# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:29:51 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(=O)CN/C=C/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
 ISS  ISS  (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal  ligand  22  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ISS
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
 ISS  CAG   C  C1    0   0.114  -4.5253  -0.4326   0.0195
 ISS  OAH   O  O     0  -0.476  -5.6526   0.0446   0.0310
 ISS  CAI   C  C1    0  -0.462  -3.3006   0.2975  -0.0215
 ISS  CAJ   C  C1    0   0.089  -2.1266  -0.4000  -0.0306
 ISS  NAK   N  NH1   0  -0.610  -0.9037   0.1153  -0.0646
 ISS  CAL   C  CH2   0  -0.339   0.2942  -0.6772  -0.0986
 ISS  CAM   C  C     0   0.359   1.5270   0.1950  -0.0187
 ISS  OAN   O  O     0  -0.392   1.4410   1.4003   0.0172
 ISS  CAO   C  CH2   0  -0.589   2.8341  -0.5408   0.0070
 ISS  CAP   C  CH2   0  -0.136   4.0474   0.3690   0.0116
 ISS  OAQ   O  OH1   0  -0.671   5.1924  -0.4537   0.0352
 ISS  HAG   H  H     0   0.161  -4.3933  -1.5332   0.0407
 ISS  HAI   H  H     0   0.253  -3.3133   1.3817  -0.0459
 ISS  HAJ   H  H     0   0.285  -2.1643  -1.4857  -0.0073
 ISS  HNAK  H  HNH1  0   0.406  -0.7890   1.1186  -0.0938
 ISS  HAL   H  HCH2  0   0.289   0.3236  -1.3903   0.7314
 ISS  HALA  H  HCH2  0   0.288   0.3622  -1.2703  -1.0176
 ISS  HAO   H  HCH2  0   0.284   2.8385  -1.1890   0.8905
 ISS  HAOA  H  HCH2  0   0.281   2.8651  -1.2178  -0.8536
 ISS  HAP   H  HCH2  0   0.205   4.0304   1.0095  -0.8779
 ISS  HAPA  H  HCH2  0   0.205   4.0092   1.0301   0.8847
 ISS  HOAQ  H  HOH1  0   0.456   5.9676   0.1148   0.0349

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
 ISS  CAG  OAH   double  1.224  0.020  1.224
 ISS  CAG  CAI   single  1.426  0.020  1.426
 ISS  CAI  CAJ   double  1.366  0.020  1.366
 ISS  CAJ  NAK   single  1.327  0.020  1.327
 ISS  NAK  CAL   single  1.437  0.020  1.437
 ISS  CAL  CAM   single  1.512  0.020  1.512
 ISS  CAM  OAN   double  1.209  0.020  1.209
 ISS  CAM  CAO   single  1.500  0.020  1.500
 ISS  CAO  CAP   single  1.517  0.020  1.517
 ISS  CAP  OAQ   single  1.410  0.020  1.410
 ISS  CAG  HAG   single  0.930  0.020  1.080
 ISS  CAI  HAI   single  0.930  0.020  1.080
 ISS  CAJ  HAJ   single  0.930  0.020  1.080
 ISS  NAK  HNAK  single  0.860  0.020  1.020
 ISS  CAL  HAL   single  0.970  0.020  1.090
 ISS  CAL  HALA  single  0.970  0.020  1.090
 ISS  CAO  HAO   single  0.970  0.020  1.090
 ISS  CAO  HAOA  single  0.970  0.020  1.090
 ISS  CAP  HAP   single  0.970  0.020  1.090
 ISS  CAP  HAPA  single  0.970  0.020  1.090
 ISS  OAQ  HOAQ  single  0.850  0.020  0.980

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
 ISS  HAG   CAG  CAI  113.98  3.000
 ISS  HAG   CAG  OAH  119.76  3.000
 ISS  CAI   CAG  OAH  126.26  3.000
 ISS  HAI   CAI  CAJ  121.37  3.000
 ISS  HAI   CAI  CAG  120.15  3.000
 ISS  CAJ   CAI  CAG  118.48  3.000
 ISS  HAJ   CAJ  NAK  114.85  3.000
 ISS  HAJ   CAJ  CAI  118.71  3.000
 ISS  NAK   CAJ  CAI  126.43  3.000
 ISS  HNAK  NAK  CAL  116.90  3.000
 ISS  HNAK  NAK  CAJ  119.39  3.000
 ISS  CAL   NAK  CAJ  123.68  3.000
 ISS  HALA  CAL  HAL  106.36  3.000
 ISS  HALA  CAL  CAM  107.81  3.000
 ISS  HAL   CAL  CAM  108.29  3.000
 ISS  HALA  CAL  NAK  111.72  3.000
 ISS  HAL   CAL  NAK  111.33  3.000
 ISS  CAM   CAL  NAK  111.12  3.000
 ISS  CAO   CAM  OAN  123.40  3.000
 ISS  CAO   CAM  CAL  115.35  3.000
 ISS  OAN   CAM  CAL  121.24  3.000
 ISS  HAOA  CAO  HAO  105.53  3.000
 ISS  HAOA  CAO  CAP  110.52  3.000
 ISS  HAO   CAO  CAP  110.44  3.000
 ISS  HAOA  CAO  CAM  108.32  3.000
 ISS  HAO   CAO  CAM  107.91  3.000
 ISS  CAP   CAO  CAM  113.76  3.000
 ISS  HAPA  CAP  HAP  107.06  3.000
 ISS  HAPA  CAP  OAQ  111.53  3.000
 ISS  HAP   CAP  OAQ  111.53  3.000
 ISS  HAPA  CAP  CAO  109.66  3.000
 ISS  HAP   CAP  CAO  109.61  3.000
 ISS  OAQ   CAP  CAO  107.44  3.000
 ISS  HOAQ  OAQ  CAP  108.04  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
 ISS  Var_01  NAK  CAJ  CAI  CAG  -179.88   0.0  2
 ISS  Var_02  CAJ  CAI  CAG  OAH  -179.92  30.0  2
 ISS  Var_03  CAL  NAK  CAJ  CAI  -178.75  30.0  2
 ISS  Var_04  CAM  CAL  NAK  CAJ  -175.37  30.0  3
 ISS  Var_05  OAN  CAM  CAL  NAK    -2.46  30.0  3
 ISS  Var_06  CAP  CAO  CAM  CAL   176.88  30.0  3
 ISS  Var_07  OAQ  CAP  CAO  CAM  -179.95  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
 ISS  plan-1  CAL  0.020
 ISS  plan-1  CAM  0.020
 ISS  plan-1  OAN  0.020
 ISS  plan-1  CAO  0.020
 ISS  plan-2  CAG  0.020
 ISS  plan-2  OAH  0.020
 ISS  plan-2  CAI  0.020
 ISS  plan-2  HAG  0.020
 ISS  plan-3  CAG  0.020
 ISS  plan-3  CAI  0.020
 ISS  plan-3  CAJ  0.020
 ISS  plan-3  NAK  0.020
 ISS  plan-3  HAI  0.020
 ISS  plan-3  HAJ  0.020

