# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:16:25 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(ccc2c1)C(=O)/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
 LLK  LLK  (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one  ligand  31  17  .  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_LLK
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
 LLK  C1    C  CR16  0  -0.287  -1.9376  -1.5446  -0.0167
 LLK  O1    O  O     0  -0.419   3.1287  -1.7528   0.4716
 LLK  C2    C  CR16  0  -0.377  -3.2426  -1.1383  -0.0466
 LLK  C3    C  CR6   0   0.406  -3.5565   0.2429  -0.0108
 LLK  O3    O  O2    0  -0.468  -4.8135   0.7125  -0.0343
 LLK  C4    C  CR16  0  -0.428  -2.5436   1.1754   0.0516
 LLK  C5    C  CR66  0   0.140  -1.1980   0.7714   0.0828
 LLK  C6    C  CR66  0   0.120  -0.8786  -0.6125   0.0504
 LLK  C7    C  CR16  0  -0.333   0.4691  -1.0168   0.0912
 LLK  C8    C  CR6   0  -0.020   1.4918  -0.0970   0.1406
 LLK  C9    C  CR16  0  -0.294   1.1660   1.2843   0.1677
 LLK  C10   C  CR16  0  -0.305  -0.1325   1.7034   0.1481
 LLK  C11   C  C     0   0.337   2.8951  -0.5891   0.1886
 LLK  C12   C  C1    0  -0.363   3.9796   0.3601  -0.1292
 LLK  C13   C  C1    0  -0.154   5.2645   0.0577   0.0779
 LLK  C14   C  CH3   0  -0.715   6.4051   0.9592  -0.2260
 LLK  C31   C  CH3   0  -0.440  -5.8957  -0.1993  -0.0853
 LLK  H1    H  HCR6  0   0.266  -1.7097  -2.6031  -0.0435
 LLK  H2    H  HCR6  0   0.288  -4.0220  -1.8854  -0.0970
 LLK  H4    H  HCR6  0   0.263  -2.7861   2.2314   0.0785
 LLK  H7    H  HCR6  0   0.259   0.6919  -2.0770   0.0724
 LLK  H9    H  HCR6  0   0.258   1.9467   2.0297   0.2293
 LLK  H10   H  HCR6  0   0.258  -0.3580   2.7621   0.1841
 LLK  H12   H  H     0   0.263   3.7234   1.3236  -0.5516
 LLK  H31   H  HCH3  0   0.263  -6.8007   0.4027  -0.0909
 LLK  H31A  H  HCH3  0   0.233  -5.8764  -0.8081  -0.9922
 LLK  H31B  H  HCH3  0   0.233  -5.9193  -0.8565   0.7870
 LLK  H14   H  HCH3  0   0.255   7.1143   0.4642  -0.8927
 LLK  H14A  H  HCH3  0   0.246   6.0857   1.8926  -0.6867
 LLK  H14B  H  HCH3  0   0.255   6.9572   1.1918   0.6875
 LLK  H13   H  H     0   0.262   5.5148  -0.9078   0.5069

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
 LLK  C6    C1    aromatic  1.412  0.020  1.412
 LLK  H1    C1    single    0.930  0.020  1.080
 LLK  C1    C2    aromatic  1.367  0.020  1.367
 LLK  O1    C11   double    1.220  0.020  1.220
 LLK  C2    C3    aromatic  1.417  0.020  1.417
 LLK  C2    H2    single    0.930  0.020  1.080
 LLK  C4    C3    aromatic  1.378  0.020  1.378
 LLK  C3    O3    single    1.342  0.020  1.342
 LLK  O3    C31   single    1.416  0.020  1.416
 LLK  C5    C4    aromatic  1.405  0.020  1.405
 LLK  C4    H4    single    0.930  0.020  1.080
 LLK  C10   C5    aromatic  1.417  0.020  1.417
 LLK  C6    C5    aromatic  1.421  0.020  1.421
 LLK  C7    C6    aromatic  1.408  0.020  1.408
 LLK  C8    C7    aromatic  1.376  0.020  1.376
 LLK  H7    C7    single    0.930  0.020  1.080
 LLK  C11   C8    single    1.488  0.020  1.488
 LLK  C8    C9    aromatic  1.419  0.020  1.419
 LLK  H9    C9    single    0.930  0.020  1.080
 LLK  C9    C10   aromatic  1.365  0.020  1.365
 LLK  C10   H10   single    0.930  0.020  1.080
 LLK  C12   C11   single    1.476  0.020  1.476
 LLK  C13   C12   double    1.336  0.020  1.336
 LLK  C12   H12   single    0.930  0.020  1.080
 LLK  C14   C13   single    1.485  0.020  1.485
 LLK  C13   H13   single    0.930  0.020  1.080
 LLK  H14   C14   single    0.970  0.020  1.090
 LLK  H14B  C14   single    0.970  0.020  1.090
 LLK  C14   H14A  single    0.970  0.020  1.090
 LLK  H31A  C31   single    0.970  0.020  1.090
 LLK  H31B  C31   single    0.970  0.020  1.090
 LLK  C31   H31   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
 LLK  H1    C1   C6    119.24  3.000
 LLK  H1    C1   C2    119.39  3.000
 LLK  C6    C1   C2    121.38  3.000
 LLK  H2    C2   C3    121.01  3.000
 LLK  H2    C2   C1    118.95  3.000
 LLK  C3    C2   C1    120.04  3.000
 LLK  C4    C3   O3    116.89  3.000
 LLK  O3    C3   C2    123.24  3.000
 LLK  C4    C3   C2    119.86  3.000
 LLK  C31   O3   C3    119.41  3.000
 LLK  H4    C4   C5    119.58  3.000
 LLK  H4    C4   C3    119.74  3.000
 LLK  C5    C4   C3    120.68  3.000
 LLK  C10   C5   C6    118.21  3.000
 LLK  C6    C5   C4    119.66  3.000
 LLK  C10   C5   C4    122.13  3.000
 LLK  C7    C6   C5    119.63  3.000
 LLK  C7    C6   C1    121.98  3.000
 LLK  C5    C6   C1    118.39  3.000
 LLK  H7    C7   C8    120.11  3.000
 LLK  H7    C7   C6    118.52  3.000
 LLK  C8    C7   C6    121.36  3.000
 LLK  C11   C8   C9    122.52  3.000
 LLK  C9    C8   C7    118.72  3.000
 LLK  C11   C8   C7    118.75  3.000
 LLK  H9    C9   C10   118.43  3.000
 LLK  C10   C9   C8    121.13  3.000
 LLK  H9    C9   C8    120.42  3.000
 LLK  H10   C10  C9    119.86  3.000
 LLK  H10   C10  C5    119.20  3.000
 LLK  C9    C10  C5    120.94  3.000
 LLK  C12   C11  C8    118.26  3.000
 LLK  C12   C11  O1    121.51  3.000
 LLK  C8    C11  O1    120.23  3.000
 LLK  H12   C12  C13   119.30  3.000
 LLK  H12   C12  C11   118.85  3.000
 LLK  C13   C12  C11   121.85  3.000
 LLK  H13   C13  C14   116.33  3.000
 LLK  H13   C13  C12   118.96  3.000
 LLK  C14   C13  C12   124.71  3.000
 LLK  H14B  C14  H14A  108.63  3.000
 LLK  H14A  C14  H14   108.71  3.000
 LLK  H14B  C14  H14   106.19  3.000
 LLK  H14A  C14  C13   112.43  3.000
 LLK  H14B  C14  C13   110.26  3.000
 LLK  H14   C14  C13   110.40  3.000
 LLK  H31B  C31  H31A  109.15  3.000
 LLK  H31B  C31  H31   108.62  3.000
 LLK  H31A  C31  H31   108.61  3.000
 LLK  H31   C31  O3    106.25  3.000
 LLK  H31B  C31  O3    112.03  3.000
 LLK  H31A  C31  O3    112.04  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
 LLK  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 LLK  CONST_02  C10   C5   C6   C1    180.00   0.0  0
 LLK  CONST_03  C8    C7   C6   C1    180.00   0.0  0
 LLK  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 LLK  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 LLK  CONST_06  C7    C6   C1   C2    180.00   0.0  0
 LLK  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 LLK  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 LLK  CONST_09  C10   C5   C4   C3    180.00   0.0  0
 LLK  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 LLK  CONST_11  C9    C10  C5   C4    180.00   0.0  0
 LLK  CONST_12  C7    C6   C5   C4    180.00   0.0  0
 LLK  CONST_13  C8    C9   C10  C5      0.00   0.0  0
 LLK  CONST_14  C8    C7   C6   C5      0.00   0.0  0
 LLK  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 LLK  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 LLK  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 LLK  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 LLK  CONST_19  O3    C3   C2   C1    180.00   0.0  0
 LLK  CONST_20  C5    C4   C3   O3    180.00   0.0  0
 LLK  CONST_21  C11   C8   C7   C6    180.00   0.0  0
 LLK  CONST_22  C11   C8   C9   C10   180.00   0.0  0
 LLK  CONST_23  H7    C7   C6   C1      0.00   0.0  0
 LLK  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 LLK  CONST_25  H1    C1   C2   C3    180.00   0.0  0
 LLK  CONST_26  H2    C2   C3   C4    180.00   0.0  0
 LLK  CONST_27  H10   C10  C5   C4      0.00   0.0  0
 LLK  CONST_28  H9    C9   C10  C5    180.00   0.0  0
 LLK  Var_01    C7    C8   C11  O1    -15.79  30.0  2
 LLK  Var_02    C13   C12  C11  C8    170.08  30.0  3
 LLK  Var_03    H31A  C31  O3   C3    -61.82  30.0  3
 LLK  Var_04    C14   C13  C12  C11   179.60   0.0  2
 LLK  Var_05    H14   C14  C13  C12  -124.28  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
 LLK  plan-1  C1   0.020
 LLK  plan-1  C2   0.020
 LLK  plan-1  C3   0.020
 LLK  plan-1  O3   0.020
 LLK  plan-1  C4   0.020
 LLK  plan-1  C5   0.020
 LLK  plan-1  C6   0.020
 LLK  plan-1  C7   0.020
 LLK  plan-1  C8   0.020
 LLK  plan-1  C9   0.020
 LLK  plan-1  C10  0.020
 LLK  plan-1  C11  0.020
 LLK  plan-1  H1   0.020
 LLK  plan-1  H2   0.020
 LLK  plan-1  H4   0.020
 LLK  plan-1  H7   0.020
 LLK  plan-1  H9   0.020
 LLK  plan-1  H10  0.020
 LLK  plan-2  O1   0.020
 LLK  plan-2  C8   0.020
 LLK  plan-2  C11  0.020
 LLK  plan-2  C12  0.020
 LLK  plan-3  C11  0.020
 LLK  plan-3  C12  0.020
 LLK  plan-3  C13  0.020
 LLK  plan-3  C14  0.020
 LLK  plan-3  H12  0.020
 LLK  plan-3  H13  0.020

