# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:10:37 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  16  8  .  2022-03-15  2022-07-24
;
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  -0.798   0.3441  -3.1030  -0.9782
 BSE  CC   C  CH2    0  -0.275  -0.7042  -2.6100  -0.0926
 BSE  CA   C  CH1    0  -0.408  -0.1295  -1.8439   1.0982
 BSE  C    C  C      0   0.412  -1.2701  -1.4357   2.0520
 BSE  O    O  O      0  -0.619  -2.0958  -0.6136   1.6030
 BSE  CB   C  CH2    0  -0.133   0.6506  -0.6220   0.6367
 BSE  OG   O  OH1    0  -0.676   1.1488   0.1506   1.7130
 BSE  OXT  O  OC    -1  -0.616  -1.2962  -1.9644   3.1817
 BSE  H    H  HNH2   0   0.344  -0.0808  -3.6043  -1.7481
 BSE  H2   H  HNH2   0   0.335   0.9009  -3.7900  -0.4837
 BSE  HC1  H  HCH2   0   0.209  -1.3463  -1.9367  -0.6660
 BSE  HC2  H  HCH2   0   0.196  -1.3548  -3.4118   0.2869
 BSE  HA   H  HCH1   0   0.199   0.5541  -2.5149   1.6363
 BSE  HB2  H  HCH2   0   0.194   1.4587  -0.9278  -0.0372
 BSE  HB3  H  HCH2   0   0.198  -0.0134   0.0329   0.0675
 BSE  HG   H  HOH1   0   0.440   1.7096  -0.4186   2.2485

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  1.458  0.020  1.458
 BSE  N   H    single  0.860  0.020  0.860
 BSE  N   H2   single  0.890  0.020  1.040
 BSE  CC  CA   single  1.528  0.020  1.528
 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    deloc   1.231  0.020  1.231
 BSE  C   OXT  deloc   1.248  0.020  1.248
 BSE  CB  OG   single  1.416  0.020  1.416
 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

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    105.43  3.000
 BSE  H2   N   CC   109.15  3.000
 BSE  H    N   CC   109.12  3.000
 BSE  HC2  CC  HC1  106.41  3.000
 BSE  HC2  CC  CA   108.60  3.000
 BSE  HC1  CC  CA   108.72  3.000
 BSE  HC2  CC  N    112.85  3.000
 BSE  HC1  CC  N    108.18  3.000
 BSE  CA   CC  N    111.86  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   108.03  3.000
 BSE  CB   CA  CC   111.05  3.000
 BSE  C    CA  CC   109.67  3.000
 BSE  OXT  C   O    126.21  3.000
 BSE  OXT  C   CA   117.61  3.000
 BSE  O    C   CA   120.80  1.700
 BSE  HB3  CB  HB2  107.16  3.000
 BSE  HB3  CB  OG   106.43  3.000
 BSE  HB2  CB  OG   111.13  3.000
 BSE  HB3  CB  CA   109.14  3.000
 BSE  HB2  CB  CA   109.91  3.000
 BSE  OG   CB  CA   112.84  3.000
 BSE  HG   OG  CB   107.79  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  Var_01  H  N  CC  CA  179.84  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

