# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:36:43 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: N-ethylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNCC(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
 2JC  2JC  'N-ethylglycine           '  L-peptide  15  7  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2JC
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
 2JC  N   N  NH1    0  -0.589  52.5937  1.1991  23.6213
 2JC  CA  C  CH2    0  -0.404  51.7321  1.6005  24.7120
 2JC  C   C  C      0   0.387  50.3194  0.9863  24.6223
 2JC  O   O  O      0  -0.617  49.6597  0.9918  25.6802
 2JC  C1  C  CH3    0  -0.675  53.7467  3.4130  23.1860
 2JC  C3  C  CH2    0  -0.287  53.8433  1.9255  23.5209
 2JC  O1  O  OC    -1  -0.605  49.9456  0.5809  23.5039
 2JC  H1  H  HNH1   0   0.323  52.0721  1.2697  22.7568
 2JC  H3  H  HCH2   0   0.204  52.1909  1.3041  25.6609
 2JC  H4  H  HCH2   0   0.189  51.5903  2.6932  24.7832
 2JC  H5  H  HCH3   0   0.220  54.7413  3.8566  23.1178
 2JC  H6  H  HCH3   0   0.214  53.2507  3.5660  22.2254
 2JC  H7  H  HCH2   0   0.214  54.4584  1.4356  22.7605
 2JC  H8  H  HCH2   0   0.205  54.3844  1.8044  24.4648
 2JC  H2  H  HCH3   0   0.220  53.1919  3.9709  23.9413

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
 2JC  C1  C3  single  1.528  0.020  1.528
 2JC  C3  N   single  1.449  0.020  1.449
 2JC  N   CA  single  1.458  0.019  1.458
 2JC  C   CA  single  1.525  0.021  1.525
 2JC  C   O   deloc   1.231  0.020  1.231
 2JC  C   O1  deloc   1.247  0.020  1.247
 2JC  N   H1  single  0.890  0.020  1.040
 2JC  CA  H3  single  0.970  0.020  1.090
 2JC  CA  H4  single  0.970  0.020  1.090
 2JC  C1  H5  single  0.970  0.020  1.090
 2JC  C1  H6  single  0.970  0.020  1.090
 2JC  C3  H7  single  0.970  0.020  1.090
 2JC  C3  H8  single  0.970  0.020  1.090
 2JC  C1  H2  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
 2JC  H1  N   C3  110.51  3.000
 2JC  H1  N   CA  108.52  3.000
 2JC  C3  N   CA  115.26  3.000
 2JC  H4  CA  H3  105.41  3.000
 2JC  H4  CA  C   106.27  3.000
 2JC  H3  CA  C   109.05  3.000
 2JC  H4  CA  N   113.55  3.000
 2JC  H3  CA  N   109.19  3.000
 2JC  C   CA  N   111.00  2.800
 2JC  O1  C   O   127.15  3.000
 2JC  O1  C   CA  117.13  3.000
 2JC  O   C   CA  120.80  1.700
 2JC  H2  C1  H6  107.85  3.000
 2JC  H2  C1  H5  107.40  3.000
 2JC  H6  C1  H5  107.58  3.000
 2JC  H2  C1  C3  112.23  3.000
 2JC  H6  C1  C3  110.98  3.000
 2JC  H5  C1  C3  110.60  3.000
 2JC  H8  C3  H7  105.78  3.000
 2JC  H8  C3  C1  109.14  3.000
 2JC  H7  C3  C1  108.61  3.000
 2JC  H8  C3  N   108.13  3.000
 2JC  H7  C3  N   107.98  3.000
 2JC  C1  C3  N   116.67  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
 2JC  Var_01  O   C   CA  N    161.50  30.0  2
 2JC  Var_02  C1  C3  N   CA   -65.58  30.0  1
 2JC  Var_03  C3  N   CA  C    169.44  30.0  1
 2JC  Var_04  H5  C1  C3  N   -179.01  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
 2JC  plan-1  CA  0.020
 2JC  plan-1  C   0.020
 2JC  plan-1  O   0.020
 2JC  plan-1  O1  0.020

