# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:28:33 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: butyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOC(C)=O
#
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
 8JZ  8JZ  'butyl acetate            '  ligand  20  8  .  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_8JZ
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
 8JZ  OAC   O  O     0  -0.447   2.3052  -1.3306  -0.0219
 8JZ  CAH   C  C     0   0.567   2.1193  -0.1405  -0.0062
 8JZ  CAB   C  CH3   0  -0.739   3.1932   0.9060  -0.0282
 8JZ  OAG   O  O2    0  -0.450   0.9088   0.4095   0.0308
 8JZ  CAF   C  CH2   0  -0.141  -0.2242  -0.4609   0.0327
 8JZ  CAE   C  CH2   0  -0.451  -1.4722   0.3960   0.0116
 8JZ  CAD   C  CH2   0  -0.426  -2.7385  -0.4531   0.0073
 8JZ  CAA   C  CH3   0  -0.642  -4.0013   0.3957  -0.0269
 8JZ  HAB   H  HCH3  0   0.251   4.1751   0.4429  -0.0245
 8JZ  HABA  H  HCH3  0   0.260   3.0983   1.5294  -0.9171
 8JZ  HABB  H  HCH3  0   0.260   3.1057   1.5625   0.8369
 8JZ  HAF   H  HCH2  0   0.216  -0.1934  -1.1186  -0.8405
 8JZ  HAFA  H  HCH2  0   0.215  -0.2056  -1.0969   0.9226
 8JZ  HAE   H  HCH2  0   0.223  -1.4792   1.0595   0.8813
 8JZ  HAEA  H  HCH2  0   0.224  -1.4595   1.0391  -0.8734
 8JZ  HAD   H  HCH2  0   0.213  -2.7267  -1.1256  -0.8556
 8JZ  HADA  H  HCH2  0   0.213  -2.7529  -1.0961   0.8925
 8JZ  HAA   H  HCH3  0   0.214  -4.0306   1.0215  -0.9203
 8JZ  HAAA  H  HCH3  0   0.226  -4.8991  -0.2219  -0.0276
 8JZ  HAAB  H  HCH3  0   0.215  -4.0561   1.0568   0.8394

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
 8JZ  OAC  CAH   double  1.205  0.020  1.205
 8JZ  CAH  CAB   single  1.500  0.020  1.500
 8JZ  CAH  OAG   single  1.330  0.020  1.330
 8JZ  OAG  CAF   single  1.429  0.020  1.429
 8JZ  CAF  CAE   single  1.514  0.020  1.514
 8JZ  CAE  CAD   single  1.525  0.020  1.525
 8JZ  CAD  CAA   single  1.522  0.020  1.522
 8JZ  CAB  HAB   single  0.970  0.020  1.090
 8JZ  CAB  HABA  single  0.970  0.020  1.090
 8JZ  CAB  HABB  single  0.970  0.020  1.090
 8JZ  CAF  HAF   single  0.970  0.020  1.090
 8JZ  CAF  HAFA  single  0.970  0.020  1.090
 8JZ  CAE  HAE   single  0.970  0.020  1.090
 8JZ  CAE  HAEA  single  0.970  0.020  1.090
 8JZ  CAD  HAD   single  0.970  0.020  1.090
 8JZ  CAD  HADA  single  0.970  0.020  1.090
 8JZ  CAA  HAA   single  0.970  0.020  1.090
 8JZ  CAA  HAAA  single  0.970  0.020  1.090
 8JZ  CAA  HAAB  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
 8JZ  OAG   CAH  CAB   111.32  3.000
 8JZ  OAG   CAH  OAC   123.32  3.000
 8JZ  CAB   CAH  OAC   125.36  3.000
 8JZ  HABB  CAB  HABA  107.22  3.000
 8JZ  HABB  CAB  HAB   109.09  3.000
 8JZ  HABA  CAB  HAB   109.00  3.000
 8JZ  HABB  CAB  CAH   110.56  3.000
 8JZ  HABA  CAB  CAH   110.41  3.000
 8JZ  HAB   CAB  CAH   110.48  3.000
 8JZ  CAF   OAG  CAH   118.03  3.000
 8JZ  HAFA  CAF  HAF   107.42  3.000
 8JZ  HAFA  CAF  CAE   110.76  3.000
 8JZ  HAF   CAF  CAE   110.64  3.000
 8JZ  HAFA  CAF  OAG   109.98  3.000
 8JZ  HAF   CAF  OAG   110.05  3.000
 8JZ  CAE   CAF  OAG   107.99  3.000
 8JZ  HAEA  CAE  HAE   106.65  3.000
 8JZ  HAEA  CAE  CAD   109.56  3.000
 8JZ  HAE   CAE  CAD   109.55  3.000
 8JZ  HAEA  CAE  CAF   109.54  3.000
 8JZ  HAE   CAE  CAF   109.72  3.000
 8JZ  CAD   CAE  CAF   111.69  3.000
 8JZ  HADA  CAD  HAD   106.08  3.000
 8JZ  HADA  CAD  CAA   109.58  3.000
 8JZ  HAD   CAD  CAA   109.52  3.000
 8JZ  HADA  CAD  CAE   109.63  3.000
 8JZ  HAD   CAD  CAE   109.60  3.000
 8JZ  CAA   CAD  CAE   112.25  3.000
 8JZ  HAAB  CAA  HAAA  107.61  3.000
 8JZ  HAAB  CAA  HAA   107.53  3.000
 8JZ  HAAA  CAA  HAA   107.60  3.000
 8JZ  HAAB  CAA  CAD   111.21  3.000
 8JZ  HAAA  CAA  CAD   111.57  3.000
 8JZ  HAA   CAA  CAD   111.14  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
 8JZ  Var_01  CAE  CAF  OAG  CAH  -177.37  30.0  3
 8JZ  Var_02  CAD  CAE  CAF  OAG   179.81  30.0  3
 8JZ  Var_03  CAA  CAD  CAE  CAF  -179.47  30.0  3
 8JZ  Var_04  HAB  CAB  CAH  OAC    -2.03  30.0  3
 8JZ  Var_05  HAA  CAA  CAD  CAE    60.02  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
 8JZ  plan-1  OAC  0.020
 8JZ  plan-1  CAH  0.020
 8JZ  plan-1  CAB  0.020
 8JZ  plan-1  OAG  0.020

