# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:49:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-[(2-azanyl-2-methyl-propyl)amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(N)CNCCO
#
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
 9AK  9AK  2-[(2-azanyl-2-methyl-propyl)amino]ethanol  ligand  25  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9AK
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
 9AK  C2   C  CH2   0  -0.222  -0.5913   0.6691  -0.4058
 9AK  C3   C  CT    0   0.032  -1.8419  -0.1069   0.0216
 9AK  N1   N  NH1   0  -0.597   0.6410   0.1816   0.1745
 9AK  C5   C  CH3   0  -0.648  -3.0444   0.5254  -0.6900
 9AK  C6   C  CH3   0  -0.657  -1.7379  -1.5773  -0.3845
 9AK  C7   C  CH2   0  -0.290   1.7961   0.9144  -0.3025
 9AK  N4   N  NH2   0  -0.779  -1.9725  -0.0491   1.4767
 9AK  O9   O  OH1   0  -0.676   3.2799  -0.9401  -0.1565
 9AK  C8   C  CH2   0  -0.172   3.0810   0.3850   0.2934
 9AK  H1   H  HCH2  0   0.186  -0.5606   0.6728  -1.5088
 9AK  H2   H  HCH2  0   0.214  -0.7163   1.7176  -0.1086
 9AK  H3   H  HNH1  0   0.340   0.7604  -0.7944  -0.0666
 9AK  H5   H  HCH3  0   0.221  -3.1317   1.5858  -0.4412
 9AK  H6   H  HCH3  0   0.216  -2.9714   0.4440  -1.7765
 9AK  H7   H  HCH3  0   0.225  -3.9702   0.0337  -0.3825
 9AK  H8   H  HCH3  0   0.229  -2.6695  -2.1033  -0.1634
 9AK  H9   H  HCH3  0   0.222  -1.5472  -1.6807  -1.4540
 9AK  H10  H  HCH3  0   0.227  -0.9428  -2.0903   0.1586
 9AK  H11  H  HCH2  0   0.190   1.8798   0.9175  -1.4028
 9AK  H12  H  HCH2  0   0.222   1.6962   1.9624  -0.0043
 9AK  H13  H  HNH2  0   0.333  -2.0373   0.9190   1.7726
 9AK  H14  H  HNH2  0   0.334  -2.8558  -0.4711   1.7423
 9AK  H16  H  HOH1  0   0.455   4.0219  -1.3159   0.3249
 9AK  H17  H  HCH2  0   0.198   3.9070   1.0412  -0.0097
 9AK  H18  H  HCH2  0   0.195   3.0135   0.4307   1.3874

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
 9AK  O9  C8   single  1.413  0.020  1.413
 9AK  C5  C3   single  1.534  0.020  1.534
 9AK  C8  C7   single  1.512  0.020  1.512
 9AK  N1  C7   single  1.449  0.020  1.449
 9AK  N1  C2   single  1.447  0.020  1.447
 9AK  C3  N4   single  1.462  0.020  1.462
 9AK  C3  C2   single  1.533  0.020  1.533
 9AK  C3  C6   single  1.529  0.020  1.529
 9AK  C2  H1   single  0.970  0.020  1.090
 9AK  C2  H2   single  0.970  0.020  1.090
 9AK  N1  H3   single  0.890  0.020  1.040
 9AK  C5  H5   single  0.970  0.020  1.090
 9AK  C5  H6   single  0.970  0.020  1.090
 9AK  C5  H7   single  0.970  0.020  1.090
 9AK  C6  H8   single  0.970  0.020  1.090
 9AK  C6  H9   single  0.970  0.020  1.090
 9AK  C6  H10  single  0.970  0.020  1.090
 9AK  C7  H11  single  0.970  0.020  1.090
 9AK  C7  H12  single  0.970  0.020  1.090
 9AK  N4  H13  single  0.890  0.020  1.040
 9AK  N4  H14  single  0.890  0.020  1.040
 9AK  O9  H16  single  0.850  0.020  0.980
 9AK  C8  H17  single  0.970  0.020  1.090
 9AK  C8  H18  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
 9AK  H2   C2  H1   105.71  3.000
 9AK  H2   C2  N1   108.09  3.000
 9AK  H1   C2  N1   112.23  3.000
 9AK  H2   C2  C3   108.39  3.000
 9AK  H1   C2  C3   107.65  3.000
 9AK  N1   C2  C3   114.37  3.000
 9AK  N4   C3  C6   107.97  3.000
 9AK  C6   C3  C5   109.06  3.000
 9AK  N4   C3  C5   112.05  3.000
 9AK  C6   C3  C2   110.94  3.000
 9AK  N4   C3  C2   109.29  3.000
 9AK  C5   C3  C2   107.56  3.000
 9AK  H3   N1  C7   108.37  3.000
 9AK  H3   N1  C2   109.26  3.000
 9AK  C7   N1  C2   112.13  3.000
 9AK  H7   C5  H6   107.65  3.000
 9AK  H7   C5  H5   107.76  3.000
 9AK  H6   C5  H5   107.71  3.000
 9AK  H7   C5  C3   110.39  3.000
 9AK  H6   C5  C3   112.24  3.000
 9AK  H5   C5  C3   110.92  3.000
 9AK  H10  C6  H9   108.42  3.000
 9AK  H10  C6  H8   107.11  3.000
 9AK  H9   C6  H8   107.57  3.000
 9AK  H10  C6  C3   111.69  3.000
 9AK  H9   C6  C3   111.31  3.000
 9AK  H8   C6  C3   110.56  3.000
 9AK  H12  C7  H11  106.02  3.000
 9AK  H12  C7  C8   107.79  3.000
 9AK  H11  C7  C8   109.24  3.000
 9AK  H12  C7  N1   108.78  3.000
 9AK  H11  C7  N1   112.97  3.000
 9AK  C8   C7  N1   111.76  3.000
 9AK  H14  N4  H13  105.37  3.000
 9AK  H14  N4  C3   108.78  3.000
 9AK  H13  N4  C3   109.50  3.000
 9AK  H16  O9  C8   108.41  3.000
 9AK  H18  C8  H17  107.26  3.000
 9AK  H18  C8  O9   111.41  3.000
 9AK  H17  C8  O9   111.51  3.000
 9AK  H18  C8  C7   109.04  3.000
 9AK  H17  C8  C7   108.75  3.000
 9AK  O9   C8  C7   108.81  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
 9AK  Var_01  C8   C7  N1  C2  -179.16  30.0  3
 9AK  Var_02  C7   N1  C2  C3   177.70  30.0  1
 9AK  Var_03  O9   C8  C7  N1    64.63  30.0  1
 9AK  Var_04  C5   C3  C2  N1  -179.39  30.0  2
 9AK  Var_05  H5   C5  C3  C2   -58.11  30.0  3
 9AK  Var_06  H13  N4  C3  C2    58.87  30.0  3
 9AK  Var_07  H8   C6  C3  C2  -174.60  30.0  3

