# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:53:48 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: (2S)-2-aminopropane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](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
 ALV  ALV  (2S)-2-aminopropane-1,1-diol  peptide  15  6  .  2016-04-22  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ALV
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
 ALV  C    C  CH1   0   0.297  -19.8623  16.9002  10.1210
 ALV  N    N  NH2   0  -0.802  -21.1007  18.6198  11.2971
 ALV  O    O  OH1   0  -0.670  -19.6567  15.5217   9.9341
 ALV  CA   C  CH1   0  -0.133  -20.9287  17.1784  11.1794
 ALV  CB   C  CH3   0  -0.680  -22.2562  16.5494  10.7833
 ALV  OXT  O  OH1   0  -0.662  -18.6714  17.4579  10.5684
 ALV  H    H  HNH2  0   0.343  -21.8328  18.8163  11.9680
 ALV  H2   H  HNH2  0   0.342  -20.2595  19.0377  11.6730
 ALV  HO   H  HOH1  0   0.454  -20.2680  15.2013   9.2642
 ALV  HA   H  HCH1  0   0.200  -20.5925  16.7065  12.1171
 ALV  HB1  H  HCH3  0   0.235  -23.0293  16.7959  11.5127
 ALV  HB2  H  HCH3  0   0.220  -22.5905  16.9158   9.8101
 ALV  HB3  H  HCH3  0   0.228  -22.1907  15.4630  10.7401
 ALV  HXT  H  HOH1  0   0.454  -18.0437  17.4904   9.8388
 ALV  H1   H  HCH1  0   0.175  -20.1886  17.3644   9.1758

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
 ALV  O    C    single  1.231  0.020  1.231
 ALV  C    OXT  single  1.389  0.020  1.389
 ALV  C    CA   single  1.525  0.021  1.525
 ALV  CA   N    single  1.458  0.019  1.458
 ALV  N    H    single  0.860  0.020  0.860
 ALV  N    H2   single  0.890  0.020  1.040
 ALV  O    HO   single  0.850  0.020  0.980
 ALV  CB   CA   single  1.521  0.033  1.521
 ALV  CA   HA   single  0.970  0.020  0.970
 ALV  CB   HB1  single  0.970  0.020  1.090
 ALV  CB   HB2  single  0.970  0.020  1.090
 ALV  CB   HB3  single  0.970  0.020  1.090
 ALV  OXT  HXT  single  0.850  0.020  0.980
 ALV  C    H1   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
 ALV  H1   C    OXT  111.15  3.000
 ALV  H1   C    CA   108.10  3.000
 ALV  OXT  C    CA   107.58  3.000
 ALV  H1   C    O    110.01  3.000
 ALV  CA   C    O    120.80  1.700
 ALV  OXT  C    O    108.12  3.000
 ALV  H2   N    H    105.96  3.000
 ALV  H2   N    CA   109.91  3.000
 ALV  H    N    CA   114.00  3.000
 ALV  HO   O    C    109.04  3.000
 ALV  HA   CA   CB   109.00  3.000
 ALV  HA   CA   N    110.00  3.000
 ALV  CB   CA   N    110.40  1.500
 ALV  HA   CA   C    109.00  3.000
 ALV  CB   CA   C    110.50  1.500
 ALV  N    CA   C    111.00  2.800
 ALV  HB3  CB   HB2  108.52  3.000
 ALV  HB3  CB   HB1  107.12  3.000
 ALV  HB2  CB   HB1  107.64  3.000
 ALV  HB3  CB   CA   111.72  3.000
 ALV  HB2  CB   CA   111.13  3.000
 ALV  HB1  CB   CA   110.53  3.000
 ALV  HXT  OXT  C    109.16  3.000

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
 ALV  chir_01  CA  C  N  CB  negativ

