# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:48:32 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: beta-alanyl-3-amino-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC(=O)N[C@@H](CN)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
 9WV  9WV  beta-alanyl-3-amino-L-alanine  L-peptide  25  12  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_9WV
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
 9WV  NDV  N  NH2   0  -0.784  -0.8952   2.4817  -0.8381
 9WV  CB   C  CH2   0  -0.271  -1.8661   1.4100  -0.7597
 9WV  CA   C  CH1   0  -0.229  -1.3539   0.3041   0.1813
 9WV  N    N  NH1   0  -0.621  -0.0768  -0.2015  -0.2282
 9WV  CEG  C  C     0   0.571   1.0858   0.1585   0.3494
 9WV  OEK  O  O     0  -0.500   1.1476   0.8162   1.3778
 9WV  CEH  C  CH2   0  -0.593   2.3211  -0.3132  -0.3845
 9WV  CEI  C  CH2   0  -0.269   3.5354  -0.4606   0.5178
 9WV  NEJ  N  NH2   0  -0.800   4.6942  -0.8436  -0.2747
 9WV  C    C  C     0   0.552  -2.3523  -0.8338   0.2767
 9WV  O    O  O     0  -0.432  -2.1408  -1.9624  -0.0843
 9WV  H1   H  HNH2  0   0.355  -1.1999   3.1532  -1.5307
 9WV  H2   H  HNH2  0   0.344  -0.8691   2.9826   0.0414
 9WV  HB1  H  HCH2  0   0.221  -2.8567   1.7300  -0.4177
 9WV  HB2  H  HCH2  0   0.233  -1.9986   0.9870  -1.7592
 9WV  HA   H  HCH1  0   0.294  -1.2412   0.7300   1.1820
 9WV  H    H  HNH1  0   0.397  -0.0372  -0.7050  -1.1009
 9WV  H8   H  HCH2  0   0.252   2.1157  -1.2565  -0.8989
 9WV  H9   H  HCH2  0   0.271   2.5396   0.4190  -1.1691
 9WV  H10  H  HCH2  0   0.224   3.7479   0.4977   0.9936
 9WV  H11  H  HCH2  0   0.200   3.3029  -1.1659   1.3273
 9WV  H12  H  HNH2  0   0.349   5.5075  -0.8931   0.3251
 9WV  H13  H  HNH2  0   0.340   4.5632  -1.7823  -0.6318
 9WV  OXT  O  OH1   0  -0.590  -3.5011  -0.4290   0.7986
 9WV  HXT  H  HOH1  0   0.486  -4.1321  -1.1641   0.8319

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
 9WV  NDV  CB   single  1.448  0.020  1.448
 9WV  CB   CA   single  1.521  0.033  1.521
 9WV  CA   N    single  1.458  0.019  1.458
 9WV  CA   C    single  1.525  0.021  1.525
 9WV  O    C    double  1.231  0.020  1.231
 9WV  N    CEG  single  1.347  0.020  1.347
 9WV  CEH  CEG  single  1.512  0.020  1.512
 9WV  CEH  CEI  single  1.520  0.020  1.520
 9WV  CEG  OEK  double  1.222  0.020  1.222
 9WV  NEJ  CEI  single  1.455  0.020  1.455
 9WV  NDV  H1   single  0.890  0.020  1.040
 9WV  NDV  H2   single  0.890  0.020  1.040
 9WV  CB   HB1  single  0.970  0.020  1.090
 9WV  CB   HB2  single  0.970  0.020  1.090
 9WV  CA   HA   single  0.970  0.020  0.970
 9WV  N    H    single  0.860  0.020  0.860
 9WV  CEH  H8   single  0.970  0.020  1.090
 9WV  CEH  H9   single  0.970  0.020  1.090
 9WV  CEI  H10  single  0.970  0.020  1.090
 9WV  CEI  H11  single  0.970  0.020  1.090
 9WV  NEJ  H12  single  0.890  0.020  1.040
 9WV  NEJ  H13  single  0.890  0.020  1.040
 9WV  C    OXT  single  1.325  0.020  1.325
 9WV  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
 9WV  H2   NDV  H1   105.91  3.000
 9WV  H2   NDV  CB   109.66  3.000
 9WV  H1   NDV  CB   109.04  3.000
 9WV  HB2  CB   HB1  106.78  3.000
 9WV  HB2  CB   CA   108.73  3.000
 9WV  HB1  CB   CA   108.65  3.000
 9WV  HB2  CB   NDV  108.54  3.000
 9WV  HB1  CB   NDV  114.00  3.000
 9WV  CA   CB   NDV  109.97  3.000
 9WV  HA   CA   C    109.00  3.000
 9WV  HA   CA   N    110.00  3.000
 9WV  C    CA   N    111.00  2.800
 9WV  HA   CA   CB   109.00  3.000
 9WV  C    CA   CB   110.50  1.500
 9WV  N    CA   CB   110.40  1.500
 9WV  H    N    CEG  118.08  3.000
 9WV  H    N    CA   114.00  3.000
 9WV  CEG  N    CA   123.52  3.000
 9WV  CEH  CEG  OEK  122.33  3.000
 9WV  OEK  CEG  N    123.24  3.000
 9WV  CEH  CEG  N    114.43  3.000
 9WV  H9   CEH  H8   106.09  3.000
 9WV  H9   CEH  CEI  109.32  3.000
 9WV  H8   CEH  CEI  110.22  3.000
 9WV  H9   CEH  CEG  107.58  3.000
 9WV  H8   CEH  CEG  110.10  3.000
 9WV  CEI  CEH  CEG  113.25  3.000
 9WV  H11  CEI  H10  106.49  3.000
 9WV  H11  CEI  NEJ  113.63  3.000
 9WV  H10  CEI  NEJ  108.28  3.000
 9WV  H11  CEI  CEH  109.31  3.000
 9WV  H10  CEI  CEH  109.23  3.000
 9WV  NEJ  CEI  CEH  109.78  3.000
 9WV  H13  NEJ  H12  105.52  3.000
 9WV  H13  NEJ  CEI  109.45  3.000
 9WV  H12  NEJ  CEI  109.28  3.000
 9WV  OXT  C    O    123.85  3.000
 9WV  OXT  C    CA   111.48  3.000
 9WV  O    C    CA   120.80  1.700
 9WV  HXT  OXT  C    110.25  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
 9WV  CONST_01  CEH  CEG  N    CA    180.00   0.0  0
 9WV  CONST_02  OEK  CEG  N    CA      0.00   0.0  0
 9WV  CONST_03  H    N    CEG  OEK   180.00   0.0  0
 9WV  CONST_04  HXT  OXT  C    CA    180.00   0.0  0
 9WV  Var_01    CEI  CEH  CEG  N    -154.46  30.0  1
 9WV  Var_02    NEJ  CEI  CEH  CEG  -176.83  30.0  3
 9WV  Var_03    H1   NDV  CB   CA    174.20  30.0  3
 9WV  Var_04    H12  NEJ  CEI  CEH   177.11  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
 9WV  chir_01  CA  CB  N  C  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
 9WV  plan-1  CA   0.020
 9WV  plan-1  N    0.020
 9WV  plan-1  CEG  0.020
 9WV  plan-1  OEK  0.020
 9WV  plan-1  CEH  0.020
 9WV  plan-1  H    0.020
 9WV  plan-2  CA   0.020
 9WV  plan-2  C    0.020
 9WV  plan-2  O    0.020
 9WV  plan-2  OXT  0.020
 9WV  plan-2  HXT  0.020

