# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:18:27 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: N-hydroxy-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(=O)NO
#
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
 HMA  HMA  'N-hydroxy-L-alaninamide  '  ligand  15  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HMA
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
 HMA  N     N  NH2   0  -0.784  -0.7924   0.6847   1.7783
 HMA  CA    C  CH1   0  -0.237   0.4260   0.3274   1.0698
 HMA  CB    C  CH3   0  -0.668   1.2699  -0.7523   1.7475
 HMA  C     C  C     0   0.540   0.0257  -0.1517  -0.3171
 HMA  O     O  O     0  -0.483  -0.7702  -1.0589  -0.4884
 HMA  N2    N  NH1   0  -0.373   0.6225   0.5167  -1.3168
 HMA  OH    O  OH1   0  -0.544   0.5037   0.0850  -2.6028
 HMA  HN1   H  HNH2  0   0.354  -0.5476   1.0570   2.6877
 HMA  HN2A  H  HNH2  0   0.343  -1.3336  -0.1531   1.9570
 HMA  HA    H  HCH1  0   0.255   1.0312   1.2343   0.9821
 HMA  HB1   H  HCH3  0   0.241   1.5744  -0.4155   2.7389
 HMA  HB2   H  HCH3  0   0.229   0.7001  -1.6755   1.8614
 HMA  HB3   H  HCH3  0   0.232   2.1746  -0.9785   1.1807
 HMA  HN2   H  HNH1  0   0.417   1.3531   1.1956  -1.1615
 HMA  HO    H  HOH1  0   0.478  -0.2190   0.5931  -2.9936

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
 HMA  N   CA    single  1.454  0.020  1.454
 HMA  N   HN1   single  0.890  0.020  1.040
 HMA  N   HN2A  single  0.890  0.020  1.040
 HMA  CA  CB    single  1.529  0.020  1.529
 HMA  CA  C     single  1.521  0.020  1.521
 HMA  CA  HA    single  0.970  0.020  1.090
 HMA  CB  HB1   single  0.970  0.020  1.090
 HMA  CB  HB2   single  0.970  0.020  1.090
 HMA  CB  HB3   single  0.970  0.020  1.090
 HMA  C   O     double  1.219  0.020  1.219
 HMA  C   N2    single  1.342  0.020  1.342
 HMA  N2  OH    single  1.362  0.020  1.362
 HMA  N2  HN2   single  0.860  0.020  1.020
 HMA  OH  HO    single  0.850  0.020  0.980

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
 HMA  HN2A  N   HN1  105.95  3.000
 HMA  HN2A  N   CA   109.29  3.000
 HMA  HN1   N   CA   108.99  3.000
 HMA  HA    CA  C    109.50  3.000
 HMA  HA    CA  CB   108.40  3.000
 HMA  C     CA  CB   109.09  3.000
 HMA  HA    CA  N    107.39  3.000
 HMA  C     CA  N    107.53  3.000
 HMA  CB    CA  N    114.84  3.000
 HMA  HB3   CB  HB2  108.17  3.000
 HMA  HB3   CB  HB1  107.74  3.000
 HMA  HB2   CB  HB1  108.20  3.000
 HMA  HB3   CB  CA   111.95  3.000
 HMA  HB2   CB  CA   110.84  3.000
 HMA  HB1   CB  CA   109.82  3.000
 HMA  N2    C   O    123.79  3.000
 HMA  N2    C   CA   113.91  3.000
 HMA  O     C   CA   122.31  3.000
 HMA  HN2   N2  OH   114.94  3.000
 HMA  HN2   N2  C    122.82  3.000
 HMA  OH    N2  C    120.44  3.000
 HMA  HO    OH  N2   106.29  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
 HMA  CONST_01  OH   N2  C  CA  180.00  0.0  0
 HMA  CONST_02  OH   N2  C  O     0.00  0.0  0
 HMA  CONST_03  HN2  N2  C  CA    0.00  0.0  0

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
 HMA  chir_01  CA  N  CB  C  negativ

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
 HMA  plan-1  CA   0.020
 HMA  plan-1  C    0.020
 HMA  plan-1  O    0.020
 HMA  plan-1  N2   0.020
 HMA  plan-1  OH   0.020
 HMA  plan-1  HN2  0.020

