# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:46:53 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: (2E)-but-2-ene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC/C=C/CO
#
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
 89N  89N  "(2E)-but-2-ene-1,4-diol"
  ligand  14  6  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_89N
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
 89N  C2  C  CH2   0  -0.198  16.4769  -19.5383  37.3809
 89N  C3  C  CH2   0  -0.180  14.8954  -22.7588  38.9090
 89N  C4  C  C1    0  -0.235  15.4972  -20.5102  37.9521
 89N  C5  C  C1    0  -0.272  15.8131  -21.7517  38.3022
 89N  O1  O  OH1   0  -0.662  13.6019  -22.2367  39.0605
 89N  O2  O  OH1   0  -0.669  15.9965  -19.0931  36.1270
 89N  H1  H  HCH2  0   0.202  16.5894  -18.6955  38.0761
 89N  H2  H  HCH2  0   0.198  17.4640  -20.0114  37.2960
 89N  H3  H  HCH2  0   0.210  14.9033  -23.6554  38.2717
 89N  H4  H  HCH2  0   0.210  15.3247  -23.0779  39.8701
 89N  H5  H  H     0   0.240  14.4872  -20.1386  38.0943
 89N  H6  H  H     0   0.248  16.8291  -22.1078  38.1505
 89N  H7  H  HOH1  0   0.457  13.0512  -22.9122  39.4657
 89N  H8  H  HOH1  0   0.449  16.5403  -18.3517  35.8456

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
 89N  C2  C4  single  1.494  0.020  1.494
 89N  C4  C5  double  1.328  0.020  1.328
 89N  C5  C3  single  1.491  0.020  1.491
 89N  C3  O1  single  1.403  0.020  1.403
 89N  C2  O2  single  1.415  0.020  1.415
 89N  C2  H1  single  0.970  0.020  1.090
 89N  C2  H2  single  0.970  0.020  1.090
 89N  C3  H3  single  0.970  0.020  1.090
 89N  C3  H4  single  0.970  0.020  1.090
 89N  C4  H5  single  0.930  0.020  1.080
 89N  C5  H6  single  0.930  0.020  1.080
 89N  O1  H7  single  0.850  0.020  0.980
 89N  O2  H8  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
 89N  H2  C2  H1  106.71  3.000
 89N  H2  C2  O2  111.86  3.000
 89N  H1  C2  O2  110.75  3.000
 89N  H2  C2  C4  109.82  3.000
 89N  H1  C2  C4  108.94  3.000
 89N  O2  C2  C4  108.72  3.000
 89N  H4  C3  H3  105.49  3.000
 89N  H4  C3  O1  111.93  3.000
 89N  H3  C3  O1  111.87  3.000
 89N  H4  C3  C5  108.14  3.000
 89N  H3  C3  C5  108.07  3.000
 89N  O1  C3  C5  111.09  3.000
 89N  H5  C4  C5  120.45  3.000
 89N  H5  C4  C2  115.96  3.000
 89N  C5  C4  C2  123.58  3.000
 89N  H6  C5  C4  119.45  3.000
 89N  H6  C5  C3  114.24  3.000
 89N  C4  C5  C3  126.31  3.000
 89N  H7  O1  C3  108.19  3.000
 89N  H8  O2  C2  108.06  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
 89N  Var_01  C3  C5  C4  C2   178.30   0.0  2
 89N  Var_02  O1  C3  C5  C4     0.81  30.0  3
 89N  Var_03  O2  C2  C4  C5   123.12  30.0  1
 89N  Var_04  H6  C5  C4  C2    -1.57   0.0  2
 89N  Var_05  H5  C4  C5  C3    -0.26   0.0  2
 89N  Var_06  H3  C3  C5  C4   123.89  30.0  3
 89N  Var_07  H4  C3  C5  C4  -122.38  30.0  3
 89N  Var_08  H1  C2  C4  C5  -116.10  30.0  1
 89N  Var_09  H2  C2  C4  C5     0.44  30.0  1
 89N  Var_10  H6  C5  C3  O1  -179.31  30.0  1
 89N  Var_11  H5  C4  C2  O2   -58.25  30.0  3
 89N  Var_12  H6  C5  C4  H5   179.87   0.0  2

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
 89N  plan-1  C2  0.020
 89N  plan-1  C3  0.020
 89N  plan-1  C4  0.020
 89N  plan-1  C5  0.020
 89N  plan-1  H5  0.020
 89N  plan-1  H6  0.020

