# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 12:29:01 2020
#   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  29  16  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.551   0.8852   2.3419   0.3574
 KWS  N     N  NH2   0  -0.755  -2.3038  -1.7523  -1.3389
 KWS  O     O  O     0  -0.417   0.7743   1.9678   1.4936
 KWS  C1    C  CR5   0   0.586  -0.2351  -0.8926  -0.5035
 KWS  C2    C  CR5   0   0.531   1.9343  -0.5500  -0.0718
 KWS  N2    N  N     0  -0.472   0.1531  -2.0621  -0.1475
 KWS  O2    O  O     0  -0.429   3.0120  -0.0129   0.0458
 KWS  N3    N  NR5   0  -0.563   0.7728   0.0610  -0.4883
 KWS  CA    C  CH1   0  -0.238  -1.6473  -0.5565  -0.8607
 KWS  CB    C  CH1   0   0.023  -2.3213   0.1394   0.3544
 KWS  CA2   C  CR5   0   0.155   1.5104  -1.9565   0.1532
 KWS  CA3   C  CH2   0  -0.422   0.7376   1.4452  -0.8545
 KWS  CB2   C  C2    0  -0.525   2.3098  -2.9342   0.5744
 KWS  OG1   O  OH1   0  -0.617  -2.3373  -0.7091   1.4767
 KWS  CG2   C  CH3   0  -0.682  -3.7068   0.6535  -0.0022
 KWS  OXT   O  OH1   0  -0.568   1.1285   3.5887  -0.0083
 KWS  HNA   H  HNH2  0   0.341  -3.2634  -1.5554  -1.5883
 KWS  HA    H  HCH1  0   0.249  -1.6398   0.1649  -1.6850
 KWS  HB    H  HCH1  0   0.245  -1.7094   0.9966   0.6485
 KWS  HA3   H  HCH2  0   0.300  -0.2014   1.6856  -1.3548
 KWS  HA3A  H  HCH2  0   0.318   1.5268   1.6616  -1.5770
 KWS  HB2   H  H     0   0.253   1.9392  -3.9392   0.7188
 KWS  HB2A  H  H     0   0.257   3.3530  -2.7438   0.7840
 KWS  HOG1  H  HOH1  0   0.413  -3.0078  -1.3873   1.3430
 KWS  HG2   H  HCH3  0   0.197  -4.3832  -0.1575  -0.2837
 KWS  HG2A  H  HCH3  0   0.255  -4.1493   1.1723   0.8479
 KWS  HG2B  H  HCH3  0   0.224  -3.6605   1.3547  -0.8356
 KWS  HXT   H  HOH1  0   0.458   1.1917   4.1617   0.7708
 KWS  HN    H  HNH2  0   0.333  -2.3084  -2.4768  -0.6330

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  1.515  0.020  1.515
 KWS  C    OXT   single  1.322  0.020  1.322
 KWS  N    CA    single  1.446  0.020  1.446
 KWS  N    HN    single  0.890  0.020  1.040
 KWS  N    HNA   single  0.890  0.020  1.040
 KWS  O    C     double  1.201  0.020  1.201
 KWS  C1   N3    single  1.388  0.020  1.388
 KWS  C2   N3    single  1.377  0.020  1.377
 KWS  C2   O2    double  1.210  0.020  1.210
 KWS  N2   C1    double  1.283  0.020  1.283
 KWS  N2   CA2   single  1.394  0.020  1.394
 KWS  N3   CA3   single  1.432  0.020  1.432
 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  1.520  0.020  1.520
 KWS  CB   HB    single  0.970  0.020  1.090
 KWS  CA2  C2    single  1.486  0.020  1.486
 KWS  CA3  HA3   single  0.970  0.020  1.090
 KWS  CA3  HA3A  single  0.970  0.020  1.090
 KWS  CB2  CA2   double  1.331  0.020  1.331
 KWS  CB2  HB2   single  0.930  0.020  1.080
 KWS  CB2  HB2A  single  0.930  0.020  1.080
 KWS  OG1  CB    single  1.407  0.020  1.407
 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
 KWS  OXT  HXT   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
 KWS  OXT   C    CA3   110.79  3.000
 KWS  OXT   C    O     124.92  3.000
 KWS  CA3   C    O     124.29  3.000
 KWS  HNA   N    HN    107.91  3.000
 KWS  HNA   N    CA    110.59  3.000
 KWS  HN    N    CA    111.33  3.000
 KWS  CA    C1   N3    122.29  3.000
 KWS  CA    C1   N2    123.87  3.000
 KWS  N3    C1   N2    113.81  3.000
 KWS  CA2   C2   N3    103.01  3.000
 KWS  CA2   C2   O2    131.27  3.000
 KWS  N3    C2   O2    125.72  3.000
 KWS  CA2   N2   C1    106.58  3.000
 KWS  CA3   N3   C2    121.80  3.000
 KWS  CA3   N3   C1    130.06  3.000
 KWS  C2    N3   C1    108.12  3.000
 KWS  HA    CA   CB    107.24  3.000
 KWS  CB    CA   C1    108.88  3.000
 KWS  HA    CA   C1    108.75  3.000
 KWS  CB    CA   N     115.60  3.000
 KWS  HA    CA   N     107.40  3.000
 KWS  C1    CA   N     108.79  3.000
 KWS  HB    CB   CG2   107.93  3.000
 KWS  HB    CB   OG1   105.34  3.000
 KWS  CG2   CB   OG1   112.38  3.000
 KWS  OG1   CB   CA    111.01  3.000
 KWS  HB    CB   CA    108.58  3.000
 KWS  CG2   CB   CA    111.30  3.000
 KWS  CB2   CA2  N2    126.67  3.000
 KWS  CB2   CA2  C2    124.86  3.000
 KWS  N2    CA2  C2    108.47  3.000
 KWS  HA3A  CA3  HA3   105.97  3.000
 KWS  HA3A  CA3  N3    110.06  3.000
 KWS  HA3   CA3  N3    110.57  3.000
 KWS  HA3A  CA3  C     109.98  3.000
 KWS  HA3   CA3  C     108.69  3.000
 KWS  N3    CA3  C     111.41  3.000
 KWS  HB2A  CB2  HB2   117.96  3.000
 KWS  HB2A  CB2  CA2   120.76  3.000
 KWS  HB2   CB2  CA2   121.28  3.000
 KWS  HOG1  OG1  CB    108.78  3.000
 KWS  HG2B  CG2  HG2A  107.90  3.000
 KWS  HG2B  CG2  HG2   107.86  3.000
 KWS  HG2A  CG2  HG2   107.63  3.000
 KWS  HG2B  CG2  CB    110.99  3.000
 KWS  HG2A  CG2  CB    110.37  3.000
 KWS  HG2   CG2  CB    111.93  3.000
 KWS  HXT   OXT  C     110.32  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  CONST_13  HXT  OXT  C    O       0.00   0.0  0
 KWS  Var_01    C1   N3   CA3  C     110.66  30.0  1
 KWS  Var_02    HB2  CB2  CA2  C2   -180.00  30.0  2
 KWS  Var_03    N3   CA3  C    O     -14.03  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-2  C    0.020
 KWS  plan-2  O    0.020
 KWS  plan-2  CA3  0.020
 KWS  plan-2  OXT  0.020
 KWS  plan-2  HXT  0.020

