# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:53:25 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[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
 HW2  HW2  2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one  ligand  53  33  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HW2
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
 HW2  C4   C  CH1   0   0.038   3.7341  -1.8761   0.5698
 HW2  C5   C  CH1   0  -0.028   2.6266  -1.1421   1.3217
 HW2  C6   C  CH2   0  -0.174   3.1618  -0.1083   2.2990
 HW2  C3   C  CH1   0  -0.014   3.1182  -2.7835  -0.4918
 HW2  CBA  C  CR16  0  -0.385   0.8981   2.4243  -0.7032
 HW2  CAY  C  CR6   0   0.284   1.8175   3.3896  -0.3462
 HW2  OAZ  O  OH1   0  -0.643   2.8052   3.8255  -1.1577
 HW2  CAW  C  CR6   0   0.307   1.7613   3.9846   0.9237
 HW2  OAX  O  OH1   0  -0.620   2.6470   4.9189   1.3035
 HW2  CAV  C  CR16  0  -0.345   0.7627   3.5998   1.8059
 HW2  CAU  C  CR16  0  -0.316  -0.1714   2.6411   1.4421
 HW2  CAT  C  CR6   0   0.010  -0.1028   2.0345   0.1895
 HW2  CAH  C  CR6   0   0.284  -1.0774   1.0033  -0.1685
 HW2  OAI  O  O     0  -0.462  -2.3049   1.2812   0.3011
 HW2  CAJ  C  CR66  0   0.408  -3.3512   0.4512   0.1178
 HW2  CAK  C  CR16  0  -0.469  -4.5562   0.8278   0.6770
 HW2  CAL  C  CR6   0   0.401  -5.6498  -0.0126   0.4831
 HW2  OAM  O  OH1   0  -0.616  -6.8087   0.3664   1.0284
 HW2  CAN  C  CR16  0  -0.497  -5.5404  -1.1978  -0.2496
 HW2  CAO  C  CR6   0   0.407  -4.3233  -1.5562  -0.8000
 HW2  OAP  O  OH1   0  -0.625  -4.2266  -2.6866  -1.4910
 HW2  CAQ  C  CR66  0  -0.338  -3.1931  -0.7235  -0.6200
 HW2  CAR  C  CR6   0   0.476  -1.9058  -1.0656  -1.1693
 HW2  OAS  O  O     0  -0.490  -1.7112  -2.0935  -1.8324
 HW2  CAG  C  CR6   0   0.112  -0.8408  -0.1304  -0.8740
 HW2  O1   O  O2    0  -0.512   0.3977  -0.4336  -1.3433
 HW2  C1   C  CH1   0   0.298   1.1687  -1.2609  -0.5182
 HW2  O5   O  O2    0  -0.485   1.8211  -0.4383   0.3975
 HW2  O6   O  OH1   0  -0.667   2.1340   0.5570   2.9901
 HW2  O4   O  OH1   0  -0.671   4.4802  -2.6092   1.5077
 HW2  O3   O  OH1   0  -0.671   4.1757  -3.3699  -1.2114
 HW2  C2   C  CH1   0  -0.024   2.1781  -1.9924  -1.3947
 HW2  O2   O  OH1   0  -0.666   1.5555  -2.9018  -2.2622
 HW2  H1   H  HCH1  0   0.215   4.3623  -1.1260   0.0622
 HW2  H2   H  HCH1  0   0.227   2.0177  -1.8779   1.8720
 HW2  H3   H  HCH2  0   0.238   3.7798  -0.6096   3.0440
 HW2  H4   H  HCH2  0   0.201   3.8102   0.5944   1.7569
 HW2  H5   H  HCH1  0   0.218   2.5244  -3.5546   0.0258
 HW2  H7   H  HOH1  0   0.485   2.8057   3.3431  -1.9920
 HW2  H8   H  HOH1  0   0.478   3.2853   5.0918   0.6004
 HW2  H9   H  HCR6  0   0.278   0.7178   4.0566   2.7862
 HW2  H10  H  HCR6  0   0.271  -0.9351   2.3621   2.1551
 HW2  H11  H  HCR6  0   0.288  -4.6481   1.7450   1.2434
 HW2  H12  H  HOH1  0   0.484  -7.5046  -0.2744   0.8398
 HW2  H13  H  HCR6  0   0.288  -6.4019  -1.8400  -0.3912
 HW2  H14  H  HOH1  0   0.479  -3.2949  -2.7711  -1.8029
 HW2  H15  H  HCH1  0   0.218   0.5290  -1.9907   0.0070
 HW2  H16  H  HOH1  0   0.454   1.6158   1.0607   2.3526
 HW2  H17  H  HOH1  0   0.455   5.1757  -3.0802   1.0370
 HW2  H18  H  HOH1  0   0.459   3.8235  -4.0889  -1.7450
 HW2  H19  H  HCH1  0   0.223   2.7603  -1.2360  -1.9447
 HW2  H20  H  HOH1  0   0.454   0.9207  -2.4281  -2.8108
 HW2  H6   H  HCR6  0   0.279   0.9606   1.9840  -1.6894

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
 HW2  O6   C6   single    1.406  0.020  1.406
 HW2  C6   C5   single    1.520  0.020  1.520
 HW2  O4   C4   single    1.405  0.020  1.405
 HW2  C4   C5   single    1.527  0.020  1.527
 HW2  C4   C3   single    1.526  0.020  1.526
 HW2  C5   O5   single    1.414  0.020  1.414
 HW2  O5   C1   single    1.393  0.020  1.393
 HW2  O3   C3   single    1.407  0.020  1.407
 HW2  C3   C2   single    1.525  0.020  1.525
 HW2  C1   C2   single    1.524  0.020  1.524
 HW2  C1   O1   single    1.400  0.020  1.400
 HW2  C2   O2   single    1.403  0.020  1.403
 HW2  O1   CAG  single    1.359  0.020  1.359
 HW2  OAS  CAR  double    1.239  0.020  1.239
 HW2  CAR  CAG  single    1.448  0.020  1.448
 HW2  CAR  CAQ  single    1.441  0.020  1.441
 HW2  CAG  CAH  double    1.356  0.020  1.356
 HW2  OAP  CAO  single    1.328  0.020  1.328
 HW2  OAZ  CAY  single    1.351  0.020  1.351
 HW2  CBA  CAY  aromatic  1.380  0.020  1.380
 HW2  CBA  CAT  aromatic  1.397  0.020  1.397
 HW2  CAY  CAW  aromatic  1.403  0.020  1.403
 HW2  CAH  CAT  single    1.463  0.020  1.463
 HW2  CAH  OAI  single    1.343  0.020  1.343
 HW2  CAQ  CAO  aromatic  1.415  0.020  1.415
 HW2  CAQ  CAJ  aromatic  1.396  0.020  1.396
 HW2  CAO  CAN  aromatic  1.383  0.020  1.383
 HW2  CAT  CAU  aromatic  1.393  0.020  1.393
 HW2  CAW  OAX  single    1.342  0.020  1.342
 HW2  CAW  CAV  aromatic  1.387  0.020  1.387
 HW2  CAU  CAV  aromatic  1.387  0.020  1.387
 HW2  OAI  CAJ  single    1.348  0.020  1.348
 HW2  CAJ  CAK  aromatic  1.381  0.020  1.381
 HW2  CAN  CAL  aromatic  1.398  0.020  1.398
 HW2  CAK  CAL  aromatic  1.393  0.020  1.393
 HW2  CAL  OAM  single    1.336  0.020  1.336
 HW2  C4   H1   single    0.970  0.020  1.090
 HW2  C5   H2   single    0.970  0.020  1.090
 HW2  C6   H3   single    0.970  0.020  1.090
 HW2  C6   H4   single    0.970  0.020  1.090
 HW2  C3   H5   single    0.970  0.020  1.090
 HW2  CBA  H6   single    0.930  0.020  1.080
 HW2  OAZ  H7   single    0.850  0.020  0.980
 HW2  OAX  H8   single    0.850  0.020  0.980
 HW2  CAV  H9   single    0.930  0.020  1.080
 HW2  CAU  H10  single    0.930  0.020  1.080
 HW2  CAK  H11  single    0.930  0.020  1.080
 HW2  OAM  H12  single    0.850  0.020  0.980
 HW2  CAN  H13  single    0.930  0.020  1.080
 HW2  OAP  H14  single    0.850  0.020  0.980
 HW2  C1   H15  single    0.970  0.020  1.090
 HW2  O6   H16  single    0.850  0.020  0.980
 HW2  O4   H17  single    0.850  0.020  0.980
 HW2  O3   H18  single    0.850  0.020  0.980
 HW2  C2   H19  single    0.970  0.020  1.090
 HW2  O2   H20  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
 HW2  H1   C4   O4   111.09  3.000
 HW2  H1   C4   C3   108.32  3.000
 HW2  O4   C4   C3   111.62  3.000
 HW2  H1   C4   C5   108.24  3.000
 HW2  C3   C4   C5   109.61  3.000
 HW2  O4   C4   C5   107.90  3.000
 HW2  H2   C5   O5   110.12  3.000
 HW2  H2   C5   C6   109.12  3.000
 HW2  O5   C5   C6   106.40  3.000
 HW2  H2   C5   C4   109.01  3.000
 HW2  O5   C5   C4   109.31  3.000
 HW2  C6   C5   C4   112.85  3.000
 HW2  H4   C6   H3   107.26  3.000
 HW2  H4   C6   O6   111.79  3.000
 HW2  H3   C6   O6   107.23  3.000
 HW2  H4   C6   C5   108.99  3.000
 HW2  H3   C6   C5   109.04  3.000
 HW2  O6   C6   C5   112.36  3.000
 HW2  H5   C3   C2   107.99  3.000
 HW2  H5   C3   O3   110.70  3.000
 HW2  C2   C3   O3   112.13  3.000
 HW2  H5   C3   C4   107.86  3.000
 HW2  C2   C3   C4   110.62  3.000
 HW2  O3   C3   C4   107.47  3.000
 HW2  H6   CBA  CAT  120.69  3.000
 HW2  H6   CBA  CAY  118.82  3.000
 HW2  CAT  CBA  CAY  120.48  3.000
 HW2  CAW  CAY  OAZ  115.86  3.000
 HW2  CAW  CAY  CBA  120.26  3.000
 HW2  OAZ  CAY  CBA  123.88  3.000
 HW2  H7   OAZ  CAY  111.04  3.000
 HW2  CAV  CAW  OAX  119.23  3.000
 HW2  CAV  CAW  CAY  119.13  3.000
 HW2  OAX  CAW  CAY  121.64  3.000
 HW2  H8   OAX  CAW  110.79  3.000
 HW2  H9   CAV  CAU  120.09  3.000
 HW2  H9   CAV  CAW  119.26  3.000
 HW2  CAU  CAV  CAW  120.65  3.000
 HW2  H10  CAU  CAT  121.00  3.000
 HW2  H10  CAU  CAV  118.75  3.000
 HW2  CAT  CAU  CAV  120.23  3.000
 HW2  CAH  CAT  CAU  119.60  3.000
 HW2  CAU  CAT  CBA  119.23  3.000
 HW2  CAH  CAT  CBA  121.17  3.000
 HW2  CAG  CAH  OAI  120.95  3.000
 HW2  OAI  CAH  CAT  112.17  3.000
 HW2  CAG  CAH  CAT  126.88  3.000
 HW2  CAJ  OAI  CAH  122.30  3.000
 HW2  CAQ  CAJ  CAK  122.84  3.000
 HW2  CAK  CAJ  OAI  117.02  3.000
 HW2  CAQ  CAJ  OAI  120.13  3.000
 HW2  H11  CAK  CAL  121.18  3.000
 HW2  H11  CAK  CAJ  121.16  3.000
 HW2  CAL  CAK  CAJ  117.66  3.000
 HW2  CAN  CAL  OAM  121.50  3.000
 HW2  OAM  CAL  CAK  116.95  3.000
 HW2  CAN  CAL  CAK  121.55  3.000
 HW2  H12  OAM  CAL  110.95  3.000
 HW2  H13  CAN  CAO  119.60  3.000
 HW2  H13  CAN  CAL  120.58  3.000
 HW2  CAO  CAN  CAL  119.82  3.000
 HW2  CAQ  CAO  OAP  120.58  3.000
 HW2  CAQ  CAO  CAN  119.97  3.000
 HW2  OAP  CAO  CAN  119.44  3.000
 HW2  H14  OAP  CAO  107.83  3.000
 HW2  CAR  CAQ  CAO  121.69  3.000
 HW2  CAO  CAQ  CAJ  118.15  3.000
 HW2  CAR  CAQ  CAJ  120.16  3.000
 HW2  CAG  CAR  OAS  121.98  3.000
 HW2  CAG  CAR  CAQ  115.22  3.000
 HW2  OAS  CAR  CAQ  122.79  3.000
 HW2  O1   CAG  CAR  117.13  3.000
 HW2  CAR  CAG  CAH  121.18  3.000
 HW2  O1   CAG  CAH  121.69  3.000
 HW2  C1   O1   CAG  115.49  3.000
 HW2  H15  C1   C2   109.89  3.000
 HW2  H15  C1   O5   110.44  3.000
 HW2  C2   C1   O5   110.57  3.000
 HW2  H15  C1   O1   110.62  3.000
 HW2  C2   C1   O1   108.03  3.000
 HW2  O5   C1   O1   107.24  3.000
 HW2  C1   O5   C5   113.74  3.000
 HW2  H16  O6   C6   108.38  3.000
 HW2  H17  O4   C4   108.21  3.000
 HW2  H18  O3   C3   108.66  3.000
 HW2  H19  C2   O2   111.78  3.000
 HW2  H19  C2   C1   107.91  3.000
 HW2  O2   C2   C1   111.90  3.000
 HW2  H19  C2   C3   109.03  3.000
 HW2  O2   C2   C3   107.67  3.000
 HW2  C1   C2   C3   108.48  3.000
 HW2  H20  O2   C2   109.02  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
 HW2  CONST_01  CAV  CAW  CAY  CBA     0.00   0.0  0
 HW2  CONST_02  CAV  CAU  CAT  CBA     0.00   0.0  0
 HW2  CONST_03  CAU  CAT  CBA  CAY     0.00   0.0  0
 HW2  CONST_04  CAU  CAV  CAW  CAY     0.00   0.0  0
 HW2  CONST_05  CAT  CBA  CAY  CAW     0.00   0.0  0
 HW2  CONST_06  CAT  CAU  CAV  CAW     0.00   0.0  0
 HW2  CONST_07  CAN  CAO  CAQ  CAJ     0.00   0.0  0
 HW2  CONST_08  CAN  CAL  CAK  CAJ     0.00   0.0  0
 HW2  CONST_09  CAO  CAQ  CAJ  CAK     0.00   0.0  0
 HW2  CONST_10  CAO  CAN  CAL  CAK     0.00   0.0  0
 HW2  CONST_11  CAQ  CAO  CAN  CAL     0.00   0.0  0
 HW2  CONST_12  CAQ  CAJ  CAK  CAL     0.00   0.0  0
 HW2  CONST_13  CAH  CAT  CBA  CAY   180.00   0.0  0
 HW2  CONST_14  CAH  CAT  CAU  CAV   180.00   0.0  0
 HW2  CONST_15  OAX  CAW  CAY  CBA   180.00   0.0  0
 HW2  CONST_16  CAT  CBA  CAY  OAZ   180.00   0.0  0
 HW2  CONST_17  CAV  CAW  CAY  OAZ   180.00   0.0  0
 HW2  CONST_18  CAU  CAV  CAW  OAX   180.00   0.0  0
 HW2  CONST_19  OAP  CAO  CAQ  CAJ   180.00   0.0  0
 HW2  CONST_20  OAM  CAL  CAK  CAJ   180.00   0.0  0
 HW2  CONST_21  OAP  CAO  CAN  CAL   180.00   0.0  0
 HW2  CONST_22  CAO  CAN  CAL  OAM   180.00   0.0  0
 HW2  CONST_23  CAR  CAQ  CAO  OAP     0.00   0.0  0
 HW2  CONST_24  H10  CAU  CAT  CBA   180.00   0.0  0
 HW2  CONST_25  H9   CAV  CAW  CAY   180.00   0.0  0
 HW2  CONST_26  H6   CBA  CAY  CAW   180.00   0.0  0
 HW2  CONST_27  H11  CAK  CAJ  OAI     0.00   0.0  0
 HW2  CONST_28  H13  CAN  CAL  CAK   180.00   0.0  0
 HW2  Var_01    CAG  CAH  CAT  CBA    38.60  30.0  2
 HW2  Var_02    CAR  CAG  CAH  CAT  -179.46  30.0  1
 HW2  Var_03    CAQ  CAR  CAG  CAH    -2.24  30.0  1
 HW2  Var_04    CAQ  CAJ  OAI  CAH    -2.20  30.0  1
 HW2  Var_05    CAG  CAR  CAQ  CAJ     1.05  30.0  1

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
 HW2  chir_01  C4  O4  C5  C3  positiv
 HW2  chir_02  C5  O5  C4  C6  negativ
 HW2  chir_03  C3  O3  C4  C2  negativ
 HW2  chir_04  C1  O1  O5  C2  positiv
 HW2  chir_05  C2  O2  C1  C3  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
 HW2  plan-1  CBA  0.020
 HW2  plan-1  CAY  0.020
 HW2  plan-1  OAZ  0.020
 HW2  plan-1  CAW  0.020
 HW2  plan-1  OAX  0.020
 HW2  plan-1  CAV  0.020
 HW2  plan-1  CAU  0.020
 HW2  plan-1  CAT  0.020
 HW2  plan-1  CAH  0.020
 HW2  plan-1  H9   0.020
 HW2  plan-1  H10  0.020
 HW2  plan-1  H6   0.020
 HW2  plan-2  OAI  0.020
 HW2  plan-2  CAJ  0.020
 HW2  plan-2  CAK  0.020
 HW2  plan-2  CAL  0.020
 HW2  plan-2  OAM  0.020
 HW2  plan-2  CAN  0.020
 HW2  plan-2  CAO  0.020
 HW2  plan-2  OAP  0.020
 HW2  plan-2  CAQ  0.020
 HW2  plan-2  CAR  0.020
 HW2  plan-2  H11  0.020
 HW2  plan-2  H13  0.020
 HW2  plan-3  CAQ  0.020
 HW2  plan-3  CAR  0.020
 HW2  plan-3  OAS  0.020
 HW2  plan-3  CAG  0.020

