# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:15:47 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-amino-N-(2-methylpropanoyl)-D-isovaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)N[C@](C)(CCN)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
 9BP  9BP  4-amino-N-(2-methylpropanoyl)-D-isovaline  D-peptide  32  14  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9BP
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
 9BP  O1   O  O     0  -0.501  -1.7879   0.8635  -0.9571
 9BP  C6   C  CH3   0  -0.647  -3.9126   0.3333   0.9238
 9BP  C7   C  CH3   0  -0.649  -3.5983  -1.6460  -0.6053
 9BP  C9   C  C     0   0.559   0.8472   1.2980  -0.3464
 9BP  C8   C  CH3   0  -0.643   0.8453  -0.6791  -1.8933
 9BP  N1   N  NH1   0  -0.657  -0.5364  -0.6472   0.1341
 9BP  C5   C  CH1   0  -0.378  -2.9403  -0.7308   0.4290
 9BP  C4   C  C     0   0.591  -1.7140  -0.0890  -0.1916
 9BP  C3   C  CT    0   0.019   0.7284  -0.2243  -0.4404
 9BP  C2   C  CH2   0  -0.472   1.8370  -0.8554   0.4263
 9BP  C1   C  CH2   0  -0.286   3.2636  -0.4589   0.0686
 9BP  N    N  NH2   0  -0.797   4.1911  -1.1919   0.9171
 9BP  H10  H  HCH3  0   0.234  -4.7689  -0.1392   1.4054
 9BP  H12  H  HCH3  0   0.234  -3.4478   0.9995   1.6515
 9BP  H11  H  HCH3  0   0.226  -4.2849   0.9396   0.0980
 9BP  H15  H  HCH3  0   0.239  -4.4676  -2.1401  -0.1701
 9BP  H13  H  HCH3  0   0.229  -3.9351  -1.0762  -1.4724
 9BP  H14  H  HCH3  0   0.236  -2.9161  -2.4226  -0.9534
 9BP  H16  H  HCH3  0   0.248   0.0448  -0.2659  -2.5038
 9BP  H17  H  HCH3  0   0.238   1.7924  -0.3815  -2.3394
 9BP  H18  H  HCH3  0   0.237   0.7813  -1.7666  -1.9352
 9BP  H8   H  HNH1  0   0.404  -0.5251  -1.4286   0.7702
 9BP  H9   H  HCH1  0   0.252  -2.6288  -1.3427   1.2809
 9BP  H7   H  HCH2  0   0.254   1.6520  -0.6096   1.4760
 9BP  H6   H  HCH2  0   0.253   1.7472  -1.9421   0.3360
 9BP  H5   H  HCH2  0   0.227   3.4735  -0.7254  -0.9686
 9BP  H4   H  HCH2  0   0.204   3.3817   0.6307   0.1417
 9BP  H3   H  HNH2  0   0.350   5.1401  -0.9657   0.6489
 9BP  OXT  O  OH1   0  -0.590   0.5091   1.7533   0.8513
 9BP  HXT  H  HOH1  0   0.480   0.6387   2.7127   0.8866
 9BP  H2   H  HNH2  0   0.341   4.0963  -0.8726   1.8736
 9BP  O2   O  O     0  -0.435   1.2798   1.9991  -1.2254

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
 9BP  C7   C5   single  1.530  0.020  1.530
 9BP  C5   C6   single  1.524  0.020  1.524
 9BP  C5   C4   single  1.517  0.020  1.517
 9BP  C4   N1   single  1.343  0.020  1.343
 9BP  C4   O1   double  1.224  0.020  1.224
 9BP  N1   C3   single  1.452  0.020  1.452
 9BP  C8   C3   single  1.527  0.020  1.527
 9BP  C3   C9   single  1.530  0.020  1.530
 9BP  C3   C2   single  1.542  0.020  1.542
 9BP  C9   O2   double  1.205  0.020  1.205
 9BP  C2   C1   single  1.523  0.020  1.523
 9BP  C1   N    single  1.455  0.020  1.455
 9BP  C6   H10  single  0.970  0.020  1.090
 9BP  C6   H12  single  0.970  0.020  1.090
 9BP  C6   H11  single  0.970  0.020  1.090
 9BP  C7   H15  single  0.970  0.020  1.090
 9BP  C7   H13  single  0.970  0.020  1.090
 9BP  C7   H14  single  0.970  0.020  1.090
 9BP  C8   H16  single  0.970  0.020  1.090
 9BP  C8   H17  single  0.970  0.020  1.090
 9BP  C8   H18  single  0.970  0.020  1.090
 9BP  N1   H8   single  0.860  0.020  1.020
 9BP  C5   H9   single  0.970  0.020  1.090
 9BP  C2   H7   single  0.970  0.020  1.090
 9BP  C2   H6   single  0.970  0.020  1.090
 9BP  C1   H5   single  0.970  0.020  1.090
 9BP  C1   H4   single  0.970  0.020  1.090
 9BP  N    H3   single  0.890  0.020  1.040
 9BP  C9   OXT  single  1.325  0.020  1.325
 9BP  OXT  HXT  single  0.850  0.020  0.980
 9BP  N    H2   single  0.890  0.020  1.040

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
 9BP  H11  C6   H12  108.14  3.000
 9BP  H11  C6   H10  107.90  3.000
 9BP  H12  C6   H10  107.74  3.000
 9BP  H11  C6   C5   111.12  3.000
 9BP  H12  C6   C5   111.80  3.000
 9BP  H10  C6   C5   110.00  3.000
 9BP  H14  C7   H13  108.14  3.000
 9BP  H14  C7   H15  107.66  3.000
 9BP  H13  C7   H15  107.92  3.000
 9BP  H14  C7   C5   111.88  3.000
 9BP  H13  C7   C5   110.96  3.000
 9BP  H15  C7   C5   110.13  3.000
 9BP  OXT  C9   O2   123.44  3.000
 9BP  OXT  C9   C3   112.18  3.000
 9BP  O2   C9   C3   124.21  3.000
 9BP  H18  C8   H17  107.95  3.000
 9BP  H18  C8   H16  108.30  3.000
 9BP  H17  C8   H16  107.84  3.000
 9BP  H18  C8   C3   109.22  3.000
 9BP  H17  C8   C3   112.04  3.000
 9BP  H16  C8   C3   111.37  3.000
 9BP  H8   N1   C3   117.76  3.000
 9BP  H8   N1   C4   119.02  3.000
 9BP  C3   N1   C4   123.14  3.000
 9BP  H9   C5   C4   108.97  3.000
 9BP  H9   C5   C7   108.32  3.000
 9BP  C4   C5   C7   108.92  3.000
 9BP  H9   C5   C6   108.62  3.000
 9BP  C4   C5   C6   110.69  3.000
 9BP  C7   C5   C6   111.27  3.000
 9BP  C5   C4   N1   115.71  3.000
 9BP  N1   C4   O1   121.86  3.000
 9BP  C5   C4   O1   122.43  3.000
 9BP  C2   C3   N1   106.54  3.000
 9BP  C2   C3   C8   110.97  3.000
 9BP  N1   C3   C8   110.88  3.000
 9BP  C2   C3   C9   108.47  3.000
 9BP  C8   C3   C9   110.42  3.000
 9BP  N1   C3   C9   109.46  3.000
 9BP  H6   C2   H7   106.77  3.000
 9BP  H6   C2   C1   108.42  3.000
 9BP  H7   C2   C1   108.98  3.000
 9BP  H6   C2   C3   107.52  3.000
 9BP  H7   C2   C3   109.01  3.000
 9BP  C1   C2   C3   115.77  3.000
 9BP  H4   C1   H5   106.55  3.000
 9BP  H4   C1   N    113.10  3.000
 9BP  H5   C1   N    107.97  3.000
 9BP  H4   C1   C2   110.08  3.000
 9BP  H5   C1   C2   109.87  3.000
 9BP  N    C1   C2   109.20  3.000
 9BP  H2   N    H3   105.52  3.000
 9BP  H2   N    C1   109.40  3.000
 9BP  H3   N    C1   109.31  3.000
 9BP  HXT  OXT  C9   109.82  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
 9BP  CONST_01  C3   N1   C4  O1     0.00   0.0  0
 9BP  CONST_02  C3   N1   C4  C5   180.00   0.0  0
 9BP  CONST_03  H8   N1   C4  O1   180.00   0.0  0
 9BP  CONST_04  HXT  OXT  C9  C3   180.00   0.0  0
 9BP  Var_01    C7   C5   C4  O1    78.66  30.0  2
 9BP  Var_02    N    C1   C2  C3  -176.66  30.0  3
 9BP  Var_03    H15  C7   C5  C6   -59.30  30.0  3
 9BP  Var_04    H10  C6   C5  C7    61.15  30.0  3
 9BP  Var_05    H3   N    C1  C2   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
 9BP  chir_01  C3  C8  C9  C2  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
 9BP  plan-1  O1   0.020
 9BP  plan-1  N1   0.020
 9BP  plan-1  C5   0.020
 9BP  plan-1  C4   0.020
 9BP  plan-1  C3   0.020
 9BP  plan-1  H8   0.020
 9BP  plan-2  C9   0.020
 9BP  plan-2  C3   0.020
 9BP  plan-2  OXT  0.020
 9BP  plan-2  HXT  0.020
 9BP  plan-2  O2   0.020

