# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:53:08 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (3aS,6S,6aR)-3a-methyl-2,2-bis(oxidanyl)-6,6a-dihydro-5H-furo[2,3-d][1,3,2]dioxaborol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12OC[C@H](O)[C@H]1O[B](O)(O)O2
#
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
 4EX  4EX  (3aS,6S,6aR)-3a-methyl-2,2-bis(oxidanyl)-6,6a-dihydro-5H-furo[2,3-d][1,3,2]dioxaborol-6-ol  ligand  22  12  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4EX
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
 4EX  O1   O  OB    0  -0.501   2.9628  -0.3677   0.6189
 4EX  B1   B  B     0   0.576   1.5870  -0.3731   0.0602
 4EX  O2   O  OB    0  -0.492   2.1401  -1.0598  -1.1580
 4EX  O4   O  OC2   0  -0.530   1.1110   0.9242  -0.2374
 4EX  O3   O  OC2   0  -0.537   0.6131  -1.0795   0.8029
 4EX  C5   C  CH1   0  -0.051  -0.5752  -0.3316   0.7870
 4EX  C4   C  CT    0   0.485  -0.1886   1.0686   0.2439
 4EX  C1   C  CH3   0  -0.690  -0.2658   2.1889   1.2620
 4EX  O6   O  O2    0  -0.503  -1.0580   1.3292  -0.8389
 4EX  C3   C  CH2   0  -0.218  -2.1873   0.4858  -0.7292
 4EX  C6   C  CH1   0   0.002  -1.6323  -0.8317  -0.1925
 4EX  O5   O  OH1   0  -0.666  -2.5722  -1.6491   0.4502
 4EX  H1   H  H     0   0.511   3.1766  -1.1707   1.1235
 4EX  H2   H  H     0   0.510   2.1752  -2.0283  -1.0722
 4EX  H3   H  HCH1  0   0.253  -1.0011  -0.2798   1.7958
 4EX  H4   H  HCH3  0   0.242   0.0597   3.1354   0.8281
 4EX  H5   H  HCH3  0   0.233  -1.2870   2.3122   1.6260
 4EX  H6   H  HCH3  0   0.235   0.3677   1.9687   2.1221
 4EX  H7   H  HCH2  0   0.211  -2.9334   0.8915  -0.0321
 4EX  H8   H  HCH2  0   0.245  -2.6543   0.3951  -1.7108
 4EX  H9   H  HCH1  0   0.228  -1.1314  -1.3661  -1.0116
 4EX  H10  H  HOH1  0   0.458  -3.1480  -2.0366  -0.2158

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
 4EX  O6  C3   single  1.414  0.020  1.414
 4EX  O6  C4   single  1.413  0.020  1.413
 4EX  C1  C4   single  1.516  0.020  1.516
 4EX  C3  C6   single  1.527  0.020  1.527
 4EX  C4  O4   single  1.393  0.020  1.393
 4EX  C4  C5   single  1.551  0.020  1.551
 4EX  O4  B1   single  1.414  0.020  1.414
 4EX  O5  C6   single  1.402  0.020  1.402
 4EX  C6  C5   single  1.525  0.020  1.525
 4EX  C5  O3   single  1.404  0.020  1.404
 4EX  O2  B1   single  1.504  0.020  1.504
 4EX  B1  O3   single  1.414  0.020  1.414
 4EX  B1  O1   single  1.485  0.020  1.485
 4EX  O1  H1   single  0.850  0.020  0.980
 4EX  O2  H2   single  0.850  0.020  0.980
 4EX  C5  H3   single  0.970  0.020  1.090
 4EX  C1  H4   single  0.970  0.020  1.090
 4EX  C1  H5   single  0.970  0.020  1.090
 4EX  C1  H6   single  0.970  0.020  1.090
 4EX  C3  H7   single  0.970  0.020  1.090
 4EX  C3  H8   single  0.970  0.020  1.090
 4EX  C6  H9   single  0.970  0.020  1.090
 4EX  O5  H10  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
 4EX  H1   O1  B1  113.33  3.000
 4EX  O3   B1  O4  109.71  3.000
 4EX  O3   B1  O2  116.79  3.000
 4EX  O4   B1  O2  111.86  3.000
 4EX  O3   B1  O1  116.26  3.000
 4EX  O2   B1  O1   88.03  3.000
 4EX  O4   B1  O1  112.82  3.000
 4EX  H2   O2  B1  113.35  3.000
 4EX  C4   O4  B1  109.66  3.000
 4EX  C5   O3  B1  108.11  3.000
 4EX  H3   C5  C6  109.70  3.000
 4EX  H3   C5  C4  112.12  3.000
 4EX  C6   C5  C4  104.12  3.000
 4EX  H3   C5  O3  110.09  3.000
 4EX  C6   C5  O3  114.77  3.000
 4EX  C4   C5  O3  105.90  3.000
 4EX  O6   C4  C1  110.31  3.000
 4EX  C1   C4  C5  114.80  3.000
 4EX  O6   C4  C5  106.35  3.000
 4EX  C5   C4  O4  105.07  3.000
 4EX  C1   C4  O4  110.86  3.000
 4EX  O6   C4  O4  109.17  3.000
 4EX  H6   C1  H5  107.66  3.000
 4EX  H6   C1  H4  108.39  3.000
 4EX  H5   C1  H4  108.29  3.000
 4EX  H6   C1  C4  110.54  3.000
 4EX  H5   C1  C4  110.81  3.000
 4EX  H4   C1  C4  111.03  3.000
 4EX  C3   O6  C4  108.79  3.000
 4EX  H8   C3  H7  108.12  3.000
 4EX  H8   C3  C6  113.59  3.000
 4EX  H7   C3  C6  110.02  3.000
 4EX  H8   C3  O6  108.77  3.000
 4EX  H7   C3  O6  111.80  3.000
 4EX  C6   C3  O6  104.57  3.000
 4EX  H9   C6  O5  111.34  3.000
 4EX  H9   C6  C3  108.86  3.000
 4EX  O5   C6  C3  114.87  3.000
 4EX  H9   C6  C5  108.79  3.000
 4EX  O5   C6  C5  111.19  3.000
 4EX  C3   C6  C5  101.22  3.000
 4EX  H10  O5  C6  108.59  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
 4EX  Var_01  C6  C3  O6  C4  -36.85  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
 4EX  chir_01  C5  C4  C6  O3  negativ
 4EX  chir_02  C4  O4  O6  C5  negativ
 4EX  chir_03  C6  O5  C5  C3  positiv

