# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:03:38 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (2S)-3-amino-2-(hydroxymethyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[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
 BSE  BSE  '(2S)-3-amino-2-(hydroxymethyl)propanoic acid'  L-peptide  17  8  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BSE
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
 BSE  N    N  NH2   0  -0.786   0.1121  -3.3076  -1.0258
 BSE  CC   C  CH2   0  -0.285  -0.8288  -2.6056  -0.1795
 BSE  CA   C  CH1   0  -0.440  -0.2295  -1.8972   1.0571
 BSE  C    C  C     0   0.555  -1.3574  -1.3676   1.9058
 BSE  O    O  O     0  -0.450  -2.0527  -0.4310   1.5950
 BSE  CB   C  CH2   0  -0.144   0.6973  -0.7508   0.6682
 BSE  OG   O  OH1   0  -0.665   1.1892  -0.0527   1.7889
 BSE  OXT  O  OH1   0  -0.587  -1.5410  -2.0654   3.0203
 BSE  H    H  HNH2  0   0.347   0.6636  -3.9572  -0.4796
 BSE  H2   H  HNH2  0   0.348   0.7635  -2.6682  -1.4602
 BSE  HC1  H  HCH2  0   0.234  -1.3610  -1.8698  -0.7867
 BSE  HC2  H  HCH2  0   0.242  -1.5783  -3.3242   0.1610
 BSE  HA   H  HCH1  0   0.264   0.3371  -2.6379   1.6312
 BSE  HB2  H  HCH2  0   0.215   1.5151  -1.1416   0.0525
 BSE  HB3  H  HCH2  0   0.225   0.1533  -0.0275   0.0572
 BSE  HG   H  HOH1  0   0.450   1.7685  -0.6426   2.2813
 BSE  HXT  H  HOH1  0   0.478  -2.2971  -1.7080   3.5108

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
 BSE  N    CC   single  1.447  0.020  1.447
 BSE  N    H    single  0.860  0.020  0.860
 BSE  N    H2   single  0.890  0.020  1.040
 BSE  CC   CA   single  1.546  0.020  1.546
 BSE  CC   HC1  single  0.970  0.020  1.090
 BSE  CC   HC2  single  0.970  0.020  1.090
 BSE  CA   C    single  1.525  0.021  1.525
 BSE  CA   CB   single  1.530  0.020  1.530
 BSE  CA   HA   single  0.970  0.020  0.970
 BSE  C    O    double  1.231  0.020  1.231
 BSE  C    OXT  single  1.328  0.020  1.328
 BSE  CB   OG   single  1.409  0.020  1.409
 BSE  CB   HB2  single  0.970  0.020  1.090
 BSE  CB   HB3  single  0.970  0.020  1.090
 BSE  OG   HG   single  0.850  0.020  0.980
 BSE  OXT  HXT  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
 BSE  H2   N    H    106.66  3.000
 BSE  H2   N    CC   111.32  3.000
 BSE  H    N    CC   110.49  3.000
 BSE  HC2  CC   HC1  106.38  3.000
 BSE  HC2  CC   CA   108.54  3.000
 BSE  HC1  CC   CA   108.95  3.000
 BSE  HC2  CC   N    108.01  3.000
 BSE  HC1  CC   N    108.57  3.000
 BSE  CA   CC   N    115.98  3.000
 BSE  HA   CA   CB   109.00  3.000
 BSE  HA   CA   C    109.00  3.000
 BSE  CB   CA   C    110.10  1.900
 BSE  HA   CA   CC   108.06  3.000
 BSE  CB   CA   CC   112.10  3.000
 BSE  C    CA   CC   108.74  3.000
 BSE  OXT  C    O    122.97  3.000
 BSE  OXT  C    CA   113.04  3.000
 BSE  O    C    CA   120.80  1.700
 BSE  HB3  CB   HB2  107.07  3.000
 BSE  HB3  CB   OG   106.91  3.000
 BSE  HB2  CB   OG   111.29  3.000
 BSE  HB3  CB   CA   109.75  3.000
 BSE  HB2  CB   CA   109.20  3.000
 BSE  OG   CB   CA   112.45  3.000
 BSE  HG   OG   CB   108.26  3.000
 BSE  HXT  OXT  C    109.80  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
 BSE  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 BSE  Var_01    H    N    CC  CA   53.40  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
 BSE  chir_01  CA  CC  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
 BSE  plan-1  CA   0.020
 BSE  plan-1  C    0.020
 BSE  plan-1  O    0.020
 BSE  plan-1  OXT  0.020
 BSE  plan-1  HXT  0.020

