# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:51:50 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-methylpropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N
#
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
 NTB  NTB  '2-methylpropan-2-amine   '  ligand  16  5  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTB
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
 NTB  N    N  NH2   0  -0.785   0.8098  -0.0058  -1.2033
 NTB  C    C  CT    0   0.050   0.0199  -0.0054   0.0314
 NTB  C1   C  CH3   0  -0.635  -0.9243   1.1939  -0.0154
 NTB  C2   C  CH3   0  -0.642   0.9011   0.0836   1.2822
 NTB  C3   C  CH3   0  -0.635  -0.7951  -1.2964   0.0676
 NTB  HN1  H  HNH2  0   0.335   1.3819   0.8317  -1.2326
 NTB  HN2  H  HNH2  0   0.335   1.4666  -0.7784  -1.1772
 NTB  H11  H  HCH3  0   0.221  -0.3674   2.1332  -0.0584
 NTB  H12  H  HCH3  0   0.223  -1.5720   1.1451  -0.8921
 NTB  H13  H  HCH3  0   0.219  -1.5563   1.2252   0.8733
 NTB  H21  H  HCH3  0   0.214   0.3086   0.0829   2.1997
 NTB  H22  H  HCH3  0   0.220   1.5921  -0.7611   1.3314
 NTB  H23  H  HCH3  0   0.219   1.4948   1.0008   1.2722
 NTB  H31  H  HCH3  0   0.223  -1.4459  -1.3708  -0.8057
 NTB  H32  H  HCH3  0   0.221  -0.1459  -2.1755   0.0794
 NTB  H33  H  HCH3  0   0.218  -1.4206  -1.3366   0.9608

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
 NTB  N   C    single  1.466  0.020  1.466
 NTB  N   HN1  single  0.890  0.020  1.040
 NTB  N   HN2  single  0.890  0.020  1.040
 NTB  C   C1   single  1.527  0.020  1.527
 NTB  C   C2   single  1.533  0.020  1.533
 NTB  C   C3   single  1.527  0.020  1.527
 NTB  C1  H11  single  0.970  0.020  1.090
 NTB  C1  H12  single  0.970  0.020  1.090
 NTB  C1  H13  single  0.970  0.020  1.090
 NTB  C2  H21  single  0.970  0.020  1.090
 NTB  C2  H22  single  0.970  0.020  1.090
 NTB  C2  H23  single  0.970  0.020  1.090
 NTB  C3  H31  single  0.970  0.020  1.090
 NTB  C3  H32  single  0.970  0.020  1.090
 NTB  C3  H33  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
 NTB  HN2  N   HN1  105.33  3.000
 NTB  HN2  N   C    109.12  3.000
 NTB  HN1  N   C    109.15  3.000
 NTB  C3   C   C2   109.67  3.000
 NTB  C3   C   C1   109.55  3.000
 NTB  C2   C   C1   109.56  3.000
 NTB  C3   C   N    107.90  3.000
 NTB  C2   C   N    112.19  3.000
 NTB  C1   C   N    107.91  3.000
 NTB  H13  C1  H12  108.17  3.000
 NTB  H13  C1  H11  107.61  3.000
 NTB  H12  C1  H11  108.02  3.000
 NTB  H13  C1  C    110.84  3.000
 NTB  H12  C1  C    110.89  3.000
 NTB  H11  C1  C    111.17  3.000
 NTB  H23  C2  H22  107.80  3.000
 NTB  H23  C2  H21  107.64  3.000
 NTB  H22  C2  H21  107.74  3.000
 NTB  H23  C2  C    110.72  3.000
 NTB  H22  C2  C    110.82  3.000
 NTB  H21  C2  C    111.94  3.000
 NTB  H33  C3  H32  107.58  3.000
 NTB  H33  C3  H31  108.10  3.000
 NTB  H32  C3  H31  107.94  3.000
 NTB  H33  C3  C    110.88  3.000
 NTB  H32  C3  C    111.30  3.000
 NTB  H31  C3  C    110.90  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
 NTB  Var_01  H11  C1  C  N    -61.85  30.0  3
 NTB  Var_02  H21  C2  C  N   -179.96  30.0  3
 NTB  Var_03  H31  C3  C  N    -58.66  30.0  3
 NTB  Var_04  HN1  N   C  C1    63.48  30.0  3

