# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:52:22 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(4-butoxyphenyl)-N-hydroxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(CC(=O)NO)cc1
#
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
 A4Z  A4Z  2-(4-butoxyphenyl)-N-hydroxyacetamide  ligand  33  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A4Z
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
 A4Z  C1   C  CH2   0  -0.686   3.1432   0.8579  -0.8604
 A4Z  C2   C  CR6   0   0.114   1.6738   0.7883  -0.5596
 A4Z  C3   C  CR16  0  -0.280   1.0851   1.6600   0.3558
 A4Z  C4   C  CR16  0  -0.338  -0.2617   1.5819   0.6559
 A4Z  C5   C  CR6   0   0.374  -1.0649   0.6153   0.0460
 A4Z  C6   C  CR16  0  -0.371  -0.4918  -0.2621  -0.8705
 A4Z  C7   C  CR16  0  -0.279   0.8652  -0.1656  -1.1606
 A4Z  C8   C  C     0   0.532   3.9619   0.1198   0.1835
 A4Z  O9   O  O     0  -0.466   3.7538   0.2143   1.3782
 A4Z  N10  N  NH1   0  -0.371   4.9257  -0.6559  -0.3471
 A4Z  O11  O  OH1   0  -0.544   5.8761  -1.2046   0.4607
 A4Z  O12  O  O2    0  -0.477  -2.3652   0.6112   0.3982
 A4Z  C13  C  CH2   0  -0.169  -3.2374  -0.3356  -0.1992
 A4Z  C14  C  CH2   0  -0.449  -4.6312  -0.1149   0.3491
 A4Z  C15  C  CH2   0  -0.430  -5.6336  -1.0893  -0.2594
 A4Z  C16  C  CH3   0  -0.661  -7.0471  -0.8671   0.2594
 A4Z  H1   H  HCH2  0   0.277   3.3477   0.4767  -1.8629
 A4Z  H2   H  HCH2  0   0.296   3.4847   1.8972  -0.8503
 A4Z  H3   H  HCR6  0   0.249   1.6872   2.4210   0.8364
 A4Z  H4   H  HCR6  0   0.259  -0.7047   2.2698   1.3658
 A4Z  H5   H  HCR6  0   0.277  -1.0779  -1.0223  -1.3679
 A4Z  H6   H  HCR6  0   0.253   1.2923  -0.8558  -1.8791
 A4Z  H7   H  HNH1  0   0.417   5.1826  -0.6008  -1.3221
 A4Z  H8   H  HOH1  0   0.478   5.6025  -2.1180   0.6136
 A4Z  H9   H  HCH2  0   0.218  -3.2389  -0.2160  -1.2893
 A4Z  H10  H  HCH2  0   0.218  -2.8982  -1.3556   0.0183
 A4Z  H11  H  HCH2  0   0.228  -4.6217  -0.2306   1.4371
 A4Z  H12  H  HCH2  0   0.227  -4.9457   0.9120   0.1394
 A4Z  H13  H  HCH2  0   0.219  -5.6232  -0.9897  -1.3488
 A4Z  H14  H  HCH2  0   0.219  -5.3229  -2.1158  -0.0439
 A4Z  H15  H  HCH3  0   0.229  -7.7505  -1.5677  -0.1913
 A4Z  H16  H  HCH3  0   0.219  -7.0966  -1.0008   1.3415
 A4Z  H17  H  HCH3  0   0.219  -7.3965   0.1426   0.0361

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
 A4Z  C13  C14  single    1.514  0.020  1.514
 A4Z  C13  O12  single    1.419  0.020  1.419
 A4Z  C14  C15  single    1.525  0.020  1.525
 A4Z  O12  C5   single    1.347  0.020  1.347
 A4Z  C6   C5   aromatic  1.392  0.020  1.392
 A4Z  C6   C7   aromatic  1.391  0.020  1.391
 A4Z  C5   C4   aromatic  1.397  0.020  1.397
 A4Z  C7   C2   aromatic  1.387  0.020  1.387
 A4Z  C4   C3   aromatic  1.382  0.020  1.382
 A4Z  C2   C3   aromatic  1.394  0.020  1.394
 A4Z  C2   C1   single    1.502  0.020  1.502
 A4Z  C15  C16  single    1.522  0.020  1.522
 A4Z  C1   C8   single    1.518  0.020  1.518
 A4Z  C8   O9   double    1.216  0.020  1.216
 A4Z  C8   N10  single    1.346  0.020  1.346
 A4Z  N10  O11  single    1.363  0.020  1.363
 A4Z  C1   H1   single    0.970  0.020  1.090
 A4Z  C1   H2   single    0.970  0.020  1.090
 A4Z  C3   H3   single    0.930  0.020  1.080
 A4Z  C4   H4   single    0.930  0.020  1.080
 A4Z  C6   H5   single    0.930  0.020  1.080
 A4Z  C7   H6   single    0.930  0.020  1.080
 A4Z  N10  H7   single    0.890  0.020  1.040
 A4Z  O11  H8   single    0.850  0.020  0.980
 A4Z  C13  H9   single    0.970  0.020  1.090
 A4Z  C13  H10  single    0.970  0.020  1.090
 A4Z  C14  H11  single    0.970  0.020  1.090
 A4Z  C14  H12  single    0.970  0.020  1.090
 A4Z  C15  H13  single    0.970  0.020  1.090
 A4Z  C15  H14  single    0.970  0.020  1.090
 A4Z  C16  H15  single    0.970  0.020  1.090
 A4Z  C16  H16  single    0.970  0.020  1.090
 A4Z  C16  H17  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
 A4Z  H2   C1   H1   106.36  3.000
 A4Z  H2   C1   C8   106.69  3.000
 A4Z  H1   C1   C8   111.14  3.000
 A4Z  H2   C1   C2   110.34  3.000
 A4Z  H1   C1   C2   110.55  3.000
 A4Z  C8   C1   C2   111.56  3.000
 A4Z  C7   C2   C3   117.92  3.000
 A4Z  C3   C2   C1   121.04  3.000
 A4Z  C7   C2   C1   121.03  3.000
 A4Z  H3   C3   C4   119.03  3.000
 A4Z  H3   C3   C2   119.73  3.000
 A4Z  C4   C3   C2   121.24  3.000
 A4Z  H4   C4   C5   119.36  3.000
 A4Z  H4   C4   C3   120.33  3.000
 A4Z  C5   C4   C3   120.31  3.000
 A4Z  O12  C5   C6   124.58  3.000
 A4Z  C6   C5   C4   119.13  3.000
 A4Z  O12  C5   C4   116.29  3.000
 A4Z  H5   C6   C7   118.80  3.000
 A4Z  H5   C6   C5   121.52  3.000
 A4Z  C7   C6   C5   119.68  3.000
 A4Z  H6   C7   C6   118.58  3.000
 A4Z  H6   C7   C2   119.69  3.000
 A4Z  C6   C7   C2   121.73  3.000
 A4Z  N10  C8   O9   123.66  3.000
 A4Z  N10  C8   C1   113.28  3.000
 A4Z  O9   C8   C1   123.05  3.000
 A4Z  H7   N10  O11  114.64  3.000
 A4Z  H7   N10  C8   122.09  3.000
 A4Z  O11  N10  C8   119.85  3.000
 A4Z  H8   O11  N10  106.09  3.000
 A4Z  C13  O12  C5   119.02  3.000
 A4Z  H10  C13  H9   107.40  3.000
 A4Z  H10  C13  C14  110.39  3.000
 A4Z  H9   C13  C14  110.06  3.000
 A4Z  H10  C13  O12  110.30  3.000
 A4Z  H9   C13  O12  110.27  3.000
 A4Z  C14  C13  O12  108.43  3.000
 A4Z  H12  C14  H11  106.99  3.000
 A4Z  H12  C14  C15  109.53  3.000
 A4Z  H11  C14  C15  109.58  3.000
 A4Z  H12  C14  C13  109.39  3.000
 A4Z  H11  C14  C13  109.68  3.000
 A4Z  C15  C14  C13  111.57  3.000
 A4Z  H14  C15  H13  106.19  3.000
 A4Z  H14  C15  C16  109.48  3.000
 A4Z  H13  C15  C16  109.57  3.000
 A4Z  H14  C15  C14  109.53  3.000
 A4Z  H13  C15  C14  109.45  3.000
 A4Z  C16  C15  C14  112.41  3.000
 A4Z  H17  C16  H16  107.55  3.000
 A4Z  H17  C16  H15  107.66  3.000
 A4Z  H16  C16  H15  107.57  3.000
 A4Z  H17  C16  C15  111.26  3.000
 A4Z  H16  C16  C15  111.24  3.000
 A4Z  H15  C16  C15  111.37  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
 A4Z  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 A4Z  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 A4Z  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 A4Z  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 A4Z  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 A4Z  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 A4Z  CONST_07  C6   C7   C2   C1    180.00   0.0  0
 A4Z  CONST_08  C4   C3   C2   C1    180.00   0.0  0
 A4Z  CONST_09  O12  C5   C4   C3    180.00   0.0  0
 A4Z  CONST_10  O12  C5   C6   C7    180.00   0.0  0
 A4Z  CONST_11  H5   C6   C7   C2    180.00   0.0  0
 A4Z  CONST_12  H4   C4   C3   C2    180.00   0.0  0
 A4Z  CONST_13  H6   C7   C2   C3    180.00   0.0  0
 A4Z  CONST_14  H3   C3   C4   C5    180.00   0.0  0
 A4Z  CONST_15  O11  N10  C8   C1    180.00   0.0  0
 A4Z  CONST_16  O11  N10  C8   O9      0.00   0.0  0
 A4Z  CONST_17  H7   N10  C8   C1      0.00   0.0  0
 A4Z  Var_01    C8   C1   C2   C3     82.11  30.0  2
 A4Z  Var_02    O9   C8   C1   C2    -43.98  30.0  3
 A4Z  Var_03    C14  C13  O12  C5   -179.18  30.0  1
 A4Z  Var_04    C15  C14  C13  O12   179.38  30.0  3
 A4Z  Var_05    C16  C15  C14  C13  -178.93  30.0  3
 A4Z  Var_06    H15  C16  C15  C14   179.62  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
 A4Z  plan-1  C1   0.020
 A4Z  plan-1  C2   0.020
 A4Z  plan-1  C3   0.020
 A4Z  plan-1  C4   0.020
 A4Z  plan-1  C5   0.020
 A4Z  plan-1  C6   0.020
 A4Z  plan-1  C7   0.020
 A4Z  plan-1  O12  0.020
 A4Z  plan-1  H3   0.020
 A4Z  plan-1  H4   0.020
 A4Z  plan-1  H5   0.020
 A4Z  plan-1  H6   0.020
 A4Z  plan-2  C1   0.020
 A4Z  plan-2  C8   0.020
 A4Z  plan-2  O9   0.020
 A4Z  plan-2  N10  0.020
 A4Z  plan-2  O11  0.020
 A4Z  plan-2  H7   0.020

