# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 20:38:35 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: (2S)-4-(beta-alanylamino)-2-aminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC(=O)NCC[C@H](N)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
 193  193  '(2S)-4-(beta-alanylamino)-2-aminobutanoic acid'  L-peptide  27  13  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_193
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
 193  N    N  NH2    0  -0.768  -2.9053  -0.5633  -0.5039
 193  CA   C  CH1    0  -0.177  -4.1135  -1.2696  -0.0496
 193  CB   C  CH2    0  -0.468  -5.0219  -1.5588  -1.2495
 193  CG   C  CH2    0  -0.301  -4.5238  -2.6793  -2.1617
 193  ND   N  NH1    0  -0.707  -3.1036  -2.5437  -2.3983
 193  CE   C  C      0   0.514  -2.3297  -3.5323  -2.8532
 193  OE   O  O      0  -0.399  -2.7660  -4.6054  -3.2641
 193  CZ   C  CH2    0  -0.569  -0.8474  -3.2179  -2.8368
 193  CT   C  CH2    0  -0.235   0.0171  -4.4345  -2.5457
 193  NH   N  NH2    0  -0.847   1.4143  -4.0353  -2.4437
 193  C    C  C      0   0.046  -3.8422  -2.5581   0.7035
 193  O    O  O      0  -0.310  -2.9430  -2.5310   1.5918
 193  OXT  O  OC    -1  -0.665  -2.1867  -1.3634   1.9166
 193  H    H  HNH2   0   0.344  -3.1475   0.3793  -0.7829
 193  HN2  H  HNH2   0   0.327  -2.3147  -0.5309   0.3307
 193  HA   H  HCH1   0   0.245  -4.7050  -0.6654   0.6685
 193  HB2  H  HCH2   0   0.267  -5.1509  -0.6330  -1.8186
 193  HB1  H  HCH2   0   0.214  -6.0163  -1.8424  -0.8952
 193  HG2  H  HCH2   0   0.255  -5.0851  -2.6521  -3.0985
 193  HG1  H  HCH2   0   0.260  -4.7276  -3.6459  -1.6937
 193  HD   H  HNH1   0   0.372  -2.6735  -1.7519  -1.9155
 193  HZ2  H  HCH2   0   0.223  -0.5634  -2.7995  -3.8071
 193  HZ1  H  HCH2   0   0.268  -0.6429  -2.4361  -2.0996
 193  HT2  H  HCH2   0   0.234  -0.0866  -5.1507  -3.3645
 193  HT1  H  HCH2   0   0.152  -0.3561  -4.9355  -1.6407
 193  HH   H  HNH2   0   0.363   1.5205  -3.4443  -1.6272
 193  HH2  H  HNH2   0   0.362   1.9768  -4.8583  -2.2657

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
 193  N   CA   single  1.458  0.019  1.458
 193  N   H    single  0.860  0.020  0.860
 193  N   HN2  single  0.890  0.020  1.040
 193  CA  CB   single  1.521  0.033  1.521
 193  CA  C    single  1.525  0.021  1.525
 193  CA  HA   single  0.970  0.020  0.970
 193  CB  CG   single  1.528  0.020  1.528
 193  CB  HB2  single  0.970  0.020  1.090
 193  CB  HB1  single  0.970  0.020  1.090
 193  CG  ND   single  1.446  0.020  1.446
 193  CG  HG2  single  0.970  0.020  1.090
 193  CG  HG1  single  0.970  0.020  1.090
 193  ND  CE   single  1.335  0.020  1.335
 193  ND  HD   single  0.890  0.020  1.040
 193  CE  OE   double  1.229  0.020  1.229
 193  CE  CZ   single  1.515  0.020  1.515
 193  CZ  CT   single  1.521  0.020  1.521
 193  CZ  HZ2  single  0.970  0.020  1.090
 193  CZ  HZ1  single  0.970  0.020  1.090
 193  CT  NH   single  1.457  0.020  1.457
 193  CT  HT2  single  0.970  0.020  1.090
 193  CT  HT1  single  0.970  0.020  1.090
 193  NH  HH   single  0.890  0.020  1.040
 193  NH  HH2  single  0.890  0.020  1.040
 193  C   O    deloc   1.231  0.020  1.231
 193  C   OXT  deloc   2.375  0.020  2.375

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
 193  HN2  N   H    109.48  3.000
 193  HN2  N   CA   103.73  3.000
 193  H    N   CA   114.00  3.000
 193  HA   CA  C    110.00  3.000
 193  HA   CA  CB   109.00  3.000
 193  C    CA  CB   110.50  1.500
 193  HA   CA  N    110.00  3.000
 193  C    CA  N    111.00  2.800
 193  CB   CA  N    110.40  1.500
 193  HB1  CB  HB2  106.31  3.000
 193  HB1  CB  CG   107.44  3.000
 193  HB2  CB  CG   110.38  3.000
 193  HB1  CB  CA   109.54  3.000
 193  HB2  CB  CA   108.51  3.000
 193  CG   CB  CA   114.36  3.000
 193  HG1  CG  HG2  107.06  3.000
 193  HG1  CG  ND   109.64  3.000
 193  HG2  CG  ND   111.22  3.000
 193  HG1  CG  CB   109.39  3.000
 193  HG2  CG  CB   109.03  3.000
 193  ND   CG  CB   110.42  3.000
 193  HD   ND  CE   119.37  3.000
 193  HD   ND  CG   114.11  3.000
 193  CE   ND  CG   123.74  3.000
 193  CZ   CE  OE   122.14  3.000
 193  CZ   CE  ND   114.18  3.000
 193  OE   CE  ND   123.68  3.000
 193  HZ1  CZ  HZ2  106.01  3.000
 193  HZ1  CZ  CT   109.67  3.000
 193  HZ2  CZ  CT   109.15  3.000
 193  HZ1  CZ  CE   109.79  3.000
 193  HZ2  CZ  CE   108.88  3.000
 193  CT   CZ  CE   113.09  3.000
 193  HT1  CT  HT2  106.61  3.000
 193  HT1  CT  NH   113.13  3.000
 193  HT2  CT  NH   108.85  3.000
 193  HT1  CT  CZ   109.21  3.000
 193  HT2  CT  CZ   109.09  3.000
 193  NH   CT  CZ   109.84  3.000
 193  HH2  NH  HH   105.91  3.000
 193  HH2  NH  CT   108.80  3.000
 193  HH   NH  CT   108.47  3.000
 193  OXT  C   O     30.06  3.000
 193  OXT  C   CA   120.80  1.700
 193  O    C   CA   120.80  1.700

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
 193  CONST_01  OE  CE  ND  CG     0.00   0.0  0
 193  CONST_02  CZ  CE  ND  CG   180.00   0.0  0
 193  CONST_03  HD  ND  CE  OE   180.00   0.0  0
 193  Var_01    ND  CG  CB  CA   -43.85  30.0  3
 193  Var_02    CE  ND  CG  CB   162.01  30.0  3
 193  Var_03    CT  CZ  CE  ND   146.03  30.0  3
 193  Var_04    NH  CT  CZ  CE  -175.61  30.0  3
 193  Var_05    HH  NH  CT  CZ    66.18  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
 193  chir_01  CA  N  CB  C  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
 193  plan-1  CG   0.020
 193  plan-1  ND   0.020
 193  plan-1  CE   0.020
 193  plan-1  OE   0.020
 193  plan-1  CZ   0.020
 193  plan-1  HD   0.020
 193  plan-2  CA   0.020
 193  plan-2  C    0.020
 193  plan-2  O    0.020
 193  plan-2  OXT  0.020

