# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:28:45 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
#
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
 30Z  30Z  4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol  ligand  44  22  .  2022-07-22  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_30Z
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
 30Z  O25   O  OH1   0  -0.638  -6.0725   0.8572   1.5951
 30Z  C19   C  CR6   0   0.303  -5.1265   0.7256   0.6383
 30Z  C18   C  CR16  0  -0.404  -3.7962   0.6289   1.0200
 30Z  C20   C  CR6   0   0.233  -5.4589   0.6844  -0.7204
 30Z  O23   O  OH1   0  -0.649  -6.7772   0.7864  -1.0209
 30Z  C21   C  CR16  0  -0.358  -4.4520   0.5478  -1.6626
 30Z  C22   C  CR16  0  -0.325  -3.1241   0.4513  -1.2658
 30Z  C17   C  CR6   0   0.137  -2.7774   0.4878   0.0802
 30Z  C15   C  CH2   0  -0.515  -1.3397   0.3581   0.5013
 30Z  C14   C  CH1   0  -0.209  -0.7930  -1.0807   0.4146
 30Z  C16   C  CH3   0  -0.670  -1.4943  -1.9527   1.4513
 30Z  C12   C  CH1   0  -0.211   0.7429  -1.0852   0.5571
 30Z  C13   C  CH3   0  -0.667   1.3120  -2.4627   0.8814
 30Z  C11   C  CH2   0  -0.514   1.4050  -0.5425  -0.7239
 30Z  C3    C  CR6   0   0.133   2.8679  -0.2354  -0.5632
 30Z  C2    C  CR16  0  -0.335   3.8485  -1.0459  -1.1183
 30Z  C4    C  CR16  0  -0.393   3.2699   0.8762   0.1786
 30Z  C5    C  CR6   0   0.305   4.6091   1.1743   0.3677
 30Z  O9    O  OH1   0  -0.638   4.9412   2.2638   1.0947
 30Z  C6    C  CR6   0   0.234   5.5873   0.3446  -0.1980
 30Z  C1    C  CR16  0  -0.359   5.1981  -0.7585  -0.9370
 30Z  O7    O  OH1   0  -0.648   6.8767   0.6972   0.0271
 30Z  H25   H  HOH1  0   0.471  -6.9501   0.8898   1.1973
 30Z  H18   H  HCR6  0   0.253  -3.5590   0.6650   2.0777
 30Z  H23   H  HOH1  0   0.480  -6.9136   0.7550  -1.9738
 30Z  H21   H  HCR6  0   0.269  -4.7030   0.5223  -2.7173
 30Z  H22   H  HCR6  0   0.242  -2.3536   0.3544  -2.0212
 30Z  H151  H  HCH2  0   0.245  -0.7378   1.0272  -0.1185
 30Z  H152  H  HCH2  0   0.236  -1.2191   0.7081   1.5313
 30Z  H14   H  HCH1  0   0.216  -1.0331  -1.4814  -0.5793
 30Z  H161  H  HCH3  0   0.214  -1.2262  -1.6481   2.4661
 30Z  H162  H  HCH3  0   0.236  -2.5778  -1.8684   1.3604
 30Z  H163  H  HCH3  0   0.234  -1.2438  -3.0069   1.3414
 30Z  H12   H  HCH1  0   0.217   0.9997  -0.4118   1.3860
 30Z  H131  H  HCH3  0   0.235   2.4017  -2.4325   0.9176
 30Z  H132  H  HCH3  0   0.233   0.9686  -2.8361   1.8458
 30Z  H133  H  HCH3  0   0.213   1.0301  -3.1941   0.1190
 30Z  H111  H  HCH2  0   0.236   1.2715  -1.2798  -1.5219
 30Z  H112  H  HCH2  0   0.245   0.8865   0.3610  -1.0531
 30Z  H2    H  HCR6  0   0.244   3.5658  -1.9172  -1.6962
 30Z  H4    H  HCR6  0   0.250   2.5261   1.5294   0.6233
 30Z  H1    H  HCR6  0   0.269   5.9516  -1.4026  -1.3766
 30Z  H9    H  HOH1  0   0.471   5.8995   2.3577   1.1435
 30Z  H7    H  HOH1  0   0.480   7.4781   0.0474  -0.3517

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
 30Z  O25  C19   single    1.352  0.020  1.352
 30Z  C19  C18   aromatic  1.387  0.020  1.387
 30Z  C19  C20   aromatic  1.399  0.020  1.399
 30Z  C18  C17   aromatic  1.393  0.020  1.393
 30Z  C20  O23   single    1.356  0.020  1.356
 30Z  C20  C21   aromatic  1.386  0.020  1.386
 30Z  C21  C22   aromatic  1.389  0.020  1.389
 30Z  C22  C17   aromatic  1.390  0.020  1.390
 30Z  C17  C15   single    1.504  0.020  1.504
 30Z  C15  C14   single    1.542  0.020  1.542
 30Z  C14  C16   single    1.525  0.020  1.525
 30Z  C14  C12   single    1.543  0.020  1.543
 30Z  C12  C13   single    1.525  0.020  1.525
 30Z  C12  C11   single    1.541  0.020  1.541
 30Z  C11  C3    single    1.503  0.020  1.503
 30Z  C3   C2    aromatic  1.388  0.020  1.388
 30Z  C3   C4    aromatic  1.396  0.020  1.396
 30Z  C2   C1    aromatic  1.392  0.020  1.392
 30Z  C4   C5    aromatic  1.385  0.020  1.385
 30Z  C5   O9    single    1.351  0.020  1.351
 30Z  C5   C6    aromatic  1.402  0.020  1.402
 30Z  C6   C1    aromatic  1.384  0.020  1.384
 30Z  C6   O7    single    1.356  0.020  1.356
 30Z  O25  H25   single    0.850  0.020  0.980
 30Z  C18  H18   single    0.930  0.020  1.080
 30Z  O23  H23   single    0.850  0.020  0.980
 30Z  C21  H21   single    0.930  0.020  1.080
 30Z  C22  H22   single    0.930  0.020  1.080
 30Z  C15  H151  single    0.970  0.020  1.090
 30Z  C15  H152  single    0.970  0.020  1.090
 30Z  C14  H14   single    0.970  0.020  1.090
 30Z  C16  H161  single    0.970  0.020  1.090
 30Z  C16  H162  single    0.970  0.020  1.090
 30Z  C16  H163  single    0.970  0.020  1.090
 30Z  C12  H12   single    0.970  0.020  1.090
 30Z  C13  H131  single    0.970  0.020  1.090
 30Z  C13  H132  single    0.970  0.020  1.090
 30Z  C13  H133  single    0.970  0.020  1.090
 30Z  C11  H111  single    0.970  0.020  1.090
 30Z  C11  H112  single    0.970  0.020  1.090
 30Z  C2   H2    single    0.930  0.020  1.080
 30Z  C4   H4    single    0.930  0.020  1.080
 30Z  C1   H1    single    0.930  0.020  1.080
 30Z  O9   H9    single    0.850  0.020  0.980
 30Z  O7   H7    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
 30Z  H25   O25  C19   110.38  3.000
 30Z  C20   C19  C18   119.53  3.000
 30Z  C20   C19  O25   121.59  3.000
 30Z  C18   C19  O25   118.88  3.000
 30Z  H18   C18  C17   120.08  3.000
 30Z  H18   C18  C19   118.41  3.000
 30Z  C17   C18  C19   121.51  3.000
 30Z  C21   C20  O23   124.27  3.000
 30Z  C21   C20  C19   119.37  3.000
 30Z  O23   C20  C19   116.35  3.000
 30Z  H23   O23  C20   110.76  3.000
 30Z  H21   C21  C22   119.82  3.000
 30Z  H21   C21  C20   119.70  3.000
 30Z  C22   C21  C20   120.48  3.000
 30Z  H22   C22  C17   120.00  3.000
 30Z  H22   C22  C21   119.14  3.000
 30Z  C17   C22  C21   120.86  3.000
 30Z  C15   C17  C22   120.48  3.000
 30Z  C15   C17  C18   121.27  3.000
 30Z  C22   C17  C18   118.25  3.000
 30Z  H152  C15  H151  106.10  3.000
 30Z  H152  C15  C14   108.19  3.000
 30Z  H151  C15  C14   110.13  3.000
 30Z  H152  C15  C17   109.96  3.000
 30Z  H151  C15  C17   108.36  3.000
 30Z  C14   C15  C17   113.82  3.000
 30Z  H14   C14  C12   107.47  3.000
 30Z  H14   C14  C16   107.82  3.000
 30Z  C12   C14  C16   113.16  3.000
 30Z  H14   C14  C15   108.29  3.000
 30Z  C12   C14  C15   110.52  3.000
 30Z  C16   C14  C15   109.40  3.000
 30Z  H163  C16  H162  107.16  3.000
 30Z  H163  C16  H161  107.88  3.000
 30Z  H162  C16  H161  107.43  3.000
 30Z  H163  C16  C14   112.27  3.000
 30Z  H162  C16  C14   110.85  3.000
 30Z  H161  C16  C14   111.04  3.000
 30Z  H12   C12  C11   108.13  3.000
 30Z  H12   C12  C13   107.82  3.000
 30Z  C11   C12  C13   109.54  3.000
 30Z  H12   C12  C14   107.50  3.000
 30Z  C11   C12  C14   110.49  3.000
 30Z  C13   C12  C14   113.19  3.000
 30Z  H133  C13  H132  107.85  3.000
 30Z  H133  C13  H131  107.41  3.000
 30Z  H132  C13  H131  107.16  3.000
 30Z  H133  C13  C12   111.08  3.000
 30Z  H132  C13  C12   112.33  3.000
 30Z  H131  C13  C12   110.78  3.000
 30Z  H112  C11  H111  106.23  3.000
 30Z  H112  C11  C3    108.97  3.000
 30Z  H111  C11  C3    109.53  3.000
 30Z  H112  C11  C12   109.75  3.000
 30Z  H111  C11  C12   108.45  3.000
 30Z  C3    C11  C12   113.66  3.000
 30Z  C4    C3   C2    118.31  3.000
 30Z  C4    C3   C11   119.99  3.000
 30Z  C2    C3   C11   121.69  3.000
 30Z  H2    C2   C1    119.26  3.000
 30Z  H2    C2   C3    119.92  3.000
 30Z  C1    C2   C3    120.82  3.000
 30Z  H4    C4   C5    118.51  3.000
 30Z  H4    C4   C3    119.99  3.000
 30Z  C5    C4   C3    121.50  3.000
 30Z  C6    C5   O9    121.52  3.000
 30Z  C6    C5   C4    119.49  3.000
 30Z  O9    C5   C4    118.98  3.000
 30Z  H9    O9   C5    110.48  3.000
 30Z  O7    C6   C1    124.31  3.000
 30Z  O7    C6   C5    116.28  3.000
 30Z  C1    C6   C5    119.41  3.000
 30Z  H1    C1   C6    119.64  3.000
 30Z  H1    C1   C2    119.89  3.000
 30Z  C6    C1   C2    120.46  3.000
 30Z  H7    O7   C6    110.68  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
 30Z  CONST_01  C22  C17  C18  C19    0.00   0.0  0
 30Z  CONST_02  C22  C21  C20  C19    0.00   0.0  0
 30Z  CONST_03  C21  C20  C19  C18    0.00   0.0  0
 30Z  CONST_04  C21  C22  C17  C18    0.00   0.0  0
 30Z  CONST_05  C17  C18  C19  C20    0.00   0.0  0
 30Z  CONST_06  C17  C22  C21  C20    0.00   0.0  0
 30Z  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 30Z  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 30Z  CONST_09  C5   C4   C3   C2     0.00   0.0  0
 30Z  CONST_10  C5   C6   C1   C2     0.00   0.0  0
 30Z  CONST_11  C1   C2   C3   C4     0.00   0.0  0
 30Z  CONST_12  C1   C6   C5   C4     0.00   0.0  0
 30Z  CONST_13  C17  C18  C19  O25  180.00   0.0  0
 30Z  CONST_14  C21  C20  C19  O25  180.00   0.0  0
 30Z  CONST_15  C15  C17  C18  C19  180.00   0.0  0
 30Z  CONST_16  O23  C20  C19  C18  180.00   0.0  0
 30Z  CONST_17  C22  C21  C20  O23  180.00   0.0  0
 30Z  CONST_18  C15  C17  C22  C21  180.00   0.0  0
 30Z  CONST_19  C1   C2   C3   C11  180.00   0.0  0
 30Z  CONST_20  C5   C4   C3   C11  180.00   0.0  0
 30Z  CONST_21  O9   C5   C4   C3   180.00   0.0  0
 30Z  CONST_22  O7   C6   C1   C2   180.00   0.0  0
 30Z  CONST_23  O7   C6   C5   C4   180.00   0.0  0
 30Z  CONST_24  C1   C6   C5   O9   180.00   0.0  0
 30Z  CONST_25  H21  C21  C20  C19  180.00   0.0  0
 30Z  CONST_26  H22  C22  C17  C18  180.00   0.0  0
 30Z  CONST_27  H18  C18  C19  C20  180.00   0.0  0
 30Z  CONST_28  H1   C1   C2   C3   180.00   0.0  0
 30Z  CONST_29  H4   C4   C3   C2   180.00   0.0  0
 30Z  CONST_30  H2   C2   C3   C4   180.00   0.0  0
 30Z  Var_01    C14  C15  C17  C18  103.48  30.0  2
 30Z  Var_02    C2   C3   C11  C12  106.37  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
 30Z  chir_01  C14  C15  C16  C12  positiv
 30Z  chir_02  C12  C11  C13  C14  positiv

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
 30Z  plan-1  O25  0.020
 30Z  plan-1  C19  0.020
 30Z  plan-1  C18  0.020
 30Z  plan-1  C20  0.020
 30Z  plan-1  O23  0.020
 30Z  plan-1  C21  0.020
 30Z  plan-1  C22  0.020
 30Z  plan-1  C17  0.020
 30Z  plan-1  C15  0.020
 30Z  plan-1  H18  0.020
 30Z  plan-1  H21  0.020
 30Z  plan-1  H22  0.020
 30Z  plan-2  C11  0.020
 30Z  plan-2  C3   0.020
 30Z  plan-2  C2   0.020
 30Z  plan-2  C4   0.020
 30Z  plan-2  C5   0.020
 30Z  plan-2  O9   0.020
 30Z  plan-2  C6   0.020
 30Z  plan-2  C1   0.020
 30Z  plan-2  O7   0.020
 30Z  plan-2  H2   0.020
 30Z  plan-2  H4   0.020
 30Z  plan-2  H1   0.020

