# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:07:30 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2,2-dimethylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CN
#
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
 NPT  NPT  2,2-dimethylpropan-1-amine  ligand  19  6  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NPT
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
 NPT  N    N  NH2   0  -0.801   0.0288  -0.0332  -2.0741
 NPT  C1   C  CH2   0  -0.251   0.5290  -0.6437  -0.8521
 NPT  C2   C  CT    0  -0.090  -0.0169   0.0151   0.4217
 NPT  C3   C  CH3   0  -0.643   0.5663  -0.7307   1.6215
 NPT  C4   C  CH3   0  -0.651  -1.5433  -0.0856   0.4597
 NPT  C5   C  CH3   0  -0.631   0.3999   1.4838   0.4829
 NPT  HN1  H  HNH2  0   0.340  -0.9330  -0.3081  -2.2269
 NPT  HN2  H  HNH2  0   0.346   0.5420  -0.4027  -2.8637
 NPT  H11  H  HCH2  0   0.214   1.6189  -0.5443  -0.8501
 NPT  H12  H  HCH2  0   0.191   0.3219  -1.7239  -0.7926
 NPT  H31  H  HCH3  0   0.223   0.1920  -0.3181   2.5605
 NPT  H32  H  HCH3  0   0.219   0.3034  -1.7910   1.5962
 NPT  H33  H  HCH3  0   0.220   1.6567  -0.6620   1.6395
 NPT  H41  H  HCH3  0   0.218  -1.8784  -1.1228   0.3778
 NPT  H42  H  HCH3  0   0.224  -1.9338   0.3120   1.3992
 NPT  H43  H  HCH3  0   0.222  -2.0070   0.4826  -0.3490
 NPT  H51  H  HCH3  0   0.213   1.4880   1.5851   0.4820
 NPT  H52  H  HCH3  0   0.222   0.0133   2.0402  -0.3712
 NPT  H53  H  HCH3  0   0.215   0.0262   1.9588   1.3934

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
 NPT  N   C1   single  1.455  0.020  1.455
 NPT  N   HN1  single  0.890  0.020  1.040
 NPT  N   HN2  single  0.890  0.020  1.040
 NPT  C1  C2   single  1.534  0.020  1.534
 NPT  C1  H11  single  0.970  0.020  1.090
 NPT  C1  H12  single  0.970  0.020  1.090
 NPT  C2  C3   single  1.528  0.020  1.528
 NPT  C2  C4   single  1.530  0.020  1.530
 NPT  C2  C5   single  1.528  0.020  1.528
 NPT  C3  H31  single  0.970  0.020  1.090
 NPT  C3  H32  single  0.970  0.020  1.090
 NPT  C3  H33  single  0.970  0.020  1.090
 NPT  C4  H41  single  0.970  0.020  1.090
 NPT  C4  H42  single  0.970  0.020  1.090
 NPT  C4  H43  single  0.970  0.020  1.090
 NPT  C5  H51  single  0.970  0.020  1.090
 NPT  C5  H52  single  0.970  0.020  1.090
 NPT  C5  H53  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
 NPT  HN2  N   HN1  105.38  3.000
 NPT  HN2  N   C1   109.14  3.000
 NPT  HN1  N   C1   109.86  3.000
 NPT  H12  C1  H11  106.03  3.000
 NPT  H12  C1  C2   108.02  3.000
 NPT  H11  C1  C2   108.29  3.000
 NPT  H12  C1  N    113.09  3.000
 NPT  H11  C1  N    107.81  3.000
 NPT  C2   C1  N    113.26  3.000
 NPT  C5   C2  C4   109.54  3.000
 NPT  C5   C2  C3   109.48  3.000
 NPT  C4   C2  C3   109.21  3.000
 NPT  C5   C2  C1   110.42  3.000
 NPT  C4   C2  C1   110.32  3.000
 NPT  C3   C2  C1   107.84  3.000
 NPT  H33  C3  H32  107.55  3.000
 NPT  H33  C3  H31  107.71  3.000
 NPT  H32  C3  H31  107.71  3.000
 NPT  H33  C3  C2   111.29  3.000
 NPT  H32  C3  C2   111.32  3.000
 NPT  H31  C3  C2   111.09  3.000
 NPT  H43  C4  H42  107.21  3.000
 NPT  H43  C4  H41  107.94  3.000
 NPT  H42  C4  H41  107.47  3.000
 NPT  H43  C4  C2   111.78  3.000
 NPT  H42  C4  C2   110.73  3.000
 NPT  H41  C4  C2   111.49  3.000
 NPT  H53  C5  H52  108.04  3.000
 NPT  H53  C5  H51  107.52  3.000
 NPT  H52  C5  H51  107.76  3.000
 NPT  H53  C5  C2   110.97  3.000
 NPT  H52  C5  C2   111.25  3.000
 NPT  H51  C5  C2   111.14  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
 NPT  Var_01  C3   C2  C1  N    179.13  30.0  3
 NPT  Var_02  H31  C3  C2  C1  -178.66  30.0  3
 NPT  Var_03  H41  C4  C2  C1    56.01  30.0  3
 NPT  Var_04  H51  C5  C2  C1   -59.70  30.0  3
 NPT  Var_05  HN1  N   C1  C2   -74.54  30.0  3

