# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:06:24 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-hydroxy-6-methylheptan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)CCC(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
 LTL  LTL  6-hydroxy-6-methylheptan-3-one  ligand  26  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LTL
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
 LTL  C1    C  CH3   0  -0.666  -1.0626   0.0021  -3.2149
 LTL  C2    C  CT    0   0.198   0.0443   0.0252  -2.1616
 LTL  C6    C  CH2   0  -0.431  -0.5975   0.0885  -0.7671
 LTL  C7    C  CH2   0  -0.561   0.3955   0.0727   0.3831
 LTL  C10   C  C     0   0.409  -0.2332   0.0133   1.7532
 LTL  C13   C  CH2   0  -0.547   0.7328  -0.0526   2.9113
 LTL  C14   C  CH3   0  -0.662   0.0787  -0.0728   4.2808
 LTL  O20   O  O     0  -0.413  -1.4327   0.0216   1.9191
 LTL  O21   O  OH1   0  -0.676   0.8569  -1.1359  -2.2855
 LTL  C22   C  CH3   0  -0.668   0.9647   1.2129  -2.4126
 LTL  HC11  H  HCH3  0   0.232  -0.6428  -0.0453  -4.2212
 LTL  HC12  H  HCH3  0   0.226  -1.7174  -0.8623  -3.0792
 LTL  HC13  H  HCH3  0   0.224  -1.6840   0.8963  -3.1519
 LTL  HC61  H  HCH2  0   0.229  -1.2865  -0.7572  -0.6652
 LTL  HC62  H  HCH2  0   0.228  -1.2181   0.9869  -0.7094
 LTL  HC71  H  HCH2  0   0.268   1.0373   0.9602   0.3665
 LTL  HC72  H  HCH2  0   0.264   1.0841  -0.7734   0.2922
 LTL  H131  H  HCH2  0   0.262   1.4204   0.7942   2.8199
 LTL  H132  H  HCH2  0   0.263   1.3616  -0.9376   2.7675
 LTL  H141  H  HCH3  0   0.234   0.8381  -0.1297   5.0596
 LTL  H142  H  HCH3  0   0.227  -0.5104   0.8269   4.4571
 LTL  H143  H  HCH3  0   0.227  -0.5814  -0.9319   4.3987
 LTL  H21   H  HOH1  0   0.441   0.2938  -1.9093  -2.1723
 LTL  H221  H  HCH3  0   0.225   0.4152   2.1493  -2.3119
 LTL  H222  H  HCH3  0   0.235   1.8030   1.2394  -1.7150
 LTL  H223  H  HCH3  0   0.233   1.3751   1.1773  -3.4235

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
 LTL  C1   C2    single  1.528  0.020  1.528
 LTL  C1   HC11  single  0.970  0.020  1.090
 LTL  C1   HC12  single  0.970  0.020  1.090
 LTL  C1   HC13  single  0.970  0.020  1.090
 LTL  C2   C6    single  1.536  0.020  1.536
 LTL  C2   O21   single  1.423  0.020  1.423
 LTL  C2   C22   single  1.523  0.020  1.523
 LTL  C6   C7    single  1.520  0.020  1.520
 LTL  C6   HC61  single  0.970  0.020  1.090
 LTL  C6   HC62  single  0.970  0.020  1.090
 LTL  C7   C10   single  1.509  0.020  1.509
 LTL  C7   HC71  single  0.970  0.020  1.090
 LTL  C7   HC72  single  0.970  0.020  1.090
 LTL  C10  C13   single  1.510  0.020  1.510
 LTL  C10  O20   double  1.211  0.020  1.211
 LTL  C13  C14   single  1.518  0.020  1.518
 LTL  C13  H131  single  0.970  0.020  1.090
 LTL  C13  H132  single  0.970  0.020  1.090
 LTL  C14  H141  single  0.970  0.020  1.090
 LTL  C14  H142  single  0.970  0.020  1.090
 LTL  C14  H143  single  0.970  0.020  1.090
 LTL  O21  H21   single  0.850  0.020  0.980
 LTL  C22  H221  single  0.970  0.020  1.090
 LTL  C22  H222  single  0.970  0.020  1.090
 LTL  C22  H223  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
 LTL  HC13  C1   HC12  107.45  3.000
 LTL  HC13  C1   HC11  107.94  3.000
 LTL  HC12  C1   HC11  108.10  3.000
 LTL  HC13  C1   C2    111.13  3.000
 LTL  HC12  C1   C2    111.12  3.000
 LTL  HC11  C1   C2    110.95  3.000
 LTL  C22   C2   O21   106.07  3.000
 LTL  C22   C2   C6    111.71  3.000
 LTL  O21   C2   C6    110.57  3.000
 LTL  C22   C2   C1    109.62  3.000
 LTL  O21   C2   C1    109.96  3.000
 LTL  C6    C2   C1    108.89  3.000
 LTL  HC62  C6   HC61  105.81  3.000
 LTL  HC62  C6   C7    109.84  3.000
 LTL  HC61  C6   C7    109.42  3.000
 LTL  HC62  C6   C2    108.59  3.000
 LTL  HC61  C6   C2    108.38  3.000
 LTL  C7    C6   C2    114.43  3.000
 LTL  HC72  C7   HC71  104.86  3.000
 LTL  HC72  C7   C10   107.89  3.000
 LTL  HC71  C7   C10   106.85  3.000
 LTL  HC72  C7   C6    110.87  3.000
 LTL  HC71  C7   C6    111.28  3.000
 LTL  C10   C7   C6    114.55  3.000
 LTL  O20   C10  C13   121.94  3.000
 LTL  O20   C10  C7    122.48  3.000
 LTL  C13   C10  C7    115.58  3.000
 LTL  H132  C13  H131  104.69  3.000
 LTL  H132  C13  C14   110.80  3.000
 LTL  H131  C13  C14   110.87  3.000
 LTL  H132  C13  C10   107.58  3.000
 LTL  H131  C13  C10   107.71  3.000
 LTL  C14   C13  C10   114.64  3.000
 LTL  H143  C14  H142  107.81  3.000
 LTL  H143  C14  H141  107.68  3.000
 LTL  H142  C14  H141  107.72  3.000
 LTL  H143  C14  C13   111.67  3.000
 LTL  H142  C14  C13   111.59  3.000
 LTL  H141  C14  C13   110.20  3.000
 LTL  H21   O21  C2    108.12  3.000
 LTL  H223  C22  H222  107.70  3.000
 LTL  H223  C22  H221  107.64  3.000
 LTL  H222  C22  H221  107.90  3.000
 LTL  H223  C22  C2    110.75  3.000
 LTL  H222  C22  C2    112.20  3.000
 LTL  H221  C22  C2    110.48  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
 LTL  Var_01  C7    C6   C2   C1    178.16  30.0  3
 LTL  Var_02  C10   C7   C6   C2   -174.93  30.0  3
 LTL  Var_03  C13   C10  C7   C6    177.93  30.0  3
 LTL  Var_04  C14   C13  C10  C7    178.39  30.0  3
 LTL  Var_05  H221  C22  C2   C1     62.62  30.0  3
 LTL  Var_06  HC11  C1   C2   C6   -179.86  30.0  3
 LTL  Var_07  H141  C14  C13  C10   179.50  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
 LTL  plan-1  C7   0.020
 LTL  plan-1  C10  0.020
 LTL  plan-1  C13  0.020
 LTL  plan-1  O20  0.020

