# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:05:33 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: N-acetyl-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CO)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
 SAC  SAC  'N-acetyl-L-serine        '  L-peptide  18  10  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAC
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
 SAC  C1A   C  C      0   0.485  28.6823  -20.4264  52.2390
 SAC  C2A   C  CH3    0  -0.801  27.3962  -20.7006  52.9786
 SAC  OAC   O  O      0  -0.507  29.5104  -19.6285  52.6653
 SAC  N     N  NH1    0  -0.584  28.8631  -21.0752  51.0741
 SAC  CA    C  CH1    0  -0.243  28.1026  -22.2078  50.5981
 SAC  C     C  C      0   0.409  28.4556  -23.5459  51.3184
 SAC  O     O  O      0  -0.586  29.3021  -23.4987  52.2250
 SAC  OXT   O  OC    -1  -0.600  27.8328  -24.5428  50.9048
 SAC  CB    C  CH2    0  -0.153  28.2940  -22.3539  49.0961
 SAC  OG    O  OH1    0  -0.667  27.8893  -21.1654  48.4520
 SAC  H2A1  H  HCH3   0   0.257  26.5216  -20.5598  52.3424
 SAC  H2A2  H  HCH3   0   0.261  27.3736  -21.7301  53.3379
 SAC  H2A3  H  HCH3   0   0.258  27.3158  -20.0324  53.8319
 SAC  H     H  HNH1   0   0.372  29.7752  -20.9431  50.6594
 SAC  HA    H  HCH1   0   0.247  27.0394  -22.0138  50.7728
 SAC  HB2   H  HCH2   0   0.193  29.3499  -22.5803  48.8860
 SAC  HB3   H  HCH2   0   0.209  27.7088  -23.2156  48.7639
 SAC  HG    H  HOH1   0   0.450  28.0915  -21.2534  47.5163

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
 SAC  C1A  C2A   single  1.509  0.020  1.509
 SAC  C1A  OAC   double  1.226  0.020  1.226
 SAC  C1A  N     single  1.346  0.020  1.346
 SAC  C2A  H2A1  single  0.970  0.020  1.090
 SAC  C2A  H2A2  single  0.970  0.020  1.090
 SAC  C2A  H2A3  single  0.970  0.020  1.090
 SAC  N    CA    single  1.458  0.019  1.458
 SAC  N    H     single  0.860  0.020  0.860
 SAC  CA   C     single  1.525  0.021  1.525
 SAC  CA   CB    single  1.530  0.020  1.530
 SAC  CA   HA    single  0.970  0.020  0.970
 SAC  C    O     deloc   1.231  0.020  1.231
 SAC  C    OXT   deloc   1.246  0.020  1.246
 SAC  CB   OG    single  1.411  0.020  1.411
 SAC  CB   HB2   single  0.970  0.020  1.090
 SAC  CB   HB3   single  0.970  0.020  1.090
 SAC  OG   HG    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
 SAC  N     C1A  OAC   121.59  3.000
 SAC  N     C1A  C2A   116.83  3.000
 SAC  OAC   C1A  C2A   121.57  3.000
 SAC  H2A3  C2A  H2A2  108.67  3.000
 SAC  H2A3  C2A  H2A1  108.62  3.000
 SAC  H2A2  C2A  H2A1  107.30  3.000
 SAC  H2A3  C2A  C1A   109.65  3.000
 SAC  H2A2  C2A  C1A   110.53  3.000
 SAC  H2A1  C2A  C1A   111.98  3.000
 SAC  H     N    CA    114.00  3.000
 SAC  H     N    C1A   114.43  3.000
 SAC  CA    N    C1A   126.33  3.000
 SAC  HA    CA   CB    109.00  3.000
 SAC  HA    CA   C     109.00  3.000
 SAC  CB    CA   C     110.10  1.900
 SAC  HA    CA   N     110.00  3.000
 SAC  CB    CA   N     110.50  1.700
 SAC  C     CA   N     111.00  2.800
 SAC  OXT   C    O     127.86  3.000
 SAC  OXT   C    CA    114.82  3.000
 SAC  O     C    CA    120.80  1.700
 SAC  HB3   CB   HB2   107.07  3.000
 SAC  HB3   CB   OG    111.81  3.000
 SAC  HB2   CB   OG    111.19  3.000
 SAC  HB3   CB   CA    107.96  3.000
 SAC  HB2   CB   CA    109.22  3.000
 SAC  OG    CB   CA    109.50  3.000
 SAC  HG    OG   CB    107.87  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
 SAC  CONST_01  CA    N    C1A  C2A    0.00   0.0  0
 SAC  CONST_02  CA    N    C1A  OAC  180.00   0.0  0
 SAC  CONST_03  H     N    C1A  C2A  180.00   0.0  0
 SAC  Var_01    H2A1  C2A  C1A  OAC  126.00  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
 SAC  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
 SAC  plan-1  C1A  0.020
 SAC  plan-1  C2A  0.020
 SAC  plan-1  OAC  0.020
 SAC  plan-1  N    0.020
 SAC  plan-1  CA   0.020
 SAC  plan-1  H    0.020
 SAC  plan-2  CA   0.020
 SAC  plan-2  C    0.020
 SAC  plan-2  O    0.020
 SAC  plan-2  OXT  0.020

