# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:56:59 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  20  11  .  2021-08-05  2021-08-05  
;
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  OC    -1  -0.628  -3.5443  -1.0893   0.7929
 7UC  CAJ  C  C      0   0.411  -2.5289  -0.7423   0.1546
 7UC  OAE  O  O      0  -0.605  -1.8648  -1.4636  -0.6182
 7UC  CAG  C  CH2    0  -0.581  -2.0925   0.7225   0.3419
 7UC  CAK  C  CH1    0  -0.048  -0.7691   1.1455  -0.2818
 7UC  CAA  C  CH3    0  -0.659  -0.5712   2.6482  -0.1095
 7UC  N    N  NH1    0  -0.609   0.3267   0.4140   0.3324
 7UC  CA   C  CH2    0  -0.408   1.6066   0.6120  -0.3106
 7UC  C    C  C      0   0.389   2.6060  -0.5270  -0.0352
 7UC  OXT  O  OC    -1  -0.628   3.7982  -0.2799  -0.3091
 7UC  O    O  O      0  -0.606   2.1494  -1.6025   0.3989
 7UC  H2   H  HCH2   0   0.224  -2.8910   1.3529  -0.0665
 7UC  H3   H  HCH2   0   0.211  -2.0680   0.9466   1.4146
 7UC  H4   H  HCH1   0   0.164  -0.8180   0.9421  -1.3672
 7UC  H5   H  HCH3   0   0.227   0.3436   3.0000  -0.5887
 7UC  H6   H  HCH3   0   0.217  -1.4021   3.2023  -0.5494
 7UC  H7   H  HCH3   0   0.207  -0.5157   2.9120   0.9497
 7UC  H8   H  HNH1   0   0.334   0.1176  -0.5746   0.2675
 7UC  H10  H  HCH2   0   0.183   1.5124   0.6933  -1.4105
 7UC  H11  H  HCH2   0   0.206   2.0606   1.5549   0.0090

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  1.525  0.020  1.525
 7UC  CA   N    single  1.446  0.020  1.446
 7UC  CA   C    single  1.540  0.020  1.540
 7UC  N    CAK  single  1.454  0.020  1.454
 7UC  CAK  CAG  single  1.523  0.020  1.523
 7UC  O    C    deloc   1.247  0.020  1.247
 7UC  C    OXT  deloc   1.248  0.020  1.248
 7UC  CAG  CAJ  single  1.540  0.020  1.540
 7UC  CAJ  OAE  deloc   1.248  0.020  1.248
 7UC  CAJ  OAC  deloc   1.249  0.020  1.249
 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

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  CAG  CAJ  OAE  118.30  3.000
 7UC  OAE  CAJ  OAC  126.05  3.000
 7UC  CAG  CAJ  OAC  115.64  3.000
 7UC  H3   CAG  H2   105.26  3.000
 7UC  H3   CAG  CAK  108.94  3.000
 7UC  H2   CAG  CAK  108.70  3.000
 7UC  H3   CAG  CAJ  108.66  3.000
 7UC  H2   CAG  CAJ  107.17  3.000
 7UC  CAK  CAG  CAJ  117.44  3.000
 7UC  H4   CAK  N    110.82  3.000
 7UC  H4   CAK  CAA  107.34  3.000
 7UC  N    CAK  CAA  110.50  3.000
 7UC  H4   CAK  CAG  108.22  3.000
 7UC  N    CAK  CAG  110.01  3.000
 7UC  CAA  CAK  CAG  109.89  3.000
 7UC  H7   CAA  H6   107.86  3.000
 7UC  H7   CAA  H5   107.78  3.000
 7UC  H6   CAA  H5   107.31  3.000
 7UC  H7   CAA  CAK  110.72  3.000
 7UC  H6   CAA  CAK  110.84  3.000
 7UC  H5   CAA  CAK  112.14  3.000
 7UC  H8   N    CA   106.74  3.000
 7UC  H8   N    CAK  107.97  3.000
 7UC  CA   N    CAK  114.24  3.000
 7UC  H11  CA   H10  105.20  3.000
 7UC  H11  CA   C    108.41  3.000
 7UC  H10  CA   C    106.69  3.000
 7UC  H11  CA   N    110.82  3.000
 7UC  H10  CA   N    112.12  3.000
 7UC  C    CA   N    113.18  3.000
 7UC  O    C    OXT  126.67  3.000
 7UC  OXT  C    CA   115.74  3.000
 7UC  O    C    CA   117.56  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  Var_01  CAK  CAG  CAJ  OAC   172.85  30.0  2
 7UC  Var_02  C    CA   N    CAK  -157.65  30.0  1
 7UC  Var_03  O    C    CA   N      16.99  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-2  CA   0.020
 7UC  plan-2  C    0.020
 7UC  plan-2  OXT  0.020
 7UC  plan-2  O    0.020

