# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 18:05:55 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(N)=O)C(N)=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
 6E4  6E4  'L-glutamamide            '  L-peptide  21  10  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_6E4
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
 6E4  N01  N  NH2   0  -0.804   3.7590  -0.3932  -0.0254
 6E4  C02  C  C     0   0.531   2.6568   0.3607   0.1007
 6E4  O03  O  O     0  -0.496   2.6601   1.5719  -0.0701
 6E4  C04  C  CH2   0  -0.587   1.4076  -0.3971   0.5038
 6E4  C05  C  CH2   0  -0.426   0.1357   0.1996  -0.0792
 6E4  C06  C  CH1   0  -0.221  -1.1273  -0.5058   0.4424
 6E4  N07  N  NH2   0  -0.788  -1.2549  -1.9085   0.0965
 6E4  C08  C  C     0   0.523  -2.3411   0.2370  -0.1018
 6E4  N09  N  NH2   0  -0.799  -2.8282   1.1982   0.6942
 6E4  O10  O  O     0  -0.494  -2.7975  -0.0138  -1.2081
 6E4  H1   H  HNH2  0   0.406   3.7421  -1.3874   0.1198
 6E4  H2   H  HNH2  0   0.398   4.6500   0.0322  -0.2230
 6E4  H3   H  HCH2  0   0.249   1.5074  -1.4496   0.2295
 6E4  H4   H  HCH2  0   0.275   1.3562  -0.3705   1.5984
 6E4  H5   H  HCH2  0   0.240   0.0865   1.2610   0.1727
 6E4  H6   H  HCH2  0   0.238   0.1574   0.1336  -1.1712
 6E4  H7   H  HCH1  0   0.252  -1.1258  -0.4330   1.5349
 6E4  H8   H  HNH2  0   0.342  -1.1890  -2.0201  -0.9081
 6E4  H9   H  HNH2  0   0.354  -0.4867  -2.4330   0.4936
 6E4  H11  H  HNH2  0   0.408  -2.4465   1.3781   1.6065
 6E4  H12  H  HNH2  0   0.400  -3.5859   1.7856   0.3850

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
 6E4  O10  C08  double  1.223  0.020  1.223
 6E4  O03  C02  double  1.223  0.020  1.223
 6E4  C08  C06  single  1.524  0.020  1.524
 6E4  C08  N09  single  1.340  0.020  1.340
 6E4  C02  C04  single  1.516  0.020  1.516
 6E4  C02  N01  single  1.341  0.020  1.341
 6E4  C06  C05  single  1.538  0.020  1.538
 6E4  C06  N07  single  1.450  0.020  1.450
 6E4  C04  C05  single  1.521  0.020  1.521
 6E4  N01  H1   single  0.860  0.020  1.020
 6E4  N01  H2   single  0.860  0.020  1.020
 6E4  C04  H3   single  0.970  0.020  1.090
 6E4  C04  H4   single  0.970  0.020  1.090
 6E4  C05  H5   single  0.970  0.020  1.090
 6E4  C05  H6   single  0.970  0.020  1.090
 6E4  C06  H7   single  0.970  0.020  1.090
 6E4  N07  H8   single  0.890  0.020  1.040
 6E4  N07  H9   single  0.890  0.020  1.040
 6E4  N09  H11  single  0.860  0.020  1.020
 6E4  N09  H12  single  0.860  0.020  1.020

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
 6E4  H2   N01  H1   117.46  3.000
 6E4  H2   N01  C02  120.55  3.000
 6E4  H1   N01  C02  121.91  3.000
 6E4  C04  C02  O03  122.31  3.000
 6E4  C04  C02  N01  114.92  3.000
 6E4  O03  C02  N01  122.76  3.000
 6E4  H4   C04  H3   106.17  3.000
 6E4  H4   C04  C05  109.51  3.000
 6E4  H3   C04  C05  110.99  3.000
 6E4  H4   C04  C02  106.99  3.000
 6E4  H3   C04  C02  109.86  3.000
 6E4  C05  C04  C02  113.02  3.000
 6E4  H6   C05  H5   106.84  3.000
 6E4  H6   C05  C06  109.09  3.000
 6E4  H5   C05  C06  109.31  3.000
 6E4  H6   C05  C04  110.01  3.000
 6E4  H5   C05  C04  109.30  3.000
 6E4  C06  C05  C04  112.14  3.000
 6E4  H7   C06  C08  108.97  3.000
 6E4  H7   C06  N07  107.60  3.000
 6E4  C08  C06  N07  108.44  3.000
 6E4  H7   C06  C05  107.87  3.000
 6E4  N07  C06  C05  115.79  3.000
 6E4  C08  C06  C05  108.03  3.000
 6E4  H9   N07  H8   106.42  3.000
 6E4  H9   N07  C06  109.95  3.000
 6E4  H8   N07  C06  109.71  3.000
 6E4  O10  C08  N09  123.30  3.000
 6E4  N09  C08  C06  115.30  3.000
 6E4  O10  C08  C06  121.37  3.000
 6E4  H12  N09  H11  117.38  3.000
 6E4  H12  N09  C08  120.63  3.000
 6E4  H11  N09  C08  121.98  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
 6E4  CONST_01  H1   N01  C02  O03   180.00   0.0  0
 6E4  CONST_02  H2   N01  C02  O03     0.00   0.0  0
 6E4  CONST_03  H11  N09  C08  C06     0.00   0.0  0
 6E4  CONST_04  H12  N09  C08  C06   180.00   0.0  0
 6E4  Var_01    C05  C04  C02  N01  -147.86  30.0  3
 6E4  Var_02    C06  C05  C04  C02  -174.87  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
 6E4  chir_01  C06  C08  C05  N07  positiv

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
 6E4  plan-1  N01  0.020
 6E4  plan-1  C02  0.020
 6E4  plan-1  O03  0.020
 6E4  plan-1  C04  0.020
 6E4  plan-1  H1   0.020
 6E4  plan-1  H2   0.020
 6E4  plan-2  C06  0.020
 6E4  plan-2  C08  0.020
 6E4  plan-2  N09  0.020
 6E4  plan-2  O10  0.020
 6E4  plan-2  H11  0.020
 6E4  plan-2  H12  0.020

