# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 22:19:31 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-(3,5-dimethoxyphenyl)decan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)c1cc(OC)cc(OC)c1
#
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
 ZJ0  ZJ0  1-(3,5-dimethoxyphenyl)decan-1-one  ligand  49  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZJ0
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
 ZJ0  O8   O  O     0  -0.396    0.9944  -2.3008  -0.0375
 ZJ0  C1   C  C     0   0.383    1.1336  -1.0964  -0.0269
 ZJ0  C2   C  CR6   0   0.026    2.5080  -0.5021  -0.0221
 ZJ0  C7   C  CR16  0  -0.406    3.5972  -1.3669  -0.0319
 ZJ0  C6   C  CR6   0   0.445    4.8872  -0.8499  -0.0279
 ZJ0  O19  O  O2    0  -0.473    5.8859  -1.7499  -0.0398
 ZJ0  C21  C  CH3   0  -0.441    7.2236  -1.2904  -0.0386
 ZJ0  C5   C  CR16  0  -0.532    5.0974   0.5297  -0.0117
 ZJ0  C4   C  CR6   0   0.460    3.9986   1.3868  -0.0018
 ZJ0  O18  O  O2    0  -0.472    4.1025   2.7269   0.0134
 ZJ0  C20  C  CH3   0  -0.442    5.3902   3.3122   0.0279
 ZJ0  C3   C  CR16  0  -0.438    2.7033   0.8742  -0.0072
 ZJ0  C9   C  CH2   0  -0.587   -0.0540  -0.1681  -0.0186
 ZJ0  C10  C  CH2   0  -0.411   -1.3995  -0.8760  -0.0191
 ZJ0  C11  C  CH2   0  -0.416   -2.5638   0.1071  -0.0158
 ZJ0  C12  C  CH2   0  -0.413   -3.9188  -0.5893  -0.0073
 ZJ0  C13  C  CH2   0  -0.412   -5.0961   0.3778  -0.0088
 ZJ0  C14  C  CH2   0  -0.412   -6.4475  -0.3260   0.0007
 ZJ0  C15  C  CH2   0  -0.406   -7.6294   0.6355   0.0006
 ZJ0  C16  C  CH2   0  -0.419   -8.9803  -0.0703   0.0087
 ZJ0  C17  C  CH3   0  -0.663  -10.1533   0.9004   0.0095
 ZJ0  H1   H  HCR6  0   0.261    3.4524  -2.4389  -0.0438
 ZJ0  H2   H  HCH3  0   0.264    7.8528  -2.1767  -0.0513
 ZJ0  H3   H  HCH3  0   0.231    7.4493  -0.6870  -0.9218
 ZJ0  H4   H  HCH3  0   0.231    7.4548  -0.7079   0.8570
 ZJ0  H5   H  HCR6  0   0.309    6.1023   0.9283  -0.0085
 ZJ0  H6   H  HCH3  0   0.264    5.2392   4.3885   0.0410
 ZJ0  H7   H  HCH3  0   0.232    5.9575   3.0245   0.9165
 ZJ0  H8   H  HCH3  0   0.232    5.9680   3.0479  -0.8610
 ZJ0  H9   H  HCR6  0   0.266    1.8737   1.5679  -0.0001
 ZJ0  H10  H  HCH2  0   0.269    0.0280   0.4894   0.8542
 ZJ0  H11  H  HCH2  0   0.269    0.0244   0.4986  -0.8848
 ZJ0  H12  H  HCH2  0   0.223   -1.4777  -1.5251  -0.8953
 ZJ0  H13  H  HCH2  0   0.223   -1.4756  -1.5290   0.8545
 ZJ0  H14  H  HCH2  0   0.211   -2.4864   0.7638   0.8578
 ZJ0  H15  H  HCH2  0   0.211   -2.4943   0.7603  -0.8927
 ZJ0  H16  H  HCH2  0   0.208   -3.9923  -1.2502  -0.8782
 ZJ0  H17  H  HCH2  0   0.208   -3.9865  -1.2397   0.8720
 ZJ0  H18  H  HCH2  0   0.207   -5.0241   1.0389   0.8621
 ZJ0  H19  H  HCH2  0   0.207   -5.0303   1.0284  -0.8881
 ZJ0  H20  H  HCH2  0   0.206   -6.5186  -0.9877  -0.8700
 ZJ0  H21  H  HCH2  0   0.206   -6.5111  -0.9769   0.8798
 ZJ0  H22  H  HCH2  0   0.206   -7.5604   1.2956   0.8727
 ZJ0  H23  H  HCH2  0   0.206   -7.5668   1.2884  -0.8775
 ZJ0  H24  H  HCH2  0   0.210   -9.0490  -0.7295  -0.8625
 ZJ0  H25  H  HCH2  0   0.210   -9.0419  -0.7222   0.8860
 ZJ0  H26  H  HCH3  0   0.216  -10.1262   1.5478   0.8879
 ZJ0  H27  H  HCH3  0   0.216  -10.1324   1.5423  -0.8732
 ZJ0  H28  H  HCH3  0   0.225  -11.1099   0.3767   0.0144

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
 ZJ0  C16  C17  single    1.523  0.020  1.523
 ZJ0  C16  C15  single    1.524  0.020  1.524
 ZJ0  C15  C14  single    1.524  0.020  1.524
 ZJ0  C20  O18  single    1.415  0.020  1.415
 ZJ0  C14  C13  single    1.524  0.020  1.524
 ZJ0  O18  C4   single    1.344  0.020  1.344
 ZJ0  C13  C12  single    1.524  0.020  1.524
 ZJ0  C12  C11  single    1.524  0.020  1.524
 ZJ0  C4   C5   aromatic  1.394  0.020  1.394
 ZJ0  C4   C3   aromatic  1.393  0.020  1.393
 ZJ0  C5   C6   aromatic  1.396  0.020  1.396
 ZJ0  C3   C2   aromatic  1.390  0.020  1.390
 ZJ0  C10  C11  single    1.524  0.020  1.524
 ZJ0  C10  C9   single    1.520  0.020  1.520
 ZJ0  C6   O19  single    1.344  0.020  1.344
 ZJ0  C6   C7   aromatic  1.390  0.020  1.390
 ZJ0  C2   C7   aromatic  1.391  0.020  1.391
 ZJ0  C2   C1   single    1.497  0.020  1.497
 ZJ0  C9   C1   single    1.507  0.020  1.507
 ZJ0  O19  C21  single    1.414  0.020  1.414
 ZJ0  C1   O8   double    1.212  0.020  1.212
 ZJ0  C7   H1   single    0.930  0.020  1.080
 ZJ0  C21  H2   single    0.970  0.020  1.090
 ZJ0  C21  H3   single    0.970  0.020  1.090
 ZJ0  C21  H4   single    0.970  0.020  1.090
 ZJ0  C5   H5   single    0.930  0.020  1.080
 ZJ0  C20  H6   single    0.970  0.020  1.090
 ZJ0  C20  H7   single    0.970  0.020  1.090
 ZJ0  C20  H8   single    0.970  0.020  1.090
 ZJ0  C3   H9   single    0.930  0.020  1.080
 ZJ0  C9   H10  single    0.970  0.020  1.090
 ZJ0  C9   H11  single    0.970  0.020  1.090
 ZJ0  C10  H12  single    0.970  0.020  1.090
 ZJ0  C10  H13  single    0.970  0.020  1.090
 ZJ0  C11  H14  single    0.970  0.020  1.090
 ZJ0  C11  H15  single    0.970  0.020  1.090
 ZJ0  C12  H16  single    0.970  0.020  1.090
 ZJ0  C12  H17  single    0.970  0.020  1.090
 ZJ0  C13  H18  single    0.970  0.020  1.090
 ZJ0  C13  H19  single    0.970  0.020  1.090
 ZJ0  C14  H20  single    0.970  0.020  1.090
 ZJ0  C14  H21  single    0.970  0.020  1.090
 ZJ0  C15  H22  single    0.970  0.020  1.090
 ZJ0  C15  H23  single    0.970  0.020  1.090
 ZJ0  C16  H24  single    0.970  0.020  1.090
 ZJ0  C16  H25  single    0.970  0.020  1.090
 ZJ0  C17  H26  single    0.970  0.020  1.090
 ZJ0  C17  H27  single    0.970  0.020  1.090
 ZJ0  C17  H28  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
 ZJ0  C9   C1   C2   118.60  3.000
 ZJ0  C9   C1   O8   121.43  3.000
 ZJ0  C2   C1   O8   119.97  3.000
 ZJ0  C3   C2   C7   120.38  3.000
 ZJ0  C7   C2   C1   118.16  3.000
 ZJ0  C3   C2   C1   121.46  3.000
 ZJ0  H1   C7   C6   119.53  3.000
 ZJ0  H1   C7   C2   120.76  3.000
 ZJ0  C6   C7   C2   119.71  3.000
 ZJ0  C5   C6   O19  123.36  3.000
 ZJ0  O19  C6   C7   116.13  3.000
 ZJ0  C5   C6   C7   120.50  3.000
 ZJ0  C21  O19  C6   119.01  3.000
 ZJ0  H4   C21  H3   108.91  3.000
 ZJ0  H4   C21  H2   108.76  3.000
 ZJ0  H3   C21  H2   108.72  3.000
 ZJ0  H4   C21  O19  111.96  3.000
 ZJ0  H3   C21  O19  111.96  3.000
 ZJ0  H2   C21  O19  106.41  3.000
 ZJ0  H5   C5   C4   120.41  3.000
 ZJ0  H5   C5   C6   120.30  3.000
 ZJ0  C4   C5   C6   119.29  3.000
 ZJ0  C3   C4   O18  116.02  3.000
 ZJ0  C3   C4   C5   120.45  3.000
 ZJ0  O18  C4   C5   123.52  3.000
 ZJ0  C20  O18  C4   118.88  3.000
 ZJ0  H8   C20  H7   108.87  3.000
 ZJ0  H8   C20  H6   108.83  3.000
 ZJ0  H7   C20  H6   108.85  3.000
 ZJ0  H8   C20  O18  111.90  3.000
 ZJ0  H7   C20  O18  111.84  3.000
 ZJ0  H6   C20  O18  106.46  3.000
 ZJ0  H9   C3   C4   118.51  3.000
 ZJ0  H9   C3   C2   121.83  3.000
 ZJ0  C4   C3   C2   119.66  3.000
 ZJ0  H11  C9   H10  105.02  3.000
 ZJ0  H11  C9   C10  110.26  3.000
 ZJ0  H10  C9   C10  110.23  3.000
 ZJ0  H11  C9   C1   108.30  3.000
 ZJ0  H10  C9   C1   108.36  3.000
 ZJ0  C10  C9   C1   114.23  3.000
 ZJ0  H13  C10  H12  106.31  3.000
 ZJ0  H13  C10  C11  109.29  3.000
 ZJ0  H12  C10  C11  109.28  3.000
 ZJ0  H13  C10  C9   109.84  3.000
 ZJ0  H12  C10  C9   109.88  3.000
 ZJ0  C11  C10  C9   112.07  3.000
 ZJ0  H15  C11  H14  106.05  3.000
 ZJ0  H15  C11  C12  109.48  3.000
 ZJ0  H14  C11  C12  109.41  3.000
 ZJ0  H15  C11  C10  109.53  3.000
 ZJ0  H14  C11  C10  109.53  3.000
 ZJ0  C12  C11  C10  112.62  3.000
 ZJ0  H17  C12  H16  106.00  3.000
 ZJ0  H17  C12  C13  109.26  3.000
 ZJ0  H16  C12  C13  109.29  3.000
 ZJ0  H17  C12  C11  109.31  3.000
 ZJ0  H16  C12  C11  109.32  3.000
 ZJ0  C13  C12  C11  113.40  3.000
 ZJ0  H19  C13  H18  106.00  3.000
 ZJ0  H19  C13  C14  109.42  3.000
 ZJ0  H18  C13  C14  109.39  3.000
 ZJ0  H19  C13  C12  109.34  3.000
 ZJ0  H18  C13  C12  109.36  3.000
 ZJ0  C14  C13  C12  113.09  3.000
 ZJ0  H21  C14  H20  105.97  3.000
 ZJ0  H21  C14  C15  109.27  3.000
 ZJ0  H20  C14  C15  109.31  3.000
 ZJ0  H21  C14  C13  109.32  3.000
 ZJ0  H20  C14  C13  109.35  3.000
 ZJ0  C15  C14  C13  113.36  3.000
 ZJ0  H23  C15  H22  105.97  3.000
 ZJ0  H23  C15  C16  109.31  3.000
 ZJ0  H22  C15  C16  109.29  3.000
 ZJ0  H23  C15  C14  109.38  3.000
 ZJ0  H22  C15  C14  109.34  3.000
 ZJ0  C16  C15  C14  113.28  3.000
 ZJ0  H25  C16  H24  106.00  3.000
 ZJ0  H25  C16  C17  109.63  3.000
 ZJ0  H24  C16  C17  109.63  3.000
 ZJ0  H25  C16  C15  109.27  3.000
 ZJ0  H24  C16  C15  109.28  3.000
 ZJ0  C17  C16  C15  112.81  3.000
 ZJ0  H28  C17  H27  107.62  3.000
 ZJ0  H28  C17  H26  107.64  3.000
 ZJ0  H27  C17  H26  107.55  3.000
 ZJ0  H28  C17  C16  111.69  3.000
 ZJ0  H27  C17  C16  111.08  3.000
 ZJ0  H26  C17  C16  111.07  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
 ZJ0  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 ZJ0  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 ZJ0  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 ZJ0  CONST_04  C4   C3   C2   C7      0.00   0.0  0
 ZJ0  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 ZJ0  CONST_06  C3   C2   C7   C6      0.00   0.0  0
 ZJ0  CONST_07  C4   C3   C2   C1    180.00   0.0  0
 ZJ0  CONST_08  C6   C7   C2   C1    180.00   0.0  0
 ZJ0  CONST_09  O18  C4   C3   C2    180.00   0.0  0
 ZJ0  CONST_10  O19  C6   C7   C2    180.00   0.0  0
 ZJ0  CONST_11  O18  C4   C5   C6    180.00   0.0  0
 ZJ0  CONST_12  C4   C5   C6   O19   180.00   0.0  0
 ZJ0  CONST_13  H5   C5   C6   C7    180.00   0.0  0
 ZJ0  CONST_14  H9   C3   C2   C7    180.00   0.0  0
 ZJ0  CONST_15  H1   C7   C6   C5    180.00   0.0  0
 ZJ0  Var_01    C3   C2   C1   O8   -179.87  30.0  2
 ZJ0  Var_02    C5   C6   O19  C21    -0.13  30.0  3
 ZJ0  Var_03    C3   C4   O18  C20   179.62  30.0  2
 ZJ0  Var_04    C10  C9   C1   C2   -179.78  30.0  1
 ZJ0  Var_05    H2   C21  O19  C6   -179.89  30.0  3
 ZJ0  Var_06    H6   C20  O18  C4   -179.86  30.0  3
 ZJ0  Var_07    C11  C10  C9   C1   -179.79  30.0  2
 ZJ0  Var_08    C12  C11  C10  C9   -179.63  30.0  3
 ZJ0  Var_09    C13  C12  C11  C10  -179.80  30.0  1
 ZJ0  Var_10    C14  C13  C12  C11  -179.96  30.0  1
 ZJ0  Var_11    C15  C14  C13  C12   179.95  30.0  1
 ZJ0  Var_12    C16  C15  C14  C13   179.94  30.0  1
 ZJ0  Var_13    C17  C16  C15  C14   179.96  30.0  1
 ZJ0  Var_14    H26  C17  C16  C15   -59.88  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
 ZJ0  plan-1  C1   0.020
 ZJ0  plan-1  C2   0.020
 ZJ0  plan-1  C7   0.020
 ZJ0  plan-1  C6   0.020
 ZJ0  plan-1  O19  0.020
 ZJ0  plan-1  C5   0.020
 ZJ0  plan-1  C4   0.020
 ZJ0  plan-1  O18  0.020
 ZJ0  plan-1  C3   0.020
 ZJ0  plan-1  H1   0.020
 ZJ0  plan-1  H5   0.020
 ZJ0  plan-1  H9   0.020
 ZJ0  plan-2  O8   0.020
 ZJ0  plan-2  C1   0.020
 ZJ0  plan-2  C2   0.020
 ZJ0  plan-2  C9   0.020

