# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 09:45:28 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: (2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC(C)=O)C(O)=O
#
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
 V75  V75  "(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid"  ligand  31  18  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V75
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
 V75  C6   C  C      0   0.391  164.5524  191.0475  266.0004
 V75  C5   C  CH1    0  -0.083  164.3708  192.4433  266.6495
 V75  C1   C  CH2    0  -0.199  163.9138  194.6733  266.1071
 V75  C2   C  CH1    0  -0.006  162.8421  194.8089  267.1864
 V75  C3   C  CH1    0  -0.016  163.1304  193.8257  268.3124
 V75  O3   O  O2     0  -0.469  162.0383  193.7722  269.2340
 V75  C4   C  CH1    0   0.022  163.3043  192.4194  267.7408
 V75  O4   O  OH1    0  -0.663  163.7197  191.5100  268.7263
 V75  C2B  C  CH3    0  -0.770  162.1392  198.2051  268.4511
 V75  C3A  C  C      0   0.566  162.0461  194.5157  270.3421
 V75  C3B  C  CH3    0  -0.770  160.7989  194.2909  271.1426
 V75  O2   O  O2     0  -0.464  162.9182  196.1553  267.6521
 V75  O2B  O  O      0  -0.442  160.7074  196.3344  267.9767
 V75  O3B  O  O      0  -0.443  162.9358  195.2689  270.6417
 V75  O5   O  O2     0  -0.488  163.9786  193.3547  265.6392
 V75  O6A  O  OC    -1  -0.593  165.6863  190.5446  266.0847
 V75  O6B  O  O      0  -0.598  163.5420  190.5707  265.4532
 V75  H1   H  HCH1   0   0.197  165.3249  192.7702  267.0917
 V75  H2   H  HCH2   0   0.214  164.8830  195.0005  266.5114
 V75  H3   H  HCH2   0   0.255  163.6671  195.3163  265.2604
 V75  H4   H  HCH1   0   0.261  161.8576  194.6039  266.7569
 V75  H5   H  HCH1   0   0.255  164.0504  194.1200  268.8283
 V75  H6   H  HCH1   0   0.216  162.3583  192.1070  267.2776
 V75  H7   H  HOH1   0   0.454  162.9731  191.3061  269.2978
 V75  H8   H  HCH3   0   0.261  161.2293  198.7603  268.6597
 V75  H9   H  HCH3   0   0.273  162.7478  198.1716  269.3558
 V75  H10  H  HCH3   0   0.270  162.7173  198.7310  267.6916
 V75  H11  H  HCH3   0   0.261  160.8399  194.8481  272.0739
 V75  H12  H  HCH3   0   0.272  159.9284  194.6184  270.5723
 V75  H13  H  HCH3   0   0.270  160.6622  193.2319  271.3612
 V75  C2A  C  C      0   0.566  161.8115  196.8125  268.0059

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
 V75  O6B  C6   deloc   1.244  0.020  1.244
 V75  O5   C1   single  1.401  0.020  1.401
 V75  O5   C5   single  1.416  0.020  1.416
 V75  C1   C2   single  1.527  0.020  1.527
 V75  O6A  C6   deloc   1.243  0.020  1.243
 V75  C6   C5   single  1.550  0.020  1.550
 V75  C5   C4   single  1.526  0.020  1.526
 V75  C2   O2   single  1.427  0.020  1.427
 V75  C2   C3   single  1.522  0.020  1.522
 V75  O2   C2A  single  1.335  0.020  1.335
 V75  C4   C3   single  1.528  0.020  1.528
 V75  C4   O4   single  1.404  0.020  1.404
 V75  O2B  C2A  double  1.204  0.020  1.204
 V75  C2A  C2B  single  1.498  0.020  1.498
 V75  C3   O3   single  1.430  0.020  1.430
 V75  O3   C3A  single  1.334  0.020  1.334
 V75  C3A  O3B  double  1.204  0.020  1.204
 V75  C3A  C3B  single  1.499  0.020  1.499
 V75  C5   H1   single  0.970  0.020  1.090
 V75  C1   H2   single  0.970  0.020  1.090
 V75  C1   H3   single  0.970  0.020  1.090
 V75  C2   H4   single  0.970  0.020  1.090
 V75  C3   H5   single  0.970  0.020  1.090
 V75  C4   H6   single  0.970  0.020  1.090
 V75  O4   H7   single  0.850  0.020  0.980
 V75  C2B  H8   single  0.970  0.020  1.090
 V75  C2B  H9   single  0.970  0.020  1.090
 V75  C2B  H10  single  0.970  0.020  1.090
 V75  C3B  H11  single  0.970  0.020  1.090
 V75  C3B  H12  single  0.970  0.020  1.090
 V75  C3B  H13  single  0.970  0.020  1.090

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
 V75  O6B  C6   O6A  127.98  3.000
 V75  O6A  C6   C5   116.28  3.000
 V75  O6B  C6   C5   115.73  3.000
 V75  H1   C5   O5   109.60  3.000
 V75  H1   C5   C4   108.84  3.000
 V75  O5   C5   C4   109.07  3.000
 V75  H1   C5   C6   109.50  3.000
 V75  C4   C5   C6   111.55  3.000
 V75  O5   C5   C6   108.25  3.000
 V75  H3   C1   H2   108.00  3.000
 V75  H3   C1   O5   107.81  3.000
 V75  H2   C1   O5   111.23  3.000
 V75  H3   C1   C2   109.72  3.000
 V75  H2   C1   C2   109.40  3.000
 V75  O5   C1   C2   110.62  3.000
 V75  H4   C2   O2   110.68  3.000
 V75  H4   C2   C3   109.88  3.000
 V75  O2   C2   C3   110.97  3.000
 V75  H4   C2   C1   109.73  3.000
 V75  C3   C2   C1   109.42  3.000
 V75  O2   C2   C1   106.08  3.000
 V75  H5   C3   C4   109.15  3.000
 V75  H5   C3   O3   110.36  3.000
 V75  C4   C3   O3   107.07  3.000
 V75  H5   C3   C2   109.52  3.000
 V75  O3   C3   C2   110.87  3.000
 V75  C4   C3   C2   109.83  3.000
 V75  C3A  O3   C3   120.65  3.000
 V75  H6   C4   O4   111.50  3.000
 V75  H6   C4   C3   108.75  3.000
 V75  O4   C4   C3   111.55  3.000
 V75  H6   C4   C5   107.74  3.000
 V75  O4   C4   C5   107.78  3.000
 V75  C3   C4   C5   109.43  3.000
 V75  H7   O4   C4   108.94  3.000
 V75  H10  C2B  H9   107.27  3.000
 V75  H10  C2B  H8   109.37  3.000
 V75  H9   C2B  H8   108.89  3.000
 V75  H10  C2B  C2A  110.94  3.000
 V75  H9   C2B  C2A  109.87  3.000
 V75  H8   C2B  C2A  110.43  3.000
 V75  O3B  C3A  C3B  125.17  3.000
 V75  C3B  C3A  O3   110.79  3.000
 V75  O3B  C3A  O3   124.03  3.000
 V75  H13  C3B  H12  107.25  3.000
 V75  H13  C3B  H11  109.34  3.000
 V75  H12  C3B  H11  108.92  3.000
 V75  H13  C3B  C3A  110.93  3.000
 V75  H12  C3B  C3A  109.86  3.000
 V75  H11  C3B  C3A  110.46  3.000
 V75  C2A  O2   C2   120.46  3.000
 V75  C1   O5   C5   112.36  3.000
 V75  O2B  C2A  O2   123.96  3.000
 V75  O2B  C2A  C2B  125.24  3.000
 V75  O2   C2A  C2B  110.79  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
 V75  Var_01  C2   C1   O5   C5    -63.46  30.0  1
 V75  Var_02  H2   C1   O5   C5     58.34  30.0  1
 V75  Var_03  H3   C1   O5   C5    176.57  30.0  1
 V75  Var_04  O2B  C2A  O2   C2      0.91  30.0  3
 V75  Var_05  C2B  C2A  O2   C2   -179.66  30.0  3
 V75  Var_06  O3B  C3A  O3   C3      0.40  30.0  3
 V75  Var_07  C3B  C3A  O3   C3    179.87  30.0  3
 V75  Var_08  H11  C3B  C3A  O3    176.29  30.0  3
 V75  Var_09  H12  C3B  C3A  O3    -63.52  30.0  3
 V75  Var_10  H13  C3B  C3A  O3     54.88  30.0  3
 V75  Var_11  H8   C2B  C2A  O2    175.37  30.0  3
 V75  Var_12  H9   C2B  C2A  O2    -64.50  30.0  3
 V75  Var_13  H10  C2B  C2A  O2     53.94  30.0  3
 V75  Var_14  H8   C2B  C2A  O2B    -5.21  30.0  3
 V75  Var_15  H9   C2B  C2A  O2B   114.92  30.0  3
 V75  Var_16  H10  C2B  C2A  O2B  -126.64  30.0  3
 V75  Var_17  H11  C3B  C3A  O3B    -4.24  30.0  3
 V75  Var_18  H12  C3B  C3A  O3B   115.94  30.0  3
 V75  Var_19  H13  C3B  C3A  O3B  -125.66  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
 V75  chir_01  C5  O5  C6  C4  positiv
 V75  chir_02  C2  O2  C3  C1  positiv
 V75  chir_03  C3  O3  C4  C2  negativ
 V75  chir_04  C4  O4  C3  C5  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
 V75  plan-1  C6   0.020
 V75  plan-1  C5   0.020
 V75  plan-1  O6A  0.020
 V75  plan-1  O6B  0.020
 V75  plan-2  C2B  0.020
 V75  plan-2  O2   0.020
 V75  plan-2  O2B  0.020
 V75  plan-2  C2A  0.020
 V75  plan-3  O3   0.020
 V75  plan-3  C3A  0.020
 V75  plan-3  C3B  0.020
 V75  plan-3  O3B  0.020

