# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:37:52 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-methylpropane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(N)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
 4G6  4G6  2-methylpropane-1,2-diamine  ligand  18  6  .  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_4G6
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
 4G6  CAA  C  CH3   0  -0.647  -0.4652   1.5351  -0.0395
 4G6  CAF  C  CT    0   0.053  -0.4273   0.0068  -0.0441
 4G6  CAB  C  CH3   0  -0.645  -1.6463  -0.5352   0.6944
 4G6  NAD  N  NH2   0  -0.789  -0.4881  -0.4404  -1.4354
 4G6  CAE  C  CH2   0  -0.261   0.8416  -0.4945   0.6677
 4G6  NAC  N  NH2   0  -0.801   2.0526  -0.0542  -0.0087
 4G6  HAC  H  HCH3  0   0.215  -0.4032   1.9291   0.9767
 4G6  HAB  H  HCH3  0   0.223   0.3610   1.9600  -0.6135
 4G6  HAA  H  HCH3  0   0.226  -1.3941   1.8943  -0.4850
 4G6  HAF  H  HCH3  0   0.228  -2.5708  -0.1707   0.2440
 4G6  HAD  H  HCH3  0   0.221  -1.6686  -1.6278   0.6725
 4G6  HAE  H  HCH3  0   0.221  -1.6378  -0.2287   1.7415
 4G6  HAL  H  HNH2  0   0.333   0.4071  -0.2309  -1.8651
 4G6  H1   H  HNH2  0   0.330  -0.5594  -1.4526  -1.4544
 4G6  HAH  H  HCH2  0   0.188   0.7993  -0.1993   1.7267
 4G6  HAG  H  HCH2  0   0.215   0.8268  -1.5887   0.6546
 4G6  HAI  H  HNH2  0   0.345   2.2529   0.9076   0.2324
 4G6  H3   H  HNH2  0   0.345   2.8420  -0.5899   0.3267

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
 4G6  NAC  CAE  single  1.455  0.020  1.455
 4G6  CAE  CAF  single  1.539  0.020  1.539
 4G6  NAD  CAF  single  1.463  0.020  1.463
 4G6  CAF  CAA  single  1.529  0.020  1.529
 4G6  CAF  CAB  single  1.525  0.020  1.525
 4G6  CAA  HAC  single  0.970  0.020  1.090
 4G6  CAA  HAB  single  0.970  0.020  1.090
 4G6  CAA  HAA  single  0.970  0.020  1.090
 4G6  CAB  HAF  single  0.970  0.020  1.090
 4G6  CAB  HAD  single  0.970  0.020  1.090
 4G6  CAB  HAE  single  0.970  0.020  1.090
 4G6  NAD  HAL  single  0.890  0.020  1.040
 4G6  NAD  H1   single  0.890  0.020  1.040
 4G6  CAE  HAH  single  0.970  0.020  1.090
 4G6  CAE  HAG  single  0.970  0.020  1.090
 4G6  NAC  HAI  single  0.890  0.020  1.040
 4G6  NAC  H3   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
 4G6  HAA  CAA  HAB  107.53  3.000
 4G6  HAA  CAA  HAC  108.04  3.000
 4G6  HAB  CAA  HAC  107.82  3.000
 4G6  HAA  CAA  CAF  110.43  3.000
 4G6  HAB  CAA  CAF  111.63  3.000
 4G6  HAC  CAA  CAF  111.24  3.000
 4G6  CAE  CAF  NAD  112.00  3.000
 4G6  NAD  CAF  CAB  108.59  3.000
 4G6  CAE  CAF  CAB  108.63  3.000
 4G6  CAB  CAF  CAA  109.52  3.000
 4G6  NAD  CAF  CAA  107.91  3.000
 4G6  CAE  CAF  CAA  110.16  3.000
 4G6  HAE  CAB  HAD  107.47  3.000
 4G6  HAE  CAB  HAF  107.99  3.000
 4G6  HAD  CAB  HAF  107.96  3.000
 4G6  HAE  CAB  CAF  111.02  3.000
 4G6  HAD  CAB  CAF  111.22  3.000
 4G6  HAF  CAB  CAF  111.03  3.000
 4G6  H1   NAD  HAL  105.07  3.000
 4G6  H1   NAD  CAF  109.01  3.000
 4G6  HAL  NAD  CAF  107.64  3.000
 4G6  HAG  CAE  HAH  106.22  3.000
 4G6  HAG  CAE  NAC  107.95  3.000
 4G6  HAH  CAE  NAC  113.47  3.000
 4G6  HAG  CAE  CAF  108.00  3.000
 4G6  HAH  CAE  CAF  109.03  3.000
 4G6  NAC  CAE  CAF  111.88  3.000
 4G6  H3   NAC  HAI  105.66  3.000
 4G6  H3   NAC  CAE  109.59  3.000
 4G6  HAI  NAC  CAE  109.98  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
 4G6  Var_01  NAC  CAE  CAF  CAA  -62.01  30.0  2
 4G6  Var_02  HAL  NAD  CAF  CAA   72.25  30.0  3
 4G6  Var_03  HAF  CAB  CAF  CAA   57.44  30.0  3
 4G6  Var_04  HAI  NAC  CAE  CAF   79.19  30.0  3
 4G6  Var_05  HAC  CAA  CAF  CAB   63.05  30.0  3

