# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:35:12 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: (3R)-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
 BH2  BH2  '(3R)-3-hydroxy-L-aspartic acid'  L-peptide  15  10  .  2012-08-28  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BH2
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
 BH2  C    C  C      0   0.406  -2.7939  -0.1060  2.7427
 BH2  N    N  NH2    0  -0.818  -0.3917  -0.0349  2.1330
 BH2  O    O  O      0  -0.602  -3.7415   0.3743  3.3944
 BH2  CA   C  CH1    0  -0.222  -1.3773   0.3829  3.1264
 BH2  CB   C  CH1    0  -0.065  -1.3149   1.8995  3.3020
 BH2  OB   O  OH1    0  -0.700  -1.8255   2.5759  2.1792
 BH2  CG   C  C      0   0.394  -2.0105   2.4261  4.5761
 BH2  OD1  O  OC    -1  -0.601  -1.6956   1.9236  5.6675
 BH2  OD2  O  O      0  -0.620  -2.7965   3.3852  4.3828
 BH2  HA   H  HCH1   0   0.191  -1.1653  -0.0542  4.1154
 BH2  HB   H  HCH1   0   0.178  -0.2464   2.1533  3.4259
 BH2  H1N  H  HNH2   0   0.328  -0.6319  -0.9673  1.8236
 BH2  HOB  H  HOH1   0   0.416  -2.4767   3.1696  2.6004
 BH2  OXT  O  OC    -1  -0.608  -2.8731  -0.9744  1.8497
 BH2  HN   H  HNH2   0   0.323   0.5205  -0.0946  2.5675

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
 BH2  C    O    deloc   1.231  0.020  1.231
 BH2  C    CA   single  1.525  0.021  1.525
 BH2  C    OXT  deloc   1.248  0.020  1.248
 BH2  N    CA   single  1.458  0.019  1.458
 BH2  N    HN   single  0.890  0.020  1.040
 BH2  CA   CB   single  1.530  0.020  1.530
 BH2  CA   HA   single  0.970  0.020  0.970
 BH2  CB   HB   single  0.970  0.020  1.090
 BH2  CB   CG   single  1.544  0.020  1.544
 BH2  OB   CB   single  1.407  0.020  1.407
 BH2  CG   OD2  deloc   1.255  0.020  1.255
 BH2  CG   OD1  deloc   1.242  0.020  1.242
 BH2  H1N  N    single  0.890  0.020  1.040
 BH2  HOB  OB   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
 BH2  OXT  C   CA   117.09  3.000
 BH2  OXT  C   O    126.44  3.000
 BH2  CA   C   O    120.80  1.700
 BH2  HN   N   H1N  106.92  3.000
 BH2  H1N  N   CA   108.15  3.000
 BH2  HN   N   CA   109.46  3.000
 BH2  HA   CA  CB   109.00  3.000
 BH2  HA   CA  N    110.00  3.000
 BH2  CB   CA  N    110.50  1.700
 BH2  HA   CA  C    109.00  3.000
 BH2  CB   CA  C    110.10  1.900
 BH2  N    CA  C    111.00  2.800
 BH2  HB   CB  CG   105.35  3.000
 BH2  CG   CB  OB   109.33  3.000
 BH2  HB   CB  OB   109.27  3.000
 BH2  OB   CB  CA   111.76  3.000
 BH2  CG   CB  CA   114.51  3.000
 BH2  HB   CB  CA   106.28  3.000
 BH2  HOB  OB  CB   100.96  3.000
 BH2  OD2  CG  OD1  127.11  3.000
 BH2  OD1  CG  CB   118.22  3.000
 BH2  OD2  CG  CB   114.56  3.000

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
 BH2  chir_01  CA  C   N   CB  negativ
 BH2  chir_02  CB  OB  CA  CG  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
 BH2  plan-1  C    0.020
 BH2  plan-1  O    0.020
 BH2  plan-1  CA   0.020
 BH2  plan-1  OXT  0.020
 BH2  plan-2  CB   0.020
 BH2  plan-2  CG   0.020
 BH2  plan-2  OD1  0.020
 BH2  plan-2  OD2  0.020

