# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:36:33 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)OC=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
 A0A  A0A  '(2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)'  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0A
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
 A0A  N     N  NH2   0  -0.781  -1.4875   1.7767   0.2173
 A0A  CA    C  CH1   0  -0.222  -1.4124   0.4291  -0.2895
 A0A  C     C  C     0   0.551  -2.6893  -0.3137   0.0648
 A0A  O     O  O     0  -0.429  -3.4817   0.0473   0.8948
 A0A  CB    C  CH2   0  -0.612  -0.2167  -0.3978   0.2131
 A0A  CG    C  C     0   0.628   1.0923   0.1314  -0.2842
 A0A  OD1   O  O     0  -0.392   1.2548   0.9615  -1.1279
 A0A  OD2   O  O2    0  -0.445   2.1270  -0.4970   0.3515
 A0A  CM1   C  C1    0   0.306   3.4156  -0.2140   0.0274
 A0A  OM2   O  O     0  -0.363   4.2944  -0.7738   0.6024
 A0A  OXT   O  OH1   0  -0.592  -2.8172  -1.4311  -0.6395
 A0A  HN1   H  HNH2  0   0.350  -1.3978   1.7908   1.2255
 A0A  HN2   H  HNH2  0   0.360  -0.7277   2.3293  -0.1547
 A0A  HA    H  HCH1  0   0.291  -1.3632   0.4783  -1.3806
 A0A  HBC1  H  HCH2  0   0.316  -0.2805  -1.4421  -0.1089
 A0A  HBC2  H  HCH2  0   0.304  -0.2067  -0.4171   1.3079
 A0A  HM1   H  H     0   0.245   3.5486   0.5325  -0.7606
 A0A  HOT   H  HOH1  0   0.485  -3.6154  -1.9081  -0.3659

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
 A0A  OD2  CG    single  1.367  0.020  1.367
 A0A  OD2  CM1   single  1.359  0.020  1.359
 A0A  CG   OD1   double  1.195  0.020  1.195
 A0A  CG   CB    single  1.497  0.020  1.497
 A0A  CB   CA    single  1.538  0.020  1.538
 A0A  CA   N     single  1.442  0.020  1.442
 A0A  CA   C     single  1.519  0.020  1.519
 A0A  C    O     double  1.203  0.020  1.203
 A0A  C    OXT   single  1.327  0.020  1.327
 A0A  OM2  CM1   double  1.190  0.020  1.190
 A0A  CM1  HM1   single  0.930  0.020  1.080
 A0A  CB   HBC1  single  0.970  0.020  1.090
 A0A  CB   HBC2  single  0.970  0.020  1.090
 A0A  CA   HA    single  0.970  0.020  1.090
 A0A  N    HN1   single  0.890  0.020  1.040
 A0A  N    HN2   single  0.890  0.020  1.040
 A0A  OXT  HOT   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
 A0A  HN2   N    HN1   107.00  3.000
 A0A  HN2   N    CA    110.03  3.000
 A0A  HN1   N    CA    111.01  3.000
 A0A  HA    CA   CB    108.38  3.000
 A0A  HA    CA   C     107.01  3.000
 A0A  CB    CA   C     108.32  3.000
 A0A  HA    CA   N     108.12  3.000
 A0A  C     CA   N     109.35  3.000
 A0A  CB    CA   N     115.35  3.000
 A0A  OXT   C    O     123.74  3.000
 A0A  OXT   C    CA    111.65  3.000
 A0A  O     C    CA    124.60  3.000
 A0A  HBC2  CB   HBC1  106.13  3.000
 A0A  HBC2  CB   CG    109.29  3.000
 A0A  HBC1  CB   CG    106.89  3.000
 A0A  HBC2  CB   CA    110.07  3.000
 A0A  HBC1  CB   CA    111.80  3.000
 A0A  CG    CB   CA    112.41  3.000
 A0A  OD2   CG   OD1   123.01  3.000
 A0A  OD1   CG   CB    126.81  3.000
 A0A  OD2   CG   CB    110.17  3.000
 A0A  CM1   OD2  CG    120.74  3.000
 A0A  HM1   CM1  OM2   125.41  3.000
 A0A  HM1   CM1  OD2   115.43  3.000
 A0A  OM2   CM1  OD2   119.16  3.000
 A0A  HOT   OXT  C     110.12  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
 A0A  CONST_01  HOT  OXT  C    CA  180.00   0.0  0
 A0A  Var_01    OD2  CG   CB   CA  170.45  30.0  2
 A0A  Var_02    OM2  CM1  OD2  CG  179.70  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
 A0A  chir_01  CA  CB  N  C  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
 A0A  plan-1  CA   0.020
 A0A  plan-1  C    0.020
 A0A  plan-1  O    0.020
 A0A  plan-1  OXT  0.020
 A0A  plan-1  HOT  0.020
 A0A  plan-2  CB   0.020
 A0A  plan-2  CG   0.020
 A0A  plan-2  OD1  0.020
 A0A  plan-2  OD2  0.020
 A0A  plan-3  OD2  0.020
 A0A  plan-3  CM1  0.020
 A0A  plan-3  OM2  0.020
 A0A  plan-3  HM1  0.020

