# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:46:55 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](CC(N)=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
 B2N  B2N  '(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid'  L-peptide  20  10  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B2N
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
 B2N  OE1  O  O     0  -0.494   2.1636   0.5319   1.5219
 B2N  CD   C  C     0   0.529   2.0161   0.6253   0.3116
 B2N  NE2  N  NH2   0  -0.800   2.9832   0.3354  -0.5681
 B2N  CG   C  CH2   0  -0.582   0.7208   1.1308  -0.2933
 B2N  CB   C  CH2   0  -0.273  -1.7802   1.2586  -0.0269
 B2N  N    N  NH2   0  -0.806  -2.9617   0.6743   0.5862
 B2N  CA   C  CH1   0  -0.367  -0.5302   0.4390   0.2688
 B2N  C    C  C     0   0.562  -0.6225  -0.9520  -0.3143
 B2N  O    O  O     0  -0.441  -1.3996  -1.2922  -1.1729
 B2N  H1   H  HNH2  0   0.400   3.8876   0.0270  -0.2496
 B2N  H2   H  HNH2  0   0.408   2.8427   0.4095  -1.5604
 B2N  H3   H  HCH2  0   0.290   0.6551   2.1944  -0.0459
 B2N  H4   H  HCH2  0   0.266   0.7336   1.0718  -1.3836
 B2N  H5   H  HCH2  0   0.204  -1.8707   1.4159  -1.1098
 B2N  H6   H  HCH2  0   0.238  -1.6253   2.2462   0.4123
 B2N  H7   H  HNH2  0   0.352  -3.7040   1.3611   0.5982
 B2N  H8   H  HNH2  0   0.344  -3.3044  -0.0853   0.0131
 B2N  H10  H  HCH1  0   0.279  -0.4223   0.3557   1.3538
 B2N  O1   O  OH1   0  -0.588   0.2911  -1.7687   0.1956
 B2N  H9   H  HOH1  0   0.480   0.2428  -2.6347  -0.2373

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
 B2N  N    CB   single  1.454  0.020  1.454
 B2N  CB   CA   single  1.521  0.033  1.521
 B2N  CA   C    single  1.525  0.021  1.525
 B2N  CA   CG   single  1.536  0.020  1.536
 B2N  C    O    double  1.231  0.020  1.231
 B2N  CG   CD   single  1.516  0.020  1.516
 B2N  NE2  CD   single  1.339  0.020  1.339
 B2N  CD   OE1  double  1.223  0.020  1.223
 B2N  NE2  H1   single  0.860  0.020  1.020
 B2N  NE2  H2   single  0.860  0.020  1.020
 B2N  CG   H3   single  0.970  0.020  1.090
 B2N  CG   H4   single  0.970  0.020  1.090
 B2N  CB   H5   single  0.970  0.020  1.090
 B2N  CB   H6   single  0.970  0.020  1.090
 B2N  N    H7   single  0.890  0.020  1.040
 B2N  N    H8   single  0.890  0.020  1.040
 B2N  CA   H10  single  0.970  0.020  1.090
 B2N  C    O1   single  1.327  0.020  1.327
 B2N  O1   H9   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
 B2N  CG   CD   NE2  115.28  3.000
 B2N  NE2  CD   OE1  123.13  3.000
 B2N  CG   CD   OE1  121.56  3.000
 B2N  H2   NE2  H1   117.40  3.000
 B2N  H2   NE2  CD   122.13  3.000
 B2N  H1   NE2  CD   120.47  3.000
 B2N  H4   CG   H3   106.20  3.000
 B2N  H4   CG   CA   110.52  3.000
 B2N  H3   CG   CA   107.83  3.000
 B2N  H4   CG   CD   111.73  3.000
 B2N  H3   CG   CD   106.57  3.000
 B2N  CA   CG   CD   113.55  3.000
 B2N  H6   CB   H5   106.19  3.000
 B2N  H6   CB   CA   106.98  3.000
 B2N  H5   CB   CA   109.63  3.000
 B2N  H6   CB   N    108.01  3.000
 B2N  H5   CB   N    113.99  3.000
 B2N  CA   CB   N    110.40  1.500
 B2N  H8   N    H7   105.55  3.000
 B2N  H8   N    CB   109.77  3.000
 B2N  H7   N    CB   109.18  3.000
 B2N  H10  CA   C    108.58  3.000
 B2N  H10  CA   CB   108.33  3.000
 B2N  C    CA   CB   110.50  1.500
 B2N  H10  CA   CG   108.48  3.000
 B2N  C    CA   CG   108.85  3.000
 B2N  CB   CA   CG   110.79  3.000
 B2N  O1   C    O    122.89  3.000
 B2N  O1   C    CA   112.09  3.000
 B2N  O    C    CA   120.80  1.700
 B2N  H9   O1   C    110.11  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
 B2N  CONST_01  H1  NE2  CD  OE1    0.00   0.0  0
 B2N  CONST_02  H2  NE2  CD  OE1  180.00   0.0  0
 B2N  CONST_03  H9  O1   C   CA   180.00   0.0  0
 B2N  Var_01    CA  CG   CD  OE1  -49.49  30.0  2
 B2N  Var_02    H7  N    CB  CA   164.01  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
 B2N  chir_01  CA  CB  C  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
 B2N  plan-1  OE1  0.020
 B2N  plan-1  CD   0.020
 B2N  plan-1  NE2  0.020
 B2N  plan-1  CG   0.020
 B2N  plan-1  H1   0.020
 B2N  plan-1  H2   0.020
 B2N  plan-2  CA   0.020
 B2N  plan-2  C    0.020
 B2N  plan-2  O    0.020
 B2N  plan-2  O1   0.020
 B2N  plan-2  H9   0.020

