# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:21:04 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)\C(O)=C\O[P](O)(O)=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
 1AE  1AE  '(1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate'  ligand  24  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AE
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
 1AE  C1    C  CH3   0  -0.666  0.9770   0.2540  -0.4395
 1AE  C2    C  CH2   0  -0.420  1.1242   1.7558  -0.6402
 1AE  C3    C  CH2   0  -0.591  2.1701   2.0705  -1.6995
 1AE  C4    C  C     0   0.364  2.3541   3.5397  -1.9652
 1AE  O4    O  O     0  -0.423  1.6980   4.3962  -1.4017
 1AE  C5    C  C     0   0.169  3.3560   3.9992  -2.9521
 1AE  O5    O  OH1   0  -0.628  3.4400   5.3281  -3.1460
 1AE  C6    C  C1    0  -0.020  4.1416   3.1443  -3.6130
 1AE  O7    O  O2    0  -0.570  5.0536   3.6187  -4.5022
 1AE  P     P  P     0   1.457  5.9521   2.6439  -5.4427
 1AE  O8    O  OH1   0  -0.720  5.3855   2.8562  -6.9098
 1AE  O9    O  O     0  -0.693  6.0180   1.2632  -4.9318
 1AE  O10   O  OH1   0  -0.717  7.2817   3.4874  -5.6045
 1AE  H11   H  HCH3  0   0.234  0.2302   0.0306   0.3225
 1AE  H12   H  HCH3  0   0.221  0.6670  -0.2410  -1.3616
 1AE  H13   H  HCH3  0   0.221  1.9181  -0.1995  -0.1234
 1AE  H21   H  HCH2  0   0.229  0.1623   2.1828  -0.9301
 1AE  H22   H  HCH2  0   0.229  1.4025   2.2267   0.3049
 1AE  H31   H  HCH2  0   0.273  3.1346   1.6425  -1.4085
 1AE  H32   H  HCH2  0   0.275  1.9043   1.5823  -2.6431
 1AE  HO5   H  HOH1  0   0.466  2.7812   5.7491  -2.5736
 1AE  H62   H  H     0   0.289  4.0895   2.0745  -3.4629
 1AE  HO10  H  HOH1  0   0.511  7.8295   3.5383  -4.8090
 1AE  HO8   H  HOH1  0   0.509  4.7046   2.2187  -7.1647

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
 1AE  C1   C2    single  1.522  0.020  1.522
 1AE  C1   H11   single  0.970  0.020  1.090
 1AE  C1   H12   single  0.970  0.020  1.090
 1AE  C1   H13   single  0.970  0.020  1.090
 1AE  C2   C3    single  1.522  0.020  1.522
 1AE  C2   H21   single  0.970  0.020  1.090
 1AE  C2   H22   single  0.970  0.020  1.090
 1AE  C3   C4    single  1.504  0.020  1.504
 1AE  C3   H31   single  0.970  0.020  1.090
 1AE  C3   H32   single  0.970  0.020  1.090
 1AE  C4   C5    single  1.480  0.020  1.480
 1AE  C4   O4    double  1.217  0.020  1.217
 1AE  C5   C6    double  1.336  0.020  1.336
 1AE  C5   O5    single  1.346  0.020  1.346
 1AE  O5   HO5   single  0.850  0.020  0.980
 1AE  C6   O7    single  1.359  0.020  1.359
 1AE  C6   H62   single  0.930  0.020  1.080
 1AE  O7   P     single  1.625  0.020  1.625
 1AE  P    O9    double  1.474  0.020  1.474
 1AE  P    O8    single  1.587  0.020  1.587
 1AE  P    O10   single  1.583  0.020  1.583
 1AE  O8   HO8   single  0.850  0.020  0.980
 1AE  O10  HO10  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
 1AE  H13   C1   H12  107.53  3.000
 1AE  H13   C1   H11  107.65  3.000
 1AE  H12   C1   H11  107.64  3.000
 1AE  H13   C1   C2   111.39  3.000
 1AE  H12   C1   C2   111.32  3.000
 1AE  H11   C1   C2   111.13  3.000
 1AE  H22   C2   H21  106.60  3.000
 1AE  H22   C2   C3   109.76  3.000
 1AE  H21   C2   C3   109.87  3.000
 1AE  H22   C2   C1   109.64  3.000
 1AE  H21   C2   C1   109.62  3.000
 1AE  C3    C2   C1   111.24  3.000
 1AE  H32   C3   H31  105.58  3.000
 1AE  H32   C3   C4   108.23  3.000
 1AE  H31   C3   C4   108.73  3.000
 1AE  H32   C3   C2   109.93  3.000
 1AE  H31   C3   C2   109.86  3.000
 1AE  C4    C3   C2   114.14  3.000
 1AE  C5    C4   O4   117.08  3.000
 1AE  O4    C4   C3   122.66  3.000
 1AE  C5    C4   C3   120.26  3.000
 1AE  C6    C5   O5   121.60  3.000
 1AE  O5    C5   C4   116.43  3.000
 1AE  C6    C5   C4   121.97  3.000
 1AE  HO5   O5   C5   107.55  3.000
 1AE  H62   C6   O7   117.93  3.000
 1AE  H62   C6   C5   122.41  3.000
 1AE  O7    C6   C5   119.66  3.000
 1AE  P     O7   C6   122.69  3.000
 1AE  O10   P    O9   119.81  3.000
 1AE  O10   P    O8    97.71  3.000
 1AE  O9    P    O8   117.51  3.000
 1AE  O10   P    O7   101.76  3.000
 1AE  O8    P    O7   104.91  3.000
 1AE  O9    P    O7   112.70  3.000
 1AE  HO8   O8   P    114.01  3.000
 1AE  HO10  O10  P    114.82  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
 1AE  Var_01  O7   C6  C5  C4  -179.49   0.0  2
 1AE  Var_02  C4   C3  C2  C1   179.14  30.0  3
 1AE  Var_03  C5   C4  C3  C2   178.83  30.0  3
 1AE  Var_04  C6   C5  C4  C3    -1.42  30.0  2
 1AE  Var_05  O9   P   O7  C6   -19.40  30.0  3
 1AE  Var_06  H11  C1  C2  C3   179.78  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
 1AE  plan-1  C3   0.020
 1AE  plan-1  C4   0.020
 1AE  plan-1  O4   0.020
 1AE  plan-1  C5   0.020
 1AE  plan-2  C4   0.020
 1AE  plan-2  C5   0.020
 1AE  plan-2  O5   0.020
 1AE  plan-2  C6   0.020
 1AE  plan-2  O7   0.020
 1AE  plan-2  H62  0.020

