# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 20:44:07 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C1=NC(=C)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
 KWS  KWS  "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"  L-peptide  28  16  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KWS
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
 KWS  C     C  C      0   0.422   0.8959   2.3732   0.3317
 KWS  N     N  NH2    0  -0.788  -2.2805  -1.7162  -1.3022
 KWS  O     O  O      0  -0.586   0.7644   1.8544   1.4512
 KWS  C1    C  CR5    0   0.568  -0.1864  -0.8848  -0.4945
 KWS  C2    C  CR5    0   0.519   1.9884  -0.5801  -0.1334
 KWS  N2    N  N      0  -0.483   0.1729  -2.0542  -0.0954
 KWS  O2    O  O      0  -0.443   3.0890  -0.0788  -0.0568
 KWS  N3    N  NR5    0  -0.536   0.8408   0.0363  -0.5620
 KWS  CA    C  CH1    0  -0.243  -1.5988  -0.5298  -0.8309
 KWS  CB    C  CH1    0   0.008  -2.2488   0.1721   0.3935
 KWS  CA2   C  CR5    0   0.136   1.5398  -1.9705   0.1602
 KWS  CA3   C  CH2    0  -0.475   0.8013   1.4374  -0.8972
 KWS  CB2   C  C2     0  -0.587   2.3329  -2.9519   0.5861
 KWS  OG1   O  OH1    0  -0.655  -2.3264  -0.7024   1.4946
 KWS  CG2   C  CH3    0  -0.698  -3.6025   0.7633   0.0316
 KWS  OXT   O  OC    -1  -0.608   1.0748   3.5716   0.0516
 KWS  HA    H  HCH1   0   0.267  -1.5926   0.1943  -1.6517
 KWS  HB    H  HCH1   0   0.249  -1.5907   0.9823   0.7165
 KWS  HA3   H  HCH2   0   0.272  -0.1217   1.6494  -1.4379
 KWS  HA3A  H  HCH2   0   0.269   1.6145   1.6531  -1.5923
 KWS  HB2   H  H      0   0.270   1.9480  -3.9445   0.7748
 KWS  HB2A  H  H      0   0.271   3.3866  -2.7770   0.7529
 KWS  HOG1  H  HOH1   0   0.438  -2.9910  -1.3740   1.3071
 KWS  HG2   H  HCH3   0   0.220  -4.3113  -0.0052  -0.2876
 KWS  HG2A  H  HCH3   0   0.250  -4.0368   1.2773   0.8889
 KWS  HG2B  H  HCH3   0   0.236  -3.5062   1.4855  -0.7790
 KWS  HN    H  HNH2   0   0.348  -2.2646  -2.4491  -0.6050
 KWS  HNA   H  HNH2   0   0.359  -3.2472  -1.5111  -1.5166

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
 KWS  C    CA3   single  1.548  0.020  1.548
 KWS  C    OXT   deloc   1.244  0.020  1.244
 KWS  N    CA    single  1.447  0.020  1.447
 KWS  N    HN    single  0.890  0.020  1.040
 KWS  N    HNA   single  0.890  0.020  1.040
 KWS  O    C     deloc   1.241  0.020  1.241
 KWS  C1   N3    single  1.381  0.020  1.381
 KWS  C2   N3    single  1.371  0.020  1.371
 KWS  C2   O2    double  1.212  0.020  1.212
 KWS  N2   C1    double  1.287  0.020  1.287
 KWS  N2   CA2   single  1.393  0.020  1.393
 KWS  N3   CA3   single  1.441  0.020  1.441
 KWS  CA   C1    single  1.495  0.020  1.495
 KWS  CA   HA    single  0.970  0.020  1.090
 KWS  CB   CA    single  1.554  0.020  1.554
 KWS  CB   CG2   single  1.521  0.020  1.521
 KWS  CB   HB    single  0.970  0.020  1.090
 KWS  CA2  C2    single  1.490  0.020  1.490
 KWS  CA3  HA3   single  0.970  0.020  1.090
 KWS  CA3  HA3A  single  0.970  0.020  1.090
 KWS  CB2  CA2   double  1.332  0.020  1.332
 KWS  CB2  HB2   single  0.930  0.020  1.080
 KWS  CB2  HB2A  single  0.930  0.020  1.080
 KWS  OG1  CB    single  1.408  0.020  1.408
 KWS  OG1  HOG1  single  0.850  0.020  0.980
 KWS  CG2  HG2   single  0.970  0.020  1.090
 KWS  CG2  HG2A  single  0.970  0.020  1.090
 KWS  CG2  HG2B  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
 KWS  OXT   C    CA3   114.37  3.000
 KWS  OXT   C    O     128.42  3.000
 KWS  CA3   C    O     117.20  3.000
 KWS  HNA   N    HN    107.94  3.000
 KWS  HNA   N    CA    110.68  3.000
 KWS  HN    N    CA    111.22  3.000
 KWS  CA    C1   N3    122.24  3.000
 KWS  CA    C1   N2    123.33  3.000
 KWS  N3    C1   N2    114.42  3.000
 KWS  CA2   C2   N3    103.24  3.000
 KWS  CA2   C2   O2    130.31  3.000
 KWS  N3    C2   O2    126.43  3.000
 KWS  CA2   N2   C1    106.04  3.000
 KWS  CA3   N3   C2    122.18  3.000
 KWS  CA3   N3   C1    129.73  3.000
 KWS  C2    N3   C1    107.90  3.000
 KWS  HA    CA   CB    107.12  3.000
 KWS  CB    CA   C1    108.98  3.000
 KWS  HA    CA   C1    108.69  3.000
 KWS  CB    CA   N     115.47  3.000
 KWS  HA    CA   N     107.50  3.000
 KWS  C1    CA   N     108.89  3.000
 KWS  HB    CB   CG2   108.56  3.000
 KWS  HB    CB   OG1   105.22  3.000
 KWS  CG2   CB   OG1   112.23  3.000
 KWS  OG1   CB   CA    111.02  3.000
 KWS  HB    CB   CA    108.42  3.000
 KWS  CG2   CB   CA    111.13  3.000
 KWS  CB2   CA2  N2    126.77  3.000
 KWS  CB2   CA2  C2    124.85  3.000
 KWS  N2    CA2  C2    108.38  3.000
 KWS  HA3A  CA3  HA3   106.05  3.000
 KWS  HA3A  CA3  N3    108.66  3.000
 KWS  HA3   CA3  N3    109.12  3.000
 KWS  HA3A  CA3  C     109.92  3.000
 KWS  HA3   CA3  C     109.14  3.000
 KWS  N3    CA3  C     113.67  3.000
 KWS  HB2A  CB2  HB2   117.94  3.000
 KWS  HB2A  CB2  CA2   120.70  3.000
 KWS  HB2   CB2  CA2   121.36  3.000
 KWS  HOG1  OG1  CB    108.59  3.000
 KWS  HG2B  CG2  HG2A  107.92  3.000
 KWS  HG2B  CG2  HG2   107.81  3.000
 KWS  HG2A  CG2  HG2   107.63  3.000
 KWS  HG2B  CG2  CB    110.85  3.000
 KWS  HG2A  CG2  CB    110.54  3.000
 KWS  HG2   CG2  CB    111.92  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
 KWS  CONST_01  CA2   C2   N3   C1      0.00   0.0  0
 KWS  CONST_02  C2    CA2  N2   C1      0.00   0.0  0
 KWS  CONST_03  N2    C1   N3   C2      0.00   0.0  0
 KWS  CONST_04  N3    C2   CA2  N2      0.00   0.0  0
 KWS  CONST_05  CA2   N2   C1   N3      0.00   0.0  0
 KWS  CONST_06  O2    C2   N3   C1    180.00   0.0  0
 KWS  CONST_07  CA    C1   N3   C2    180.00   0.0  0
 KWS  CONST_08  CA3   N3   C1   N2    180.00   0.0  0
 KWS  CONST_09  CA2   N2   C1   CA    180.00   0.0  0
 KWS  CONST_10  CA3   N3   C2   CA2   180.00   0.0  0
 KWS  CONST_11  CA3   N3   C2   O2      0.00   0.0  0
 KWS  CONST_12  CA3   N3   C1   CA      0.00   0.0  0
 KWS  Var_01    C1    N3   CA3  C     102.56  30.0  1
 KWS  Var_02    C2    N3   CA3  C     -71.85  30.0  1
 KWS  Var_03    HB2   CB2  CA2  C2   -179.52   0.0  2
 KWS  Var_04    HB2A  CB2  CA2  C2      0.42   0.0  2
 KWS  Var_05    HB2   CB2  CA2  N2      0.03   0.0  2
 KWS  Var_06    HB2A  CB2  CA2  N2    179.97   0.0  2
 KWS  Var_07    HA3   CA3  N3   C1    -19.50  30.0  3
 KWS  Var_08    HA3A  CA3  N3   C1   -134.71  30.0  3
 KWS  Var_09    HA3   CA3  N3   C2    166.08  30.0  3
 KWS  Var_10    HA3A  CA3  N3   C2     50.87  30.0  3
 KWS  Var_11    N3    CA3  C    O     -11.94  30.0  3
 KWS  Var_12    OXT   C    CA3  N3    169.25  30.0  2
 KWS  Var_13    HA3   CA3  C    O     110.11  30.0  3
 KWS  Var_14    HA3A  CA3  C    O    -133.97  30.0  3
 KWS  Var_15    HA3   CA3  C    OXT   -68.70  30.0  3
 KWS  Var_16    HA3A  CA3  C    OXT    47.22  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
 KWS  chir_01  CA  N    C1  CB   positiv
 KWS  chir_02  CB  OG1  CA  CG2  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
 KWS  plan-1  C1    0.020
 KWS  plan-1  C2    0.020
 KWS  plan-1  N2    0.020
 KWS  plan-1  O2    0.020
 KWS  plan-1  N3    0.020
 KWS  plan-1  CA    0.020
 KWS  plan-1  CA2   0.020
 KWS  plan-1  CA3   0.020
 KWS  plan-1  CB2   0.020
 KWS  plan-1  HB2   0.020
 KWS  plan-1  HB2A  0.020
 KWS  plan-2  C     0.020
 KWS  plan-2  O     0.020
 KWS  plan-2  CA3   0.020
 KWS  plan-2  OXT   0.020

