# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 16:04:05 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(ccc2c1)C(=O)CC(C)=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
 LL8  LL8  1-(6-methoxynaphthalen-2-yl)butane-1,3-dione  ligand  32  18  .  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_LL8
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
 LL8  C1    C  CR16  0  -0.151   2.2478   1.5269  -0.1430
 LL8  O1    O  O     0  -0.475  -2.7794   1.5220  -0.7779
 LL8  C2    C  CR16  0  -0.449   3.5576   1.1765  -0.0266
 LL8  O2    O  O     0  -0.435  -4.7338   0.7457   1.2667
 LL8  C3    C  CR6   0   0.496   3.9203  -0.1847   0.1206
 LL8  O3    O  O2    0  -0.483   5.1854  -0.6053   0.2043
 LL8  C4    C  CR16  0  -0.494   2.9383  -1.1524   0.1751
 LL8  C5    C  CR66  0   0.266   1.5828  -0.8049   0.0481
 LL8  C6    C  CR66  0  -0.080   1.2222   0.5571  -0.1208
 LL8  C7    C  CR16  0  -0.330  -0.1305   0.9011  -0.2764
 LL8  C8    C  CR6   0   0.106  -1.1212  -0.0553  -0.2595
 LL8  C9    C  CR16  0  -0.359  -0.7496  -1.4160  -0.0881
 LL8  C10   C  CR16  0  -0.253   0.5566  -1.7765   0.0495
 LL8  C11   C  C     0   0.361  -2.5173   0.3756  -0.4731
 LL8  C12   C  CH2   0  -0.708  -3.6526  -0.6229  -0.3551
 LL8  C13   C  C     0   0.464  -4.8196  -0.1649   0.4961
 LL8  C14   C  CH3   0  -0.823  -6.0752  -0.9776   0.3248
 LL8  C31   C  CH3   0  -0.438   6.2292   0.3478   0.2479
 LL8  H1    H  HCR6  0   0.279   1.9887   2.5692  -0.2766
 LL8  H2    H  HCR6  0   0.260   4.3082   1.9528  -0.0645
 LL8  H4    H  HCR6  0   0.232   3.2198  -2.1937   0.2888
 LL8  H7    H  HCR6  0   0.267  -0.3876   1.9438  -0.4157
 LL8  H9    H  HCR6  0   0.275  -1.4968  -2.1959  -0.0901
 LL8  H10   H  HCR6  0   0.271   0.8198  -2.8194   0.1721
 LL8  H12   H  HCH2  0   0.308  -4.0150  -0.8431  -1.3645
 LL8  H12A  H  HCH2  0   0.320  -3.3598  -1.5885   0.0602
 LL8  H14   H  HCH3  0   0.285  -6.8579  -0.6597   1.0092
 LL8  H14A  H  HCH3  0   0.263  -6.4385  -0.8927  -0.7039
 LL8  H14B  H  HCH3  0   0.269  -5.8639  -2.0360   0.4890
 LL8  H31   H  HCH3  0   0.275   7.1465  -0.2125   0.3811
 LL8  H31A  H  HCH3  0   0.225   6.2976   0.9186  -0.6813
 LL8  H31B  H  HCH3  0   0.259   6.1100   1.0422   1.0852

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
 LL8  C2   C1    aromatic  1.361  0.020  1.361
 LL8  C1   C6    aromatic  1.412  0.020  1.412
 LL8  C1   H1    single    0.930  0.020  1.080
 LL8  C11  O1    double    1.215  0.020  1.215
 LL8  C2   C3    aromatic  1.416  0.020  1.416
 LL8  C2   H2    single    0.930  0.020  1.080
 LL8  O2   C13   double    1.196  0.020  1.196
 LL8  O3   C3    single    1.336  0.020  1.336
 LL8  C3   C4    aromatic  1.380  0.020  1.380
 LL8  O3   C31   single    1.414  0.020  1.414
 LL8  C4   C5    aromatic  1.405  0.020  1.405
 LL8  C4   H4    single    0.930  0.020  1.080
 LL8  C6   C5    aromatic  1.419  0.020  1.419
 LL8  C5   C10   aromatic  1.413  0.020  1.413
 LL8  C6   C7    aromatic  1.404  0.020  1.404
 LL8  C7   C8    aromatic  1.377  0.020  1.377
 LL8  C7   H7    single    0.930  0.020  1.080
 LL8  C8   C11   single    1.477  0.020  1.477
 LL8  C8   C9    aromatic  1.421  0.020  1.421
 LL8  C10  C9    aromatic  1.362  0.020  1.362
 LL8  C9   H9    single    0.930  0.020  1.080
 LL8  C10  H10   single    0.930  0.020  1.080
 LL8  C12  C11   single    1.517  0.020  1.517
 LL8  C13  C12   single    1.515  0.020  1.515
 LL8  C12  H12   single    0.970  0.020  1.090
 LL8  C12  H12A  single    0.970  0.020  1.090
 LL8  C13  C14   single    1.505  0.020  1.505
 LL8  C14  H14   single    0.970  0.020  1.090
 LL8  C14  H14A  single    0.970  0.020  1.090
 LL8  C14  H14B  single    0.970  0.020  1.090
 LL8  C31  H31   single    0.970  0.020  1.090
 LL8  C31  H31A  single    0.970  0.020  1.090
 LL8  C31  H31B  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
 LL8  H1    C1   C6    119.32  3.000
 LL8  H1    C1   C2    119.27  3.000
 LL8  C6    C1   C2    121.40  3.000
 LL8  H2    C2   C3    121.08  3.000
 LL8  H2    C2   C1    118.73  3.000
 LL8  C3    C2   C1    120.19  3.000
 LL8  C4    C3   O3    116.79  3.000
 LL8  C4    C3   C2    119.73  3.000
 LL8  O3    C3   C2    123.48  3.000
 LL8  C31   O3   C3    119.26  3.000
 LL8  H4    C4   C5    119.82  3.000
 LL8  H4    C4   C3    119.52  3.000
 LL8  C5    C4   C3    120.64  3.000
 LL8  C10   C5   C6    118.39  3.000
 LL8  C10   C5   C4    122.04  3.000
 LL8  C6    C5   C4    119.56  3.000
 LL8  C7    C6   C5    119.54  3.000
 LL8  C7    C6   C1    121.99  3.000
 LL8  C5    C6   C1    118.47  3.000
 LL8  H7    C7   C8    119.97  3.000
 LL8  H7    C7   C6    118.60  3.000
 LL8  C8    C7   C6    121.42  3.000
 LL8  C11   C8   C9    122.97  3.000
 LL8  C9    C8   C7    118.58  3.000
 LL8  C11   C8   C7    118.40  3.000
 LL8  H9    C9   C10   118.20  3.000
 LL8  H9    C9   C8    120.69  3.000
 LL8  C10   C9   C8    121.09  3.000
 LL8  H10   C10  C9    119.97  3.000
 LL8  H10   C10  C5    119.07  3.000
 LL8  C9    C10  C5    120.96  3.000
 LL8  C12   C11  C8    120.29  3.000
 LL8  C12   C11  O1    118.64  3.000
 LL8  C8    C11  O1    121.05  3.000
 LL8  H12A  C12  H12   105.17  3.000
 LL8  H12A  C12  C13   105.09  3.000
 LL8  H12   C12  C13   108.88  3.000
 LL8  H12A  C12  C11   114.30  3.000
 LL8  H12   C12  C11   107.97  3.000
 LL8  C13   C12  C11   114.91  3.000
 LL8  C14   C13  C12   114.54  3.000
 LL8  C14   C13  O2    122.96  3.000
 LL8  C12   C13  O2    122.47  3.000
 LL8  H14B  C14  H14A  106.31  3.000
 LL8  H14B  C14  H14   109.16  3.000
 LL8  H14A  C14  H14   109.27  3.000
 LL8  H14B  C14  C13   110.17  3.000
 LL8  H14A  C14  C13   109.99  3.000
 LL8  H14   C14  C13   111.78  3.000
 LL8  H31B  C31  H31A  109.02  3.000
 LL8  H31B  C31  H31   109.05  3.000
 LL8  H31A  C31  H31   108.78  3.000
 LL8  H31B  C31  O3    111.77  3.000
 LL8  H31A  C31  O3    111.84  3.000
 LL8  H31   C31  O3    106.28  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
 LL8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 LL8  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 LL8  CONST_03  C10  C5   C6   C1   180.00   0.0  0
 LL8  CONST_04  C8   C7   C6   C1   180.00   0.0  0
 LL8  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 LL8  CONST_06  C7   C6   C1   C2   180.00   0.0  0
 LL8  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 LL8  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 LL8  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 LL8  CONST_10  C10  C5   C4   C3   180.00   0.0  0
 LL8  CONST_11  C7   C6   C5   C4   180.00   0.0  0
 LL8  CONST_12  C9   C10  C5   C4   180.00   0.0  0
 LL8  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 LL8  CONST_14  C8   C9   C10  C5     0.00   0.0  0
 LL8  CONST_15  C9   C10  C5   C6     0.00   0.0  0
 LL8  CONST_16  C9   C8   C7   C6     0.00   0.0  0
 LL8  CONST_17  C10  C5   C6   C7     0.00   0.0  0
 LL8  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 LL8  CONST_19  O3   C3   C2   C1   180.00   0.0  0
 LL8  CONST_20  C5   C4   C3   O3   180.00   0.0  0
 LL8  CONST_21  C11  C8   C7   C6   180.00   0.0  0
 LL8  CONST_22  C11  C8   C9   C10  180.00   0.0  0
 LL8  CONST_23  H7   C7   C6   C1     0.00   0.0  0
 LL8  CONST_24  H4   C4   C3   C2   180.00   0.0  0
 LL8  CONST_25  H1   C1   C2   C3   180.00   0.0  0
 LL8  CONST_26  H2   C2   C3   C4   180.00   0.0  0
 LL8  CONST_27  H10  C10  C5   C4     0.00   0.0  0
 LL8  CONST_28  H9   C9   C10  C5   180.00   0.0  0
 LL8  Var_01    C7   C8   C11  O1     6.65  30.0  2
 LL8  Var_02    C13  C12  C11  C8   131.86  30.0  1
 LL8  Var_03    H31  C31  O3   C3   176.28  30.0  3
 LL8  Var_04    C11  C12  C13  O2   -17.20  30.0  3
 LL8  Var_05    H14  C14  C13  O2    -2.39  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
 LL8  plan-1  C1   0.020
 LL8  plan-1  C2   0.020
 LL8  plan-1  C3   0.020
 LL8  plan-1  O3   0.020
 LL8  plan-1  C4   0.020
 LL8  plan-1  C5   0.020
 LL8  plan-1  C6   0.020
 LL8  plan-1  C7   0.020
 LL8  plan-1  C8   0.020
 LL8  plan-1  C9   0.020
 LL8  plan-1  C10  0.020
 LL8  plan-1  C11  0.020
 LL8  plan-1  H1   0.020
 LL8  plan-1  H2   0.020
 LL8  plan-1  H4   0.020
 LL8  plan-1  H7   0.020
 LL8  plan-1  H9   0.020
 LL8  plan-1  H10  0.020
 LL8  plan-2  O1   0.020
 LL8  plan-2  C8   0.020
 LL8  plan-2  C11  0.020
 LL8  plan-2  C12  0.020
 LL8  plan-3  O2   0.020
 LL8  plan-3  C12  0.020
 LL8  plan-3  C13  0.020
 LL8  plan-3  C14  0.020

