# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:06:43 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC(O)=O)NCC(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
 7UC  7UC  '(3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid'  ligand  22  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UC
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
 7UC  OAC  O  OH1   0  -0.593  -3.6473  -1.0807   0.5508
 7UC  CAJ  C  C     0   0.549  -2.5202  -0.7478  -0.0679
 7UC  OAE  O  O     0  -0.446  -1.9495  -1.4857  -0.8340
 7UC  CAG  C  CH2   0  -0.585  -2.0785   0.6435   0.2991
 7UC  CAK  C  CH1   0  -0.066  -0.7613   1.0880  -0.3251
 7UC  CAA  C  CH3   0  -0.668  -0.5661   2.5782  -0.0705
 7UC  N    N  NH1   0  -0.607   0.3335   0.3176   0.2527
 7UC  CA   C  CH2   0  -0.388   1.6003   0.5435  -0.3989
 7UC  C    C  C     0   0.523   2.6363  -0.4478   0.0651
 7UC  OXT  O  OH1   0  -0.593   3.8404  -0.1415  -0.4017
 7UC  O    O  O     0  -0.440   2.4127  -1.4108   0.7536
 7UC  H1   H  HOH1  0   0.480  -3.9141  -1.9768   0.2959
 7UC  H2   H  HCH2  0   0.290  -2.8771   1.3274  -0.0037
 7UC  H3   H  HCH2  0   0.280  -2.0179   0.7198   1.3891
 7UC  H4   H  HCH1  0   0.210  -0.8258   0.9377  -1.4151
 7UC  H5   H  HCH3  0   0.240   0.3308   2.9630  -0.5554
 7UC  H6   H  HCH3  0   0.234  -1.4099   3.1463  -0.4632
 7UC  H7   H  HCH3  0   0.224  -0.4866   2.7814   0.9991
 7UC  H8   H  HNH1  0   0.350   0.1139  -0.6672   0.1740
 7UC  H10  H  HCH2  0   0.248   1.5534   0.4764  -1.4991
 7UC  H11  H  HCH2  0   0.272   1.9746   1.5464  -0.1792
 7UC  H12  H  HOH1  0   0.484   4.4868  -0.8055  -0.1190

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
 7UC  CAA  CAK  single  1.524  0.020  1.524
 7UC  CA   N    single  1.442  0.020  1.442
 7UC  CA   C    single  1.507  0.020  1.507
 7UC  N    CAK  single  1.458  0.020  1.458
 7UC  CAK  CAG  single  1.524  0.020  1.524
 7UC  O    C    double  1.205  0.020  1.205
 7UC  C    OXT  single  1.327  0.020  1.327
 7UC  CAG  CAJ  single  1.505  0.020  1.505
 7UC  CAJ  OAE  double  1.207  0.020  1.207
 7UC  CAJ  OAC  single  1.328  0.020  1.328
 7UC  OAC  H1   single  0.850  0.020  0.980
 7UC  CAG  H2   single  0.970  0.020  1.090
 7UC  CAG  H3   single  0.970  0.020  1.090
 7UC  CAK  H4   single  0.970  0.020  1.090
 7UC  CAA  H5   single  0.970  0.020  1.090
 7UC  CAA  H6   single  0.970  0.020  1.090
 7UC  CAA  H7   single  0.970  0.020  1.090
 7UC  N    H8   single  0.890  0.020  1.040
 7UC  CA   H10  single  0.970  0.020  1.090
 7UC  CA   H11  single  0.970  0.020  1.090
 7UC  OXT  H12  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
 7UC  H1   OAC  CAJ  110.05  3.000
 7UC  CAG  CAJ  OAE  125.53  3.000
 7UC  OAE  CAJ  OAC  122.93  3.000
 7UC  CAG  CAJ  OAC  111.54  3.000
 7UC  H3   CAG  H2   105.82  3.000
 7UC  H3   CAG  CAK  109.86  3.000
 7UC  H2   CAG  CAK  109.58  3.000
 7UC  H3   CAG  CAJ  108.88  3.000
 7UC  H2   CAG  CAJ  107.22  3.000
 7UC  CAK  CAG  CAJ  115.05  3.000
 7UC  H4   CAK  N    111.34  3.000
 7UC  H4   CAK  CAA  107.81  3.000
 7UC  N    CAK  CAA  110.74  3.000
 7UC  H4   CAK  CAG  108.35  3.000
 7UC  N    CAK  CAG  109.43  3.000
 7UC  CAA  CAK  CAG  109.11  3.000
 7UC  H7   CAA  H6   108.20  3.000
 7UC  H7   CAA  H5   108.07  3.000
 7UC  H6   CAA  H5   107.01  3.000
 7UC  H7   CAA  CAK  110.79  3.000
 7UC  H6   CAA  CAK  110.49  3.000
 7UC  H5   CAA  CAK  112.10  3.000
 7UC  H8   N    CA   107.93  3.000
 7UC  H8   N    CAK  108.68  3.000
 7UC  CA   N    CAK  113.44  3.000
 7UC  H11  CA   H10  105.71  3.000
 7UC  H11  CA   C    107.84  3.000
 7UC  H10  CA   C    107.24  3.000
 7UC  H11  CA   N    110.71  3.000
 7UC  H10  CA   N    113.81  3.000
 7UC  C    CA   N    111.21  3.000
 7UC  O    C    OXT  123.63  3.000
 7UC  OXT  C    CA   111.32  3.000
 7UC  O    C    CA   125.04  3.000
 7UC  H12  OXT  C    110.15  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
 7UC  CONST_01  H1   OAC  CAJ  OAE     0.00   0.0  0
 7UC  CONST_02  H12  OXT  C    CA    180.00   0.0  0
 7UC  Var_01    CAK  CAG  CAJ  OAC   177.71  30.0  1
 7UC  Var_02    C    CA   N    CAK  -169.79  30.0  1
 7UC  Var_03    O    C    CA   N       8.97  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
 7UC  chir_01  CAK  CAA  N  CAG  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
 7UC  plan-1  OAC  0.020
 7UC  plan-1  CAJ  0.020
 7UC  plan-1  OAE  0.020
 7UC  plan-1  CAG  0.020
 7UC  plan-1  H1   0.020
 7UC  plan-2  CA   0.020
 7UC  plan-2  C    0.020
 7UC  plan-2  OXT  0.020
 7UC  plan-2  O    0.020
 7UC  plan-2  H12  0.020

