# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 00:28:05 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[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
 BQZ  BQZ  (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol  ligand  45  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQZ
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
 BQZ  C4   C  CH1   0  -0.005  -3.5570   0.5886  -0.3610
 BQZ  C5   C  CH1   0  -0.020  -2.3535   1.2419   0.3048
 BQZ  C6   C  CH2   0  -0.160  -2.7287   2.4964   1.0641
 BQZ  C11  C  CH1   0  -0.008   2.9968   1.0442  -0.6884
 BQZ  C7   C  CH1   0   0.034   0.9372  -0.1096   0.1230
 BQZ  C8   C  CH1   0  -0.032   1.7934  -1.1870   0.7901
 BQZ  C9   C  CH1   0   0.015   3.1537  -0.6075   1.1676
 BQZ  C10  C  CH1   0  -0.006   3.8574  -0.0471  -0.0611
 BQZ  C12  C  CH1   0   0.023   1.6305   0.4953  -1.0916
 BQZ  C3   C  CH1   0   0.001  -3.1217  -0.7222  -1.0132
 BQZ  C1   C  CH1   0   0.246  -1.2661  -0.8398   0.6592
 BQZ  C2   C  CH1   0  -0.013  -2.4255  -1.6055   0.0138
 BQZ  O1   O  O2    0  -0.503  -0.2949  -0.6362  -0.3158
 BQZ  O2   O  OH1   0  -0.668  -2.0083  -2.7783  -0.6374
 BQZ  O3   O  OH1   0  -0.678  -4.2741  -1.3371  -1.5412
 BQZ  O4   O  OH1   0  -0.675  -4.5621   0.3777   0.6027
 BQZ  O5   O  O2    0  -0.502  -1.7287   0.3538   1.2213
 BQZ  O6   O  OH1   0  -0.668  -1.5482   3.1535   1.4615
 BQZ  O8   O  OH1   0  -0.663   1.9146  -2.2746  -0.0919
 BQZ  O9   O  OH1   0  -0.677   3.8987  -1.6348   1.7755
 BQZ  O10  O  OH1   0  -0.682   5.1110   0.4639   0.3500
 BQZ  O11  O  OH1   0  -0.678   3.5898   1.5735  -1.8531
 BQZ  O12  O  OH1   0  -0.661   0.8062   1.5125  -1.6028
 BQZ  H1   H  HCH1  0   0.231  -3.9091   1.2662  -1.1539
 BQZ  H2   H  HCH1  0   0.247  -1.6505   1.5207  -0.4900
 BQZ  H3   H  HCH2  0   0.199  -3.3364   3.1241   0.3988
 BQZ  H4   H  HCH2  0   0.203  -3.3571   2.2374   1.9238
 BQZ  H5   H  HCH1  0   0.212   2.8426   1.8375   0.0599
 BQZ  H6   H  HCH1  0   0.239   0.7766   0.6915   0.8582
 BQZ  H7   H  HCH1  0   0.240   1.2984  -1.4973   1.7231
 BQZ  H8   H  HCH1  0   0.212   2.9832   0.2186   1.8771
 BQZ  H9   H  HCH1  0   0.226   3.9945  -0.8532  -0.7933
 BQZ  H10  H  HCH1  0   0.213   1.7856  -0.2944  -1.8425
 BQZ  H11  H  HCH1  0   0.220  -2.4087  -0.4811  -1.8141
 BQZ  H12  H  HCH1  0   0.232  -0.8699  -1.4149   1.5071
 BQZ  H13  H  HCH1  0   0.226  -3.1382  -1.8315   0.8176
 BQZ  H14  H  HOH1  0   0.458  -1.7750  -3.4368   0.0239
 BQZ  H15  H  HOH1  0   0.454  -4.0415  -2.2271  -1.8267
 BQZ  H16  H  HOH1  0   0.451  -5.2502  -0.1612   0.1975
 BQZ  H17  H  HOH1  0   0.454  -1.8005   3.9314   1.9667
 BQZ  H18  H  HOH1  0   0.450   2.5270  -2.9051   0.3028
 BQZ  H19  H  HOH1  0   0.451   4.8157  -1.3426   1.8309
 BQZ  H20  H  HOH1  0   0.462   5.7623   0.2850  -0.3336
 BQZ  H21  H  HOH1  0   0.455   4.3339   2.1258  -1.5951
 BQZ  H22  H  HOH1  0   0.448   1.2598   1.9039  -2.3568

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
 BQZ  O6   C6   single  1.408  0.020  1.408
 BQZ  C6   C5   single  1.514  0.020  1.514
 BQZ  O5   C5   single  1.421  0.020  1.421
 BQZ  O5   C1   single  1.398  0.020  1.398
 BQZ  C5   C4   single  1.523  0.020  1.523
 BQZ  O4   C4   single  1.408  0.020  1.408
 BQZ  O12  C12  single  1.406  0.020  1.406
 BQZ  C4   C3   single  1.527  0.020  1.527
 BQZ  C11  O11  single  1.410  0.020  1.410
 BQZ  C11  C12  single  1.527  0.020  1.527
 BQZ  C11  C10  single  1.525  0.020  1.525
 BQZ  O10  C10  single  1.415  0.020  1.415
 BQZ  C1   O1   single  1.391  0.020  1.391
 BQZ  C1   C2   single  1.532  0.020  1.532
 BQZ  C7   C12  single  1.524  0.020  1.524
 BQZ  C7   O1   single  1.410  0.020  1.410
 BQZ  C7   C8   single  1.529  0.020  1.529
 BQZ  C9   C10  single  1.523  0.020  1.523
 BQZ  C9   O9   single  1.407  0.020  1.407
 BQZ  C9   C8   single  1.526  0.020  1.526
 BQZ  C8   O8   single  1.406  0.020  1.406
 BQZ  C2   C3   single  1.523  0.020  1.523
 BQZ  C2   O2   single  1.405  0.020  1.405
 BQZ  C3   O3   single  1.409  0.020  1.409
 BQZ  C4   H1   single  0.970  0.020  1.090
 BQZ  C5   H2   single  0.970  0.020  1.090
 BQZ  C6   H3   single  0.970  0.020  1.090
 BQZ  C6   H4   single  0.970  0.020  1.090
 BQZ  C11  H5   single  0.970  0.020  1.090
 BQZ  C7   H6   single  0.970  0.020  1.090
 BQZ  C8   H7   single  0.970  0.020  1.090
 BQZ  C9   H8   single  0.970  0.020  1.090
 BQZ  C10  H9   single  0.970  0.020  1.090
 BQZ  C12  H10  single  0.970  0.020  1.090
 BQZ  C3   H11  single  0.970  0.020  1.090
 BQZ  C1   H12  single  0.970  0.020  1.090
 BQZ  C2   H13  single  0.970  0.020  1.090
 BQZ  O2   H14  single  0.850  0.020  0.980
 BQZ  O3   H15  single  0.850  0.020  0.980
 BQZ  O4   H16  single  0.850  0.020  0.980
 BQZ  O6   H17  single  0.850  0.020  0.980
 BQZ  O8   H18  single  0.850  0.020  0.980
 BQZ  O9   H19  single  0.850  0.020  0.980
 BQZ  O10  H20  single  0.850  0.020  0.980
 BQZ  O11  H21  single  0.850  0.020  0.980
 BQZ  O12  H22  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
 BQZ  H1   C4   O4   110.90  3.000
 BQZ  H1   C4   C3   108.17  3.000
 BQZ  O4   C4   C3   111.54  3.000
 BQZ  H1   C4   C5   107.68  3.000
 BQZ  C3   C4   C5   109.25  3.000
 BQZ  O4   C4   C5   109.22  3.000
 BQZ  H2   C5   O5   110.15  3.000
 BQZ  H2   C5   C6   108.16  3.000
 BQZ  O5   C5   C6   107.66  3.000
 BQZ  H2   C5   C4   107.38  3.000
 BQZ  O5   C5   C4   111.18  3.000
 BQZ  C6   C5   C4   112.28  3.000
 BQZ  H4   C6   H3   107.03  3.000
 BQZ  H4   C6   O6   111.69  3.000
 BQZ  H3   C6   O6   111.60  3.000
 BQZ  H4   C6   C5   109.86  3.000
 BQZ  H3   C6   C5   107.88  3.000
 BQZ  O6   C6   C5   108.69  3.000
 BQZ  H5   C11  O11  110.46  3.000
 BQZ  H5   C11  C12  108.24  3.000
 BQZ  O11  C11  C12  107.05  3.000
 BQZ  H5   C11  C10  108.36  3.000
 BQZ  C12  C11  C10  110.89  3.000
 BQZ  O11  C11  C10  111.79  3.000
 BQZ  H6   C7   O1   110.65  3.000
 BQZ  H6   C7   C12  108.08  3.000
 BQZ  O1   C7   C12  107.33  3.000
 BQZ  H6   C7   C8   107.67  3.000
 BQZ  O1   C7   C8   111.21  3.000
 BQZ  C12  C7   C8   111.88  3.000
 BQZ  H7   C8   O8   110.64  3.000
 BQZ  H7   C8   C9   107.35  3.000
 BQZ  O8   C8   C9   111.85  3.000
 BQZ  H7   C8   C7   108.46  3.000
 BQZ  O8   C8   C7   108.65  3.000
 BQZ  C9   C8   C7   109.84  3.000
 BQZ  H8   C9   O9   110.55  3.000
 BQZ  H8   C9   C10  108.36  3.000
 BQZ  O9   C9   C10  111.88  3.000
 BQZ  H8   C9   C8   107.82  3.000
 BQZ  O9   C9   C8   107.55  3.000
 BQZ  C10  C9   C8   110.61  3.000
 BQZ  H9   C10  O10  110.39  3.000
 BQZ  H9   C10  C9   109.01  3.000
 BQZ  O10  C10  C9   107.93  3.000
 BQZ  H9   C10  C11  108.76  3.000
 BQZ  C9   C10  C11  109.55  3.000
 BQZ  O10  C10  C11  111.17  3.000
 BQZ  H10  C12  O12  110.72  3.000
 BQZ  H10  C12  C7   108.85  3.000
 BQZ  O12  C12  C7   108.08  3.000
 BQZ  H10  C12  C11  108.18  3.000
 BQZ  C7   C12  C11  109.84  3.000
 BQZ  O12  C12  C11  111.15  3.000
 BQZ  H11  C3   O3   110.69  3.000
 BQZ  H11  C3   C2   108.79  3.000
 BQZ  O3   C3   C2   111.93  3.000
 BQZ  H11  C3   C4   107.93  3.000
 BQZ  O3   C3   C4   107.55  3.000
 BQZ  C2   C3   C4   109.88  3.000
 BQZ  H12  C1   O5   104.83  3.000
 BQZ  H12  C1   O1   111.45  3.000
 BQZ  O5   C1   O1   112.82  3.000
 BQZ  H12  C1   C2   109.67  3.000
 BQZ  O1   C1   C2   107.84  3.000
 BQZ  O5   C1   C2   110.22  3.000
 BQZ  H13  C2   O2   111.13  3.000
 BQZ  H13  C2   C1   106.60  3.000
 BQZ  O2   C2   C1   112.81  3.000
 BQZ  H13  C2   C3   108.44  3.000
 BQZ  O2   C2   C3   107.90  3.000
 BQZ  C1   C2   C3   109.88  3.000
 BQZ  C1   O1   C7   116.53  3.000
 BQZ  H14  O2   C2   108.95  3.000
 BQZ  H15  O3   C3   108.47  3.000
 BQZ  H16  O4   C4   107.81  3.000
 BQZ  C1   O5   C5   114.82  3.000
 BQZ  H17  O6   C6   107.82  3.000
 BQZ  H18  O8   C8   107.71  3.000
 BQZ  H19  O9   C9   107.89  3.000
 BQZ  H20  O10  C10  109.06  3.000
 BQZ  H21  O11  C11  108.62  3.000
 BQZ  H22  O12  C12  107.62  3.000

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
 BQZ  chir_01  C4   C5   O4   C3   positiv
 BQZ  chir_02  C5   O5   C4   C6   negativ
 BQZ  chir_03  C11  O11  C12  C10  negativ
 BQZ  chir_04  C7   O1   C12  C8   positiv
 BQZ  chir_05  C8   O8   C7   C9   positiv
 BQZ  chir_06  C9   O9   C8   C10  positiv
 BQZ  chir_07  C10  O10  C9   C11  negativ
 BQZ  chir_08  C12  O12  C11  C7   negativ
 BQZ  chir_09  C3   C4   C2   O3   negativ
 BQZ  chir_10  C1   O5   O1   C2   positiv
 BQZ  chir_11  C2   O2   C1   C3   negativ

