# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:42:25 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: 2-methyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(N)C(O)=O
#
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
 AIB  AIB  '2-methyl-L-alanine       '  L-peptide  15  7  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AIB
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
 AIB  N     N  NH2    0  -0.798  48.0562  2.5089  -1.9497
 AIB  CA    C  CT     0  -0.040  46.9613  3.2794  -2.5387
 AIB  C     C  C      0   0.423  45.8973  2.3014  -3.1161
 AIB  O     O  O      0  -0.604  44.7283  2.7260  -3.1957
 AIB  OXT   O  OC    -1  -0.606  46.3107  1.1904  -3.5079
 AIB  CB1   C  CH3    0  -0.656  47.4393  4.1556  -3.7085
 AIB  CB2   C  CH3    0  -0.625  46.3718  4.1726  -1.4515
 AIB  H     H  HNH2   0   0.321  48.8640  3.1106  -1.8334
 AIB  H2    H  HNH2   0   0.326  48.3256  1.7891  -2.6086
 AIB  HB11  H  HCH3   0   0.211  46.6200  4.7263  -4.1499
 AIB  HB12  H  HCH3   0   0.212  48.1970  4.8684  -3.3711
 AIB  HB13  H  HCH3   0   0.216  47.8844  3.5449  -4.4974
 AIB  HB21  H  HCH3   0   0.208  45.5694  4.7983  -1.8386
 AIB  HB22  H  HCH3   0   0.211  45.9720  3.5802  -0.6268
 AIB  HB23  H  HCH3   0   0.200  47.1393  4.8344  -1.0408

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
 AIB  N    CA    single  1.458  0.019  1.458
 AIB  N    H     single  0.860  0.020  0.860
 AIB  N    H2    single  0.890  0.020  1.040
 AIB  CA   C     single  1.525  0.021  1.525
 AIB  CA   CB1   single  1.538  0.020  1.538
 AIB  CA   CB2   single  1.526  0.020  1.526
 AIB  C    O     deloc   1.231  0.020  1.231
 AIB  C    OXT   deloc   1.248  0.020  1.248
 AIB  CB1  HB11  single  0.970  0.020  1.090
 AIB  CB1  HB12  single  0.970  0.020  1.090
 AIB  CB1  HB13  single  0.970  0.020  1.090
 AIB  CB2  HB21  single  0.970  0.020  1.090
 AIB  CB2  HB22  single  0.970  0.020  1.090
 AIB  CB2  HB23  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
 AIB  H2    N    H     106.54  3.000
 AIB  H2    N    CA    108.16  3.000
 AIB  H     N    CA    114.00  3.000
 AIB  CB2   CA   CB1   109.19  3.000
 AIB  CB2   CA   C     111.60  3.000
 AIB  CB1   CA   C     106.76  3.000
 AIB  CB2   CA   N     108.11  3.000
 AIB  CB1   CA   N     111.95  3.000
 AIB  C     CA   N     111.00  2.800
 AIB  OXT   C    O     126.42  3.000
 AIB  OXT   C    CA    116.70  3.000
 AIB  O     C    CA    120.80  1.700
 AIB  HB13  CB1  HB12  107.74  3.000
 AIB  HB13  CB1  HB11  107.82  3.000
 AIB  HB12  CB1  HB11  107.69  3.000
 AIB  HB13  CB1  CA    110.95  3.000
 AIB  HB12  CB1  CA    110.61  3.000
 AIB  HB11  CB1  CA    111.85  3.000
 AIB  HB23  CB2  HB22  107.56  3.000
 AIB  HB23  CB2  HB21  107.64  3.000
 AIB  HB22  CB2  HB21  108.10  3.000
 AIB  HB23  CB2  CA    110.54  3.000
 AIB  HB22  CB2  CA    111.24  3.000
 AIB  HB21  CB2  CA    111.59  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
 AIB  Var_01  O     C    CA  N  154.19  30.0  3
 AIB  Var_02  HB11  CB1  CA  N  179.73  30.0  3
 AIB  Var_03  HB21  CB2  CA  N  178.12  30.0  3
 AIB  Var_04  H     N    CA  C  162.80  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AIB  plan-1  CA   0.020
 AIB  plan-1  C    0.020
 AIB  plan-1  O    0.020
 AIB  plan-1  OXT  0.020

