# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:09:09 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCNC(N)=[NH2+])C(=O)C(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
 0MG  0MG  amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium  peptide  29  14  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0MG
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
 0MG  N    N  NH2   0  -0.783   1.6253   2.3908   0.4894
 0MG  CA   C  CH1   0  -0.209   1.6377   0.9470   0.4907
 0MG  C2   C  C     0   0.305   2.9335   0.4566  -0.1080
 0MG  O1   O  O     0  -0.334   3.6509   1.1257  -0.8003
 0MG  C3   C  CH2   0  -0.455   0.4776   0.2655  -0.2673
 0MG  C4   C  CH2   0  -0.477  -0.8826   0.6820   0.2748
 0MG  C5   C  CH2   0  -0.270  -1.9971  -0.0907  -0.4106
 0MG  N2   N  NH1   0  -0.636  -3.2879   0.3395   0.0975
 0MG  C6   C  C     0   0.827  -4.4296  -0.3082  -0.0904
 0MG  N3   N  NH2   0  -0.816  -4.4630  -1.4229  -0.8076
 0MG  N4   N  NC2   1  -0.821  -5.5459   0.1542   0.4587
 0MG  C    C  C     0   0.476   3.3230  -0.9986   0.1993
 0MG  O    O  O     0  -0.404   2.8213  -1.6315   1.0900
 0MG  OXT  O  OH1   0  -0.568   4.2675  -1.4239  -0.6083
 0MG  H    H  HNH2  0   0.349   1.4864   2.7511  -0.4471
 0MG  H1   H  HCH1  0   0.279   1.5987   0.6101   1.5311
 0MG  H3   H  HCH2  0   0.247   0.5442   0.5168  -1.3306
 0MG  H4   H  HCH2  0   0.247   0.5712  -0.8208  -0.1949
 0MG  H5   H  HCH2  0   0.253  -0.9277   0.5010   1.3524
 0MG  H6   H  HCH2  0   0.246  -1.0352   1.7529   0.1178
 0MG  H7   H  HCH2  0   0.260  -1.9438   0.0568  -1.4933
 0MG  H8   H  HCH2  0   0.258  -1.8689  -1.1573  -0.2126
 0MG  H9   H  HNH1  0   0.426  -3.3301   1.2235   0.5804
 0MG  H10  H  HNH2  0   0.446  -3.6643  -1.7500  -1.3231
 0MG  H11  H  HNH2  0   0.434  -5.3231  -1.9283  -0.9365
 0MG  H12  H  HNC2  0   0.431  -6.4336  -0.2862   0.2886
 0MG  H13  H  HNC2  0   0.433  -5.5408   0.9725   1.0436
 0MG  HXT  H  HOH1  0   0.494   4.5162  -2.3359  -0.3905
 0MG  H2   H  HNH2  0   0.363   0.8501   2.7259   1.0451

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
 0MG  N    CA   single  1.458  0.019  1.458
 0MG  N    H    single  0.860  0.020  0.860
 0MG  CA   C2   single  1.509  0.020  1.509
 0MG  CA   C3   single  1.544  0.020  1.544
 0MG  CA   H1   single  0.970  0.020  1.090
 0MG  C2   O1   double  1.201  0.020  1.201
 0MG  C2   C    single  1.537  0.020  1.537
 0MG  C3   C4   single  1.522  0.020  1.522
 0MG  C3   H3   single  0.970  0.020  1.090
 0MG  C3   H4   single  0.970  0.020  1.090
 0MG  C4   C5   single  1.520  0.020  1.520
 0MG  C4   H5   single  0.970  0.020  1.090
 0MG  C4   H6   single  0.970  0.020  1.090
 0MG  C5   N2   single  1.452  0.020  1.452
 0MG  C5   H7   single  0.970  0.020  1.090
 0MG  C5   H8   single  0.970  0.020  1.090
 0MG  N2   C6   single  1.326  0.020  1.326
 0MG  N2   H9   single  0.860  0.020  1.020
 0MG  C6   N3   single  1.326  0.020  1.326
 0MG  C6   N4   double  1.327  0.020  1.327
 0MG  N3   H10  single  0.860  0.020  1.020
 0MG  N3   H11  single  0.860  0.020  1.020
 0MG  N4   H12  single  0.860  0.020  1.020
 0MG  N4   H13  single  0.860  0.020  1.020
 0MG  C    O    double  1.231  0.020  1.231
 0MG  C    OXT  single  1.313  0.020  1.313
 0MG  OXT  HXT  single  0.850  0.020  0.980
 0MG  N    H2   single  0.890  0.020  1.040

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
 0MG  H2   N    H    106.56  3.000
 0MG  H2   N    CA   109.73  3.000
 0MG  H    N    CA   114.00  3.000
 0MG  H1   CA   C3   107.70  3.000
 0MG  H1   CA   C2   107.92  3.000
 0MG  C3   CA   C2   107.87  3.000
 0MG  H1   CA   N    107.96  3.000
 0MG  C3   CA   N    115.75  3.000
 0MG  C2   CA   N    109.38  3.000
 0MG  C    C2   O1   119.43  3.000
 0MG  C    C2   CA   116.47  3.000
 0MG  O1   C2   CA   124.10  3.000
 0MG  H4   C3   H3   106.69  3.000
 0MG  H4   C3   C4   108.96  3.000
 0MG  H3   C3   C4   109.72  3.000
 0MG  H4   C3   CA   109.99  3.000
 0MG  H3   C3   CA   109.26  3.000
 0MG  C4   C3   CA   112.07  3.000
 0MG  H6   C4   H5   107.34  3.000
 0MG  H6   C4   C5   109.33  3.000
 0MG  H5   C4   C5   109.27  3.000
 0MG  H6   C4   C3   109.97  3.000
 0MG  H5   C4   C3   110.02  3.000
 0MG  C5   C4   C3   110.83  3.000
 0MG  H8   C5   H7   107.77  3.000
 0MG  H8   C5   N2   109.28  3.000
 0MG  H7   C5   N2   110.46  3.000
 0MG  H8   C5   C4   109.19  3.000
 0MG  H7   C5   C4   110.00  3.000
 0MG  N2   C5   C4   110.09  3.000
 0MG  H9   N2   C6   117.40  3.000
 0MG  H9   N2   C5   117.68  3.000
 0MG  C6   N2   C5   124.82  3.000
 0MG  N4   C6   N3   119.71  3.000
 0MG  N4   C6   N2   119.69  3.000
 0MG  N3   C6   N2   120.59  3.000
 0MG  H11  N3   H10  116.76  3.000
 0MG  H11  N3   C6   120.88  3.000
 0MG  H10  N3   C6   122.06  3.000
 0MG  H13  N4   H12  117.34  3.000
 0MG  H13  N4   C6   121.32  3.000
 0MG  H12  N4   C6   121.33  3.000
 0MG  OXT  C    O    125.81  3.000
 0MG  OXT  C    C2   111.46  3.000
 0MG  O    C    C2   122.72  3.000
 0MG  HXT  OXT  C    110.53  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
 0MG  CONST_01  N3   C6   N2  C5     0.00   0.0  0
 0MG  CONST_02  N4   C6   N2  C5   180.00   0.0  0
 0MG  CONST_03  HXT  OXT  C   C2   180.00   0.0  0
 0MG  CONST_04  H10  N3   C6  N2     0.00   0.0  0
 0MG  CONST_05  H11  N3   C6  N2   180.00   0.0  0
 0MG  CONST_06  H12  N4   C6  N2   180.00   0.0  0
 0MG  CONST_07  H13  N4   C6  N2     0.00   0.0  0
 0MG  CONST_08  H9   N2   C6  N3   180.00   0.0  0
 0MG  Var_01    O    C    C2  CA   -16.51  30.0  2
 0MG  Var_02    C5   C4   C3  CA  -175.25  30.0  3
 0MG  Var_03    N2   C5   C4  C3  -178.77  30.0  3
 0MG  Var_04    C6   N2   C5  C4  -165.87  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
 0MG  chir_01  CA  N  C2  C3  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
 0MG  plan-1  CA   0.020
 0MG  plan-1  C2   0.020
 0MG  plan-1  O1   0.020
 0MG  plan-1  C    0.020
 0MG  plan-2  C5   0.020
 0MG  plan-2  N2   0.020
 0MG  plan-2  C6   0.020
 0MG  plan-2  N3   0.020
 0MG  plan-2  N4   0.020
 0MG  plan-2  H9   0.020
 0MG  plan-2  H10  0.020
 0MG  plan-2  H11  0.020
 0MG  plan-2  H12  0.020
 0MG  plan-2  H13  0.020
 0MG  plan-3  C2   0.020
 0MG  plan-3  C    0.020
 0MG  plan-3  O    0.020
 0MG  plan-3  OXT  0.020
 0MG  plan-3  HXT  0.020

