# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 06:26:01 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NCN(CC(O)=O)C1=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
 CWR  CWR  '(4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid'  L-peptide  18  11  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CWR
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
 CWR  C1    C  CH2    0  -0.138  -0.5742  -1.5954   0.2975
 CWR  N2    N  N      0  -0.373  -1.9106  -1.3441  -0.1710
 CWR  N3    N  NR5    0  -0.448  -0.0369  -0.3175   0.6815
 CWR  C2    C  CR5    0   0.474  -0.9077   0.6531   0.3746
 CWR  O2    O  O      0  -0.485  -0.7715   1.8610   0.4836
 CWR  CA2   C  CR5    0   0.129  -2.1109  -0.0900  -0.1265
 CWR  CA3   C  CH2    0  -0.458   1.3502  -0.1049   0.9781
 CWR  C3    C  C      0   0.412   2.2471  -0.0087  -0.2810
 CWR  O3    O  O      0  -0.591   1.6853  -0.0658  -1.3864
 CWR  CB2   C  CH3    0  -0.729  -3.3585   0.6038  -0.5226
 CWR  OXT   O  OC    -1  -0.615   3.4613   0.1243  -0.0411
 CWR  H11   H  HCH2   0   0.262  -0.5976  -2.2934   1.1390
 CWR  H12   H  HCH2   0   0.263   0.0193  -2.0519  -0.4993
 CWR  HA31  H  HCH2   0   0.261   1.4445   0.8179   1.5541
 CWR  HA32  H  HCH2   0   0.260   1.7058  -0.9102   1.6248
 CWR  HB21  H  HCH3   0   0.260  -3.7748   1.1503   0.3251
 CWR  HB22  H  HCH3   0   0.260  -3.1554   1.3380  -1.3034
 CWR  HB23  H  HCH3   0   0.258  -4.1026  -0.1011  -0.8858

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
 CWR  C1   N2    single  1.438  0.020  1.438
 CWR  C1   N3    single  1.438  0.020  1.438
 CWR  N2   CA2   double  1.271  0.020  1.271
 CWR  N3   C2    single  1.340  0.020  1.340
 CWR  N3   CA3   single  1.434  0.020  1.434
 CWR  C2   O2    double  1.220  0.020  1.220
 CWR  C2   CA2   single  1.500  0.020  1.500
 CWR  CA2  CB2   single  1.481  0.020  1.481
 CWR  CA3  C3    single  1.549  0.020  1.549
 CWR  C3   O3    deloc   1.241  0.020  1.241
 CWR  C3   OXT   deloc   1.245  0.020  1.245
 CWR  C1   H11   single  0.970  0.020  1.090
 CWR  C1   H12   single  0.970  0.020  1.090
 CWR  CB2  HB23  single  0.970  0.020  1.090
 CWR  CA3  HA31  single  0.970  0.020  1.090
 CWR  CA3  HA32  single  0.970  0.020  1.090
 CWR  CB2  HB21  single  0.970  0.020  1.090
 CWR  CB2  HB22  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
 CWR  H12   C1   H11   107.81  3.000
 CWR  H12   C1   N3    111.27  3.000
 CWR  H11   C1   N3    111.70  3.000
 CWR  H12   C1   N2    109.87  3.000
 CWR  H11   C1   N2    110.02  3.000
 CWR  N3    C1   N2    106.19  3.000
 CWR  CA2   N2   C1    107.91  3.000
 CWR  CA3   N3   C2    124.66  3.000
 CWR  CA3   N3   C1    123.23  3.000
 CWR  C2    N3   C1    109.86  3.000
 CWR  CA2   C2   O2    127.56  3.000
 CWR  CA2   C2   N3    103.83  3.000
 CWR  O2    C2   N3    128.61  3.000
 CWR  CB2   CA2  C2    122.19  3.000
 CWR  CB2   CA2  N2    125.84  3.000
 CWR  C2    CA2  N2    111.97  3.000
 CWR  HA32  CA3  HA31  106.41  3.000
 CWR  HA32  CA3  C3    109.79  3.000
 CWR  HA31  CA3  C3    109.04  3.000
 CWR  HA32  CA3  N3    109.15  3.000
 CWR  HA31  CA3  N3    108.53  3.000
 CWR  C3    CA3  N3    113.65  3.000
 CWR  OXT   C3   O3    128.17  3.000
 CWR  OXT   C3   CA3   114.51  3.000
 CWR  O3    C3   CA3   117.32  3.000
 CWR  HB23  CB2  HB22  108.94  3.000
 CWR  HB22  CB2  HB21  106.86  3.000
 CWR  HB23  CB2  HB21  108.85  3.000
 CWR  HB22  CB2  CA2   110.47  3.000
 CWR  HB21  CB2  CA2   110.37  3.000
 CWR  HB23  CB2  CA2   111.22  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
 CWR  CONST_01  CA2   C2   N3   C1     0.00   0.0  0
 CWR  CONST_02  O2    C2   N3   C1   180.00   0.0  0
 CWR  CONST_03  CA3   N3   C2   CA2  180.00   0.0  0
 CWR  CONST_04  CA3   N3   C2   O2     0.00   0.0  0
 CWR  Var_01    C2    CA2  N2   C1     0.47  30.0  1
 CWR  Var_02    C2    N3   C1   N2    -4.90  30.0  1
 CWR  Var_03    N3    C2   CA2  N2    -3.48  30.0  1
 CWR  Var_04    C3    CA3  N3   C1    77.54  30.0  3
 CWR  Var_05    HB23  CB2  CA2  N2    -1.12  30.0  3
 CWR  Var_06    O3    C3   CA3  N3     2.93  30.0  3

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
 CWR  plan-1  C1   0.020
 CWR  plan-1  N3   0.020
 CWR  plan-1  C2   0.020
 CWR  plan-1  O2   0.020
 CWR  plan-1  CA2  0.020
 CWR  plan-1  CA3  0.020
 CWR  plan-2  CA3  0.020
 CWR  plan-2  C3   0.020
 CWR  plan-2  O3   0.020
 CWR  plan-2  OXT  0.020

