# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:36:04 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)[C@@H](O)C(=O)NCCC(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
 PAU  PAU  N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine  peptide  31  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PAU
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
 PAU  O2   O  OH1    0  -0.672   3.6206   1.8792   1.4343
 PAU  C1   C  CT     0  -0.144   2.5237   0.5863  -0.2634
 PAU  C2   C  CH2    0  -0.130   2.9105   0.6796   1.2143
 PAU  C3   C  CH3    0  -0.668   1.6004   1.7496  -0.6362
 PAU  C4   C  CH3    0  -0.647   3.7713   0.6403  -1.1498
 PAU  C5   C  CH1    0  -0.035   1.8091  -0.7639  -0.5510
 PAU  O5'  O  OH1    0  -0.664   2.6103  -1.8772  -0.2530
 PAU  C6   C  C      0   0.517   0.4765  -0.9147   0.1852
 PAU  O6'  O  O      0  -0.507   0.4466  -1.4101   1.3084
 PAU  N    N  NH1    0  -0.631  -0.6110  -0.4995  -0.4615
 PAU  C8   C  CH2    0  -0.237  -1.9430  -0.5024   0.1216
 PAU  C9   C  CH2    0  -0.641  -2.9477   0.0235  -0.8856
 PAU  C    C  C      0   0.423  -4.3975   0.0827  -0.3710
 PAU  OXT  O  OC    -1  -0.624  -5.2471   0.4809  -1.1924
 PAU  O    O  O      0  -0.606  -4.6050  -0.2649   0.8073
 PAU  HO   H  HOH1   0   0.453   3.8758   1.9027   2.3605
 PAU  H21  H  HCH2   0   0.196   3.5223  -0.1883   1.4925
 PAU  H22  H  HCH2   0   0.203   2.0053   0.6501   1.8333
 PAU  H31  H  HCH3   0   0.243   2.1480   2.6911  -0.6220
 PAU  H32  H  HCH3   0   0.226   1.1970   1.6299  -1.6450
 PAU  H33  H  HCH3   0   0.231   0.7594   1.8493   0.0512
 PAU  H41  H  HCH3   0   0.229   4.4574  -0.1806  -0.9404
 PAU  H42  H  HCH3   0   0.222   3.4923   0.5789  -2.2043
 PAU  H43  H  HCH3   0   0.235   4.3141   1.5743  -1.0099
 PAU  H5   H  HCH1   0   0.248   1.6219  -0.7882  -1.6315
 PAU  H5'  H  HOH1   0   0.443   2.4374  -2.1238   0.6646
 PAU  H    H  HNH1   0   0.401  -0.5046  -0.1314  -1.3932
 PAU  H81  H  HCH2   0   0.231  -2.2054  -1.5168   0.4273
 PAU  H82  H  HCH2   0   0.230  -1.9486   0.1145   1.0225
 PAU  H91  H  HCH2   0   0.237  -2.6543   1.0282  -1.2100
 PAU  H92  H  HCH2   0   0.238  -2.9257  -0.5971  -1.7880

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
 PAU  O2   C2   single  1.411  0.020  1.411
 PAU  O2   HO   single  0.850  0.020  0.980
 PAU  C1   C2   single  1.530  0.020  1.530
 PAU  C1   C3   single  1.531  0.020  1.531
 PAU  C1   C4   single  1.531  0.020  1.531
 PAU  C1   C5   single  1.555  0.020  1.555
 PAU  C2   H21  single  0.970  0.020  1.090
 PAU  C2   H22  single  0.970  0.020  1.090
 PAU  C3   H31  single  0.970  0.020  1.090
 PAU  C3   H32  single  0.970  0.020  1.090
 PAU  C3   H33  single  0.970  0.020  1.090
 PAU  C4   H41  single  0.970  0.020  1.090
 PAU  C4   H42  single  0.970  0.020  1.090
 PAU  C4   H43  single  0.970  0.020  1.090
 PAU  C5   O5'  single  1.404  0.020  1.404
 PAU  C5   C6   single  1.530  0.020  1.530
 PAU  C5   H5   single  0.970  0.020  1.090
 PAU  O5'  H5'  single  0.850  0.020  0.980
 PAU  C6   O6'  double  1.228  0.020  1.228
 PAU  C6   N    single  1.332  0.020  1.332
 PAU  N    C8   single  1.454  0.020  1.454
 PAU  N    H    single  0.860  0.020  0.860
 PAU  C8   C9   single  1.517  0.020  1.517
 PAU  C8   H81  single  0.970  0.020  1.090
 PAU  C8   H82  single  0.970  0.020  1.090
 PAU  C9   C    single  1.540  0.020  1.540
 PAU  C9   H91  single  0.970  0.020  1.090
 PAU  C9   H92  single  0.970  0.020  1.090
 PAU  C    OXT  deloc   1.247  0.020  1.247
 PAU  C    O    deloc   1.231  0.020  1.231

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
 PAU  HO   O2   C2   107.74  3.000
 PAU  C5   C1   C4   107.34  3.000
 PAU  C5   C1   C3   109.74  3.000
 PAU  C4   C1   C3   108.88  3.000
 PAU  C5   C1   C2   110.35  3.000
 PAU  C4   C1   C2   110.54  3.000
 PAU  C3   C1   C2   109.95  3.000
 PAU  H22  C2   H21  107.19  3.000
 PAU  H22  C2   C1   109.55  3.000
 PAU  H21  C2   C1   109.72  3.000
 PAU  H22  C2   O2   110.49  3.000
 PAU  H21  C2   O2   110.62  3.000
 PAU  C1   C2   O2   109.24  3.000
 PAU  H33  C3   H32  107.88  3.000
 PAU  H33  C3   H31  107.48  3.000
 PAU  H32  C3   H31  106.99  3.000
 PAU  H33  C3   C1   112.39  3.000
 PAU  H32  C3   C1   111.35  3.000
 PAU  H31  C3   C1   110.51  3.000
 PAU  H43  C4   H42  107.42  3.000
 PAU  H43  C4   H41  107.90  3.000
 PAU  H42  C4   H41  107.68  3.000
 PAU  H43  C4   C1   111.22  3.000
 PAU  H42  C4   C1   110.40  3.000
 PAU  H41  C4   C1   112.03  3.000
 PAU  H5   C5   C6   108.86  3.000
 PAU  H5   C5   O5'  106.80  3.000
 PAU  C6   C5   O5'  108.47  3.000
 PAU  H5   C5   C1   106.25  3.000
 PAU  C6   C5   C1   113.39  3.000
 PAU  O5'  C5   C1   112.78  3.000
 PAU  H5'  O5'  C5   107.58  3.000
 PAU  N    C6   O6'  123.37  3.000
 PAU  N    C6   C5   116.55  3.000
 PAU  O6'  C6   C5   120.08  3.000
 PAU  H    N    C8   117.93  3.000
 PAU  H    N    C6   118.48  3.000
 PAU  C8   N    C6   123.56  3.000
 PAU  H82  C8   H81  107.03  3.000
 PAU  H82  C8   C9   110.40  3.000
 PAU  H81  C8   C9   110.42  3.000
 PAU  H82  C8   N    109.53  3.000
 PAU  H81  C8   N    109.54  3.000
 PAU  C9   C8   N    109.87  3.000
 PAU  H92  C9   H91  105.67  3.000
 PAU  H92  C9   C    108.42  3.000
 PAU  H91  C9   C    108.42  3.000
 PAU  H92  C9   C8   109.71  3.000
 PAU  H91  C9   C8   109.70  3.000
 PAU  C    C9   C8   114.53  3.000
 PAU  O    C    OXT  126.77  3.000
 PAU  O    C    C9   117.53  3.000
 PAU  OXT  C    C9   115.71  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
 PAU  CONST_01  C8   N   C6  C5    180.00   0.0  0
 PAU  CONST_02  C8   N   C6  O6'     0.00   0.0  0
 PAU  CONST_03  H    N   C6  C5      0.00   0.0  0
 PAU  Var_01    C3   C1  C2  O2    -61.99  30.0  2
 PAU  Var_02    C9   C8  N   C6   -179.63  30.0  3
 PAU  Var_03    C    C9  C8  N    -179.30  30.0  3
 PAU  Var_04    OXT  C   C9  C8   -178.30  30.0  3
 PAU  Var_05    H31  C3  C1  C2     69.25  30.0  3
 PAU  Var_06    H41  C4  C1  C2     60.30  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
 PAU  chir_01  C5  C1  O5'  C6  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
 PAU  plan-1  C5   0.020
 PAU  plan-1  C6   0.020
 PAU  plan-1  O6'  0.020
 PAU  plan-1  N    0.020
 PAU  plan-1  C8   0.020
 PAU  plan-1  H    0.020
 PAU  plan-2  C9   0.020
 PAU  plan-2  C    0.020
 PAU  plan-2  OXT  0.020
 PAU  plan-2  O    0.020

