C20  N3   121.65  3.000
 FUH  O16  C20  N2   123.96  3.000
 FUH  N3   C20  N2   114.39  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
 FUH  CONST_01  N3   C20  N2   C15   180.00   0.0  0
 FUH  CONST_02  C19  N3   C20  N2      0.00   0.0  0
 FUH  CONST_03  N3   C20  N2   C16     0.00   0.0  0
 FUH  CONST_04  C20  N3   C19  C17     0.00   0.0  0
 FUH  CONST_05  O16  C20  N2   C15     0.00   0.0  0
 FUH  CONST_06  O16  C20  N2   C16   180.00   0.0  0
 FUH  CONST_07  O16  C20  N3   C19   180.00   0.0  0
 FUH  CONST_08  C20  N3   C19  O15   180.00   0.0  0
 FUH  CONST_09  H33  N3   C20  N2    180.00   0.0  0
 FUH  CONST_10  C5   N1   C1   O1      0.00   0.0  0
 FUH  CONST_11  C5   N1   C1   C2    180.00   0.0  0
 FUH  CONST_12  H8   N1   C1   O1    180.00   0.0  0
 FUH  Var_01    H30  C18  C17  C16   117.62  30.0  3
 FUH  Var_02    O8   P1   O6   C10   -53.81  30.0  2
 FUH  Var_03    C12  C11  O12  P2   -155.90  30.0  3
 FUH  Var_04    C3   C2   C1   O1    -40.65  30.0  3
 FUH  Var_05    O12  P2   O9   P1     86.34  30.0  3

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
 FUH  chir_01  C3   C4   O2   C2   negativ
 FUH  chir_02  C5   N1   C9   C6   positiv
 FUH  chir_03  C6   O3   C7   C5   negativ
 FUH  chir_04  C7   O4   C6   C8   negativ
 FUH  chir_05  C9   O5   C10  C5   negativ
 FUH  chir_06  C10  O6   O4   C9   negativ
 FUH  chir_09  C12  O14  C13  C11  negativ
 FUH  chir_10  C13  O13  C12  C14  positiv
 FUH  chir_11  C15  O14  N2   C14  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
 FUH  plan-1  O1   0.020
 FUH  plan-1  C1   0.020
 FUH  plan-1  C2   0.020
 FUH  plan-1  N1   0.020
 FUH  plan-1  C5   0.020
 FUH  plan-1  H8   0.020
 FUH  plan-2  C15  0.020
 FUH  plan-2  N2   0.020
 FUH  plan-2  C16  0.020
 FUH  plan-2  C17  0.020
 FUH  plan-2  C18  0.020
 FUH  plan-2  C19  0.020
 FUH  plan-2  O15  0.020
 FUH  plan-2  N3   0.020
 FUH  plan-2  C20  0.020
 FUH  plan-2  O16  0.020
 FUH  plan-2  H29  0.020
 FUH  plan-2  H33  0.020

