# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:24:00 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)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
 B0W  B0W  '4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid'  ligand  42  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B0W
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
 B0W  C11  C  CR16  0  -0.291  -3.1985   0.1088   1.0106
 B0W  C10  C  CR16  0  -0.236  -4.5557   0.1315   1.2733
 B0W  C9   C  CR6   0  -0.088  -5.4777   0.0289   0.2354
 B0W  C12  C  C     0   0.536  -6.9230   0.0571   0.5716
 B0W  O13  O  O     0  -0.435  -7.3461   0.1798   1.6959
 B0W  O14  O  OH1   0  -0.592  -7.7038  -0.0678  -0.4912
 B0W  C8   C  CR16  0  -0.242  -5.0171  -0.0957  -1.0752
 B0W  C7   C  CR16  0  -0.269  -3.6606  -0.1171  -1.3388
 B0W  C6   C  CR6   0   0.032  -2.7358  -0.0165  -0.2987
 B0W  C4   C  CR5   0   0.448  -1.3110  -0.0435  -0.6033
 B0W  N5   N  NR15  0  -0.674  -0.3127  -0.0146   0.3111
 B0W  N3   N  N     0  -0.325  -0.7851  -0.1007  -1.8003
 B0W  N2   N  N     0  -0.314   0.5572  -0.1151  -1.6698
 B0W  C1   C  CR5   0   0.434   0.8334  -0.0626  -0.3959
 B0W  C1'  C  CH1   0  -0.057   2.1916  -0.0731   0.2168
 B0W  O5'  O  O2    0  -0.491   2.9328   0.9772  -0.3468
 B0W  C5'  C  CH1   0  -0.018   4.2089   1.1385   0.2442
 B0W  C6'  C  CH2   0  -0.157   4.8527   2.3546  -0.3857
 B0W  O6'  O  OH1   0  -0.670   4.0773   3.4879  -0.0770
 B0W  C4'  C  CH1   0   0.038   5.0438  -0.1266   0.0352
 B0W  O4'  O  OH1   0  -0.672   6.2746   0.0495   0.6893
 B0W  C3'  C  CH1   0  -0.025   4.2906  -1.3347   0.5827
 B0W  O3'  O  OH1   0  -0.674   5.0531  -2.4847   0.2908
 B0W  C2'  C  CH1   0   0.016   2.8955  -1.4073  -0.0288
 B0W  O2'  O  OH1   0  -0.668   2.1059  -2.4111   0.5570
 B0W  H1   H  HCR6  0   0.257  -2.5114   0.1922   1.8424
 B0W  H2   H  HCR6  0   0.274  -4.8958   0.2303   2.2949
 B0W  H3   H  HOH1  0   0.489  -8.6345  -0.0432  -0.2234
 B0W  H4   H  HCR6  0   0.274  -5.7086  -0.1771  -1.9017
 B0W  H5   H  HCR6  0   0.267  -3.3151  -0.2152  -2.3588
 B0W  H6   H  HNR5  0   0.441  -0.3903   0.0253   1.3165
 B0W  H7   H  HCH1  0   0.255   2.0804   0.0672   1.3041
 B0W  H8   H  HCH1  0   0.225   4.0978   1.3088   1.3276
 B0W  H9   H  HCH2  0   0.214   5.8736   2.4450  -0.0003
 B0W  H10  H  HCH2  0   0.198   4.9294   2.1952  -1.4704
 B0W  H11  H  HOH1  0   0.457   4.5188   4.2586  -0.4446
 B0W  H12  H  HCH1  0   0.213   5.1873  -0.2699  -1.0484
 B0W  H13  H  HOH1  0   0.454   6.7728  -0.7714   0.6121
 B0W  H14  H  HCH1  0   0.223   4.1818  -1.2064   1.6706
 B0W  H15  H  HOH1  0   0.461   4.8659  -3.1611   0.9480
 B0W  H16  H  HCH1  0   0.231   2.9853  -1.5513  -1.1144
 B0W  H17  H  HOH1  0   0.461   2.3304  -3.2563   0.1571

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
 B0W  O3'  C3'  single    1.410  0.020  1.410
 B0W  O4'  C4'  single    1.405  0.020  1.405
 B0W  C3'  C4'  single    1.525  0.020  1.525
 B0W  C3'  C2'  single    1.525  0.020  1.525
 B0W  C4'  C5'  single    1.530  0.020  1.530
 B0W  O2'  C2'  single    1.405  0.020  1.405
 B0W  C2'  C1'  single    1.528  0.020  1.528
 B0W  O6'  C6'  single    1.407  0.020  1.407
 B0W  C5'  C6'  single    1.513  0.020  1.513
 B0W  C5'  O5'  single    1.415  0.020  1.415
 B0W  C1'  O5'  single    1.404  0.020  1.404
 B0W  C1'  C1   single    1.490  0.020  1.490
 B0W  N2   C1   aromatic  1.305  0.020  1.305
 B0W  N2   N3   aromatic  1.349  0.020  1.349
 B0W  C1   N5   aromatic  1.347  0.020  1.347
 B0W  N3   C4   aromatic  1.309  0.020  1.309
 B0W  N5   C4   aromatic  1.354  0.020  1.354
 B0W  C4   C6   single    1.457  0.020  1.457
 B0W  C6   C7   aromatic  1.395  0.020  1.395
 B0W  C6   C11  aromatic  1.394  0.020  1.394
 B0W  C7   C8   aromatic  1.382  0.020  1.382
 B0W  C11  C10  aromatic  1.383  0.020  1.383
 B0W  C8   C9   aromatic  1.395  0.020  1.395
 B0W  C10  C9   aromatic  1.392  0.020  1.392
 B0W  C9   C12  single    1.484  0.020  1.484
 B0W  C12  O13  double    1.208  0.020  1.208
 B0W  C12  O14  single    1.325  0.020  1.325
 B0W  C11  H1   single    0.930  0.020  1.080
 B0W  C10  H2   single    0.930  0.020  1.080
 B0W  O14  H3   single    0.850  0.020  0.980
 B0W  C8   H4   single    0.930  0.020  1.080
 B0W  C7   H5   single    0.930  0.020  1.080
 B0W  N5   H6   single    0.860  0.020  1.020
 B0W  C1'  H7   single    0.970  0.020  1.090
 B0W  C5'  H8   single    0.970  0.020  1.090
 B0W  C6'  H9   single    0.970  0.020  1.090
 B0W  C6'  H10  single    0.970  0.020  1.090
 B0W  O6'  H11  single    0.850  0.020  0.980
 B0W  C4'  H12  single    0.970  0.020  1.090
 B0W  O4'  H13  single    0.850  0.020  0.980
 B0W  C3'  H14  single    0.970  0.020  1.090
 B0W  O3'  H15  single    0.850  0.020  0.980
 B0W  C2'  H16  single    0.970  0.020  1.090
 B0W  O2'  H17  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
 B0W  H1   C11  C6   121.20  3.000
 B0W  H1   C11  C10  118.43  3.000
 B0W  C6   C11  C10  120.37  3.000
 B0W  H2   C10  C9   120.19  3.000
 B0W  H2   C10  C11  119.33  3.000
 B0W  C9   C10  C11  120.48  3.000
 B0W  C8   C9   C12  122.42  3.000
 B0W  C12  C9   C10  118.34  3.000
 B0W  C8   C9   C10  119.24  3.000
 B0W  O14  C12  O13  123.37  3.000
 B0W  O14  C12  C9   112.99  3.000
 B0W  O13  C12  C9   123.65  3.000
 B0W  H3   O14  C12  110.01  3.000
 B0W  H4   C8   C7   118.75  3.000
 B0W  H4   C8   C9   120.93  3.000
 B0W  C7   C8   C9   120.32  3.000
 B0W  H5   C7   C6   119.86  3.000
 B0W  H5   C7   C8   119.66  3.000
 B0W  C6   C7   C8   120.48  3.000
 B0W  C4   C6   C7   119.40  3.000
 B0W  C7   C6   C11  119.11  3.000
 B0W  C4   C6   C11  121.49  3.000
 B0W  N3   C4   N5   108.80  3.000
 B0W  N5   C4   C6   125.40  3.000
 B0W  N3   C4   C6   125.79  3.000
 B0W  H6   N5   C1   126.12  3.000
 B0W  H6   N5   C4   128.09  3.000
 B0W  C1   N5   C4   105.78  3.000
 B0W  N2   N3   C4   108.17  3.000
 B0W  C1   N2   N3   107.75  3.000
 B0W  C1'  C1   N2   126.46  3.000
 B0W  N2   C1   N5   109.49  3.000
 B0W  C1'  C1   N5   124.04  3.000
 B0W  H7   C1'  C2'  108.43  3.000
 B0W  H7   C1'  O5'  110.75  3.000
 B0W  C2'  C1'  O5'  110.21  3.000
 B0W  H7   C1'  C1   108.23  3.000
 B0W  O5'  C1'  C1   108.12  3.000
 B0W  C2'  C1'  C1   111.09  3.000
 B0W  C5'  O5'  C1'  113.19  3.000
 B0W  H8   C5'  C4'  108.48  3.000
 B0W  H8   C5'  C6'  109.13  3.000
 B0W  C4'  C5'  C6'  112.05  3.000
 B0W  H8   C5'  O5'  109.70  3.000
 B0W  C6'  C5'  O5'  107.54  3.000
 B0W  C4'  C5'  O5'  109.92  3.000
 B0W  H10  C6'  H9   107.12  3.000
 B0W  H10  C6'  O6'  111.83  3.000
 B0W  H9   C6'  O6'  111.71  3.000
 B0W  H10  C6'  C5'  108.90  3.000
 B0W  H9   C6'  C5'  108.45  3.000
 B0W  O6'  C6'  C5'  108.74  3.000
 B0W  H11  O6'  C6'  107.97  3.000
 B0W  H12  C4'  C3'  108.31  3.000
 B0W  H12  C4'  O4'  111.09  3.000
 B0W  C3'  C4'  O4'  111.39  3.000
 B0W  H12  C4'  C5'  108.23  3.000
 B0W  C3'  C4'  C5'  109.66  3.000
 B0W  O4'  C4'  C5'  108.11  3.000
 B0W  H13  O4'  C4'  107.99  3.000
 B0W  H14  C3'  C2'  108.14  3.000
 B0W  H14  C3'  O3'  110.68  3.000
 B0W  C2'  C3'  O3'  111.89  3.000
 B0W  H14  C3'  C4'  108.14  3.000
 B0W  C2'  C3'  C4'  110.21  3.000
 B0W  O3'  C3'  C4'  107.73  3.000
 B0W  H15  O3'  C3'  109.08  3.000
 B0W  H16  C2'  O2'  111.36  3.000
 B0W  H16  C2'  C3'  109.13  3.000
 B0W  O2'  C2'  C3'  112.39  3.000
 B0W  H16  C2'  C1'  108.11  3.000
 B0W  O2'  C2'  C1'  107.33  3.000
 B0W  C3'  C2'  C1'  108.38  3.000
 B0W  H17  O2'  C2'  108.87  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
 B0W  CONST_01  N3   C4   C6   C11  180.00   0.0  0
 B0W  CONST_02  N5   C4   C6   C11    0.00   0.0  0
 B0W  CONST_03  C8   C7   C6   C11    0.00   0.0  0
 B0W  CONST_04  C8   C9   C10  C11    0.00   0.0  0
 B0W  CONST_05  C4   C6   C11  C10  180.00   0.0  0
 B0W  CONST_06  C7   C6   C11  C10    0.00   0.0  0
 B0W  CONST_07  C7   C8   C9   C10    0.00   0.0  0
 B0W  CONST_08  C6   C7   C8   C9     0.00   0.0  0
 B0W  CONST_09  C6   C11  C10  C9     0.00   0.0  0
 B0W  CONST_10  C4   C6   C7   C8   180.00   0.0  0
 B0W  CONST_11  N3   C4   C6   C7     0.00   0.0  0
 B0W  CONST_12  N5   C4   C6   C7   180.00   0.0  0
 B0W  CONST_13  N2   N3   C4   C6   180.00   0.0  0
 B0W  CONST_14  C1   N5   C4   C6   180.00   0.0  0
 B0W  CONST_15  C1   N2   N3   C4     0.00   0.0  0
 B0W  CONST_16  N2   C1   N5   C4     0.00   0.0  0
 B0W  CONST_17  N3   N2   C1   N5     0.00   0.0  0
 B0W  CONST_18  N2   N3   C4   N5     0.00   0.0  0
 B0W  CONST_19  C1   N5   C4   N3     0.00   0.0  0
 B0W  CONST_20  C1'  C1   N5   C4   180.00   0.0  0
 B0W  CONST_21  C1'  C1   N2   N3   180.00   0.0  0
 B0W  CONST_22  C12  C9   C10  C11  180.00   0.0  0
 B0W  CONST_23  C7   C8   C9   C12  180.00   0.0  0
 B0W  CONST_24  H5   C7   C6   C11  180.00   0.0  0
 B0W  CONST_25  H4   C8   C9   C10  180.00   0.0  0
 B0W  CONST_26  H1   C11  C10  C9   180.00   0.0  0
 B0W  CONST_27  H2   C10  C9   C8   180.00   0.0  0
 B0W  CONST_28  H6   N5   C4   C6     0.00   0.0  0
 B0W  CONST_29  H3   O14  C12  C9   180.00   0.0  0
 B0W  Var_01    O13  C12  C9   C10    0.88  30.0  2

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
 B0W  chir_01  C1'  C2'  O5'  C1   negativ
 B0W  chir_02  C5'  O5'  C6'  C4'  positiv
 B0W  chir_03  C4'  O4'  C5'  C3'  positiv
 B0W  chir_04  C3'  O3'  C4'  C2'  negativ
 B0W  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
 B0W  plan-1  C6   0.020
 B0W  plan-1  C4   0.020
 B0W  plan-1  N5   0.020
 B0W  plan-1  N3   0.020
 B0W  plan-1  N2   0.020
 B0W  plan-1  C1   0.020
 B0W  plan-1  C1'  0.020
 B0W  plan-1  H6   0.020
 B0W  plan-2  C11  0.020
 B0W  plan-2  C10  0.020
 B0W  plan-2  C9   0.020
 B0W  plan-2  C12  0.020
 B0W  plan-2  C8   0.020
 B0W  plan-2  C7   0.020
 B0W  plan-2  C6   0.020
 B0W  plan-2  C4   0.020
 B0W  plan-2  H1   0.020
 B0W  plan-2  H2   0.020
 B0W  plan-2  H4   0.020
 B0W  plan-2  H5   0.020
 B0W  plan-3  C9   0.020
 B0W  plan-3  C12  0.020
 B0W  plan-3  O13  0.020
 B0W  plan-3  O14  0.020
 B0W  plan-3  H3   0.020

