# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:23:23 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: {(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O)C(=O)N1CC(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
 C99  C99  '{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid'  L-peptide  29  17  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C99
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
 C99  N1    N  NH2    0  -0.794  -1.7452   0.0372   1.6545
 C99  CA1   C  CH1    0  -0.137  -1.4362  -0.8077   0.5208
 C99  CB1   C  CH1    0   0.019  -2.6472  -1.2948  -0.2972
 C99  CG1   C  CH3    0  -0.699  -3.5839  -2.1356   0.5556
 C99  OG1   O  OH1    0  -0.670  -3.3329  -0.2182  -0.9193
 C99  C1    C  CR5    0   0.643  -0.3775  -0.0978  -0.3564
 C99  O1    O  OH1    0  -0.689  -0.0928  -0.8633  -1.4527
 C99  N2    N  NR15   0  -0.685  -0.8148   1.2490  -0.6936
 C99  N3    N  NR5    0  -0.502   0.8203   0.1910   0.4198
 C99  C2    C  CR5    0   0.421   1.0157   1.4965   0.6276
 C99  O2    O  O      0  -0.465   1.9219   2.0394   1.2254
 C99  CA2   C  CR5    0   0.433  -0.1329   2.2132  -0.0701
 C99  CA3   C  CH2    0  -0.482   1.7801  -0.8221   0.7763
 C99  C3    C  C      0   0.472   2.8057  -1.1114  -0.3425
 C99  O3    O  O      0  -0.610   2.4592  -0.8157  -1.5175
 C99  O4    O  O      0  -0.455  -0.3240   3.4107  -0.0571
 C99  OXT   O  OC    -1  -0.566   3.8675  -1.6325   0.0045
 C99  HN11  H  HNH2   0   0.340  -2.4210   0.7539   1.4221
 C99  HN12  H  HNH2   0   0.365  -2.1455  -0.5072   2.4059
 C99  HA1   H  HCH1   0   0.249  -0.9501  -1.7098   0.9077
 C99  HB1   H  HCH1   0   0.240  -2.2775  -1.9159  -1.1150
 C99  HG11  H  HCH3   0   0.221  -3.9847  -1.5669   1.3980
 C99  HG12  H  HCH3   0   0.246  -4.4241  -2.4986  -0.0366
 C99  HG13  H  HCH3   0   0.237  -3.0618  -3.0030   0.9605
 C99  HOG1  H  HOH1   0   0.446  -3.9205   0.1928  -0.2765
 C99  HO1   H  HOH1   0   0.460   0.8988  -0.7903  -1.6339
 C99  HN2   H  HNR5   0   0.406  -1.7008   1.3931  -1.1580
 C99  HA31  H  HCH2   0   0.276   2.2943  -0.5115   1.6848
 C99  HA32  H  HCH2   0   0.278   1.2578  -1.7506   1.0227

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
 C99  N1   CA1   single  1.447  0.020  1.447
 C99  N1   HN11  single  0.890  0.020  1.040
 C99  N1   HN12  single  0.890  0.020  1.040
 C99  CA1  CB1   single  1.540  0.020  1.540
 C99  CA1  C1    single  1.547  0.020  1.547
 C99  CA1  HA1   single  0.970  0.020  1.090
 C99  CB1  CG1   single  1.520  0.020  1.520
 C99  CB1  OG1   single  1.420  0.020  1.420
 C99  CB1  HB1   single  0.970  0.020  1.090
 C99  CG1  HG11  single  0.970  0.020  1.090
 C99  CG1  HG12  single  0.970  0.020  1.090
 C99  CG1  HG13  single  0.970  0.020  1.090
 C99  OG1  HOG1  single  0.850  0.020  0.980
 C99  C1   N2    single  1.456  0.020  1.456
 C99  C1   O1    single  1.367  0.020  1.367
 C99  C1   N3    single  1.456  0.020  1.456
 C99  O1   HO1   single  0.850  0.020  0.980
 C99  N2   CA2   single  1.335  0.020  1.335
 C99  N2   HN2   single  0.860  0.020  1.020
 C99  N3   CA3   single  1.440  0.020  1.440
 C99  N3   C2    single  1.336  0.020  1.336
 C99  C2   CA2   single  1.523  0.020  1.523
 C99  C2   O2    double  1.214  0.020  1.214
 C99  CA2  O4    double  1.213  0.020  1.213
 C99  CA3  C3    single  1.545  0.020  1.545
 C99  CA3  HA31  single  0.970  0.020  1.090
 C99  CA3  HA32  single  0.970  0.020  1.090
 C99  C3   OXT   deloc   1.233  0.020  1.233
 C99  C3   O3    deloc   1.260  0.020  1.260

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
 C99  HN12  N1   HN11  106.72  3.000
 C99  HN12  N1   CA1   110.64  3.000
 C99  HN11  N1   CA1   112.09  3.000
 C99  HA1   CA1  C1    105.93  3.000
 C99  HA1   CA1  CB1   106.03  3.000
 C99  C1    CA1  CB1   112.45  3.000
 C99  HA1   CA1  N1    107.38  3.000
 C99  C1    CA1  N1    108.80  3.000
 C99  CB1   CA1  N1    115.65  3.000
 C99  HB1   CB1  OG1   105.47  3.000
 C99  HB1   CB1  CG1   108.31  3.000
 C99  OG1   CB1  CG1   111.56  3.000
 C99  HB1   CB1  CA1   108.16  3.000
 C99  OG1   CB1  CA1   111.87  3.000
 C99  CG1   CB1  CA1   111.18  3.000
 C99  HG13  CG1  HG12  107.81  3.000
 C99  HG13  CG1  HG11  107.66  3.000
 C99  HG12  CG1  HG11  108.03  3.000
 C99  HG13  CG1  CB1   110.68  3.000
 C99  HG12  CG1  CB1   110.75  3.000
 C99  HG11  CG1  CB1   111.75  3.000
 C99  HOG1  OG1  CB1   109.02  3.000
 C99  N3    C1   N2    100.78  3.000
 C99  N3    C1   O1    111.55  3.000
 C99  N2    C1   O1    113.26  3.000
 C99  N3    C1   CA1   110.58  3.000
 C99  O1    C1   CA1   109.89  3.000
 C99  N2    C1   CA1   110.50  3.000
 C99  HO1   O1   C1    107.92  3.000
 C99  HN2   N2   CA2   124.00  3.000
 C99  HN2   N2   C1    120.11  3.000
 C99  CA2   N2   C1    113.98  3.000
 C99  CA3   N3   C2    123.45  3.000
 C99  C2    N3   C1    113.38  3.000
 C99  CA3   N3   C1    122.72  3.000
 C99  CA2   C2   O2    125.32  3.000
 C99  O2    C2   N3    128.51  3.000
 C99  CA2   C2   N3    106.15  3.000
 C99  O4    CA2  C2    125.35  3.000
 C99  O4    CA2  N2    129.60  3.000
 C99  C2    CA2  N2    105.03  3.000
 C99  HA32  CA3  HA31  106.24  3.000
 C99  HA32  CA3  C3    108.74  3.000
 C99  HA31  CA3  C3    110.12  3.000
 C99  HA32  CA3  N3    109.56  3.000
 C99  HA31  CA3  N3    108.69  3.000
 C99  C3    CA3  N3    113.26  3.000
 C99  OXT   C3   O3    126.77  3.000
 C99  O3    C3   CA3   116.66  3.000
 C99  OXT   C3   CA3   116.56  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
 C99  CONST_01  C2   CA2  N2   C1     0.00   0.0  0
 C99  CONST_02  CA2  C2   N3   C1     0.00   0.0  0
 C99  CONST_03  O4   CA2  N2   C1   180.00   0.0  0
 C99  CONST_04  O2   C2   N3   C1   180.00   0.0  0
 C99  CONST_05  CA3  N3   C2   CA2  180.00   0.0  0
 C99  CONST_06  HN2  N2   CA2  C2   180.00   0.0  0
 C99  CONST_07  CA3  N3   C2   O2     0.00   0.0  0
 C99  Var_01    C3   CA3  N3   C1    83.27  30.0  3
 C99  Var_02    OXT  C3   CA3  N3   158.47  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
 C99  chir_01  CA1  N1   CB1  C1   negativ
 C99  chir_02  CB1  OG1  CA1  CG1  negativ
 C99  chir_03  C1   N3   N2   CA1  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
 C99  plan-1  C1   0.020
 C99  plan-1  N2   0.020
 C99  plan-1  N3   0.020
 C99  plan-1  C2   0.020
 C99  plan-1  O2   0.020
 C99  plan-1  CA2  0.020
 C99  plan-1  CA3  0.020
 C99  plan-1  O4   0.020
 C99  plan-1  HN2  0.020
 C99  plan-2  CA3  0.020
 C99  plan-2  C3   0.020
 C99  plan-2  O3   0.020
 C99  plan-2  OXT  0.020

