# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:28:12 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[C@@H](O)C(C)C
#
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
 05U  05U  (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol  ligand  32  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_05U
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
 05U  N3   N  NH2   0  -0.797   0.2310  -0.1736  -1.7388
 05U  C11  C  CH1   0  -0.133   0.1542  -0.1809  -0.2847
 05U  C12  C  CH2   0  -0.395   1.3801   0.5089   0.3105
 05U  C13  C  CH1   0  -0.218   2.7333  -0.0477  -0.1325
 05U  C15  C  CH3   0  -0.654   3.8578   0.7569   0.5131
 05U  C14  C  CH3   0  -0.664   2.8818  -1.5296   0.1966
 05U  C16  C  CH1   0   0.080  -1.1384   0.4297   0.2957
 05U  O6   O  OH1   0  -0.670  -1.2185   1.8153   0.0107
 05U  C17  C  CH1   0  -0.279  -2.4227  -0.2974  -0.1285
 05U  C23  C  CH3   0  -0.668  -2.3774  -1.7828   0.2239
 05U  C18  C  CH3   0  -0.647  -3.6539   0.3462   0.5057
 05U  H33  H  HNH2  0   0.348  -0.5707  -0.6365  -2.1488
 05U  H34  H  HCH1  0   0.227   0.1820  -1.2280   0.0318
 05U  H35  H  HCH2  0   0.216   1.3416   1.5775   0.0749
 05U  H36  H  HCH2  0   0.208   1.3116   0.4409   1.4031
 05U  H37  H  HCH1  0   0.212   2.8102   0.0687  -1.2180
 05U  H38  H  HCH3  0   0.222   4.8377   0.4194   0.1709
 05U  H39  H  HCH3  0   0.221   3.7732   1.8201   0.2795
 05U  H40  H  HCH3  0   0.210   3.8353   0.6570   1.6016
 05U  H41  H  HCH3  0   0.227   2.1607  -2.1433  -0.3444
 05U  H42  H  HCH3  0   0.223   3.8779  -1.8926  -0.0644
 05U  H43  H  HCH3  0   0.209   2.7359  -1.7076   1.2654
 05U  H44  H  HCH1  0   0.205  -1.0660   0.3619   1.3891
 05U  H45  H  HOH1  0   0.433  -1.3768   1.9183  -0.9339
 05U  H46  H  HCH1  0   0.208  -2.5243  -0.2070  -1.2188
 05U  H47  H  HCH3  0   0.219  -2.1665  -1.9248   1.2867
 05U  H48  H  HCH3  0   0.233  -3.3380  -2.2550   0.0128
 05U  H49  H  HCH3  0   0.229  -1.6205  -2.3294  -0.3388
 05U  H50  H  HCH3  0   0.228  -3.7396   1.4045   0.2631
 05U  H51  H  HCH3  0   0.224  -4.5638  -0.1468   0.1598
 05U  H52  H  HCH3  0   0.212  -3.6242   0.2546   1.5946
 05U  H2   H  HNH2  0   0.332   0.2335   0.7753  -2.0939

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
 05U  C17  C16  single  1.536  0.020  1.536
 05U  C17  C23  single  1.527  0.020  1.527
 05U  C17  C18  single  1.527  0.020  1.527
 05U  C16  O6   single  1.417  0.020  1.417
 05U  C16  C11  single  1.543  0.020  1.543
 05U  C12  C13  single  1.529  0.020  1.529
 05U  C12  C11  single  1.527  0.020  1.527
 05U  C13  C14  single  1.525  0.020  1.525
 05U  C13  C15  single  1.526  0.020  1.526
 05U  C11  N3   single  1.456  0.020  1.456
 05U  N3   H33  single  0.890  0.020  1.040
 05U  C11  H34  single  0.970  0.020  1.090
 05U  C12  H35  single  0.970  0.020  1.090
 05U  C12  H36  single  0.970  0.020  1.090
 05U  C13  H37  single  0.970  0.020  1.090
 05U  C15  H38  single  0.970  0.020  1.090
 05U  C15  H39  single  0.970  0.020  1.090
 05U  C15  H40  single  0.970  0.020  1.090
 05U  C14  H41  single  0.970  0.020  1.090
 05U  C14  H42  single  0.970  0.020  1.090
 05U  C14  H43  single  0.970  0.020  1.090
 05U  C16  H44  single  0.970  0.020  1.090
 05U  O6   H45  single  0.850  0.020  0.980
 05U  C17  H46  single  0.970  0.020  1.090
 05U  C23  H47  single  0.970  0.020  1.090
 05U  C23  H48  single  0.970  0.020  1.090
 05U  C23  H49  single  0.970  0.020  1.090
 05U  C18  H50  single  0.970  0.020  1.090
 05U  C18  H51  single  0.970  0.020  1.090
 05U  C18  H52  single  0.970  0.020  1.090
 05U  N3   H2   single  0.890  0.020  1.040

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
 05U  H2   N3   H33  106.75  3.000
 05U  H2   N3   C11  110.78  3.000
 05U  H33  N3   C11  111.11  3.000
 05U  H34  C11  C16  106.93  3.000
 05U  H34  C11  C12  107.40  3.000
 05U  C16  C11  C12  110.31  3.000
 05U  H34  C11  N3   106.99  3.000
 05U  C12  C11  N3   110.15  3.000
 05U  C16  C11  N3   114.70  3.000
 05U  H36  C12  H35  105.82  3.000
 05U  H36  C12  C13  108.74  3.000
 05U  H35  C12  C13  108.91  3.000
 05U  H36  C12  C11  108.06  3.000
 05U  H35  C12  C11  109.19  3.000
 05U  C13  C12  C11  115.67  3.000
 05U  H37  C13  C14  108.09  3.000
 05U  H37  C13  C15  108.17  3.000
 05U  C14  C13  C15  110.44  3.000
 05U  H37  C13  C12  108.11  3.000
 05U  C15  C13  C12  109.74  3.000
 05U  C14  C13  C12  112.17  3.000
 05U  H40  C15  H39  107.48  3.000
 05U  H40  C15  H38  107.60  3.000
 05U  H39  C15  H38  107.68  3.000
 05U  H40  C15  C13  110.97  3.000
 05U  H39  C15  C13  111.46  3.000
 05U  H38  C15  C13  111.46  3.000
 05U  H43  C14  H42  107.54  3.000
 05U  H43  C14  H41  107.76  3.000
 05U  H42  C14  H41  107.32  3.000
 05U  H43  C14  C13  110.86  3.000
 05U  H42  C14  C13  111.11  3.000
 05U  H41  C14  C13  112.05  3.000
 05U  H44  C16  C17  107.52  3.000
 05U  H44  C16  O6   105.33  3.000
 05U  C17  C16  O6   111.11  3.000
 05U  H44  C16  C11  107.15  3.000
 05U  O6   C16  C11  111.02  3.000
 05U  C17  C16  C11  114.17  3.000
 05U  H45  O6   C16  108.12  3.000
 05U  H46  C17  C18  107.63  3.000
 05U  H46  C17  C23  108.16  3.000
 05U  C18  C17  C23  109.75  3.000
 05U  H46  C17  C16  108.21  3.000
 05U  C18  C17  C16  111.10  3.000
 05U  C23  C17  C16  111.84  3.000
 05U  H49  C23  H48  107.12  3.000
 05U  H49  C23  H47  107.63  3.000
 05U  H48  C23  H47  107.57  3.000
 05U  H49  C23  C17  112.90  3.000
 05U  H48  C23  C17  110.50  3.000
 05U  H47  C23  C17  110.88  3.000
 05U  H52  C18  H51  107.50  3.000
 05U  H52  C18  H50  107.78  3.000
 05U  H51  C18  H50  107.62  3.000
 05U  H52  C18  C17  110.88  3.000
 05U  H51  C18  C17  110.50  3.000
 05U  H50  C18  C17  112.36  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
 05U  Var_01  C14  C13  C12  C11   -58.18  30.0  3
 05U  Var_02  H41  C14  C13  C12    63.84  30.0  3
 05U  Var_03  H38  C15  C13  C12  -176.75  30.0  3
 05U  Var_04  H47  C23  C17  C16    54.70  30.0  3
 05U  Var_05  H50  C18  C17  C16    57.02  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 05U  chir_01  C11  C16  C12  N3   positiv
 05U  chir_02  C16  O6   C11  C17  positiv

