# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:02:16 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: (3S)-3-hydroxy-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)C(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
 BHD  BHD  '(3S)-3-hydroxy-L-aspartic acid'  L-peptide  15  10  .  2016-04-22  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BHD
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
 BHD  N    N  NH2    0  -0.791  42.0097  33.5623  17.9939
 BHD  CA   C  CH1    0  -0.216  42.3015  33.6209  19.4296
 BHD  CB   C  CH1    0  -0.062  41.5389  32.4837  20.1320
 BHD  OB   O  OH1    0  -0.697  40.1609  32.5475  19.8476
 BHD  CG   C  C      0   0.384  41.7146  32.5200  21.6702
 BHD  OD1  O  O      0  -0.613  40.6805  32.8608  22.2957
 BHD  OD2  O  OC    -1  -0.581  42.8146  32.2160  22.1539
 BHD  C    C  C      0   0.393  43.8241  33.5703  19.6979
 BHD  O    O  O      0  -0.623  44.4295  32.5964  19.1962
 BHD  OXT  O  OC    -1  -0.619  44.3344  34.5161  20.3312
 BHD  H    H  HNH2   0   0.330  42.4037  34.3851  17.5511
 BHD  H2   H  HNH2   0   0.318  42.5415  32.7858  17.6143
 BHD  HA   H  HCH1   0   0.185  41.9026  34.5698  19.8065
 BHD  HB   H  HCH1   0   0.173  41.9472  31.5327  19.7597
 BHD  HOB  H  HOH1   0   0.417  39.7974  32.7733  20.7258

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
 BHD  N   CA   single  1.458  0.019  1.458
 BHD  N   H    single  0.860  0.020  0.860
 BHD  N   H2   single  0.890  0.020  1.040
 BHD  CA  CB   single  1.530  0.020  1.530
 BHD  CA  C    single  1.525  0.021  1.525
 BHD  CA  HA   single  0.970  0.020  0.970
 BHD  CB  OB   single  1.408  0.020  1.408
 BHD  CB  CG   single  1.549  0.020  1.549
 BHD  CB  HB   single  0.970  0.020  1.090
 BHD  OB  HOB  single  0.850  0.020  0.980
 BHD  CG  OD1  deloc   1.256  0.020  1.256
 BHD  CG  OD2  deloc   1.240  0.020  1.240
 BHD  C   O    deloc   1.231  0.020  1.231
 BHD  C   OXT  deloc   1.247  0.020  1.247

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
 BHD  H2   N   H    104.71  3.000
 BHD  H2   N   CA   107.01  3.000
 BHD  H    N   CA   114.00  3.000
 BHD  HA   CA  C    109.00  3.000
 BHD  HA   CA  CB   109.00  3.000
 BHD  C    CA  CB   110.10  1.900
 BHD  HA   CA  N    110.00  3.000
 BHD  C    CA  N    111.00  2.800
 BHD  CB   CA  N    110.50  1.700
 BHD  HB   CB  CG   108.32  3.000
 BHD  HB   CB  OB   109.51  3.000
 BHD  CG   CB  OB   108.09  3.000
 BHD  HB   CB  CA   107.49  3.000
 BHD  CG   CB  CA   112.32  3.000
 BHD  OB   CB  CA   111.06  3.000
 BHD  HOB  OB  CB   101.13  3.000
 BHD  OD2  CG  OD1  127.09  3.000
 BHD  OD2  CG  CB   118.85  3.000
 BHD  OD1  CG  CB   114.06  3.000
 BHD  OXT  C   O    126.55  3.000
 BHD  OXT  C   CA   117.77  3.000
 BHD  O    C   CA   120.80  1.700

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
 BHD  chir_01  CA  N   CB  C   negativ
 BHD  chir_02  CB  OB  CA  CG  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
 BHD  plan-1  CB   0.020
 BHD  plan-1  CG   0.020
 BHD  plan-1  OD1  0.020
 BHD  plan-1  OD2  0.020
 BHD  plan-2  CA   0.020
 BHD  plan-2  C    0.020
 BHD  plan-2  O    0.020
 BHD  plan-2  OXT  0.020

