# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 22:28:22 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-(2-chlorobenzyl)-4-hexylpyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC1=CC(=O)N(Cc2ccccc2Cl)C=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
 ZU4  ZU4  1-(2-chlorobenzyl)-4-hexylpyridin-2(1H)-one  ligand  43  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_ZU4
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
 ZU4  O17   O   O     0  -0.512  -1.3092  -2.3315  -0.0525
 ZU4  C6    C   CR6   0   0.588  -0.6285  -1.3086  -0.0593
 ZU4  C1    C   CR16  0  -0.541   0.6501  -1.1711   0.5791
 ZU4  C2    C   CR6   0   0.272   1.3934  -0.0319   0.5044
 ZU4  C16   C   CH2   0  -0.506   2.7443   0.0674   1.1449
 ZU4  C17   C   CH2   0  -0.418   3.8760   0.0459   0.1147
 ZU4  C18   C   CH2   0  -0.416   5.2504   0.1216   0.7671
 ZU4  C19   C   CH2   0  -0.408   6.3910   0.1153  -0.2423
 ZU4  C20   C   CH2   0  -0.419   7.7680   0.1683   0.4090
 ZU4  C21   C   CH3   0  -0.663   8.9018   0.1677  -0.6069
 ZU4  C3    C   CR16  0  -0.456   0.8802   1.0679  -0.2334
 ZU4  C4    C   CR16  0   0.074  -0.3345   0.9561  -0.8203
 ZU4  C8    C   CR6   0  -0.117  -3.9497   0.6815   0.3933
 ZU4  C9    C   CR16  0  -0.199  -5.0334   0.5620   1.2513
 ZU4  C10   C   CR16  0  -0.275  -5.7444  -0.6269   1.2867
 ZU4  C11   C   CR16  0  -0.236  -5.3707  -1.6815   0.4653
 ZU4  C12   C   CR16  0  -0.291  -4.2789  -1.5441  -0.3764
 ZU4  C13   C   CR6   0   0.227  -3.5422  -0.3636  -0.4308
 ZU4  NAD   N   NR6   0  -0.505  -1.0804  -0.1745  -0.7277
 ZU4  C14   C   CH2   0  -0.419  -2.3833  -0.2487  -1.3865
 ZU4  H1    H   HCR6  0   0.259   1.0140  -2.0343   1.1228
 ZU4  H161  H   HCH2  0   0.247   2.8028   0.9947   1.7227
 ZU4  H162  H   HCH2  0   0.246   2.8787  -0.7555   1.8503
 ZU4  H3    H   HCR6  0   0.267   1.4374   1.9887  -0.3317
 ZU4  H171  H   HCH2  0   0.225   3.8026  -0.8682  -0.4832
 ZU4  H172  H   HCH2  0   0.225   3.7549   0.8803  -0.5832
 ZU4  H181  H   HCH2  0   0.213   5.3125   1.0265   1.3816
 ZU4  H182  H   HCH2  0   0.213   5.3703  -0.7213   1.4564
 ZU4  H191  H   HCH2  0   0.208   6.3201  -0.7825  -0.8665
 ZU4  H192  H   HCH2  0   0.208   6.2786   0.9662  -0.9235
 ZU4  H201  H   HCH2  0   0.211   7.8368   1.0621   1.0372
 ZU4  H202  H   HCH2  0   0.211   7.8797  -0.6849   1.0855
 ZU4  H211  H   HCH3  0   0.216   8.8722  -0.7294  -1.2281
 ZU4  H212  H   HCH3  0   0.216   8.8340   1.0306  -1.2717
 ZU4  H213  H   HCH3  0   0.226   9.8775   0.2004  -0.1209
 ZU4  H4    H   HCR6  0   0.303  -0.7659   1.7628  -1.3941
 ZU4  H9    H   HCR6  0   0.279  -5.3221   1.3928   1.8808
 ZU4  H10   H   HCR6  0   0.269  -6.5915  -0.7214   1.9529
 ZU4  H11   H   HCR6  0   0.263  -5.9241  -2.6106   0.4851
 ZU4  H12   H   HCR6  0   0.261  -3.9829  -2.3686  -1.0116
 ZU4  H141  H   HCH2  0   0.293  -2.3895  -1.1057  -2.0584
 ZU4  H142  H   HCH2  0   0.288  -2.4851   0.6427  -2.0052
 ZU4  CL    CL  CL    0  -0.124  -3.1107   2.2010   0.3531

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
 ZU4  O17  C6    double    1.229  0.020  1.229
 ZU4  C6   C1    single    1.436  0.020  1.436
 ZU4  C6   NAD   single    1.392  0.020  1.392
 ZU4  C1   C2    double    1.362  0.020  1.362
 ZU4  C2   C16   single    1.498  0.020  1.498
 ZU4  C2   C3    single    1.420  0.020  1.420
 ZU4  C16  C17   single    1.531  0.020  1.531
 ZU4  C17  C18   single    1.523  0.020  1.523
 ZU4  C18  C19   single    1.523  0.020  1.523
 ZU4  C19  C20   single    1.524  0.020  1.524
 ZU4  C20  C21   single    1.522  0.020  1.522
 ZU4  C3   C4    double    1.354  0.020  1.354
 ZU4  C4   NAD   single    1.358  0.020  1.358
 ZU4  C8   C9    aromatic  1.387  0.020  1.387
 ZU4  C8   C13   aromatic  1.392  0.020  1.392
 ZU4  C8   CL    single    1.736  0.020  1.736
 ZU4  C9   C10   aromatic  1.386  0.020  1.386
 ZU4  C10  C11   aromatic  1.388  0.020  1.388
 ZU4  C11  C12   aromatic  1.385  0.020  1.385
 ZU4  C12  C13   aromatic  1.393  0.020  1.393
 ZU4  C13  C14   single    1.507  0.020  1.507
 ZU4  C14  NAD   single    1.462  0.020  1.462
 ZU4  C1   H1    single    0.930  0.020  1.080
 ZU4  C16  H161  single    0.970  0.020  1.090
 ZU4  C16  H162  single    0.970  0.020  1.090
 ZU4  C3   H3    single    0.930  0.020  1.080
 ZU4  C17  H171  single    0.970  0.020  1.090
 ZU4  C17  H172  single    0.970  0.020  1.090
 ZU4  C18  H181  single    0.970  0.020  1.090
 ZU4  C18  H182  single    0.970  0.020  1.090
 ZU4  C19  H191  single    0.970  0.020  1.090
 ZU4  C19  H192  single    0.970  0.020  1.090
 ZU4  C20  H201  single    0.970  0.020  1.090
 ZU4  C20  H202  single    0.970  0.020  1.090
 ZU4  C21  H211  single    0.970  0.020  1.090
 ZU4  C21  H212  single    0.970  0.020  1.090
 ZU4  C21  H213  single    0.970  0.020  1.090
 ZU4  C4   H4    single    0.930  0.020  1.080
 ZU4  C9   H9    single    0.930  0.020  1.080
 ZU4  C10  H10   single    0.930  0.020  1.080
 ZU4  C11  H11   single    0.930  0.020  1.080
 ZU4  C12  H12   single    0.930  0.020  1.080
 ZU4  C14  H141  single    0.970  0.020  1.090
 ZU4  C14  H142  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
 ZU4  NAD   C6   C1    115.13  3.000
 ZU4  NAD   C6   O17   120.07  3.000
 ZU4  C1    C6   O17   124.80  3.000
 ZU4  H1    C1   C2    120.71  3.000
 ZU4  H1    C1   C6    116.49  3.000
 ZU4  C2    C1   C6    122.80  3.000
 ZU4  C3    C2   C16   119.77  3.000
 ZU4  C3    C2   C1    118.61  3.000
 ZU4  C16   C2   C1    121.60  3.000
 ZU4  H162  C16  H161  106.92  3.000
 ZU4  H162  C16  C17   109.46  3.000
 ZU4  H161  C16  C17   109.14  3.000
 ZU4  H162  C16  C2    109.70  3.000
 ZU4  H161  C16  C2    109.27  3.000
 ZU4  C17   C16  C2    112.21  3.000
 ZU4  H172  C17  H171  106.31  3.000
 ZU4  H172  C17  C18   109.57  3.000
 ZU4  H171  C17  C18   109.63  3.000
 ZU4  H172  C17  C16   109.68  3.000
 ZU4  H171  C17  C16   109.25  3.000
 ZU4  C18   C17  C16   112.22  3.000
 ZU4  H182  C18  H181  106.05  3.000
 ZU4  H182  C18  C19   109.38  3.000
 ZU4  H181  C18  C19   109.43  3.000
 ZU4  H182  C18  C17   109.27  3.000
 ZU4  H181  C18  C17   109.41  3.000
 ZU4  C19   C18  C17   113.05  3.000
 ZU4  H192  C19  H191  105.99  3.000
 ZU4  H192  C19  C20   109.35  3.000
 ZU4  H191  C19  C20   109.29  3.000
 ZU4  H192  C19  C18   109.39  3.000
 ZU4  H191  C19  C18   109.41  3.000
 ZU4  C20   C19  C18   113.15  3.000
 ZU4  H202  C20  H201  105.98  3.000
 ZU4  H202  C20  C21   109.64  3.000
 ZU4  H201  C20  C21   109.66  3.000
 ZU4  H202  C20  C19   109.22  3.000
 ZU4  H201  C20  C19   109.30  3.000
 ZU4  C21   C20  C19   112.81  3.000
 ZU4  H213  C21  H212  107.65  3.000
 ZU4  H213  C21  H211  107.61  3.000
 ZU4  H212  C21  H211  107.55  3.000
 ZU4  H213  C21  C20   111.65  3.000
 ZU4  H212  C21  C20   111.09  3.000
 ZU4  H211  C21  C20   111.10  3.000
 ZU4  H3    C3   C4    119.57  3.000
 ZU4  H3    C3   C2    121.38  3.000
 ZU4  C4    C3   C2    119.05  3.000
 ZU4  H4    C4   NAD   116.03  3.000
 ZU4  H4    C4   C3    121.82  3.000
 ZU4  NAD   C4   C3    122.15  3.000
 ZU4  CL    C8   C13   120.13  3.000
 ZU4  CL    C8   C9    117.85  3.000
 ZU4  C13   C8   C9    122.02  3.000
 ZU4  H9    C9   C10   120.48  3.000
 ZU4  H9    C9   C8    120.15  3.000
 ZU4  C10   C9   C8    119.37  3.000
 ZU4  H10   C10  C11   120.59  3.000
 ZU4  H10   C10  C9    119.50  3.000
 ZU4  C11   C10  C9    119.91  3.000
 ZU4  H11   C11  C12   119.96  3.000
 ZU4  H11   C11  C10   120.27  3.000
 ZU4  C12   C11  C10   119.77  3.000
 ZU4  H12   C12  C13   118.57  3.000
 ZU4  H12   C12  C11   119.79  3.000
 ZU4  C13   C12  C11   121.64  3.000
 ZU4  C14   C13  C12   119.76  3.000
 ZU4  C14   C13  C8    122.93  3.000
 ZU4  C12   C13  C8    117.29  3.000
 ZU4  C14   NAD  C4    120.08  3.000
 ZU4  C14   NAD  C6    117.68  3.000
 ZU4  C4    NAD  C6    122.20  3.000
 ZU4  H142  C14  H141  107.03  3.000
 ZU4  H142  C14  NAD   107.31  3.000
 ZU4  H141  C14  NAD   108.85  3.000
 ZU4  H142  C14  C13   110.53  3.000
 ZU4  H141  C14  C13   109.09  3.000
 ZU4  NAD   C14  C13   113.80  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
 ZU4  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 ZU4  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 ZU4  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 ZU4  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 ZU4  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 ZU4  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 ZU4  CONST_07  C4    NAD  C6   C1      0.00   0.0  0
 ZU4  CONST_08  C14   C13  C8   C9    180.00   0.0  0
 ZU4  CONST_09  CL    C8   C9   C10   180.00   0.0  0
 ZU4  CONST_10  C14   C13  C12  C11   180.00   0.0  0
 ZU4  CONST_11  CL    C8   C13  C12   180.00   0.0  0
 ZU4  CONST_12  C4    NAD  C6   O17   180.00   0.0  0
 ZU4  CONST_13  C14   NAD  C6   C1    180.00   0.0  0
 ZU4  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 ZU4  CONST_15  H12   C12  C13  C8    180.00   0.0  0
 ZU4  CONST_16  H11   C11  C10  C9    180.00   0.0  0
 ZU4  CONST_17  H9    C9   C10  C11   180.00   0.0  0
 ZU4  CONST_18  C14   NAD  C6   O17     0.00   0.0  0
 ZU4  Var_01    C13   C14  NAD  C6     67.93  30.0  2
 ZU4  Var_02    NAD   C14  C13  C8     69.95  30.0  2
 ZU4  Var_03    C17   C16  C2   C1    107.00  30.0  3
 ZU4  Var_04    C18   C17  C16  C2   -178.98  30.0  3
 ZU4  Var_05    C19   C18  C17  C16  -179.43  30.0  3
 ZU4  Var_06    C20   C19  C18  C17  -179.07  30.0  3
 ZU4  Var_07    C21   C20  C19  C18  -179.76  30.0  3
 ZU4  Var_08    H211  C21  C20  C19   -59.55  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
 ZU4  plan-1  O17  0.020
 ZU4  plan-1  C6   0.020
 ZU4  plan-1  C1   0.020
 ZU4  plan-1  C2   0.020
 ZU4  plan-1  C16  0.020
 ZU4  plan-1  C3   0.020
 ZU4  plan-1  C4   0.020
 ZU4  plan-1  NAD  0.020
 ZU4  plan-1  C14  0.020
 ZU4  plan-1  H1   0.020
 ZU4  plan-1  H3   0.020
 ZU4  plan-1  H4   0.020
 ZU4  plan-2  C8   0.020
 ZU4  plan-2  C9   0.020
 ZU4  plan-2  C10  0.020
 ZU4  plan-2  C11  0.020
 ZU4  plan-2  C12  0.020
 ZU4  plan-2  C13  0.020
 ZU4  plan-2  C14  0.020
 ZU4  plan-2  H9   0.020
 ZU4  plan-2  H10  0.020
 ZU4  plan-2  H11  0.020
 ZU4  plan-2  H12  0.020
 ZU4  plan-2  CL   0.020

