# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 19:34:58 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: oxo(propan-2-ylamino)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)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
 40E  40E  'oxo(propan-2-ylamino)acetic acid'  ligand  17  9  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_40E
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
 40E  C1   C  C      0   0.335  -1.8361   0.3605   0.1111
 40E  O11  O  OC    -1  -0.579  -2.8702  -0.2967  -0.0556
 40E  O12  O  O      0  -0.591  -1.7178   1.5449   0.4779
 40E  C2   C  C      0   0.356  -0.5063  -0.4016  -0.1754
 40E  O2   O  O      0  -0.508  -0.4863  -1.5791  -0.5094
 40E  N3   N  NH1    0  -0.608   0.5882   0.3534  -0.0302
 40E  C4   C  CH1    0  -0.075   1.9467  -0.1231  -0.2033
 40E  C41  C  CH3    0  -0.672   2.8413   1.0419  -0.6005
 40E  C42  C  CH3    0  -0.649   2.4598  -0.8170   1.0544
 40E  H2   H  HNH1   0   0.385   0.4331   1.2997   0.2834
 40E  H3   H  HCH1   0   0.233   1.9378  -0.8482  -1.0206
 40E  H4   H  HCH3   0   0.224   2.8670   1.8047   0.1812
 40E  H5   H  HCH3   0   0.236   3.8633   0.6978  -0.7580
 40E  H6   H  HCH3   0   0.237   2.4984   1.5110  -1.5233
 40E  H7   H  HCH3   0   0.224   3.4681  -1.2026   0.8959
 40E  H8   H  HCH3   0   0.218   2.4929  -0.1219   1.8956
 40E  H9   H  HCH3   0   0.234   1.8220  -1.6567   1.3303

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
 40E  O2   C2   double  1.224  0.020  1.224
 40E  O12  C1   deloc   1.246  0.020  1.246
 40E  C2   C1   single  1.559  0.020  1.559
 40E  C2   N3   single  1.338  0.020  1.338
 40E  C1   O11  deloc   1.237  0.020  1.237
 40E  N3   C4   single  1.450  0.020  1.450
 40E  C4   C42  single  1.525  0.020  1.525
 40E  C4   C41  single  1.522  0.020  1.522
 40E  N3   H2   single  0.860  0.020  1.020
 40E  C4   H3   single  0.970  0.020  1.090
 40E  C41  H4   single  0.970  0.020  1.090
 40E  C41  H5   single  0.970  0.020  1.090
 40E  C41  H6   single  0.970  0.020  1.090
 40E  C42  H7   single  0.970  0.020  1.090
 40E  C42  H8   single  0.970  0.020  1.090
 40E  C42  H9   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
 40E  C2   C1   O12  115.97  3.000
 40E  C2   C1   O11  115.38  3.000
 40E  O12  C1   O11  128.65  3.000
 40E  N3   C2   O2   124.00  3.000
 40E  N3   C2   C1   113.71  3.000
 40E  O2   C2   C1   122.29  3.000
 40E  H2   N3   C4   119.30  3.000
 40E  H2   N3   C2   115.94  3.000
 40E  C4   N3   C2   124.63  3.000
 40E  H3   C4   C42  108.52  3.000
 40E  H3   C4   C41  108.51  3.000
 40E  C42  C4   C41  111.45  3.000
 40E  H3   C4   N3   107.44  3.000
 40E  C41  C4   N3   109.29  3.000
 40E  C42  C4   N3   111.49  3.000
 40E  H6   C41  H5   107.96  3.000
 40E  H6   C41  H4   108.21  3.000
 40E  H5   C41  H4   107.57  3.000
 40E  H6   C41  C4   111.43  3.000
 40E  H5   C41  C4   110.33  3.000
 40E  H4   C41  C4   111.20  3.000
 40E  H9   C42  H8   108.25  3.000
 40E  H9   C42  H7   107.77  3.000
 40E  H8   C42  H7   107.99  3.000
 40E  H9   C42  C4   111.25  3.000
 40E  H8   C42  C4   110.85  3.000
 40E  H7   C42  C4   110.60  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
 40E  CONST_01  C4   N3   C2  C1   180.00   0.0  0
 40E  CONST_02  C4   N3   C2  O2     0.00   0.0  0
 40E  CONST_03  H2   N3   C2  C1     0.00   0.0  0
 40E  Var_01    O2   C2   C1  O11   -1.78  30.0  2
 40E  Var_02    C42  C4   N3  C2   -82.49  30.0  3
 40E  Var_03    H7   C42  C4  N3   177.86  30.0  3
 40E  Var_04    H4   C41  C4  N3    62.06  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
 40E  plan-1  C1   0.020
 40E  plan-1  C2   0.020
 40E  plan-1  O2   0.020
 40E  plan-1  N3   0.020
 40E  plan-1  C4   0.020
 40E  plan-1  H2   0.020
 40E  plan-2  C1   0.020
 40E  plan-2  O11  0.020
 40E  plan-2  O12  0.020
 40E  plan-2  C2   0.020

