# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 22:41:25 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: (2E)-but-2-enal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\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
 CRD  CRD  '(2E)-but-2-enal          '  ligand  11  5  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRD
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
 CRD  CC1   C  CH3   0  -0.713  -0.2029  -0.0367   2.4874
 CRD  CC2   C  C1    0  -0.173   0.3474  -0.1388   1.1137
 CRD  CC3   C  C1    0  -0.329  -0.3029   0.1786  -0.0113
 CRD  CC4   C  C1    0   0.138   0.3669   0.0272  -1.2959
 CRD  OC1   O  O     0  -0.413  -0.1319   0.2810  -2.3716
 CRD  HC11  H  HCH3  0   0.259   0.4133   0.6321   3.0920
 CRD  HC12  H  HCH3  0   0.249  -1.2281   0.3282   2.4974
 CRD  HC13  H  HCH3  0   0.259  -0.1719  -1.0104   2.9809
 CRD  HC2   H  H     0   0.269   1.3687  -0.5041   1.0325
 CRD  HC3   H  H     0   0.265  -1.3227   0.5490   0.0036
 CRD  HC4   H  H     0   0.188   1.4043  -0.3499  -1.2276

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
 CRD  CC1  CC2   single  1.483  0.020  1.483
 CRD  CC1  HC11  single  0.970  0.020  1.090
 CRD  CC1  HC12  single  0.970  0.020  1.090
 CRD  CC1  HC13  single  0.970  0.020  1.090
 CRD  CC2  CC3   double  1.338  0.020  1.338
 CRD  CC2  HC2   single  0.930  0.020  1.080
 CRD  CC3  CC4   single  1.457  0.020  1.457
 CRD  CC3  HC3   single  0.930  0.020  1.080
 CRD  CC4  OC1   double  1.213  0.020  1.213
 CRD  CC4  HC4   single  0.930  0.020  1.080

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
 CRD  HC13  CC1  HC12  108.76  3.000
 CRD  HC13  CC1  HC11  106.26  3.000
 CRD  HC12  CC1  HC11  108.73  3.000
 CRD  HC13  CC1  CC2   110.28  3.000
 CRD  HC12  CC1  CC2   112.39  3.000
 CRD  HC11  CC1  CC2   110.21  3.000
 CRD  HC2   CC2  CC3   118.26  3.000
 CRD  HC2   CC2  CC1   116.13  3.000
 CRD  CC3   CC2  CC1   125.61  3.000
 CRD  HC3   CC3  CC4   118.67  3.000
 CRD  HC3   CC3  CC2   121.76  3.000
 CRD  CC4   CC3  CC2   119.57  3.000
 CRD  HC4   CC4  OC1   120.80  3.000
 CRD  HC4   CC4  CC3   114.35  3.000
 CRD  OC1   CC4  CC3   124.85  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
 CRD  Var_01  CC4   CC3  CC2  CC1   179.97   0.0  2
 CRD  Var_02  OC1   CC4  CC3  CC2   179.73  30.0  2
 CRD  Var_03  HC11  CC1  CC2  CC3  -121.04  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
 CRD  plan-1  CC1  0.020
 CRD  plan-1  CC2  0.020
 CRD  plan-1  CC3  0.020
 CRD  plan-1  CC4  0.020
 CRD  plan-1  HC2  0.020
 CRD  plan-1  HC3  0.020
 CRD  plan-2  CC3  0.020
 CRD  plan-2  CC4  0.020
 CRD  plan-2  OC1  0.020
 CRD  plan-2  HC4  0.020

