# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:22:30 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccc(Oc2ccccc2C#N)c(O)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
 JUS  JUS  2-(4-hexyl-2-hydroxyphenoxy)benzonitrile  ligand  43  22  .  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_JUS
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
 JUS  C1    C  CR16  0  -0.448  -0.7761   0.4917  -0.9795
 JUS  C2    C  CR6   0   0.152  -1.5185   0.6738   0.1837
 JUS  C3    C  CR16  0  -0.339  -0.9329   0.3723   1.4103
 JUS  C4    C  CR16  0  -0.287   0.3740  -0.0898   1.4700
 JUS  C5    C  CR6   0   0.214   1.0999  -0.2599   0.3070
 JUS  C6    C  CR6   0   0.336   0.5337   0.0277  -0.9345
 JUS  C8    C  CR6   0   0.411   3.4197   0.0964   0.2210
 JUS  C9    C  CR16  0  -0.337   3.3108   1.4802   0.2475
 JUS  C10   C  CR16  0  -0.230   4.4533   2.2562   0.1222
 JUS  C11   C  CR16  0  -0.268   5.7085   1.6782  -0.0296
 JUS  C12   C  CR16  0  -0.235   5.8212   0.3010  -0.0555
 JUS  C13   C  CR6   0  -0.089   4.6803  -0.4929   0.0679
 JUS  C14   C  CH2   0  -0.508  -2.9381   1.1595   0.1083
 JUS  C15   C  CH2   0  -0.410  -3.9590   0.0216   0.0901
 JUS  C16   C  CH2   0  -0.416  -5.3894   0.5391   0.0065
 JUS  C17   C  CH2   0  -0.407  -6.4390  -0.5637   0.0039
 JUS  C18   C  CH2   0  -0.418  -7.8632  -0.0277  -0.0843
 JUS  C19   C  CH3   0  -0.662  -8.9155  -1.1272  -0.0808
 JUS  CAD   C  CSP   0   0.067   4.7850  -1.9119   0.0368
 JUS  O17   O  OH1   0  -0.616   1.2995  -0.1519  -2.0234
 JUS  NAB   N  NS    0  -0.252   4.8897  -3.0596   0.0165
 JUS  O7    O  O2    0  -0.495   2.3841  -0.7555   0.3580
 JUS  H1    H  HCR6  0   0.270  -1.2214   0.7237  -1.9418
 JUS  H3    H  HCR6  0   0.250  -1.4922   0.5094   2.3272
 JUS  H141  H  HCH2  0   0.240  -3.1443   1.8117   0.9615
 JUS  H142  H  HCH2  0   0.239  -3.0689   1.7728  -0.7872
 JUS  H4    H  HCR6  0   0.274   0.8348  -0.3197   2.4225
 JUS  H17   H  HOH1  0   0.481   0.8029   0.0651  -2.8207
 JUS  H9    H  HCR6  0   0.293   2.3486   1.9578   0.3742
 JUS  H10   H  HCR6  0   0.279   4.3563   3.3334   0.1455
 JUS  H11   H  HCR6  0   0.273   6.5889   2.2974  -0.1263
 JUS  H12   H  HCR6  0   0.285   6.7867  -0.1716  -0.1743
 JUS  H151  H  HCH2  0   0.221  -3.7560  -0.6389  -0.7591
 JUS  H152  H  HCH2  0   0.220  -3.8403  -0.5912   0.9898
 JUS  H161  H  HCH2  0   0.210  -5.5748   1.2157   0.8481
 JUS  H162  H  HCH2  0   0.211  -5.4990   1.1482  -0.8977
 JUS  H171  H  HCH2  0   0.207  -6.2566  -1.2432  -0.8360
 JUS  H172  H  HCH2  0   0.207  -6.3354  -1.1707   0.9103
 JUS  H181  H  HCH2  0   0.210  -8.0422   0.6555   0.7519
 JUS  H182  H  HCH2  0   0.210  -7.9643   0.5757  -0.9920
 JUS  H191  H  HCH3  0   0.226  -9.9244  -0.7166  -0.1356
 JUS  H192  H  HCH3  0   0.216  -8.7870  -1.8003  -0.9304
 JUS  H193  H  HCH3  0   0.216  -8.8537  -1.7296   0.8274

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
 JUS  C1   C2    aromatic  1.392  0.020  1.392
 JUS  C1   C6    aromatic  1.390  0.020  1.390
 JUS  C2   C3    aromatic  1.392  0.020  1.392
 JUS  C2   C14   single    1.502  0.020  1.502
 JUS  C3   C4    aromatic  1.387  0.020  1.387
 JUS  C4   C5    aromatic  1.382  0.020  1.382
 JUS  C5   C6    aromatic  1.395  0.020  1.395
 JUS  C5   O7    single    1.377  0.020  1.377
 JUS  C6   O17   single    1.343  0.020  1.343
 JUS  C8   C9    aromatic  1.388  0.020  1.388
 JUS  C8   C13   aromatic  1.400  0.020  1.400
 JUS  C8   O7    single    1.348  0.020  1.348
 JUS  C9   C10   aromatic  1.387  0.020  1.387
 JUS  C10  C11   aromatic  1.390  0.020  1.390
 JUS  C11  C12   aromatic  1.382  0.020  1.382
 JUS  C12  C13   aromatic  1.395  0.020  1.395
 JUS  C13  CAD   single    1.423  0.020  1.423
 JUS  C14  C15   single    1.529  0.020  1.529
 JUS  C15  C16   single    1.523  0.020  1.523
 JUS  C16  C17   single    1.522  0.020  1.522
 JUS  C17  C18   single    1.524  0.020  1.524
 JUS  C18  C19   single    1.522  0.020  1.522
 JUS  CAD  NAB   triple    1.153  0.020  1.153
 JUS  C1   H1    single    0.930  0.020  1.080
 JUS  C3   H3    single    0.930  0.020  1.080
 JUS  C14  H141  single    0.970  0.020  1.090
 JUS  C14  H142  single    0.970  0.020  1.090
 JUS  C4   H4    single    0.930  0.020  1.080
 JUS  O17  H17   single    0.850  0.020  0.980
 JUS  C9   H9    single    0.930  0.020  1.080
 JUS  C10  H10   single    0.930  0.020  1.080
 JUS  C11  H11   single    0.930  0.020  1.080
 JUS  C12  H12   single    0.930  0.020  1.080
 JUS  C15  H151  single    0.970  0.020  1.090
 JUS  C15  H152  single    0.970  0.020  1.090
 JUS  C16  H161  single    0.970  0.020  1.090
 JUS  C16  H162  single    0.970  0.020  1.090
 JUS  C17  H171  single    0.970  0.020  1.090
 JUS  C17  H172  single    0.970  0.020  1.090
 JUS  C18  H181  single    0.970  0.020  1.090
 JUS  C18  H182  single    0.970  0.020  1.090
 JUS  C19  H191  single    0.970  0.020  1.090
 JUS  C19  H192  single    0.970  0.020  1.090
 JUS  C19  H193  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
 JUS  H1    C1   C6    119.11  3.000
 JUS  H1    C1   C2    119.61  3.000
 JUS  C6    C1   C2    121.28  3.000
 JUS  C14   C2   C3    120.78  3.000
 JUS  C14   C2   C1    120.29  3.000
 JUS  C3    C2   C1    118.92  3.000
 JUS  H3    C3   C4    119.49  3.000
 JUS  H3    C3   C2    120.09  3.000
 JUS  C4    C3   C2    120.42  3.000
 JUS  H4    C4   C5    119.39  3.000
 JUS  H4    C4   C3    120.63  3.000
 JUS  C5    C4   C3    119.98  3.000
 JUS  O7    C5   C6    119.06  3.000
 JUS  O7    C5   C4    120.20  3.000
 JUS  C6    C5   C4    120.71  3.000
 JUS  O17   C6   C5    117.55  3.000
 JUS  O17   C6   C1    123.75  3.000
 JUS  C5    C6   C1    118.70  3.000
 JUS  O7    C8   C13   115.91  3.000
 JUS  O7    C8   C9    124.60  3.000
 JUS  C13   C8   C9    119.49  3.000
 JUS  H9    C9   C10   119.76  3.000
 JUS  H9    C9   C8    120.80  3.000
 JUS  C10   C9   C8    119.44  3.000
 JUS  H10   C10  C11   119.83  3.000
 JUS  H10   C10  C9    118.77  3.000
 JUS  C11   C10  C9    121.40  3.000
 JUS  H11   C11  C12   120.19  3.000
 JUS  H11   C11  C10   120.47  3.000
 JUS  C12   C11  C10   119.34  3.000
 JUS  H12   C12  C13   119.41  3.000
 JUS  H12   C12  C11   120.68  3.000
 JUS  C13   C12  C11   119.91  3.000
 JUS  CAD   C13  C12   120.34  3.000
 JUS  CAD   C13  C8    119.23  3.000
 JUS  C12   C13  C8    120.43  3.000
 JUS  H142  C14  H141  106.38  3.000
 JUS  H142  C14  C15   109.15  3.000
 JUS  H141  C14  C15   109.10  3.000
 JUS  H142  C14  C2    109.60  3.000
 JUS  H141  C14  C2    109.38  3.000
 JUS  C15   C14  C2    113.02  3.000
 JUS  H152  C15  H151  106.23  3.000
 JUS  H152  C15  C16   109.69  3.000
 JUS  H151  C15  C16   109.66  3.000
 JUS  H152  C15  C14   109.53  3.000
 JUS  H151  C15  C14   109.54  3.000
 JUS  C16   C15  C14   112.01  3.000
 JUS  H162  C16  H161  105.88  3.000
 JUS  H162  C16  C17   109.41  3.000
 JUS  H161  C16  C17   109.39  3.000
 JUS  H162  C16  C15   109.15  3.000
 JUS  H161  C16  C15   109.06  3.000
 JUS  C17   C16  C15   113.66  3.000
 JUS  H172  C17  H171  105.95  3.000
 JUS  H172  C17  C18   109.33  3.000
 JUS  H171  C17  C18   109.22  3.000
 JUS  H172  C17  C16   109.56  3.000
 JUS  H171  C17  C16   109.62  3.000
 JUS  C18   C17  C16   112.93  3.000
 JUS  H182  C18  H181  105.92  3.000
 JUS  H182  C18  C19   109.65  3.000
 JUS  H181  C18  C19   109.64  3.000
 JUS  H182  C18  C17   109.15  3.000
 JUS  H181  C18  C17   109.15  3.000
 JUS  C19   C18  C17   113.07  3.000
 JUS  H193  C19  H192  107.49  3.000
 JUS  H193  C19  H191  107.57  3.000
 JUS  H192  C19  H191  107.58  3.000
 JUS  H193  C19  C18   111.19  3.000
 JUS  H192  C19  C18   111.24  3.000
 JUS  H191  C19  C18   111.56  3.000
 JUS  NAB   CAD  C13   180.00  3.000
 JUS  H17   O17  C6    110.28  3.000
 JUS  C8    O7   C5    119.02  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
 JUS  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 JUS  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 JUS  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 JUS  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 JUS  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 JUS  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 JUS  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 JUS  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 JUS  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 JUS  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 JUS  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 JUS  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 JUS  CONST_13  O7    C5   C6   C1    180.00   0.0  0
 JUS  CONST_14  O17   C6   C1   C2    180.00   0.0  0
 JUS  CONST_15  O7    C5   C4   C3    180.00   0.0  0
 JUS  CONST_16  C14   C2   C3   C4    180.00   0.0  0
 JUS  CONST_17  O17   C6   C5   C4    180.00   0.0  0
 JUS  CONST_18  C14   C2   C1   C6    180.00   0.0  0
 JUS  CONST_19  CAD   C13  C8   C9    180.00   0.0  0
 JUS  CONST_20  O7    C8   C9   C10   180.00   0.0  0
 JUS  CONST_21  CAD   C13  C12  C11   180.00   0.0  0
 JUS  CONST_22  O7    C8   C13  C12   180.00   0.0  0
 JUS  CONST_23  H3    C3   C2   C1    180.00   0.0  0
 JUS  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 JUS  CONST_25  H1    C1   C2   C3    180.00   0.0  0
 JUS  CONST_26  H10   C10  C9   C8    180.00   0.0  0
 JUS  CONST_27  H12   C12  C13  C8    180.00   0.0  0
 JUS  CONST_28  H11   C11  C10  C9    180.00   0.0  0
 JUS  CONST_29  H9    C9   C10  C11   180.00   0.0  0
 JUS  Var_01    C9    C8   O7   C5     11.07  30.0  2
 JUS  Var_02    C15   C14  C2   C1     93.72  30.0  2
 JUS  Var_03    C16   C15  C14  C2   -179.72  30.0  3
 JUS  Var_04    C17   C16  C15  C14  -179.26  30.0  3
 JUS  Var_05    C18   C17  C16  C15  -179.83  30.0  3
 JUS  Var_06    C19   C18  C17  C16  -179.74  30.0  3
 JUS  Var_07    H191  C19  C18  C17   179.49  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
 JUS  plan-1  C1   0.020
 JUS  plan-1  C2   0.020
 JUS  plan-1  C3   0.020
 JUS  plan-1  C4   0.020
 JUS  plan-1  C5   0.020
 JUS  plan-1  C6   0.020
 JUS  plan-1  C14  0.020
 JUS  plan-1  O17  0.020
 JUS  plan-1  O7   0.020
 JUS  plan-1  H1   0.020
 JUS  plan-1  H3   0.020
 JUS  plan-1  H4   0.020
 JUS  plan-2  C8   0.020
 JUS  plan-2  C9   0.020
 JUS  plan-2  C10  0.020
 JUS  plan-2  C11  0.020
 JUS  plan-2  C12  0.020
 JUS  plan-2  C13  0.020
 JUS  plan-2  CAD  0.020
 JUS  plan-2  NAB  0.020
 JUS  plan-2  O7   0.020
 JUS  plan-2  H9   0.020
 JUS  plan-2  H10  0.020
 JUS  plan-2  H11  0.020
 JUS  plan-2  H12  0.020

