# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 05:49:43 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: O-acetyl-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC[C@H](N)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
 OAS  OAS  'O-acetyl-L-serine        '  L-peptide  18  10  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_OAS
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
 OAS  N     N  NH2    0  -0.812  30.9830  33.3194  195.3728
 OAS  CA    C  CH1    0  -0.215  31.4523  34.6911  195.5568
 OAS  CB    C  CH2    0  -0.161  30.2498  35.4755  196.0593
 OAS  OG    O  O2     0  -0.454  30.6271  36.8526  196.1698
 OAS  C     C  C      0   0.384  32.6035  34.7536  196.5961
 OAS  O     O  O      0  -0.600  33.5872  35.4567  196.2976
 OAS  C2A   C  CH3    0  -0.768  30.2453  39.1229  196.5923
 OAS  C1A   C  C      0   0.561  29.7227  37.7164  196.6119
 OAS  OAC   O  O      0  -0.453  28.6143  37.3973  196.9648
 OAS  OXT   O  OC    -1  -0.604  32.4297  34.1048  197.6454
 OAS  H2    H  HNH2   0   0.344  31.7720  32.6902  195.3051
 OAS  H     H  HNH2   0   0.339  30.4961  33.2485  194.4880
 OAS  HA    H  HCH1   0   0.192  31.7956  35.1489  194.6190
 OAS  HB2   H  HCH2   0   0.229  29.4085  35.3793  195.3660
 OAS  HB3   H  HCH2   0   0.222  29.9368  35.0845  197.0299
 OAS  HC21  H  HCH3   0   0.259  29.5788  39.7836  197.1395
 OAS  HC22  H  HCH3   0   0.265  31.2467  39.1825  197.0167
 OAS  HC23  H  HCH3   0   0.272  30.3118  39.4740  195.5608

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
 OAS  N    CA    single  1.458  0.019  1.458
 OAS  N    H2    single  0.890  0.020  1.040
 OAS  N    H     single  0.860  0.020  0.860
 OAS  CA   CB    single  1.530  0.020  1.530
 OAS  CA   C     single  1.525  0.021  1.525
 OAS  CA   HA    single  0.970  0.020  0.970
 OAS  CB   OG    single  1.432  0.020  1.432
 OAS  CB   HB2   single  0.970  0.020  1.090
 OAS  CB   HB3   single  0.970  0.020  1.090
 OAS  OG   C1A   single  1.326  0.020  1.326
 OAS  C    O     deloc   1.231  0.020  1.231
 OAS  C    OXT   deloc   1.246  0.020  1.246
 OAS  C2A  C1A   single  1.501  0.020  1.501
 OAS  C2A  HC21  single  0.970  0.020  1.090
 OAS  C2A  HC22  single  0.970  0.020  1.090
 OAS  C2A  HC23  single  0.970  0.020  1.090
 OAS  C1A  OAC   double  1.206  0.020  1.206

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
 OAS  H     N    H2    105.85  3.000
 OAS  H     N    CA    114.00  3.000
 OAS  H2    N    CA    109.99  3.000
 OAS  HA    CA   C     109.00  3.000
 OAS  HA    CA   CB    109.00  3.000
 OAS  C     CA   CB    110.10  1.900
 OAS  HA    CA   N     110.00  3.000
 OAS  C     CA   N     111.00  2.800
 OAS  CB    CA   N     110.50  1.700
 OAS  HB3   CB   HB2   108.13  3.000
 OAS  HB3   CB   OG    110.56  3.000
 OAS  HB2   CB   OG    109.63  3.000
 OAS  HB3   CB   CA    109.60  3.000
 OAS  HB2   CB   CA    110.67  3.000
 OAS  OG    CB   CA    108.25  3.000
 OAS  C1A   OG   CB    118.18  3.000
 OAS  OXT   C    O     127.31  3.000
 OAS  OXT   C    CA    116.07  3.000
 OAS  O     C    CA    120.80  1.700
 OAS  HC23  C2A  HC22  107.13  3.000
 OAS  HC23  C2A  HC21  108.52  3.000
 OAS  HC22  C2A  HC21  109.54  3.000
 OAS  HC23  C2A  C1A   109.57  3.000
 OAS  HC22  C2A  C1A   111.49  3.000
 OAS  HC21  C2A  C1A   110.48  3.000
 OAS  OAC   C1A  C2A   124.88  3.000
 OAS  OAC   C1A  OG    123.48  3.000
 OAS  C2A   C1A  OG    111.63  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
 OAS  Var_01  C2A   C1A  OG   CB   -176.62  30.0  3
 OAS  Var_02  HC21  C2A  C1A  OG   -168.47  30.0  3
 OAS  Var_03  HB2   CB   OG   C1A    60.06  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
 OAS  chir_01  CA  N  CB  C  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
 OAS  plan-1  CA   0.020
 OAS  plan-1  C    0.020
 OAS  plan-1  O    0.020
 OAS  plan-1  OXT  0.020
 OAS  plan-2  OG   0.020
 OAS  plan-2  C2A  0.020
 OAS  plan-2  C1A  0.020
 OAS  plan-2  OAC  0.020

