# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 00:24:32 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: "(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@@H](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
 8UZ  8UZ  "TC007"
  ligand  70  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8UZ
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
 8UZ  O3   O  O2    0  -0.522   1.2426  -0.9853  -0.8375
 8UZ  C4   C  CH1   0  -0.095  -1.9517  -2.7512   0.0435
 8UZ  C5   C  CH2   0  -0.471  -1.4976  -4.1579  -0.3383
 8UZ  O4   O  O2    0  -0.479   1.4524   0.9036   0.3818
 8UZ  C6   C  CH1   0  -0.140  -0.0288  -4.4006  -0.0065
 8UZ  N1   N  NH2   0  -0.824  -3.3463  -2.5753  -0.3279
 8UZ  C7   C  CH1   0   0.083   0.8389  -3.3386  -0.6769
 8UZ  C8   C  CH1   0   0.010   0.3935  -1.9499  -0.2492
 8UZ  N2   N  NH2   0  -0.804   0.4953  -5.7048  -0.3809
 8UZ  C9   C  CH1   0   0.289   2.0915  -0.2806   0.0017
 8UZ  C10  C  CH1   0  -0.012   2.2281   1.7024   1.2484
 8UZ  O6   O  OH1   0  -0.666   4.3239   2.9279   1.3697
 8UZ  C11  C  CH2   0  -0.189   1.3620   2.8486   1.7437
 8UZ  C12  C  CH1   0   0.042   3.4907   2.1810   0.5160
 8UZ  N3   N  NH2   0  -0.785   5.4581   1.3927  -0.7144
 8UZ  C13  C  CH1   0  -0.153   4.2799   0.9701   0.0198
 8UZ  O7   O  OH1   0  -0.684   4.0996  -1.1457  -1.0436
 8UZ  C14  C  CH1   0   0.013   3.3691   0.0262  -0.7730
 8UZ  O8   O  OH1   0  -0.688  -1.1500   3.7753  -0.9066
 8UZ  C15  C  CH1   0  -0.159  -1.8369   1.5802  -1.6455
 8UZ  N4   N  NH2   0  -0.816  -0.6491   1.5010  -2.4710
 8UZ  O9   O  OH1   0  -0.675  -2.3877   3.3057   1.6482
 8UZ  C17  C  CH1   0   0.020  -2.7475   2.6346   0.4518
 8UZ  C1   C  CH1   0   0.023  -3.2773   1.2500   0.8323
 8UZ  C    C  CH2   0  -0.305  -4.5888   1.3000   1.5949
 8UZ  N    N  NH2   0  -0.789  -4.9899  -0.0353   2.0109
 8UZ  C16  C  CH1   0   0.009  -1.5439   2.4955  -0.4642
 8UZ  C2   C  CH1   0   0.259  -2.3739   0.2465  -1.1238
 8UZ  O    O  O2    0  -0.498  -3.5067   0.4842  -0.3379
 8UZ  O1   O  O2    0  -0.506  -1.3821  -0.3985  -0.3842
 8UZ  C3   C  CH1   0   0.068  -1.0600  -1.7330  -0.6785
 8UZ  O2   O  OH1   0  -0.680   2.1933  -3.5181  -0.3464
 8UZ  H1   H  HCH1  0   0.206  -1.7877  -2.6236   1.1265
 8UZ  H2   H  HCH2  0   0.247  -2.1130  -4.8944   0.1856
 8UZ  H3   H  HCH2  0   0.226  -1.6647  -4.3095  -1.4113
 8UZ  H4   H  HCH1  0   0.239   0.1056  -4.3026   1.0771
 8UZ  H5   H  HNH2  0   0.344  -3.8778  -3.3692   0.0085
 8UZ  H6   H  HNH2  0   0.357  -3.7394  -1.7656   0.1393
 8UZ  H8   H  HCH1  0   0.197   0.6985  -3.4225  -1.7690
 8UZ  H9   H  HCH1  0   0.232   0.4507  -1.8780   0.8465
 8UZ  H10  H  HNH2  0   0.360   0.1231  -6.4218   0.2281
 8UZ  H11  H  HNH2  0   0.348   0.1981  -5.9432  -1.3205
 8UZ  H13  H  HCH1  0   0.206   2.3451  -0.8741   0.8994
 8UZ  H14  H  HOH1  0   0.444  -0.5176   2.6803   2.2721
 8UZ  H15  H  HCH1  0   0.207   2.5511   1.1110   2.1229
 8UZ  H16  H  HOH1  0   0.455   4.0329   3.8434   1.3655
 8UZ  H17  H  HCH2  0   0.215   0.9635   3.3983   0.8831
 8UZ  H18  H  HCH2  0   0.209   2.0011   3.5475   2.2945
 8UZ  H19  H  HCH1  0   0.211   3.1766   2.7777  -0.3549
 8UZ  H20  H  HNH2  0   0.348   5.9797   0.5770  -1.0101
 8UZ  H21  H  HNH2  0   0.336   5.1767   1.8648  -1.5670
 8UZ  H23  H  HCH1  0   0.230   4.6230   0.4220   0.9081
 8UZ  H24  H  HOH1  0   0.448   3.4877  -1.8751  -1.2061
 8UZ  H25  H  HCH1  0   0.198   3.0735   0.5362  -1.7063
 8UZ  H26  H  HOH1  0   0.443  -0.5403   3.6176  -1.6408
 8UZ  H28  H  HNH2  0   0.358   0.0574   0.9450  -2.0037
 8UZ  H29  H  HNH2  0   0.356  -0.8541   1.0502  -3.3532
 8UZ  H31  H  HOH1  0   0.464  -2.2309   4.2331   1.4410
 8UZ  H32  H  HCH1  0   0.223  -3.5407   3.1866  -0.0738
 8UZ  H33  H  HCH1  0   0.217  -2.5268   0.7580   1.4686
 8UZ  H34  H  HCH2  0   0.212  -4.4786   2.0059   2.4265
 8UZ  H35  H  HCH2  0   0.221  -5.3627   1.7097   0.9395
 8UZ  H36  H  HNH2  0   0.340  -4.3788  -0.3545   2.7526
 8UZ  H37  H  HNH2  0   0.351  -5.9149   0.0077   2.4194
 8UZ  H39  H  HCH1  0   0.234  -0.7398   2.0293   0.1175
 8UZ  H40  H  HCH1  0   0.235  -2.7111  -0.3791  -1.9585
 8UZ  H41  H  HCH1  0   0.212  -1.1496  -1.9077  -1.7620
 8UZ  H42  H  HOH1  0   0.447   2.3320  -4.4773  -0.3609
 8UZ  O5   O  OH1   0  -0.695   0.3417   2.3795   2.5935
 8UZ  H27  H  HCH1  0   0.240  -2.6337   2.0309  -2.2484

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
 8UZ  N    C    single  1.455  0.020  1.455
 8UZ  O8   C16  single  1.410  0.020  1.410
 8UZ  C17  O9   single  1.418  0.020  1.418
 8UZ  C17  C16  single  1.519  0.020  1.519
 8UZ  C17  C1   single  1.530  0.020  1.530
 8UZ  C    C1   single  1.518  0.020  1.518
 8UZ  C15  C16  single  1.523  0.020  1.523
 8UZ  C15  N4   single  1.449  0.020  1.449
 8UZ  C15  C2   single  1.529  0.020  1.529
 8UZ  C1   O    single  1.417  0.020  1.417
 8UZ  O    C2   single  1.399  0.020  1.399
 8UZ  C2   O1   single  1.395  0.020  1.395
 8UZ  O1   C3   single  1.404  0.020  1.404
 8UZ  N1   C4   single  1.454  0.020  1.454
 8UZ  C3   C4   single  1.534  0.020  1.534
 8UZ  C3   C8   single  1.531  0.020  1.531
 8UZ  O5   C11  single  1.408  0.020  1.408
 8UZ  C9   O3   single  1.386  0.020  1.386
 8UZ  C9   O4   single  1.398  0.020  1.398
 8UZ  C9   C14  single  1.525  0.020  1.525
 8UZ  C10  C11  single  1.520  0.020  1.520
 8UZ  C10  O4   single  1.411  0.020  1.411
 8UZ  C10  C12  single  1.536  0.020  1.536
 8UZ  O7   C14  single  1.407  0.020  1.407
 8UZ  O3   C8   single  1.413  0.020  1.413
 8UZ  C4   C5   single  1.527  0.020  1.527
 8UZ  C13  C14  single  1.533  0.020  1.533
 8UZ  C13  N3   single  1.451  0.020  1.451
 8UZ  C13  C12  single  1.528  0.020  1.528
 8UZ  O6   C12  single  1.407  0.020  1.407
 8UZ  C5   C6   single  1.525  0.020  1.525
 8UZ  C8   C7   single  1.520  0.020  1.520
 8UZ  C7   C6   single  1.526  0.020  1.526
 8UZ  C7   O2   single  1.406  0.020  1.406
 8UZ  C6   N2   single  1.455  0.020  1.455
 8UZ  C4   H1   single  0.970  0.020  1.090
 8UZ  C5   H2   single  0.970  0.020  1.090
 8UZ  C5   H3   single  0.970  0.020  1.090
 8UZ  C6   H4   single  0.970  0.020  1.090
 8UZ  N1   H5   single  0.890  0.020  1.040
 8UZ  N1   H6   single  0.890  0.020  1.040
 8UZ  C7   H8   single  0.970  0.020  1.090
 8UZ  C8   H9   single  0.970  0.020  1.090
 8UZ  N2   H10  single  0.890  0.020  1.040
 8UZ  N2   H11  single  0.890  0.020  1.040
 8UZ  C9   H13  single  0.970  0.020  1.090
 8UZ  O5   H14  single  0.850  0.020  0.980
 8UZ  C10  H15  single  0.970  0.020  1.090
 8UZ  O6   H16  single  0.850  0.020  0.980
 8UZ  C11  H17  single  0.970  0.020  1.090
 8UZ  C11  H18  single  0.970  0.020  1.090
 8UZ  C12  H19  single  0.970  0.020  1.090
 8UZ  N3   H20  single  0.890  0.020  1.040
 8UZ  N3   H21  single  0.890  0.020  1.040
 8UZ  C13  H23  single  0.970  0.020  1.090
 8UZ  O7   H24  single  0.850  0.020  0.980
 8UZ  C14  H25  single  0.970  0.020  1.090
 8UZ  O8   H26  single  0.850  0.020  0.980
 8UZ  C15  H27  single  0.970  0.020  1.090
 8UZ  N4   H28  single  0.890  0.020  1.040
 8UZ  N4   H29  single  0.890  0.020  1.040
 8UZ  O9   H31  single  0.850  0.020  0.980
 8UZ  C17  H32  single  0.970  0.020  1.090
 8UZ  C1   H33  single  0.970  0.020  1.090
 8UZ  C    H34  single  0.970  0.020  1.090
 8UZ  C    H35  single  0.970  0.020  1.090
 8UZ  N    H36  single  0.890  0.020  1.040
 8UZ  N    H37  single  0.890  0.020  1.040
 8UZ  C16  H39  single  0.970  0.020  1.090
 8UZ  C2   H40  single  0.970  0.020  1.090
 8UZ  C3   H41  single  0.970  0.020  1.090
 8UZ  O2   H42  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
 8UZ  C9   O3   C8   117.57  3.000
 8UZ  H1   C4   C3   107.39  3.000
 8UZ  H1   C4   N1   112.31  3.000
 8UZ  C3   C4   N1   110.92  3.000
 8UZ  H1   C4   C5   107.94  3.000
 8UZ  C3   C4   C5   108.72  3.000
 8UZ  N1   C4   C5   109.45  3.000
 8UZ  H3   C5   H2   106.86  3.000
 8UZ  H3   C5   C6   109.73  3.000
 8UZ  H2   C5   C6   109.30  3.000
 8UZ  H3   C5   C4   109.07  3.000
 8UZ  H2   C5   C4   109.48  3.000
 8UZ  C6   C5   C4   112.25  3.000
 8UZ  C10  O4   C9   113.28  3.000
 8UZ  H4   C6   N2   106.88  3.000
 8UZ  H4   C6   C7   107.59  3.000
 8UZ  N2   C6   C7   107.82  3.000
 8UZ  H4   C6   C5   108.59  3.000
 8UZ  N2   C6   C5   115.70  3.000
 8UZ  C7   C6   C5   109.95  3.000
 8UZ  H6   N1   H5   105.62  3.000
 8UZ  H6   N1   C4   110.53  3.000
 8UZ  H5   N1   C4   108.88  3.000
 8UZ  H8   C7   O2   110.20  3.000
 8UZ  H8   C7   C8   108.09  3.000
 8UZ  O2   C7   C8   109.44  3.000
 8UZ  H8   C7   C6   108.01  3.000
 8UZ  O2   C7   C6   110.83  3.000
 8UZ  C8   C7   C6   110.21  3.000
 8UZ  H9   C8   C3   108.63  3.000
 8UZ  H9   C8   C7   108.96  3.000
 8UZ  C3   C8   C7   109.19  3.000
 8UZ  H9   C8   O3   109.81  3.000
 8UZ  C7   C8   O3   109.29  3.000
 8UZ  C3   C8   O3   110.91  3.000
 8UZ  H11  N2   H10  106.47  3.000
 8UZ  H11  N2   C6   110.10  3.000
 8UZ  H10  N2   C6   110.37  3.000
 8UZ  H13  C9   C14  109.16  3.000
 8UZ  H13  C9   O4   109.80  3.000
 8UZ  C14  C9   O4   110.53  3.000
 8UZ  H13  C9   O3   111.04  3.000
 8UZ  C14  C9   O3   107.92  3.000
 8UZ  O4   C9   O3   108.37  3.000
 8UZ  H15  C10  C12  107.70  3.000
 8UZ  H15  C10  C11  108.22  3.000
 8UZ  C12  C10  C11  112.89  3.000
 8UZ  H15  C10  O4   110.13  3.000
 8UZ  C12  C10  O4   109.60  3.000
 8UZ  C11  C10  O4   108.30  3.000
 8UZ  H16  O6   C12  108.90  3.000
 8UZ  H18  C11  H17  106.67  3.000
 8UZ  H18  C11  C10  108.22  3.000
 8UZ  H17  C11  C10  109.24  3.000
 8UZ  H18  C11  O5   109.38  3.000
 8UZ  H17  C11  O5   112.17  3.000
 8UZ  C10  C11  O5   111.00  3.000
 8UZ  H19  C12  C13  108.65  3.000
 8UZ  H19  C12  O6   111.15  3.000
 8UZ  C13  C12  O6   108.17  3.000
 8UZ  H19  C12  C10  108.14  3.000
 8UZ  O6   C12  C10  111.27  3.000
 8UZ  C13  C12  C10  109.42  3.000
 8UZ  H21  N3   H20  105.80  3.000
 8UZ  H21  N3   C13  109.61  3.000
 8UZ  H20  N3   C13  109.36  3.000
 8UZ  H23  C13  C14  107.25  3.000
 8UZ  H23  C13  N3   107.50  3.000
 8UZ  C14  C13  N3   113.59  3.000
 8UZ  H23  C13  C12  107.10  3.000
 8UZ  N3   C13  C12  110.66  3.000
 8UZ  C14  C13  C12  110.43  3.000
 8UZ  H24  O7   C14  109.41  3.000
 8UZ  H25  C14  O7   111.17  3.000
 8UZ  H25  C14  C13  108.18  3.000
 8UZ  O7   C14  C13  107.69  3.000
 8UZ  H25  C14  C9   107.34  3.000
 8UZ  C13  C14  C9   111.03  3.000
 8UZ  O7   C14  C9   111.41  3.000
 8UZ  H26  O8   C16  105.44  3.000
 8UZ  H27  C15  C2   106.91  3.000
 8UZ  H27  C15  C16  108.62  3.000
 8UZ  C2   C15  C16  109.09  3.000
 8UZ  H27  C15  N4   107.76  3.000
 8UZ  C2   C15  N4   115.76  3.000
 8UZ  C16  C15  N4   108.49  3.000
 8UZ  H29  N4   H28  107.40  3.000
 8UZ  H29  N4   C15  110.80  3.000
 8UZ  H28  N4   C15  109.81  3.000
 8UZ  H31  O9   C17  108.39  3.000
 8UZ  H32  C17  C16  109.22  3.000
 8UZ  H32  C17  C1   108.85  3.000
 8UZ  C16  C17  C1   109.96  3.000
 8UZ  H32  C17  O9   110.39  3.000
 8UZ  C1   C17  O9   107.83  3.000
 8UZ  C16  C17  O9   110.56  3.000
 8UZ  H33  C1   O    110.27  3.000
 8UZ  H33  C1   C    108.27  3.000
 8UZ  O    C1   C    107.02  3.000
 8UZ  H33  C1   C17  108.19  3.000
 8UZ  O    C1   C17  109.85  3.000
 8UZ  C    C1   C17  113.22  3.000
 8UZ  H35  C    H34  106.52  3.000
 8UZ  H35  C    N    108.66  3.000
 8UZ  H34  C    N    113.69  3.000
 8UZ  H35  C    C1   108.82  3.000
 8UZ  H34  C    C1   108.39  3.000
 8UZ  N    C    C1   110.59  3.000
 8UZ  H37  N    H36  105.62  3.000
 8UZ  H37  N    C    109.17  3.000
 8UZ  H36  N    C    109.40  3.000
 8UZ  H39  C16  C17  107.46  3.000
 8UZ  H39  C16  C15  107.28  3.000
 8UZ  C17  C16  C15  111.74  3.000
 8UZ  H39  C16  O8   110.33  3.000
 8UZ  C15  C16  O8   110.85  3.000
 8UZ  C17  C16  O8   109.11  3.000
 8UZ  H40  C2   O1   111.01  3.000
 8UZ  H40  C2   O    106.00  3.000
 8UZ  O1   C2   O    110.88  3.000
 8UZ  H40  C2   C15  110.24  3.000
 8UZ  O1   C2   C15  109.53  3.000
 8UZ  O    C2   C15  109.13  3.000
 8UZ  C2   O    C1   115.12  3.000
 8UZ  C3   O1   C2   119.43  3.000
 8UZ  H41  C3   O1   109.77  3.000
 8UZ  H41  C3   C8   109.31  3.000
 8UZ  O1   C3   C8   107.08  3.000
 8UZ  H41  C3   C4   108.09  3.000
 8UZ  C8   C3   C4   109.02  3.000
 8UZ  O1   C3   C4   113.51  3.000
 8UZ  H42  O2   C7   105.12  3.000
 8UZ  H14  O5   C11  109.88  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
 8UZ  Var_01  H36  N  C  C1  71.47  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
 8UZ  chir_01  C4   N1   C3   C5   positiv
 8UZ  chir_02  C6   N2   C7   C5   negativ
 8UZ  chir_03  C7   O2   C6   C8   negativ
 8UZ  chir_04  C8   O3   C3   C7   negativ
 8UZ  chir_05  C9   O3   O4   C14  positiv
 8UZ  chir_06  C10  O4   C11  C12  positiv
 8UZ  chir_07  C12  O6   C10  C13  positiv
 8UZ  chir_08  C13  N3   C12  C14  negativ
 8UZ  chir_09  C14  O7   C13  C9   positiv
 8UZ  chir_10  C15  C16  N4   C2   negativ
 8UZ  chir_11  C17  O9   C1   C16  positiv
 8UZ  chir_12  C1   O    C17  C    negativ
 8UZ  chir_13  C16  O8   C17  C15  negativ
 8UZ  chir_14  C2   O    O1   C15  positiv
 8UZ  chir_15  C3   O1   C8   C4   negativ

