# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:20:41 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (3S)-3-aminobutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(C)=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
 ALM  ALM  '(3S)-3-aminobutan-2-one  '  L-peptide  15  6  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALM
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
 ALM  N    N  NH2   0  -0.782  -0.8929   0.5452   1.5495
 ALM  CA   C  CH1   0  -0.213   0.2414   0.3776   0.6636
 ALM  C    C  C     0   0.400  -0.2277   0.0190  -0.7336
 ALM  O    O  O     0  -0.404  -1.2900  -0.5301  -0.9210
 ALM  CB   C  CH3   0  -0.674   1.2499  -0.6900   1.1173
 ALM  CM   C  CH3   0  -0.775   0.7016   0.3761  -1.8592
 ALM  H    H  HNH2  0   0.350  -0.5555   0.7973   2.4701
 ALM  H2   H  HNH2  0   0.340  -1.3693  -0.3418   1.6625
 ALM  HA   H  HCH1  0   0.255   0.7708   1.3341   0.5995
 ALM  HB1  H  HCH3  0   0.247   1.6527  -0.4217   2.0944
 ALM  HB2  H  HCH3  0   0.231   0.7620  -1.6625   1.2073
 ALM  HB3  H  HCH3  0   0.233   2.0921  -0.7947   0.4322
 ALM  HM1  H  HCH3  0   0.261   0.5140  -0.2310  -2.7428
 ALM  HM2  H  HCH3  0   0.275   0.5312   1.4240  -2.1212
 ALM  HM3  H  HCH3  0   0.256   1.7488   0.2935  -1.5704

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
 ALM  N   CA   single  1.458  0.019  1.458
 ALM  N   H    single  0.860  0.020  0.860
 ALM  N   H2   single  0.890  0.020  1.040
 ALM  CA  C    single  1.525  0.021  1.525
 ALM  CA  CB   single  1.521  0.033  1.521
 ALM  CA  HA   single  0.970  0.020  0.970
 ALM  C   O    double  1.231  0.020  1.231
 ALM  C   CM   single  1.503  0.020  1.503
 ALM  CB  HB1  single  0.970  0.020  1.090
 ALM  CB  HB2  single  0.970  0.020  1.090
 ALM  CB  HB3  single  0.970  0.020  1.090
 ALM  CM  HM1  single  0.970  0.020  1.090
 ALM  CM  HM2  single  0.970  0.020  1.090
 ALM  CM  HM3  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
 ALM  H2   N   H    105.86  3.000
 ALM  H2   N   CA   109.57  3.000
 ALM  H    N   CA   114.00  3.000
 ALM  HA   CA  CB   109.00  3.000
 ALM  HA   CA  C    109.00  3.000
 ALM  CB   CA  C    110.50  1.500
 ALM  HA   CA  N    110.00  3.000
 ALM  CB   CA  N    110.40  1.500
 ALM  C    CA  N    111.00  2.800
 ALM  CM   C   O    122.31  3.000
 ALM  CM   C   CA   116.27  3.000
 ALM  O    C   CA   120.80  1.700
 ALM  HB3  CB  HB2  108.14  3.000
 ALM  HB3  CB  HB1  107.53  3.000
 ALM  HB2  CB  HB1  108.09  3.000
 ALM  HB3  CB  CA   112.82  3.000
 ALM  HB2  CB  CA   110.47  3.000
 ALM  HB1  CB  CA   109.63  3.000
 ALM  HM3  CM  HM2  106.61  3.000
 ALM  HM3  CM  HM1  109.80  3.000
 ALM  HM2  CM  HM1  108.25  3.000
 ALM  HM3  CM  C    112.20  3.000
 ALM  HM2  CM  C    108.11  3.000
 ALM  HM1  CM  C    111.66  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
 ALM  Var_01  HM1  CM  C  CA  157.44  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
 ALM  chir_01  CA  N  C  CB  positiv

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
 ALM  plan-1  CA  0.020
 ALM  plan-1  C   0.020
 ALM  plan-1  O   0.020
 ALM  plan-1  CM  0.020

