# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 07:01:06 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
#
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
 LU2  LU2  2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one  ligand  31  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LU2
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
 LU2  C1   C  CR16  0  -0.475  -2.1788  -1.7756   0.1082
 LU2  O1   O  OH1   0  -0.595  -4.2257  -3.0055   0.1532
 LU2  C2   C  CR6   0   0.416  -3.5678  -1.8434   0.1178
 LU2  O2   O  OH1   0  -0.638  -4.5092   1.6426   0.0701
 LU2  C3   C  CR16  0  -0.454  -4.3512  -0.6875   0.0937
 LU2  O3   O  O     0  -0.479  -2.3095   3.0012  -0.0003
 LU2  C4   C  CR6   0   0.415  -3.7498   0.5522   0.0755
 LU2  O4   O  O     0  -0.481  -0.2479  -0.4732   0.0584
 LU2  C5   C  CR66  0  -0.355  -2.3403   0.6553   0.0596
 LU2  O5   O  OH1   0  -0.631   4.3780  -2.1640  -0.4152
 LU2  C6   C  CR66  0   0.426  -1.5966  -0.5219   0.0739
 LU2  O6   O  OH1   0  -0.595   5.9740  -0.0178  -0.1826
 LU2  C7   C  CR6   0   0.548  -1.6746   1.9386   0.0104
 LU2  C8   C  CR16  0  -0.499  -0.2370   1.8768  -0.0396
 LU2  C9   C  CR6   0   0.429   0.4156   0.6922  -0.0060
 LU2  C10  C  CR6   0   0.025   1.8657   0.5027  -0.0425
 LU2  C11  C  CR16  0  -0.387   2.4107  -0.7763  -0.2074
 LU2  C12  C  CR6   0   0.300   3.7759  -0.9604  -0.2541
 LU2  C13  C  CR6   0   0.314   4.6442   0.1334  -0.1381
 LU2  C14  C  CR16  0  -0.293   4.1058   1.3995   0.0317
 LU2  C15  C  CR16  0  -0.306   2.7363   1.5825   0.0818
 LU2  H1   H  HCR6  0   0.249  -1.5628  -2.6647   0.1268
 LU2  HO1  H  HOH1  0   0.456  -3.6204  -3.7515   0.1812
 LU2  HO2  H  HOH1  0   0.472  -3.8921   2.4189   0.0715
 LU2  H3   H  HCR6  0   0.255  -5.4304  -0.7708   0.1003
 LU2  HO5  H  HOH1  0   0.451   3.7355  -2.8777  -0.4160
 LU2  HO6  H  HOH1  0   0.457   6.2022  -0.9466  -0.2974
 LU2  H8   H  HCR6  0   0.250   0.3112   2.8035  -0.1162
 LU2  H11  H  HCR6  0   0.243   1.7617  -1.6373  -0.3073
 LU2  H14  H  HCR6  0   0.256   4.7749   2.2432   0.1330
 LU2  H15  H  HCR6  0   0.227   2.3593   2.5833   0.2356

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
 LU2  C1   C2   aromatic  1.391  0.020  1.391
 LU2  C1   C6   aromatic  1.383  0.020  1.383
 LU2  C1   H1   single    0.930  0.020  1.080
 LU2  O1   C2   single    1.336  0.020  1.336
 LU2  O1   HO1  single    0.850  0.020  0.980
 LU2  C2   C3   aromatic  1.397  0.020  1.397
 LU2  C4   O2   single    1.329  0.020  1.329
 LU2  O2   HO2  single    0.850  0.020  0.980
 LU2  C3   C4   aromatic  1.378  0.020  1.378
 LU2  C3   H3   single    0.930  0.020  1.080
 LU2  C7   O3   double    1.238  0.020  1.238
 LU2  C5   C4   aromatic  1.413  0.020  1.413
 LU2  O4   C6   single    1.350  0.020  1.350
 LU2  O4   C9   single    1.343  0.020  1.343
 LU2  C6   C5   aromatic  1.392  0.020  1.392
 LU2  C5   C7   single    1.447  0.020  1.447
 LU2  C12  O5   single    1.355  0.020  1.355
 LU2  O5   HO5  single    0.850  0.020  0.980
 LU2  O6   C13  single    1.339  0.020  1.339
 LU2  O6   HO6  single    0.850  0.020  0.980
 LU2  C8   C7   single    1.440  0.020  1.440
 LU2  C9   C8   double    1.353  0.020  1.353
 LU2  C8   H8   single    0.930  0.020  1.080
 LU2  C10  C9   single    1.463  0.020  1.463
 LU2  C15  C10  aromatic  1.393  0.020  1.393
 LU2  C10  C11  aromatic  1.400  0.020  1.400
 LU2  C12  C11  aromatic  1.378  0.020  1.378
 LU2  C11  H11  single    0.930  0.020  1.080
 LU2  C13  C12  aromatic  1.401  0.020  1.401
 LU2  C14  C13  aromatic  1.386  0.020  1.386
 LU2  C14  C15  aromatic  1.383  0.020  1.383
 LU2  C14  H14  single    0.930  0.020  1.080
 LU2  C15  H15  single    0.930  0.020  1.080

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
 LU2  H1   C1   C6   120.39  3.000
 LU2  H1   C1   C2   121.91  3.000
 LU2  C6   C1   C2   117.70  3.000
 LU2  HO1  O1   C2   111.46  3.000
 LU2  C3   C2   O1   116.38  3.000
 LU2  C3   C2   C1   121.32  3.000
 LU2  O1   C2   C1   122.31  3.000
 LU2  HO2  O2   C4   106.66  3.000
 LU2  H3   C3   C4   120.29  3.000
 LU2  H3   C3   C2   119.70  3.000
 LU2  C4   C3   C2   120.00  3.000
 LU2  C5   C4   C3   120.07  3.000
 LU2  C5   C4   O2   120.67  3.000
 LU2  C3   C4   O2   119.27  3.000
 LU2  C9   O4   C6   121.71  3.000
 LU2  C7   C5   C6   120.30  3.000
 LU2  C7   C5   C4   121.60  3.000
 LU2  C6   C5   C4   118.09  3.000
 LU2  HO5  O5   C12  111.27  3.000
 LU2  C5   C6   O4   120.21  3.000
 LU2  C5   C6   C1   122.81  3.000
 LU2  O4   C6   C1   116.98  3.000
 LU2  HO6  O6   C13  110.37  3.000
 LU2  C8   C7   C5   115.00  3.000
 LU2  C8   C7   O3   123.27  3.000
 LU2  C5   C7   O3   121.72  3.000
 LU2  H8   C8   C9   120.57  3.000
 LU2  H8   C8   C7   118.21  3.000
 LU2  C9   C8   C7   121.22  3.000
 LU2  C10  C9   C8   126.22  3.000
 LU2  C10  C9   O4   112.25  3.000
 LU2  C8   C9   O4   121.53  3.000
 LU2  C15  C10  C11  118.39  3.000
 LU2  C11  C10  C9   120.48  3.000
 LU2  C15  C10  C9   121.13  3.000
 LU2  H11  C11  C12  118.97  3.000
 LU2  H11  C11  C10  120.26  3.000
 LU2  C12  C11  C10  120.77  3.000
 LU2  C13  C12  C11  120.44  3.000
 LU2  C13  C12  O5   115.32  3.000
 LU2  C11  C12  O5   124.24  3.000
 LU2  C14  C13  C12  118.84  3.000
 LU2  C14  C13  O6   119.53  3.000
 LU2  C12  C13  O6   121.63  3.000
 LU2  H14  C14  C15  120.41  3.000
 LU2  H14  C14  C13  118.93  3.000
 LU2  C15  C14  C13  120.67  3.000
 LU2  H15  C15  C14  118.25  3.000
 LU2  H15  C15  C10  120.85  3.000
 LU2  C14  C15  C10  120.89  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
 LU2  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 LU2  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 LU2  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 LU2  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 LU2  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 LU2  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 LU2  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 LU2  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 LU2  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 LU2  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 LU2  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 LU2  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 LU2  CONST_13  C14  C15  C10  C9    180.00   0.0  0
 LU2  CONST_14  C12  C11  C10  C9    180.00   0.0  0
 LU2  CONST_15  C6   C1   C2   O1    180.00   0.0  0
 LU2  CONST_16  C4   C3   C2   O1    180.00   0.0  0
 LU2  CONST_17  O2   C4   C3   C2    180.00   0.0  0
 LU2  CONST_18  C6   C5   C4   O2    180.00   0.0  0
 LU2  CONST_19  C7   C5   C4   O2      0.00   0.0  0
 LU2  CONST_20  C10  C11  C12  O5    180.00   0.0  0
 LU2  CONST_21  C14  C13  C12  O5    180.00   0.0  0
 LU2  CONST_22  C11  C12  C13  O6    180.00   0.0  0
 LU2  CONST_23  C15  C14  C13  O6    180.00   0.0  0
 LU2  CONST_24  H3   C3   C2   C1    180.00   0.0  0
 LU2  CONST_25  H1   C1   C2   C3    180.00   0.0  0
 LU2  CONST_26  H15  C15  C10  C9      0.00   0.0  0
 LU2  CONST_27  H11  C11  C10  C9      0.00   0.0  0
 LU2  CONST_28  H14  C14  C15  C10   180.00   0.0  0
 LU2  Var_01    C8   C7   C5   C4   -178.27  30.0  1
 LU2  Var_02    C7   C8   C9   O4      0.84  30.0  1
 LU2  Var_03    C15  C10  C9   O4   -170.76  30.0  3
 LU2  Var_04    C9   C8   C7   C5     -1.65  30.0  1
 LU2  Var_05    C8   C9   O4   C6      0.94  30.0  1

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
 LU2  plan-1  O5   0.020
 LU2  plan-1  O6   0.020
 LU2  plan-1  C9   0.020
 LU2  plan-1  C10  0.020
 LU2  plan-1  C11  0.020
 LU2  plan-1  C12  0.020
 LU2  plan-1  C13  0.020
 LU2  plan-1  C14  0.020
 LU2  plan-1  C15  0.020
 LU2  plan-1  H11  0.020
 LU2  plan-1  H14  0.020
 LU2  plan-1  H15  0.020
 LU2  plan-2  C1   0.020
 LU2  plan-2  O1   0.020
 LU2  plan-2  C2   0.020
 LU2  plan-2  O2   0.020
 LU2  plan-2  C3   0.020
 LU2  plan-2  C4   0.020
 LU2  plan-2  O4   0.020
 LU2  plan-2  C5   0.020
 LU2  plan-2  C6   0.020
 LU2  plan-2  C7   0.020
 LU2  plan-2  H1   0.020
 LU2  plan-2  H3   0.020
 LU2  plan-3  O3   0.020
 LU2  plan-3  C5   0.020
 LU2  plan-3  C7   0.020
 LU2  plan-3  C8   0.020

