# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:14:37 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2R)-4-methylpentan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C)N
#
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
 2LU  2LU  (2R)-4-methylpentan-2-amine  L-peptide  22  7  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LU
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
 2LU  N     N  NH2   0  -0.785  -1.5216   0.9298   0.9848
 2LU  CA    C  CH1   0  -0.101  -1.2987   0.1655  -0.2376
 2LU  C     C  CH3   0  -0.659  -2.4722  -0.7389  -0.6125
 2LU  CB    C  CH2   0  -0.394  -0.0182  -0.6564  -0.1126
 2LU  CG    C  CH1   0  -0.217   1.2478   0.1163   0.2594
 2LU  CD1   C  CH3   0  -0.651   2.4282  -0.8458   0.3620
 2LU  CD2   C  CH3   0  -0.661   1.5533   1.2370  -0.7281
 2LU  H     H  HNH2  0   0.340  -2.4012   1.4280   0.9123
 2LU  H2    H  HNH2  0   0.329  -1.6390   0.2871   1.7610
 2LU  HA    H  HCH1  0   0.215  -1.1675   0.8918  -1.0470
 2LU  HC1   H  HCH3  0   0.223  -3.3952  -0.1634  -0.7088
 2LU  HC2   H  HCH3  0   0.216  -2.3004  -1.2508  -1.5615
 2LU  HC3   H  HCH3  0   0.211  -2.6320  -1.5022   0.1537
 2LU  HB2   H  HCH2  0   0.208   0.1503  -1.1793  -1.0613
 2LU  HB3   H  HCH2  0   0.208  -0.1827  -1.4406   0.6376
 2LU  HG    H  HCH1  0   0.210   1.0921   0.5680   1.2440
 2LU  HD11  H  HCH3  0   0.222   3.3346  -0.3322   0.6874
 2LU  HD12  H  HCH3  0   0.220   2.2280  -1.6465   1.0766
 2LU  HD13  H  HCH3  0   0.209   2.6408  -1.3107  -0.6043
 2LU  HD21  H  HCH3  0   0.227   0.7728   1.9984  -0.7362
 2LU  HD22  H  HCH3  0   0.222   2.4917   1.7347  -0.4758
 2LU  HD23  H  HCH3  0   0.208   1.6524   0.8470  -1.7447

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
 2LU  N    CA    single  1.458  0.019  1.458
 2LU  N    H     single  0.860  0.020  0.860
 2LU  N    H2    single  0.890  0.020  1.040
 2LU  CA   C     single  1.525  0.021  1.525
 2LU  CA   CB    single  1.530  0.020  1.530
 2LU  CA   HA    single  0.970  0.020  0.970
 2LU  C    HC1   single  0.970  0.020  1.090
 2LU  C    HC2   single  0.970  0.020  1.090
 2LU  C    HC3   single  0.970  0.020  1.090
 2LU  CB   CG    single  1.529  0.020  1.529
 2LU  CB   HB2   single  0.970  0.020  1.090
 2LU  CB   HB3   single  0.970  0.020  1.090
 2LU  CG   CD1   single  1.526  0.020  1.526
 2LU  CG   CD2   single  1.525  0.020  1.525
 2LU  CG   HG    single  0.970  0.020  1.090
 2LU  CD1  HD11  single  0.970  0.020  1.090
 2LU  CD1  HD12  single  0.970  0.020  1.090
 2LU  CD1  HD13  single  0.970  0.020  1.090
 2LU  CD2  HD21  single  0.970  0.020  1.090
 2LU  CD2  HD22  single  0.970  0.020  1.090
 2LU  CD2  HD23  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
 2LU  H2    N    H     105.41  3.000
 2LU  H2    N    CA    109.08  3.000
 2LU  H     N    CA    114.00  3.000
 2LU  HA    CA   CB    109.00  3.000
 2LU  HA    CA   C     109.00  3.000
 2LU  CB    CA   C     110.10  1.900
 2LU  HA    CA   N     110.00  3.000
 2LU  CB    CA   N     110.50  1.700
 2LU  C     CA   N     111.00  2.800
 2LU  HC3   C    HC2   107.75  3.000
 2LU  HC3   C    HC1   107.84  3.000
 2LU  HC2   C    HC1   107.67  3.000
 2LU  HC3   C    CA    110.70  3.000
 2LU  HC2   C    CA    111.70  3.000
 2LU  HC1   C    CA    111.02  3.000
 2LU  HB3   CB   HB2   105.88  3.000
 2LU  HB3   CB   CG    108.59  3.000
 2LU  HB2   CB   CG    108.93  3.000
 2LU  HB3   CB   CA    108.35  3.000
 2LU  HB2   CB   CA    108.35  3.000
 2LU  CG    CB   CA    116.25  3.000
 2LU  HG    CG   CD2   107.93  3.000
 2LU  HG    CG   CD1   108.04  3.000
 2LU  CD2   CG   CD1   110.60  3.000
 2LU  HG    CG   CB    108.04  3.000
 2LU  CD2   CG   CB    112.32  3.000
 2LU  CD1   CG   CB    109.76  3.000
 2LU  HD13  CD1  HD12  107.60  3.000
 2LU  HD13  CD1  HD11  107.59  3.000
 2LU  HD12  CD1  HD11  107.59  3.000
 2LU  HD13  CD1  CG    111.05  3.000
 2LU  HD12  CD1  CG    111.38  3.000
 2LU  HD11  CD1  CG    111.45  3.000
 2LU  HD23  CD2  HD22  107.43  3.000
 2LU  HD23  CD2  HD21  107.88  3.000
 2LU  HD22  CD2  HD21  107.38  3.000
 2LU  HD23  CD2  CG    110.99  3.000
 2LU  HD22  CD2  CG    110.95  3.000
 2LU  HD21  CD2  CG    112.00  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
 2LU  Var_01  CD1   CG   CB  CA   179.25  30.0  3
 2LU  Var_02  HD11  CD1  CG  CB  -176.45  30.0  3
 2LU  Var_03  HD21  CD2  CG  CB    63.42  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2LU  chir_01  CA  N  C  CB  positiv

