# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:21:08 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(N)=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
 66N  66N  'L-alaninamide            '  ligand  14  6  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_66N
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
 66N  O3   O  O     0  -0.486   1.0449   1.0723  -0.7735
 66N  N11  N  NH2   0  -0.792  -1.5156   0.9857   0.1818
 66N  C33  C  CH1   0  -0.199  -0.6809  -0.1840   0.3623
 66N  C35  C  CH3   0  -0.658  -1.2105  -1.3257  -0.5055
 66N  C34  C  C     0   0.504   0.7543   0.1341  -0.0486
 66N  N12  N  NH2   0  -0.803   1.6657  -0.7206   0.4428
 66N  H1   H  HNH2  0   0.348  -2.4539   0.7631   0.4898
 66N  H2   H  HNH2  0   0.346  -1.2005   1.7391   0.7800
 66N  H4   H  HCH1  0   0.231  -0.6534  -0.5400   1.4035
 66N  H5   H  HCH3  0   0.241  -2.2418  -1.5535  -0.2325
 66N  H6   H  HCH3  0   0.232  -1.1908  -1.0505  -1.5607
 66N  H7   H  HCH3  0   0.233  -0.6257  -2.2356  -0.3739
 66N  H8   H  HNH2  0   0.399   2.6325  -0.6522   0.1705
 66N  H9   H  HNH2  0   0.405   1.4051  -1.4936   1.0308

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
 66N  N12  C34  single  1.343  0.020  1.343
 66N  O3   C34  double  1.221  0.020  1.221
 66N  C34  C33  single  1.526  0.020  1.526
 66N  C33  C35  single  1.529  0.020  1.529
 66N  C33  N11  single  1.448  0.020  1.448
 66N  N11  H1   single  0.890  0.020  1.040
 66N  N11  H2   single  0.890  0.020  1.040
 66N  C33  H4   single  0.970  0.020  1.090
 66N  C35  H5   single  0.970  0.020  1.090
 66N  C35  H6   single  0.970  0.020  1.090
 66N  C35  H7   single  0.970  0.020  1.090
 66N  N12  H8   single  0.860  0.020  1.020
 66N  N12  H9   single  0.860  0.020  1.020

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
 66N  H2   N11  H1   105.81  3.000
 66N  H2   N11  C33  110.36  3.000
 66N  H1   N11  C33  108.58  3.000
 66N  H4   C33  C34  107.37  3.000
 66N  H4   C33  C35  107.70  3.000
 66N  C34  C33  C35  109.18  3.000
 66N  H4   C33  N11  113.18  3.000
 66N  C35  C33  N11  109.44  3.000
 66N  C34  C33  N11  109.88  3.000
 66N  H7   C35  H6   108.53  3.000
 66N  H7   C35  H5   107.62  3.000
 66N  H6   C35  H5   108.17  3.000
 66N  H7   C35  C33  111.67  3.000
 66N  H6   C35  C33  110.77  3.000
 66N  H5   C35  C33  109.96  3.000
 66N  N12  C34  C33  114.02  3.000
 66N  C33  C34  O3   122.94  3.000
 66N  N12  C34  O3   123.03  3.000
 66N  H9   N12  H8   117.34  3.000
 66N  H9   N12  C34  121.83  3.000
 66N  H8   N12  C34  120.64  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
 66N  CONST_01  H8  N12  C34  O3    0.00  0.0  0
 66N  CONST_02  H9  N12  C34  O3  180.00  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
 66N  chir_01  C33  C34  C35  N11  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
 66N  plan-1  O3   0.020
 66N  plan-1  C33  0.020
 66N  plan-1  C34  0.020
 66N  plan-1  N12  0.020
 66N  plan-1  H8   0.020
 66N  plan-1  H9   0.020

