# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:59:56 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: O-(bromoacetyl)-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](COC(=O)CBr)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
 0AH  0AH  'O-(bromoacetyl)-L-serine '  L-peptide  18  11  .  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_0AH
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
 0AH  N     N   NH2    0  -0.784  30.8865  34.1499  204.9353
 0AH  CA    C   CH1    0  -0.264  31.4597  35.2485  205.6924
 0AH  C     C   C      0   0.387  32.9303  35.0580  206.1735
 0AH  O     O   O      0  -0.607  33.4256  36.0306  206.7783
 0AH  CB    C   CH2    0  -0.188  30.6051  35.5440  206.9192
 0AH  C1    C   C      0   0.611  28.8442  36.9207  206.1371
 0AH  O1    O   O      0  -0.445  29.5543  37.8847  205.9961
 0AH  O2    O   O2     0  -0.433  29.2175  35.7528  206.5946
 0AH  C2    C   CH2    0  -0.634  27.3893  37.0020  205.7334
 0AH  BR2   BR  BR     0  -0.096  26.2544  35.5545  206.3612
 0AH  OXT   O   OC    -1  -0.589  33.4749  33.9691  205.9210
 0AH  HN1   H   HNH2   0   0.339  31.3661  34.0896  204.0459
 0AH  HN2   H   HNH2   0   0.326  31.1203  33.2829  205.4065
 0AH  HA    H   HCH1   0   0.235  31.4484  36.1362  205.0519
 0AH  HBC1  H   HCH2   0   0.244  30.5914  34.6826  207.5887
 0AH  HBC2  H   HCH2   0   0.244  30.9960  36.3998  207.4664
 0AH  H2C1  H   HCH2   0   0.324  26.9735  37.9397  206.0998
 0AH  H2C2  H   HCH2   0   0.329  27.3359  37.0152  204.6429

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
 0AH  N   CA    single  1.458  0.019  1.458
 0AH  N   HN1   single  0.890  0.020  1.040
 0AH  N   HN2   single  0.890  0.020  1.040
 0AH  CA  C     single  1.525  0.021  1.525
 0AH  CA  CB    single  1.530  0.020  1.530
 0AH  CA  HA    single  0.970  0.020  0.970
 0AH  C   O     deloc   1.231  0.020  1.231
 0AH  C   OXT   deloc   1.243  0.020  1.243
 0AH  CB  O2    single  1.440  0.020  1.440
 0AH  CB  HBC1  single  0.970  0.020  1.090
 0AH  CB  HBC2  single  0.970  0.020  1.090
 0AH  C1  O1    double  1.206  0.020  1.206
 0AH  C1  O2    single  1.309  0.020  1.309
 0AH  C1  C2    single  1.512  0.020  1.512
 0AH  C2  BR2   single  1.944  0.020  1.944
 0AH  C2  H2C1  single  0.970  0.020  1.090
 0AH  C2  H2C2  single  0.970  0.020  1.090

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
 0AH  HN2   N   HN1   104.36  3.000
 0AH  HN2   N   CA    108.28  3.000
 0AH  HN1   N   CA    108.43  3.000
 0AH  HA    CA  CB    109.00  3.000
 0AH  HA    CA  C     109.00  3.000
 0AH  CB    CA  C     110.10  1.900
 0AH  HA    CA  N     110.00  3.000
 0AH  CB    CA  N     110.50  1.700
 0AH  C     CA  N     111.00  2.800
 0AH  OXT   C   O     127.39  3.000
 0AH  OXT   C   CA    117.23  3.000
 0AH  O     C   CA    120.80  1.700
 0AH  HBC2  CB  HBC1  108.46  3.000
 0AH  HBC2  CB  O2    110.20  3.000
 0AH  HBC1  CB  O2    103.92  3.000
 0AH  HBC2  CB  CA    110.84  3.000
 0AH  HBC1  CB  CA    110.36  3.000
 0AH  O2    CB  CA    112.76  3.000
 0AH  C2    C1  O2    114.57  3.000
 0AH  C2    C1  O1    119.51  3.000
 0AH  O2    C1  O1    125.90  3.000
 0AH  C1    O2  CB    118.88  3.000
 0AH  H2C2  C2  H2C1  107.87  3.000
 0AH  H2C2  C2  BR2   107.64  3.000
 0AH  H2C1  C2  BR2   108.03  3.000
 0AH  H2C2  C2  C1    108.33  3.000
 0AH  H2C1  C2  C1    108.89  3.000
 0AH  BR2   C2  C1    115.82  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
 0AH  Var_01  O1    C1  O2  CB    -2.71  30.0  1
 0AH  Var_02  BR2   C2  C1  O1  -166.80  30.0  3
 0AH  Var_03  HBC1  CB  O2  C1   160.12  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
 0AH  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
 0AH  plan-1  CA   0.020
 0AH  plan-1  C    0.020
 0AH  plan-1  O    0.020
 0AH  plan-1  OXT  0.020
 0AH  plan-2  C1   0.020
 0AH  plan-2  O1   0.020
 0AH  plan-2  O2   0.020
 0AH  plan-2  C2   0.020

