# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:25:53 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C
#
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
 UQ2  UQ2  2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione  ligand  49  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UQ2
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
 UQ2  C1    C  CR6   0   0.364  -0.8471   0.8451  -1.4394
 UQ2  C2    C  CR6   0   0.197   0.2492   0.9238  -2.4382
 UQ2  C3    C  CR6   0   0.191   0.5669  -0.1440  -3.1816
 UQ2  C4    C  CR6   0   0.349  -0.1386  -1.4370  -2.9885
 UQ2  C5    C  CR6   0  -0.087  -1.2215  -1.5282  -1.9729
 UQ2  C6    C  CR6   0  -0.026  -1.5599  -0.4442  -1.2526
 UQ2  CM2   C  CH3   0  -0.413   0.3025   3.0447  -3.4194
 UQ2  CM3   C  CH3   0  -0.414   2.8094  -0.5022  -3.7383
 UQ2  CM5   C  CH3   0  -0.748  -1.8916  -2.8574  -1.8049
 UQ2  C7    C  CH2   0  -0.577  -2.6087  -0.4671  -0.1783
 UQ2  C8    C  C1    0  -0.269  -1.9550  -0.7038   1.1550
 UQ2  C9    C  C     0   0.135  -1.9296   0.1137   2.2094
 UQ2  C10   C  CH3   0  -0.731  -2.5904   1.4597   2.2609
 UQ2  C11   C  CH2   0  -0.490  -1.1902  -0.2928   3.4559
 UQ2  C12   C  CH2   0  -0.491  -0.0230   0.6456   3.7989
 UQ2  C13   C  C1    0  -0.251   0.6620   0.2186   5.0594
 UQ2  C14   C  C     0   0.076   1.9150  -0.2191   5.2097
 UQ2  C15   C  CH3   0  -0.707   2.4278  -0.6470   6.5545
 UQ2  C16   C  CH3   0  -0.720   2.9171  -0.3373   4.0995
 UQ2  O1    O  O     0  -0.360  -1.1371   1.8285  -0.7938
 UQ2  O2    O  O2    0  -0.467   0.9047   2.0893  -2.5458
 UQ2  O3    O  O2    0  -0.467   1.5027  -0.0935  -4.1417
 UQ2  O4    O  O     0  -0.370   0.1754  -2.3884  -3.6710
 UQ2  H2M1  H  HCH3  0   0.248   0.9485   3.9191  -3.4220
 UQ2  H2M2  H  HCH3  0   0.231   0.2282   2.6552  -4.4365
 UQ2  H2M3  H  HCH3  0   0.232  -0.6897   3.3387  -3.0739
 UQ2  H3M1  H  HCH3  0   0.248   3.4534  -0.3996  -4.6083
 UQ2  H3M2  H  HCH3  0   0.232   3.1906   0.1333  -2.9369
 UQ2  H3M3  H  HCH3  0   0.232   2.8247  -1.5420  -3.4081
 UQ2  H5M1  H  HCH3  0   0.268  -1.5084  -3.5934  -2.5058
 UQ2  H5M2  H  HCH3  0   0.262  -1.7393  -3.2476  -0.7978
 UQ2  H5M3  H  HCH3  0   0.264  -2.9680  -2.7763  -1.9600
 UQ2  H71   H  HCH2  0   0.273  -3.1715   0.4650  -0.1906
 UQ2  H72   H  HCH2  0   0.270  -3.3220  -1.2675  -0.3821
 UQ2  H8    H  H     0   0.234  -1.4326  -1.6540   1.2370
 UQ2  H101  H  HCH3  0   0.243  -3.3525   1.5941   1.4964
 UQ2  H102  H  HCH3  0   0.233  -3.0633   1.6147   3.2328
 UQ2  H103  H  HCH3  0   0.244  -1.8594   2.2606   2.1328
 UQ2  H111  H  HCH2  0   0.228  -1.8864  -0.3083   4.3024
 UQ2  H112  H  HCH2  0   0.236  -0.8062  -1.3103   3.3476
 UQ2  H121  H  HCH2  0   0.237   0.6680   0.6780   2.9543
 UQ2  H122  H  HCH2  0   0.236  -0.4049   1.6635   3.9276
 UQ2  H13   H  H     0   0.220   0.0330   0.2489   5.9475
 UQ2  H151  H  HCH3  0   0.230   2.7719  -1.6844   6.5290
 UQ2  H152  H  HCH3  0   0.231   3.2890  -0.0449   6.8562
 UQ2  H153  H  HCH3  0   0.236   1.6683  -0.5623   7.3311
 UQ2  H161  H  HCH3  0   0.239   2.5676   0.0733   3.1547
 UQ2  H162  H  HCH3  0   0.233   3.8447   0.1755   4.3651
 UQ2  H163  H  HCH3  0   0.235   3.1810  -1.3847   3.9256

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
 UQ2  C1   C2    single  1.485  0.020  1.485
 UQ2  C1   C6    single  1.485  0.020  1.485
 UQ2  C1   O1    double  1.212  0.020  1.212
 UQ2  C2   C3    double  1.339  0.020  1.339
 UQ2  C2   O2    single  1.342  0.020  1.342
 UQ2  C3   C4    single  1.486  0.020  1.486
 UQ2  C3   O3    single  1.342  0.020  1.342
 UQ2  C4   C5    single  1.487  0.020  1.487
 UQ2  C4   O4    double  1.212  0.020  1.212
 UQ2  C5   C6    double  1.345  0.020  1.345
 UQ2  C5   CM5   single  1.498  0.020  1.498
 UQ2  C6   C7    single  1.502  0.020  1.502
 UQ2  CM2  O2    single  1.428  0.020  1.428
 UQ2  CM2  H2M1  single  0.970  0.020  1.090
 UQ2  CM2  H2M2  single  0.970  0.020  1.090
 UQ2  CM2  H2M3  single  0.970  0.020  1.090
 UQ2  CM3  O3    single  1.427  0.020  1.427
 UQ2  CM3  H3M1  single  0.970  0.020  1.090
 UQ2  CM3  H3M2  single  0.970  0.020  1.090
 UQ2  CM3  H3M3  single  0.970  0.020  1.090
 UQ2  CM5  H5M1  single  0.970  0.020  1.090
 UQ2  CM5  H5M2  single  0.970  0.020  1.090
 UQ2  CM5  H5M3  single  0.970  0.020  1.090
 UQ2  C7   C8    single  1.504  0.020  1.504
 UQ2  C7   H71   single  0.970  0.020  1.090
 UQ2  C7   H72   single  0.970  0.020  1.090
 UQ2  C8   C9    double  1.335  0.020  1.335
 UQ2  C8   H8    single  0.930  0.020  1.080
 UQ2  C9   C10   single  1.500  0.020  1.500
 UQ2  C9   C11   single  1.505  0.020  1.505
 UQ2  C10  H101  single  0.970  0.020  1.090
 UQ2  C10  H102  single  0.970  0.020  1.090
 UQ2  C10  H103  single  0.970  0.020  1.090
 UQ2  C11  C12   single  1.536  0.020  1.536
 UQ2  C11  H111  single  0.970  0.020  1.090
 UQ2  C11  H112  single  0.970  0.020  1.090
 UQ2  C12  C13   single  1.497  0.020  1.497
 UQ2  C12  H121  single  0.970  0.020  1.090
 UQ2  C12  H122  single  0.970  0.020  1.090
 UQ2  C13  C14   double  1.336  0.020  1.336
 UQ2  C13  H13   single  0.930  0.020  1.080
 UQ2  C14  C15   single  1.501  0.020  1.501
 UQ2  C14  C16   single  1.500  0.020  1.500
 UQ2  C15  H151  single  0.970  0.020  1.090
 UQ2  C15  H152  single  0.970  0.020  1.090
 UQ2  C15  H153  single  0.970  0.020  1.090
 UQ2  C16  H161  single  0.970  0.020  1.090
 UQ2  C16  H162  single  0.970  0.020  1.090
 UQ2  C16  H163  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
 UQ2  O1    C1   C6    121.52  3.000
 UQ2  O1    C1   C2    119.47  3.000
 UQ2  C6    C1   C2    119.00  3.000
 UQ2  O2    C2   C3    122.16  3.000
 UQ2  O2    C2   C1    117.43  3.000
 UQ2  C3    C2   C1    120.41  3.000
 UQ2  O3    C3   C4    117.19  3.000
 UQ2  O3    C3   C2    122.18  3.000
 UQ2  C4    C3   C2    120.61  3.000
 UQ2  O4    C4   C5    121.66  3.000
 UQ2  O4    C4   C3    119.14  3.000
 UQ2  C5    C4   C3    119.20  3.000
 UQ2  CM5   C5   C6    122.87  3.000
 UQ2  CM5   C5   C4    117.17  3.000
 UQ2  C6    C5   C4    119.97  3.000
 UQ2  C7    C6   C5    123.14  3.000
 UQ2  C7    C6   C1    116.00  3.000
 UQ2  C5    C6   C1    120.78  3.000
 UQ2  H2M3  CM2  H2M2  109.22  3.000
 UQ2  H2M3  CM2  H2M1  108.93  3.000
 UQ2  H2M2  CM2  H2M1  108.98  3.000
 UQ2  H2M3  CM2  O2    111.72  3.000
 UQ2  H2M2  CM2  O2    111.11  3.000
 UQ2  H2M1  CM2  O2    106.80  3.000
 UQ2  H3M3  CM3  H3M2  109.13  3.000
 UQ2  H3M3  CM3  H3M1  108.89  3.000
 UQ2  H3M2  CM3  H3M1  109.01  3.000
 UQ2  H3M3  CM3  O3    111.79  3.000
 UQ2  H3M2  CM3  O3    111.13  3.000
 UQ2  H3M1  CM3  O3    106.81  3.000
 UQ2  H5M3  CM5  H5M2  107.20  3.000
 UQ2  H5M3  CM5  H5M1  107.87  3.000
 UQ2  H5M2  CM5  H5M1  107.70  3.000
 UQ2  H5M3  CM5  C5    111.08  3.000
 UQ2  H5M2  CM5  C5    111.01  3.000
 UQ2  H5M1  CM5  C5    111.79  3.000
 UQ2  H72   C7   H71   106.73  3.000
 UQ2  H72   C7   C8    109.53  3.000
 UQ2  H71   C7   C8    111.68  3.000
 UQ2  H72   C7   C6    109.51  3.000
 UQ2  H71   C7   C6    109.87  3.000
 UQ2  C8    C7   C6    109.46  3.000
 UQ2  H8    C8   C9    117.81  3.000
 UQ2  H8    C8   C7    114.41  3.000
 UQ2  C9    C8   C7    127.77  3.000
 UQ2  C11   C9   C10   115.48  3.000
 UQ2  C11   C9   C8    119.88  3.000
 UQ2  C10   C9   C8    124.63  3.000
 UQ2  H103  C10  H102  106.87  3.000
 UQ2  H103  C10  H101  107.22  3.000
 UQ2  H102  C10  H101  107.73  3.000
 UQ2  H103  C10  C9    111.05  3.000
 UQ2  H102  C10  C9    110.40  3.000
 UQ2  H101  C10  C9    113.28  3.000
 UQ2  H112  C11  H111  106.65  3.000
 UQ2  H112  C11  C12   108.89  3.000
 UQ2  H111  C11  C12   108.58  3.000
 UQ2  H112  C11  C9    110.00  3.000
 UQ2  H111  C11  C9    109.35  3.000
 UQ2  C12   C11  C9    113.15  3.000
 UQ2  H122  C12  H121  106.51  3.000
 UQ2  H122  C12  C13   109.02  3.000
 UQ2  H121  C12  C13   111.74  3.000
 UQ2  H122  C12  C11   109.21  3.000
 UQ2  H121  C12  C11   109.04  3.000
 UQ2  C13   C12  C11   111.19  3.000
 UQ2  H13   C13  C14   117.34  3.000
 UQ2  H13   C13  C12   114.49  3.000
 UQ2  C14   C13  C12   128.14  3.000
 UQ2  C16   C14  C15   114.34  3.000
 UQ2  C16   C14  C13   124.69  3.000
 UQ2  C15   C14  C13   120.97  3.000
 UQ2  H153  C15  H152  108.03  3.000
 UQ2  H153  C15  H151  108.04  3.000
 UQ2  H152  C15  H151  106.32  3.000
 UQ2  H153  C15  C14   112.22  3.000
 UQ2  H152  C15  C14   111.06  3.000
 UQ2  H151  C15  C14   110.92  3.000
 UQ2  H163  C16  H162  106.45  3.000
 UQ2  H163  C16  H161  107.50  3.000
 UQ2  H162  C16  H161  107.85  3.000
 UQ2  H163  C16  C14   110.75  3.000
 UQ2  H162  C16  C14   110.50  3.000
 UQ2  H161  C16  C14   113.48  3.000
 UQ2  CM2   O2   C2    115.11  3.000
 UQ2  CM3   O3   C3    115.18  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
 UQ2  Var_01  C8    C7   C6   C1    -82.78  30.0  3
 UQ2  Var_02  H5M1  CM5  C5   C4     -2.51  30.0  3
 UQ2  Var_03  C9    C8   C7   C6    117.03  30.0  3
 UQ2  Var_04  H2M1  CM2  O2   C2   -178.81  30.0  3
 UQ2  Var_05  H3M1  CM3  O3   C3   -179.46  30.0  3
 UQ2  Var_06  C10   C9   C8   C7      0.90   0.0  2
 UQ2  Var_07  C15   C14  C13  C12  -178.15   0.0  2
 UQ2  Var_08  C12   C11  C9   C8    117.59  30.0  3
 UQ2  Var_09  C13   C12  C11  C9    178.78  30.0  3
 UQ2  Var_10  C14   C13  C12  C11   115.38  30.0  3
 UQ2  Var_11  H101  C10  C9   C8     18.29  30.0  3
 UQ2  Var_12  H151  C15  C14  C13   121.62  30.0  3
 UQ2  Var_13  H161  C16  C14  C13     6.37  30.0  3

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
 UQ2  plan-1  C1   0.020
 UQ2  plan-1  C2   0.020
 UQ2  plan-1  C3   0.020
 UQ2  plan-1  C4   0.020
 UQ2  plan-1  C5   0.020
 UQ2  plan-1  C6   0.020
 UQ2  plan-1  CM5  0.020
 UQ2  plan-1  C7   0.020
 UQ2  plan-1  O1   0.020
 UQ2  plan-1  O2   0.020
 UQ2  plan-1  O3   0.020
 UQ2  plan-1  O4   0.020
 UQ2  plan-2  C7   0.020
 UQ2  plan-2  C8   0.020
 UQ2  plan-2  C9   0.020
 UQ2  plan-2  C10  0.020
 UQ2  plan-2  C11  0.020
 UQ2  plan-2  H8   0.020
 UQ2  plan-3  C12  0.020
 UQ2  plan-3  C13  0.020
 UQ2  plan-3  C14  0.020
 UQ2  plan-3  C15  0.020
 UQ2  plan-3  C16  0.020
 UQ2  plan-3  H13  0.020

