# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:13:36 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  19  11  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.789   0.6456   1.1387   0.9904
 OUD  CA   C  CH1    0  -0.111   0.6141   0.1806  -0.1073
 OUD  C    C  C      0   0.500  -3.1086   0.0389   0.1629
 OUD  O    O  O      0  -0.650  -3.2038  -0.8379   1.0480
 OUD  CB   C  CH2    0  -0.549   1.7854  -0.7839   0.0164
 OUD  CG   C  C      0   0.407   3.1506  -0.0792  -0.0106
 OUD  OD1  O  OC    -1  -0.623   3.9257  -0.2837   0.9462
 OUD  OD2  O  O      0  -0.626   3.3855   0.6349  -1.0083
 OUD  CM   C  CH2    0  -0.233  -0.7095  -0.5853  -0.2022
 OUD  N2   N  NH1    0  -0.663  -1.8304   0.3037  -0.3562
 OUD  H1   H  HNH2   0   0.334  -0.2188   1.6694   0.9678
 OUD  H2   H  HNH2   0   0.325   0.6171   0.6272   1.8668
 OUD  HA   H  HCH1   0   0.198   0.7450   0.7461  -1.0375
 OUD  HB3  H  HCH2   0   0.194   1.6723  -1.3716   0.9341
 OUD  HB2  H  HCH2   0   0.218   1.7402  -1.4954  -0.8158
 OUD  HM3  H  HCH2   0   0.184  -0.6417  -1.3136  -1.0244
 OUD  HM2  H  HCH2   0   0.209  -0.8560  -1.1615   0.7125
 OUD  HN2  H  HNH1   0   0.341  -1.8348   0.8379  -1.2115
 OUD  O1   O  OC    -1  -0.666  -4.0358   0.7408  -0.2996

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   deloc   1.249  0.020  1.249
 OUD  CM   N2   single  1.439  0.020  1.439
 OUD  CM   CA   single  1.532  0.020  1.532
 OUD  N2   C    single  1.405  0.020  1.405
 OUD  CG   CB   single  1.537  0.020  1.537
 OUD  CG   OD1  deloc   1.248  0.020  1.248
 OUD  CB   CA   single  1.522  0.020  1.522
 OUD  C    O    deloc   1.249  0.020  1.249
 OUD  CA   N    single  1.457  0.020  1.457
 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  CM   HM3  single  0.970  0.020  1.090
 OUD  CM   HM2  single  0.970  0.020  1.090
 OUD  N2   HN2  single  0.890  0.020  1.040
 OUD  C    O1   deloc   1.252  0.020  1.252

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   105.01  3.000
 OUD  H2   N   CA   108.56  3.000
 OUD  H1   N   CA   107.98  3.000
 OUD  HA   CA  CM   107.96  3.000
 OUD  HA   CA  CB   107.69  3.000
 OUD  CM   CA  CB   110.67  3.000
 OUD  HA   CA  N    107.30  3.000
 OUD  CB   CA  N    109.80  3.000
 OUD  CM   CA  N    113.20  3.000
 OUD  O1   C   N2   115.58  3.000
 OUD  O1   C   O    126.78  3.000
 OUD  N2   C   O    117.61  3.000
 OUD  HB2  CB  HB3  106.47  3.000
 OUD  HB2  CB  CG   108.73  3.000
 OUD  HB3  CB  CG   110.63  3.000
 OUD  HB2  CB  CA   108.54  3.000
 OUD  HB3  CB  CA   109.18  3.000
 OUD  CG   CB  CA   113.05  3.000
 OUD  OD2  CG  OD1  126.09  3.000
 OUD  OD1  CG  CB   117.59  3.000
 OUD  OD2  CG  CB   116.31  3.000
 OUD  HM2  CM  HM3  106.56  3.000
 OUD  HM2  CM  N2   108.15  3.000
 OUD  HM3  CM  N2   112.14  3.000
 OUD  HM2  CM  CA   109.15  3.000
 OUD  HM3  CM  CA   108.90  3.000
 OUD  N2   CM  CA   111.77  3.000
 OUD  HN2  N2  CM   114.92  3.000
 OUD  HN2  N2  C    114.17  3.000
 OUD  CM   N2  C    123.56  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  Var_01  C    N2  CM  CA  -147.46  30.0  3
 OUD  Var_02  OD2  CG  CB  CA   -56.44  30.0  2
 OUD  Var_03  CM   N2  C   O     17.01  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-2  CB   0.020
 OUD  plan-2  CG   0.020
 OUD  plan-2  OD1  0.020
 OUD  plan-2  OD2  0.020

