# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:58:47 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: N,N-dimethylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C
#
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
 KEN  KEN  'N,N-dimethylmethanamine  '  ligand  13  4  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KEN
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
 KEN  CA1   C  CH3   0  -0.514  -0.0245   1.3996  -0.1131
 KEN  CB1   C  CH3   0  -0.514  -1.2024  -0.6760  -0.1233
 KEN  CC1   C  CH3   0  -0.514   1.1863  -0.6569  -0.1170
 KEN  NE1   N  NT    0  -0.399  -0.0146   0.0197   0.3176
 KEN  HA1   H  HCH3  0   0.188  -0.0249   1.5120  -1.2096
 KEN  HA1A  H  HCH3  0   0.230  -0.9105   1.9077   0.2717
 KEN  HA1B  H  HCH3  0   0.230   0.8536   1.9207   0.2724
 KEN  HB1   H  HCH3  0   0.188  -1.3048  -0.7121  -1.2201
 KEN  HB1A  H  HCH3  0   0.230  -1.1921  -1.7042   0.2417
 KEN  HB1B  H  HCH3  0   0.230  -2.0932  -0.1886   0.2764
 KEN  HC1   H  HCH3  0   0.230   2.0672  -0.1532   0.2846
 KEN  HC1A  H  HCH3  0   0.230   1.1926  -1.6843   0.2506
 KEN  HC1B  H  HCH3  0   0.188   1.2937  -0.6941  -1.2133

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
 KEN  CA1  NE1   single  1.446  0.020  1.446
 KEN  CA1  HA1   single  0.970  0.020  1.090
 KEN  CA1  HA1A  single  0.970  0.020  1.090
 KEN  CA1  HA1B  single  0.970  0.020  1.090
 KEN  NE1  CB1   single  1.445  0.020  1.445
 KEN  CB1  HB1   single  0.970  0.020  1.090
 KEN  CB1  HB1A  single  0.970  0.020  1.090
 KEN  CB1  HB1B  single  0.970  0.020  1.090
 KEN  CC1  NE1   single  1.445  0.020  1.445
 KEN  CC1  HC1   single  0.970  0.020  1.090
 KEN  CC1  HC1A  single  0.970  0.020  1.090
 KEN  CC1  HC1B  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
 KEN  HA1B  CA1  HA1A  107.84  3.000
 KEN  HA1B  CA1  HA1   107.64  3.000
 KEN  HA1A  CA1  HA1   107.64  3.000
 KEN  HA1B  CA1  NE1   110.18  3.000
 KEN  HA1A  CA1  NE1   110.18  3.000
 KEN  HA1   CA1  NE1   113.19  3.000
 KEN  HB1B  CB1  HB1A  107.82  3.000
 KEN  HB1B  CB1  HB1   107.65  3.000
 KEN  HB1A  CB1  HB1   107.63  3.000
 KEN  HB1B  CB1  NE1   110.13  3.000
 KEN  HB1A  CB1  NE1   110.11  3.000
 KEN  HB1   CB1  NE1   113.31  3.000
 KEN  HC1B  CC1  HC1A  107.63  3.000
 KEN  HC1B  CC1  HC1   107.64  3.000
 KEN  HC1A  CC1  HC1   107.82  3.000
 KEN  HC1B  CC1  NE1   113.32  3.000
 KEN  HC1A  CC1  NE1   110.14  3.000
 KEN  HC1   CC1  NE1   110.12  3.000
 KEN  CC1   NE1  CB1   111.45  3.000
 KEN  CC1   NE1  CA1   111.28  3.000
 KEN  CB1   NE1  CA1   111.28  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
 KEN  Var_01  HB1  CB1  NE1  CA1   61.42  30.0  3
 KEN  Var_02  HC1  CC1  NE1  CA1   59.03  30.0  3
 KEN  Var_03  HA1  CA1  NE1  CB1  -62.35  30.0  3

