# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:33:10 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6,6-dihydroxy-1-methoxyhexan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)CCCC(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
 M1T  M1T  6,6-dihydroxy-1-methoxyhexan-2-one  ligand  25  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M1T
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
 M1T  CAA   C  CH3   0  -0.399   5.1971  -0.3222   0.2113
 M1T  OAB   O  O     0  -0.395   1.5924   1.3736  -0.5105
 M1T  OAC   O  OH1   0  -0.671  -4.5127  -0.8926   0.0523
 M1T  OAD   O  OH1   0  -0.664  -3.6426   1.2252   0.4390
 M1T  CAE   C  CH2   0  -0.419  -0.9512   0.1940  -0.1495
 M1T  CAF   C  CH2   0  -0.566   0.3391  -0.5752   0.0823
 M1T  CAG   C  CH2   0  -0.500  -2.1709  -0.6842   0.0963
 M1T  CAH   C  CH2   0  -0.218   2.8777  -0.4967   0.2064
 M1T  OAI   O  O2    0  -0.478   3.9745   0.3078  -0.0831
 M1T  CAJ   C  C     0   0.355   1.5942   0.2317  -0.1187
 M1T  CAK   C  CH1   0   0.270  -3.4825   0.0088  -0.2367
 M1T  HAA   H  HCH3  0   0.237   5.9981   0.3666  -0.0536
 M1T  HAAA  H  HCH3  0   0.208   5.2885  -0.5666   1.2759
 M1T  HAAB  H  HCH3  0   0.208   5.3330  -1.2471  -0.3614
 M1T  HOAC  H  HOH1  0   0.453  -5.3358  -0.5536  -0.3158
 M1T  HOAD  H  HOH1  0   0.444  -3.4986   1.0798   1.3819
 M1T  HAE   H  HCH2  0   0.230  -0.9800   1.0655   0.5073
 M1T  HAEA  H  HCH2  0   0.228  -0.9717   0.5738  -1.1745
 M1T  HAF   H  HCH2  0   0.267   0.3626  -0.9984   1.0928
 M1T  HAFA  H  HCH2  0   0.272   0.3937  -1.4418  -0.5865
 M1T  HAG   H  HCH2  0   0.235  -2.1009  -1.5894  -0.5136
 M1T  HAGA  H  HCH2  0   0.231  -2.1906  -1.0130   1.1423
 M1T  HAH   H  HCH2  0   0.236   2.8925  -1.4412  -0.3597
 M1T  HAHA  H  HCH2  0   0.238   2.8425  -0.7865   1.2688
 M1T  HAK   H  HCH1  0   0.198  -3.4924   0.2826  -1.2992

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
 M1T  CAA  OAI   single  1.407  0.020  1.407
 M1T  OAB  CAJ   double  1.207  0.020  1.207
 M1T  OAC  CAK   single  1.399  0.020  1.399
 M1T  OAD  CAK   single  1.401  0.020  1.401
 M1T  CAE  CAF   single  1.520  0.020  1.520
 M1T  CAE  CAG   single  1.523  0.020  1.523
 M1T  CAF  CAJ   single  1.506  0.020  1.506
 M1T  CAG  CAK   single  1.520  0.020  1.520
 M1T  CAH  OAI   single  1.391  0.020  1.391
 M1T  CAH  CAJ   single  1.511  0.020  1.511
 M1T  CAA  HAA   single  0.970  0.020  1.090
 M1T  CAA  HAAA  single  0.970  0.020  1.090
 M1T  CAA  HAAB  single  0.970  0.020  1.090
 M1T  OAC  HOAC  single  0.850  0.020  0.980
 M1T  OAD  HOAD  single  0.850  0.020  0.980
 M1T  CAE  HAE   single  0.970  0.020  1.090
 M1T  CAE  HAEA  single  0.970  0.020  1.090
 M1T  CAF  HAF   single  0.970  0.020  1.090
 M1T  CAF  HAFA  single  0.970  0.020  1.090
 M1T  CAG  HAG   single  0.970  0.020  1.090
 M1T  CAG  HAGA  single  0.970  0.020  1.090
 M1T  CAH  HAH   single  0.970  0.020  1.090
 M1T  CAH  HAHA  single  0.970  0.020  1.090
 M1T  CAK  HAK   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
 M1T  HAAB  CAA  HAAA  108.00  3.000
 M1T  HAAB  CAA  HAA   108.38  3.000
 M1T  HAAA  CAA  HAA   108.41  3.000
 M1T  HAAB  CAA  OAI   112.11  3.000
 M1T  HAAA  CAA  OAI   112.07  3.000
 M1T  HAA   CAA  OAI   107.76  3.000
 M1T  HOAC  OAC  CAK   108.88  3.000
 M1T  HOAD  OAD  CAK   108.88  3.000
 M1T  HAEA  CAE  HAE   106.63  3.000
 M1T  HAEA  CAE  CAG   109.67  3.000
 M1T  HAE   CAE  CAG   110.00  3.000
 M1T  HAEA  CAE  CAF   109.56  3.000
 M1T  HAE   CAE  CAF   109.56  3.000
 M1T  CAG   CAE  CAF   111.31  3.000
 M1T  HAFA  CAF  HAF   104.85  3.000
 M1T  HAFA  CAF  CAJ   107.50  3.000
 M1T  HAF   CAF  CAJ   108.19  3.000
 M1T  HAFA  CAF  CAE   110.45  3.000
 M1T  HAF   CAF  CAE   110.75  3.000
 M1T  CAJ   CAF  CAE   114.59  3.000
 M1T  HAGA  CAG  HAG   106.55  3.000
 M1T  HAGA  CAG  CAK   109.28  3.000
 M1T  HAG   CAG  CAK   108.08  3.000
 M1T  HAGA  CAG  CAE   109.95  3.000
 M1T  HAG   CAG  CAE   109.64  3.000
 M1T  CAK   CAG  CAE   113.12  3.000
 M1T  HAHA  CAH  HAH   105.70  3.000
 M1T  HAHA  CAH  CAJ   107.88  3.000
 M1T  HAH   CAH  CAJ   108.31  3.000
 M1T  HAHA  CAH  OAI   112.21  3.000
 M1T  HAH   CAH  OAI   112.24  3.000
 M1T  CAJ   CAH  OAI   110.26  3.000
 M1T  CAH   OAI  CAA   112.51  3.000
 M1T  CAH   CAJ  CAF   114.90  3.000
 M1T  CAH   CAJ  OAB   121.80  3.000
 M1T  CAF   CAJ  OAB   123.30  3.000
 M1T  HAK   CAK  CAG   109.49  3.000
 M1T  HAK   CAK  OAD   104.44  3.000
 M1T  CAG   CAK  OAD   112.88  3.000
 M1T  HAK   CAK  OAC   110.74  3.000
 M1T  CAG   CAK  OAC   107.24  3.000
 M1T  OAD   CAK  OAC   112.06  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
 M1T  Var_01  CAJ  CAH  OAI  CAA   179.59  30.0  1
 M1T  Var_02  CAE  CAF  CAJ  OAB    -4.30  30.0  1
 M1T  Var_03  OAI  CAH  CAJ  OAB    -3.24  30.0  1
 M1T  Var_04  CAE  CAG  CAK  OAC  -179.07  30.0  2
 M1T  Var_05  CAK  CAG  CAE  CAF  -175.15  30.0  3
 M1T  Var_06  CAJ  CAF  CAE  CAG  -179.04  30.0  3
 M1T  Var_07  HAA  CAA  OAI  CAH   179.36  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
 M1T  plan-1  OAB  0.020
 M1T  plan-1  CAF  0.020
 M1T  plan-1  CAH  0.020
 M1T  plan-1  CAJ  0.020

