# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 10:13:50 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N,N-dimethylpropane-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN
#
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
 DIB  DIB  N,N-dimethylpropane-1,3-diamine  ligand  21  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DIB
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
 DIB  N     N  NH2   0  -0.800   0.1654   0.2182  -3.3603
 DIB  CA    C  CH2   0  -0.272  -0.4888  -0.2893  -2.1627
 DIB  CB    C  CH2   0  -0.448   0.1910   0.2373  -0.9080
 DIB  CG    C  CH2   0  -0.258  -0.4923  -0.2624   0.3571
 DIB  ND    N  NT    0  -0.407   0.0960   0.2597   1.5779
 DIB  CE1   C  CH3   0  -0.518  -0.7975   0.1003   2.7043
 DIB  CE2   C  CH3   0  -0.526   1.3830  -0.3364   1.8654
 DIB  H     H  HNH2  0   0.345  -0.2755  -0.1804  -4.1792
 DIB  HN2   H  HNH2  0   0.337   0.0091   1.2167  -3.4268
 DIB  HA1   H  HCH2  0   0.213  -0.4222  -1.3810  -2.1754
 DIB  HA2   H  HCH2  0   0.188  -1.5617  -0.0506  -2.1153
 DIB  HB1   H  HCH2  0   0.215   0.1680   1.3320  -0.9094
 DIB  HB2   H  HCH2  0   0.222   1.2439  -0.0549  -0.9329
 DIB  HG1   H  HCH2  0   0.183  -0.5097  -1.3672   0.3578
 DIB  HG2   H  HCH2  0   0.223  -1.5390   0.0544   0.3264
 DIB  HE11  H  HCH3  0   0.230  -0.3539   0.5427   3.5977
 DIB  HE12  H  HCH3  0   0.231  -1.7411   0.6140   2.5131
 DIB  HE13  H  HCH3  0   0.188  -1.0291  -0.9515   2.9359
 DIB  HE21  H  HCH3  0   0.235   2.0808  -0.1770   1.0439
 DIB  HE22  H  HCH3  0   0.232   1.8166   0.1236   2.7549
 DIB  HE23  H  HCH3  0   0.188   1.3233  -1.4222   2.0467

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
 DIB  N    CA    single  1.456  0.020  1.456
 DIB  N    H     single  0.860  0.020  1.020
 DIB  N    HN2   single  0.890  0.020  1.040
 DIB  CA   CB    single  1.521  0.020  1.521
 DIB  CA   HA1   single  0.970  0.020  1.090
 DIB  CA   HA2   single  0.970  0.020  1.090
 DIB  CB   CG    single  1.522  0.020  1.522
 DIB  CB   HB1   single  0.970  0.020  1.090
 DIB  CB   HB2   single  0.970  0.020  1.090
 DIB  CG   ND    single  1.452  0.020  1.452
 DIB  CG   HG1   single  0.970  0.020  1.090
 DIB  CG   HG2   single  0.970  0.020  1.090
 DIB  ND   CE1   single  1.447  0.020  1.447
 DIB  ND   CE2   single  1.447  0.020  1.447
 DIB  CE1  HE11  single  0.970  0.020  1.090
 DIB  CE1  HE12  single  0.970  0.020  1.090
 DIB  CE1  HE13  single  0.970  0.020  1.090
 DIB  CE2  HE21  single  0.970  0.020  1.090
 DIB  CE2  HE22  single  0.970  0.020  1.090
 DIB  CE2  HE23  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
 DIB  HN2   N    H     105.54  3.000
 DIB  HN2   N    CA    109.17  3.000
 DIB  H     N    CA    109.42  3.000
 DIB  HA2   CA   HA1   106.05  3.000
 DIB  HA2   CA   CB    108.98  3.000
 DIB  HA1   CA   CB    109.15  3.000
 DIB  HA2   CA   N     113.45  3.000
 DIB  HA1   CA   N     108.12  3.000
 DIB  CB    CA   N     110.91  3.000
 DIB  HB2   CB   HB1   106.71  3.000
 DIB  HB2   CB   CG    111.32  3.000
 DIB  HB1   CB   CG    108.65  3.000
 DIB  HB2   CB   CA    108.61  3.000
 DIB  HB1   CB   CA    109.62  3.000
 DIB  CG    CB   CA    111.79  3.000
 DIB  HG2   CG   HG1   105.93  3.000
 DIB  HG2   CG   ND    107.88  3.000
 DIB  HG1   CG   ND    111.42  3.000
 DIB  HG2   CG   CB    108.12  3.000
 DIB  HG1   CG   CB    109.62  3.000
 DIB  ND    CG   CB    113.50  3.000
 DIB  CE2   ND   CE1   110.44  3.000
 DIB  CE2   ND   CG    112.28  3.000
 DIB  CE1   ND   CG    111.39  3.000
 DIB  HE13  CE1  HE12  107.73  3.000
 DIB  HE13  CE1  HE11  107.48  3.000
 DIB  HE12  CE1  HE11  107.71  3.000
 DIB  HE13  CE1  ND    113.50  3.000
 DIB  HE12  CE1  ND    110.23  3.000
 DIB  HE11  CE1  ND    109.98  3.000
 DIB  HE23  CE2  HE22  107.62  3.000
 DIB  HE23  CE2  HE21  107.63  3.000
 DIB  HE22  CE2  HE21  107.36  3.000
 DIB  HE23  CE2  ND    112.97  3.000
 DIB  HE22  CE2  ND    109.98  3.000
 DIB  HE21  CE2  ND    111.07  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
 DIB  Var_01  CG    CB   CA  N    179.03  30.0  3
 DIB  Var_02  ND    CG   CB  CA  -177.78  30.0  3
 DIB  Var_03  CE1   ND   CG  CB   162.68  30.0  3
 DIB  Var_04  H     N    CA  CB   177.29  30.0  3
 DIB  Var_05  HE11  CE1  ND  CG  -177.27  30.0  3
 DIB  Var_06  HE21  CE2  ND  CG    57.96  30.0  3

