# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:26:10 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)OCC(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
 ASB  ASB  '(2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid (non-preferred name)'  L-peptide  20  13  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ASB
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
 ASB  N     N  NH2    0  -0.784  13.4425  12.2061  37.7368
 ASB  CA    C  CH1    0  -0.211  13.1249  10.9972  37.0000
 ASB  C     C  C      0   0.412  14.1848  10.6727  35.9205
 ASB  O     O  O      0  -0.590  15.1711  11.4220  35.8185
 ASB  CB    C  CH2    0  -0.573  11.7325  11.0341  36.3408
 ASB  CG    C  C      0   0.590  11.2832   9.7385  35.7209
 ASB  OD1   O  O2     0  -0.448  11.3435   8.7396  36.5907
 ASB  OD2   O  O      0  -0.476  10.8334   9.6277  34.6037
 ASB  C2    C  CH2    0  -0.308  11.0230   7.4237  36.1533
 ASB  C1    C  C      0   0.369  11.5479   6.3763  37.1539
 ASB  O1    O  OC    -1  -0.590  12.3425   6.7493  38.0303
 ASB  O2    O  O      0  -0.616  11.1199   5.2258  36.9370
 ASB  OXT   O  OC    -1  -0.600  13.9312   9.6630  35.2289
 ASB  H     H  HNH2   0   0.332  12.6588  12.4668  38.3230
 ASB  H2    H  HNH2   0   0.326  13.5853  12.9724  37.0911
 ASB  HCA   H  HCH1   0   0.223  13.1283  10.1679  37.7161
 ASB  HB2   H  HCH2   0   0.255  10.9907  11.3060  37.1008
 ASB  HB3   H  HCH2   0   0.240  11.6998  11.8138  35.5768
 ASB  HC21  H  HCH2   0   0.222   9.9405   7.3212  36.0357
 ASB  HC22  H  HCH2   0   0.227  11.4702   7.2278  35.1735

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
 ASB  N    CA    single  1.458  0.019  1.458
 ASB  N    H     single  0.860  0.020  0.860
 ASB  N    H2    single  0.890  0.020  1.040
 ASB  CA   C     single  1.525  0.021  1.525
 ASB  CA   CB    single  1.530  0.020  1.530
 ASB  CA   HCA   single  0.970  0.020  1.090
 ASB  C    O     deloc   1.231  0.020  1.231
 ASB  C    OXT   deloc   1.250  0.020  1.250
 ASB  CB   CG    single  1.505  0.020  1.505
 ASB  CB   HB2   single  0.970  0.020  1.090
 ASB  CB   HB3   single  0.970  0.020  1.090
 ASB  CG   OD1   single  1.326  0.020  1.326
 ASB  CG   OD2   double  1.209  0.020  1.209
 ASB  OD1  C2    single  1.423  0.020  1.423
 ASB  C2   C1    single  1.541  0.020  1.541
 ASB  C2   HC21  single  0.970  0.020  1.090
 ASB  C2   HC22  single  0.970  0.020  1.090
 ASB  C1   O1    deloc   1.240  0.020  1.240
 ASB  C1   O2    deloc   1.246  0.020  1.246

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
 ASB  H2    N    H     106.47  3.000
 ASB  H2    N    CA    109.74  3.000
 ASB  H     N    CA    114.00  3.000
 ASB  HCA   CA   CB    107.49  3.000
 ASB  HCA   CA   C     107.16  3.000
 ASB  CB    CA   C     110.10  1.900
 ASB  HCA   CA   N     107.34  3.000
 ASB  CB    CA   N     110.50  1.700
 ASB  C     CA   N     111.00  2.800
 ASB  OXT   C    O     127.06  3.000
 ASB  OXT   C    CA    114.61  3.000
 ASB  O     C    CA    120.80  1.700
 ASB  HB3   CB   HB2   106.71  3.000
 ASB  HB3   CB   CG    108.51  3.000
 ASB  HB2   CB   CG    107.28  3.000
 ASB  HB3   CB   CA    110.08  3.000
 ASB  HB2   CB   CA    108.71  3.000
 ASB  CG    CB   CA    115.18  3.000
 ASB  OD2   CG   OD1   123.64  3.000
 ASB  OD2   CG   CB    124.78  3.000
 ASB  OD1   CG   CB    111.39  3.000
 ASB  C2    OD1  CG    119.00  3.000
 ASB  HC22  C2   HC21  106.94  3.000
 ASB  HC22  C2   C1    108.69  3.000
 ASB  HC21  C2   C1    110.08  3.000
 ASB  HC22  C2   OD1   110.40  3.000
 ASB  HC21  C2   OD1   110.03  3.000
 ASB  C1    C2   OD1   110.63  3.000
 ASB  O2    C1   O1    128.35  3.000
 ASB  O2    C1   C2    113.42  3.000
 ASB  O1    C1   C2    118.20  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
 ASB  Var_01  OD1  CG  CB   CA    54.03  30.0  3
 ASB  Var_02  C1   C2  OD1  CG   163.03  30.0  3
 ASB  Var_03  O1   C1  C2   OD1  -12.27  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
 ASB  chir_01  CA  N  C  CB  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
 ASB  plan-1  CA   0.020
 ASB  plan-1  C    0.020
 ASB  plan-1  O    0.020
 ASB  plan-1  OXT  0.020
 ASB  plan-2  C2   0.020
 ASB  plan-2  C1   0.020
 ASB  plan-2  O1   0.020
 ASB  plan-2  O2   0.020
 ASB  plan-3  CB   0.020
 ASB  plan-3  CG   0.020
 ASB  plan-3  OD1  0.020
 ASB  plan-3  OD2  0.020

