# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:10:32 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,3-dimethylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCN
#
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
 2G3  2G3  3,3-dimethylbutan-1-amine  ligand  22  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2G3
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
 2G3  N24  N  NH2   0  -0.800   2.8852   0.4182  -0.1290
 2G3  C25  C  CH2   0  -0.284   1.6362  -0.3202   0.0188
 2G3  C26  C  CH2   0  -0.394   0.4511   0.6266  -0.1163
 2G3  C27  C  CT    0  -0.091  -0.9478  -0.0009  -0.0000
 2G3  C28  C  CH3   0  -0.646  -1.1386  -1.0991  -1.0484
 2G3  C30  C  CH3   0  -0.644  -1.1780  -0.5791   1.3981
 2G3  C29  C  CH3   0  -0.635  -1.9808   1.1017  -0.2471
 2G3  H12  H  HNH2  0   0.335   2.9957   1.0465   0.6580
 2G3  H13  H  HCH2  0   0.214   1.5999  -1.0731  -0.7719
 2G3  H14  H  HCH2  0   0.192   1.5721  -0.8686   0.9686
 2G3  H15  H  HCH2  0   0.210   0.5429   1.4111   0.6455
 2G3  H16  H  HCH2  0   0.212   0.5295   1.1327  -1.0852
 2G3  H17  H  HCH3  0   0.223  -0.4800  -1.9516  -0.8742
 2G3  H18  H  HCH3  0   0.223  -2.1643  -1.4739  -1.0341
 2G3  H19  H  HCH3  0   0.219  -0.9367  -0.7242  -2.0546
 2G3  H20  H  HCH3  0   0.219  -1.0527   0.1880   2.1662
 2G3  H21  H  HCH3  0   0.222  -2.1920  -0.9749   1.4897
 2G3  H22  H  HCH3  0   0.223  -0.4884  -1.3932   1.6269
 2G3  H23  H  HCH3  0   0.219  -1.8631   1.5402  -1.2407
 2G3  H24  H  HCH3  0   0.220  -2.9982   0.7101  -0.1754
 2G3  H25  H  HCH3  0   0.219  -1.8827   1.9063   0.4852
 2G3  H2   H  HNH2  0   0.344   3.6652  -0.2242  -0.0732

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
 2G3  C29  C27  single  1.531  0.020  1.531
 2G3  C26  C27  single  1.538  0.020  1.538
 2G3  C26  C25  single  1.523  0.020  1.523
 2G3  C27  C30  single  1.530  0.020  1.530
 2G3  C27  C28  single  1.530  0.020  1.530
 2G3  N24  C25  single  1.458  0.020  1.458
 2G3  N24  H12  single  0.890  0.020  1.040
 2G3  C25  H13  single  0.970  0.020  1.090
 2G3  C25  H14  single  0.970  0.020  1.090
 2G3  C26  H15  single  0.970  0.020  1.090
 2G3  C26  H16  single  0.970  0.020  1.090
 2G3  C28  H17  single  0.970  0.020  1.090
 2G3  C28  H18  single  0.970  0.020  1.090
 2G3  C28  H19  single  0.970  0.020  1.090
 2G3  C30  H20  single  0.970  0.020  1.090
 2G3  C30  H21  single  0.970  0.020  1.090
 2G3  C30  H22  single  0.970  0.020  1.090
 2G3  C29  H23  single  0.970  0.020  1.090
 2G3  C29  H24  single  0.970  0.020  1.090
 2G3  C29  H25  single  0.970  0.020  1.090
 2G3  N24  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
 2G3  H2   N24  H12  105.48  3.000
 2G3  H2   N24  C25  109.45  3.000
 2G3  H12  N24  C25  109.19  3.000
 2G3  H14  C25  H13  106.24  3.000
 2G3  H14  C25  C26  109.98  3.000
 2G3  H13  C25  C26  109.78  3.000
 2G3  H14  C25  N24  112.98  3.000
 2G3  H13  C25  N24  107.70  3.000
 2G3  C26  C25  N24  110.04  3.000
 2G3  H16  C26  H15  106.12  3.000
 2G3  H16  C26  C27  108.68  3.000
 2G3  H15  C26  C27  108.38  3.000
 2G3  H16  C26  C25  108.06  3.000
 2G3  H15  C26  C25  108.53  3.000
 2G3  C27  C26  C25  116.59  3.000
 2G3  C29  C27  C30  108.55  3.000
 2G3  C30  C27  C28  109.63  3.000
 2G3  C29  C27  C28  108.79  3.000
 2G3  C28  C27  C26  110.76  3.000
 2G3  C30  C27  C26  111.11  3.000
 2G3  C29  C27  C26  107.92  3.000
 2G3  H19  C28  H18  107.66  3.000
 2G3  H19  C28  H17  107.67  3.000
 2G3  H18  C28  H17  107.25  3.000
 2G3  H19  C28  C27  111.20  3.000
 2G3  H18  C28  C27  110.76  3.000
 2G3  H17  C28  C27  112.09  3.000
 2G3  H22  C30  H21  107.38  3.000
 2G3  H22  C30  H20  107.69  3.000
 2G3  H21  C30  H20  107.57  3.000
 2G3  H22  C30  C27  112.23  3.000
 2G3  H21  C30  C27  110.68  3.000
 2G3  H20  C30  C27  111.08  3.000
 2G3  H25  C29  H24  107.67  3.000
 2G3  H25  C29  H23  107.73  3.000
 2G3  H24  C29  H23  107.70  3.000
 2G3  H25  C29  C27  111.20  3.000
 2G3  H24  C29  C27  111.07  3.000
 2G3  H23  C29  C27  111.29  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
 2G3  Var_01  C27  C26  C25  N24   179.35  30.0  1
 2G3  Var_02  C29  C27  C26  C25  -176.68  30.0  3
 2G3  Var_03  H23  C29  C27  C26    60.06  30.0  3
 2G3  Var_04  H20  C30  C27  C26    57.54  30.0  3
 2G3  Var_05  H17  C28  C27  C26    66.07  30.0  3
 2G3  Var_06  H12  N24  C25  C26    67.16  30.0  3

