# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 00:17:52 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (3~{S})-3-azanyl-4-(carboxyamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CNC(O)=O)CC(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
 OUD  OUD  '(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid'  ligand  21  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OUD
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
 OUD  N    N  NH2   0  -0.786   0.4613   0.9728   0.8413
 OUD  CA   C  CH1   0  -0.111   0.5201   0.0714  -0.2941
 OUD  C    C  C     0   0.664  -2.8038   0.1498   0.3727
 OUD  O    O  O     0  -0.519  -2.7246  -0.3185   1.4921
 OUD  CB   C  CH2   0  -0.559   1.7596  -0.8113  -0.1656
 OUD  CG   C  C     0   0.547   2.9986   0.0337  -0.0525
 OUD  OD1  O  OH1   0  -0.589   3.7042  -0.2254   1.0416
 OUD  OD2  O  O     0  -0.454   3.3343   0.8554  -0.8704
 OUD  CM   C  CH2   0  -0.278  -0.7153  -0.8182  -0.4782
 OUD  N2   N  NH1   0  -0.636  -1.9309  -0.0579  -0.6276
 OUD  H1   H  HNH2  0   0.354  -0.2645   1.6640   0.7034
 OUD  H2   H  HNH2  0   0.341   0.2188   0.4643   1.6839
 OUD  HA   H  HCH1  0   0.244   0.6292   0.6887  -1.1910
 OUD  HB3  H  HCH2  0   0.260   1.6621  -1.4733   0.6972
 OUD  HB2  H  HCH2  0   0.284   1.8609  -1.4468  -1.0499
 OUD  H4   H  HOH1  0   0.477   4.4947   0.3350   1.0634
 OUD  HM3  H  HCH2  0   0.251  -0.5889  -1.4477  -1.3618
 OUD  HM2  H  HCH2  0   0.246  -0.8241  -1.4870   0.3767
 OUD  HN2  H  HNH1  0   0.404  -2.0937   0.3997  -1.5106
 OUD  O1   O  OH1   0  -0.623  -3.8081   0.9436  -0.0205
 OUD  H3   H  HOH1  0   0.482  -4.4178   1.0674   0.7183

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
 OUD  OD2  CG   double  1.207  0.020  1.207
 OUD  CM   N2   single  1.441  0.020  1.441
 OUD  CM   CA   single  1.533  0.020  1.533
 OUD  N2   C    single  1.344  0.020  1.344
 OUD  CG   CB   single  1.504  0.020  1.504
 OUD  CG   OD1  single  1.327  0.020  1.327
 OUD  CB   CA   single  1.527  0.020  1.527
 OUD  C    O    double  1.216  0.020  1.216
 OUD  CA   N    single  1.451  0.020  1.451
 OUD  N    H1   single  0.890  0.020  1.040
 OUD  N    H2   single  0.890  0.020  1.040
 OUD  CA   HA   single  0.970  0.020  1.090
 OUD  CB   HB3  single  0.970  0.020  1.090
 OUD  CB   HB2  single  0.970  0.020  1.090
 OUD  OD1  H4   single  0.850  0.020  0.980
 OUD  CM   HM3  single  0.970  0.020  1.090
 OUD  CM   HM2  single  0.970  0.020  1.090
 OUD  N2   HN2  single  0.860  0.020  1.020
 OUD  C    O1   single  1.339  0.020  1.339
 OUD  O1   H3   single  0.850  0.020  0.980

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
 OUD  H2   N    H1   106.53  3.000
 OUD  H2   N    CA   110.39  3.000
 OUD  H1   N    CA   110.29  3.000
 OUD  HA   CA   CM   108.01  3.000
 OUD  HA   CA   CB   108.31  3.000
 OUD  CM   CA   CB   109.19  3.000
 OUD  HA   CA   N    107.15  3.000
 OUD  CB   CA   N    109.04  3.000
 OUD  CM   CA   N    114.94  3.000
 OUD  O1   C    N2   111.12  3.000
 OUD  O1   C    O    123.19  3.000
 OUD  N2   C    O    125.69  3.000
 OUD  HB2  CB   HB3  107.15  3.000
 OUD  HB2  CB   CG   108.12  3.000
 OUD  HB3  CB   CG   110.78  3.000
 OUD  HB2  CB   CA   110.06  3.000
 OUD  HB3  CB   CA   110.15  3.000
 OUD  CG   CB   CA   110.50  3.000
 OUD  OD2  CG   OD1  122.93  3.000
 OUD  OD1  CG   CB   112.97  3.000
 OUD  OD2  CG   CB   124.10  3.000
 OUD  H4   OD1  CG   109.83  3.000
 OUD  HM2  CM   HM3  106.98  3.000
 OUD  HM2  CM   N2   108.70  3.000
 OUD  HM3  CM   N2   108.52  3.000
 OUD  HM2  CM   CA   109.99  3.000
 OUD  HM3  CM   CA   109.77  3.000
 OUD  N2   CM   CA   112.70  3.000
 OUD  HN2  N2   CM   117.81  3.000
 OUD  HN2  N2   C    118.49  3.000
 OUD  CM   N2   C    123.51  3.000
 OUD  H3   O1   C    108.96  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
 OUD  CONST_01  H3   O1   C   O     0.00   0.0  0
 OUD  CONST_02  H4   OD1  CG  CB  180.00   0.0  0
 OUD  Var_01    C    N2   CM  CA  -99.83  30.0  3
 OUD  Var_02    OD2  CG   CB  CA  -57.11  30.0  2
 OUD  Var_03    CM   N2   C   O    -3.86  30.0  2

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
 OUD  chir_01  CA  CM  CB  N  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
 OUD  plan-1  C    0.020
 OUD  plan-1  O    0.020
 OUD  plan-1  N2   0.020
 OUD  plan-1  O1   0.020
 OUD  plan-1  H3   0.020
 OUD  plan-2  CB   0.020
 OUD  plan-2  CG   0.020
 OUD  plan-2  OD1  0.020
 OUD  plan-2  OD2  0.020
 OUD  plan-2  H4   0.020

