# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:33:14 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: O-carboxy-4-imino-L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=N)OC(O)=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
 A5N  A5N  O-carboxy-4-imino-L-homoserine  L-peptide  18  12  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5N
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
 A5N  N     N  NH2    0  -0.777  11.4397  22.6863  45.0026
 A5N  CA    C  CH1    0  -0.175  10.5895  21.8693  44.1479
 A5N  C     C  C      0   0.415  10.5015  22.4591  42.7211
 A5N  O     O  O      0  -0.584  11.3871  23.2675  42.3793
 A5N  CB    C  CH2    0  -0.537   9.2069  21.7584  44.7980
 A5N  CG    C  C      0   0.442   8.2585  20.7561  44.1994
 A5N  OD1   O  O2     0  -0.466   8.8144  19.5580  44.0686
 A5N  ND2   N  N      0  -0.610   7.0334  20.9465  43.9205
 A5N  C1    C  C      0   0.463   7.9830  18.4694  43.5529
 A5N  O2    O  O      0  -0.458   7.4137  17.8375  44.4329
 A5N  O3    O  OC    -1  -0.717   8.0596  18.3328  42.3391
 A5N  OXT   O  OC    -1  -0.707   9.5617  22.0406  42.0171
 A5N  HD2   H  H      0   0.367   6.7881  21.9157  44.0846
 A5N  HB1C  H  HCH2   0   0.261   8.7331  22.7420  44.8136
 A5N  HB2C  H  HCH2   0   0.211   9.3479  21.4706  45.8468
 A5N  HA    H  HCH1   0   0.181  10.9913  20.8512  44.0281
 A5N  HN1   H  HNH2   0   0.351  11.8323  22.1172  45.7414
 A5N  HN2   H  HNH2   0   0.340  12.2132  23.0243  44.4454

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
 A5N  O2   C1    deloc   1.224  0.020  1.224
 A5N  C1   O3    deloc   1.224  0.020  1.224
 A5N  C1   OD1   deloc   1.464  0.020  1.464
 A5N  OD1  CG    single  1.327  0.020  1.327
 A5N  CG   ND2   double  1.271  0.020  1.271
 A5N  CG   CB    single  1.504  0.020  1.504
 A5N  CB   CA    single  1.530  0.020  1.530
 A5N  CA   C     single  1.525  0.021  1.525
 A5N  CA   N     single  1.458  0.019  1.458
 A5N  C    O     deloc   1.231  0.020  1.231
 A5N  C    OXT   deloc   1.247  0.020  1.247
 A5N  ND2  HD2   single  0.890  0.020  1.040
 A5N  CB   HB1C  single  0.970  0.020  1.090
 A5N  CB   HB2C  single  0.970  0.020  1.090
 A5N  CA   HA    single  0.970  0.020  0.970
 A5N  N    HN1   single  0.890  0.020  1.040
 A5N  N    HN2   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
 A5N  HN2   N    HN1   107.07  3.000
 A5N  HN2   N    CA    108.09  3.000
 A5N  HN1   N    CA    109.85  3.000
 A5N  HA    CA   CB    109.00  3.000
 A5N  HA    CA   C     109.00  3.000
 A5N  CB    CA   C     110.10  1.900
 A5N  HA    CA   N     110.00  3.000
 A5N  C     CA   N     111.00  2.800
 A5N  CB    CA   N     110.50  1.700
 A5N  OXT   C    O     126.75  3.000
 A5N  OXT   C    CA    115.85  3.000
 A5N  O     C    CA    120.80  1.700
 A5N  HB2C  CB   HB1C  106.17  3.000
 A5N  HB2C  CB   CG    106.66  3.000
 A5N  HB1C  CB   CG    109.42  3.000
 A5N  HB2C  CB   CA    107.99  3.000
 A5N  HB1C  CB   CA    109.42  3.000
 A5N  CG    CB   CA    116.65  3.000
 A5N  ND2   CG   OD1   121.16  3.000
 A5N  ND2   CG   CB    126.54  3.000
 A5N  OD1   CG   CB    112.13  3.000
 A5N  C1    OD1  CG    117.92  3.000
 A5N  HD2   ND2  CG    109.95  3.000
 A5N  O3    C1   O2    133.20  3.000
 A5N  O3    C1   OD1   113.39  3.000
 A5N  O2    C1   OD1   113.26  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
 A5N  Var_01  OD1  CG  CB  CA  50.79  30.0  1

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
 A5N  chir_01  CA  CB  C  N  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
 A5N  plan-1  CA   0.020
 A5N  plan-1  C    0.020
 A5N  plan-1  O    0.020
 A5N  plan-1  OXT  0.020
 A5N  plan-2  CG   0.020
 A5N  plan-2  OD1  0.020
 A5N  plan-2  C1   0.020
 A5N  plan-2  O2   0.020
 A5N  plan-2  O3   0.020
 A5N  plan-3  CB   0.020
 A5N  plan-3  CG   0.020
 A5N  plan-3  OD1  0.020
 A5N  plan-3  ND2  0.020
 A5N  plan-3  HD2  0.020

