# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 02:22:27 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: {2-[(1S)-1-aminoethyl]-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](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
 CRW  CRW  '{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  24  14  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CRW
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
 CRW  N1    N  NH2    0  -0.823   5.8172   1.3703  -1.0550
 CRW  CA1   C  CH1    0  -0.096   4.9141   1.8530  -2.0802
 CRW  CB1   C  CH3    0  -0.681   5.1061   1.2114  -3.4687
 CRW  C1    C  CR5    0   0.434   3.5011   1.6268  -1.6446
 CRW  N2    N  N      0  -0.481   3.1465   0.7388  -0.7864
 CRW  N3    N  NR5    0  -0.439   2.4513   2.2739  -2.2707
 CRW  C2    C  CR5    0   0.479   1.2865   1.8233  -1.7027
 CRW  O2    O  O      0  -0.436   0.1652   2.2149  -1.9441
 CRW  CA2   C  CR5    0   0.110   1.7529   0.7667  -0.7609
 CRW  CA3   C  CH2    0  -0.511   2.5260   3.5050  -3.0145
 CRW  C3    C  C      0   0.403   2.5915   4.7548  -2.1036
 CRW  O3    O  O      0  -0.355   2.6340   4.5544  -0.8796
 CRW  CB2   C  C2     0  -0.568   0.9557  -0.0039  -0.0237
 CRW  OXT   O  OC    -1  -0.755   2.5323   5.8406  -2.7073
 CRW  HN11  H  HNH2   0   0.363   6.7672   1.5707  -1.3404
 CRW  HN12  H  HNH2   0   0.355   5.7491   0.3620  -0.9865
 CRW  HA1   H  HCH1   0   0.265   5.0754   2.9312  -2.1677
 CRW  HB11  H  HCH3   0   0.249   4.7541   0.1791  -3.4825
 CRW  HB12  H  HCH3   0   0.216   4.5931   1.7594  -4.2586
 CRW  HB13  H  HCH3   0   0.240   6.1668   1.2039  -3.7197
 CRW  HA31  H  HCH2   0   0.278   1.6530   3.5653  -3.6651
 CRW  HA32  H  HCH2   0   0.252   3.3894   3.4830  -3.6810
 CRW  HB21  H  H      0   0.250   1.3591  -0.7534   0.6433
 CRW  HB22  H  H      0   0.252  -0.1192   0.0969  -0.0824

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
 CRW  N1   CA1   single  1.449  0.020  1.449
 CRW  N1   HN11  single  0.890  0.020  1.040
 CRW  N1   HN12  single  0.890  0.020  1.040
 CRW  CA1  CB1   single  1.542  0.020  1.542
 CRW  CA1  C1    single  1.496  0.020  1.496
 CRW  CA1  HA1   single  0.970  0.020  1.090
 CRW  CB1  HB11  single  0.970  0.020  1.090
 CRW  CB1  HB12  single  0.970  0.020  1.090
 CRW  CB1  HB13  single  0.970  0.020  1.090
 CRW  C1   N2    double  1.285  0.020  1.285
 CRW  C1   N3    single  1.383  0.020  1.383
 CRW  N2   CA2   single  1.394  0.020  1.394
 CRW  N3   C2    single  1.372  0.020  1.372
 CRW  N3   CA3   single  1.440  0.020  1.440
 CRW  C2   O2    double  1.212  0.020  1.212
 CRW  C2   CA2   single  1.490  0.020  1.490
 CRW  CA2  CB2   double  1.332  0.020  1.332
 CRW  CA3  C3    single  1.548  0.020  1.548
 CRW  CA3  HA31  single  0.970  0.020  1.090
 CRW  CA3  HA32  single  0.970  0.020  1.090
 CRW  C3   O3    deloc   1.241  0.020  1.241
 CRW  C3   OXT   deloc   1.244  0.020  1.244
 CRW  CB2  HB21  single  0.930  0.020  1.080
 CRW  CB2  HB22  single  0.930  0.020  1.080

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
 CRW  HN12  N1   HN11  106.22  3.000
 CRW  HN12  N1   CA1   109.72  3.000
 CRW  HN11  N1   CA1   108.64  3.000
 CRW  HA1   CA1  C1    108.16  3.000
 CRW  HA1   CA1  CB1   108.66  3.000
 CRW  C1    CA1  CB1   108.48  3.000
 CRW  HA1   CA1  N1    107.04  3.000
 CRW  C1    CA1  N1    109.41  3.000
 CRW  CB1   CA1  N1    114.90  3.000
 CRW  HB13  CB1  HB12  107.13  3.000
 CRW  HB13  CB1  HB11  107.73  3.000
 CRW  HB12  CB1  HB11  108.35  3.000
 CRW  HB13  CB1  CA1   109.36  3.000
 CRW  HB12  CB1  CA1   112.65  3.000
 CRW  HB11  CB1  CA1   111.42  3.000
 CRW  N3    C1   N2    114.60  3.000
 CRW  N3    C1   CA1   120.96  3.000
 CRW  N2    C1   CA1   124.03  3.000
 CRW  CA2   N2   C1    105.91  3.000
 CRW  CA3   N3   C2    122.59  3.000
 CRW  CA3   N3   C1    126.46  3.000
 CRW  C2    N3   C1    107.66  3.000
 CRW  CA2   C2   O2    130.13  3.000
 CRW  CA2   C2   N3    103.23  3.000
 CRW  O2    C2   N3    126.64  3.000
 CRW  CB2   CA2  C2    124.95  3.000
 CRW  CB2   CA2  N2    126.66  3.000
 CRW  C2    CA2  N2    108.39  3.000
 CRW  HA32  CA3  HA31  105.67  3.000
 CRW  HA32  CA3  C3    110.02  3.000
 CRW  HA31  CA3  C3    109.89  3.000
 CRW  HA32  CA3  N3    109.84  3.000
 CRW  HA31  CA3  N3    108.29  3.000
 CRW  C3    CA3  N3    112.86  3.000
 CRW  OXT   C3   O3    128.42  3.000
 CRW  OXT   C3   CA3   114.66  3.000
 CRW  O3    C3   CA3   116.83  3.000
 CRW  HB22  CB2  HB21  117.97  3.000
 CRW  HB22  CB2  CA2   120.75  3.000
 CRW  HB21  CB2  CA2   121.28  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
 CRW  CONST_01  C2    CA2  N2   C1     0.00   0.0  0
 CRW  CONST_02  CA2   C2   N3   C1     0.00   0.0  0
 CRW  CONST_03  C2    N3   C1   N2     0.00   0.0  0
 CRW  CONST_04  N3    C2   CA2  N2     0.00   0.0  0
 CRW  CONST_05  CA2   N2   C1   N3     0.00   0.0  0
 CRW  CONST_06  CA2   N2   C1   CA1  180.00   0.0  0
 CRW  CONST_07  C2    N3   C1   CA1  180.00   0.0  0
 CRW  CONST_08  O2    C2   N3   C1   180.00   0.0  0
 CRW  CONST_10  CA3   N3   C2   CA2  180.00   0.0  0
 CRW  Var_01    C3    CA3  N3   C1   -78.20  30.0  3
 CRW  Var_02    HB21  CB2  CA2  N2    -0.31  30.0  2
 CRW  Var_03    O3    C3   CA3  N3     3.18  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
 CRW  chir_01  CA1  N1  CB1  C1  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
 CRW  plan-1  CA1  0.020
 CRW  plan-1  C1   0.020
 CRW  plan-1  N2   0.020
 CRW  plan-1  N3   0.020
 CRW  plan-1  C2   0.020
 CRW  plan-1  O2   0.020
 CRW  plan-1  CA2  0.020
 CRW  plan-1  CA3  0.020
 CRW  plan-1  CB2  0.020
 CRW  plan-2  CA3  0.020
 CRW  plan-2  C3   0.020
 CRW  plan-2  O3   0.020
 CRW  plan-2  OXT  0.020

