# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:52:04 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  31  14  .  2022-03-11  2022-07-24
;
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  -0.521  -1.8687   0.5949  -1.2706
 9BP  C6   C  CH3    0  -0.648  -3.6668   0.2464   1.0717
 9BP  C7   C  CH3    0  -0.648  -3.8067  -1.5939  -0.6499
 9BP  C9   C  C      0   0.426   0.8007   1.3421  -0.3881
 9BP  C8   C  CH3    0  -0.645   0.9851  -0.7000  -1.9413
 9BP  N1   N  NH1    0  -0.653  -0.5196  -0.7117  -0.0176
 9BP  C5   C  CH1    0  -0.372  -2.9063  -0.8535   0.3353
 9BP  C4   C  C      0   0.579  -1.7163  -0.2495  -0.3947
 9BP  C3   C  CT     0   0.041   0.7572  -0.2121  -0.5136
 9BP  C2   C  CH2    0  -0.469   1.8191  -0.7961   0.4348
 9BP  C1   C  CH2    0  -0.285   3.2554  -0.3718   0.1660
 9BP  N    N  NH2    0  -0.800   4.1493  -1.0560   1.0931
 9BP  H10  H  HCH3   0   0.231  -4.4895  -0.1820   1.6456
 9BP  H12  H  HCH3   0   0.232  -3.0193   0.7826   1.7670
 9BP  H11  H  HCH3   0   0.223  -4.0868   0.9708   0.3733
 9BP  H15  H  HCH3   0   0.231  -4.6551  -2.0370  -0.1272
 9BP  H13  H  HCH3   0   0.224  -4.1982  -0.9179  -1.4107
 9BP  H14  H  HCH3   0   0.231  -3.2712  -2.3986  -1.1559
 9BP  H16  H  HCH3   0   0.229   0.2162  -0.3211  -2.6122
 9BP  H17  H  HCH3   0   0.221   1.9479  -0.3762  -2.3320
 9BP  H18  H  HCH3   0   0.205   0.9592  -1.7916  -1.9766
 9BP  H8   H  HNH1   0   0.387  -0.4984  -1.3966   0.7202
 9BP  H9   H  HCH1   0   0.240  -2.5475  -1.5726   1.0778
 9BP  H7   H  HCH2   0   0.230   1.5560  -0.5117   1.4592
 9BP  H6   H  HCH2   0   0.224   1.7720  -1.8902   0.3873
 9BP  H5   H  HCH2   0   0.215   3.5445  -0.6579  -0.8475
 9BP  H4   H  HCH2   0   0.200   3.3374   0.7212   0.2160
 9BP  H3   H  HNH2   0   0.345   5.1048  -0.7871   0.8961
 9BP  H2   H  HNH2   0   0.336   3.9667  -0.7289   2.0343
 9BP  O2   O  O      0  -0.601   1.3380   1.9674  -1.3217
 9BP  OXT  O  OC    -1  -0.609   0.3507   1.8179   0.6693

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  1.526  0.020  1.526
 9BP  C5  C6   single  1.527  0.020  1.527
 9BP  C5  C4   single  1.521  0.020  1.521
 9BP  C4  N1   single  1.337  0.020  1.337
 9BP  C4  O1   double  1.226  0.020  1.226
 9BP  N1  C3   single  1.458  0.020  1.458
 9BP  C8  C3   single  1.526  0.020  1.526
 9BP  C3  C9   single  1.560  0.020  1.560
 9BP  C3  C2   single  1.539  0.020  1.539
 9BP  C9  O2   deloc   1.246  0.020  1.246
 9BP  C2  C1   single  1.522  0.020  1.522
 9BP  C1  N    single  1.458  0.020  1.458
 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  deloc   1.244  0.020  1.244
 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  108.08  3.000
 9BP  H11  C6  H10  107.90  3.000
 9BP  H12  C6  H10  107.78  3.000
 9BP  H11  C6  C5   111.20  3.000
 9BP  H12  C6  C5   111.46  3.000
 9BP  H10  C6  C5   110.28  3.000
 9BP  H14  C7  H13  108.05  3.000
 9BP  H14  C7  H15  107.72  3.000
 9BP  H13  C7  H15  107.88  3.000
 9BP  H14  C7  C5   111.57  3.000
 9BP  H13  C7  C5   111.19  3.000
 9BP  H15  C7  C5   110.29  3.000
 9BP  OXT  C9  O2   126.96  3.000
 9BP  OXT  C9  C3   116.07  3.000
 9BP  O2   C9  C3   116.87  3.000
 9BP  H18  C8  H17  107.86  3.000
 9BP  H18  C8  H16  108.13  3.000
 9BP  H17  C8  H16  107.45  3.000
 9BP  H18  C8  C3   110.26  3.000
 9BP  H17  C8  C3   111.89  3.000
 9BP  H16  C8  C3   111.09  3.000
 9BP  H8   N1  C3   117.64  3.000
 9BP  H8   N1  C4   117.42  3.000
 9BP  C3   N1  C4   124.70  3.000
 9BP  H9   C5  C4   109.28  3.000
 9BP  H9   C5  C7   108.22  3.000
 9BP  C4   C5  C7   110.15  3.000
 9BP  H9   C5  C6   108.03  3.000
 9BP  C4   C5  C6   109.58  3.000
 9BP  C7   C5  C6   111.53  3.000
 9BP  C5   C4  N1   115.31  3.000
 9BP  N1   C4  O1   123.42  3.000
 9BP  C5   C4  O1   121.27  3.000
 9BP  C2   C3  N1   105.34  3.000
 9BP  C2   C3  C8   110.62  3.000
 9BP  N1   C3  C8   109.85  3.000
 9BP  C2   C3  C9   108.02  3.000
 9BP  C8   C3  C9   112.94  3.000
 9BP  N1   C3  C9   109.78  3.000
 9BP  H6   C2  H7   106.83  3.000
 9BP  H6   C2  C1   108.13  3.000
 9BP  H7   C2  C1   108.64  3.000
 9BP  H6   C2  C3   108.81  3.000
 9BP  H7   C2  C3   108.19  3.000
 9BP  C1   C2  C3   115.89  3.000
 9BP  H4   C1  H5   106.47  3.000
 9BP  H4   C1  N    113.11  3.000
 9BP  H5   C1  N    107.75  3.000
 9BP  H4   C1  C2   109.89  3.000
 9BP  H5   C1  C2   109.93  3.000
 9BP  N    C1  C2   109.60  3.000
 9BP  H2   N   H3   105.38  3.000
 9BP  H2   N   C1   109.19  3.000
 9BP  H3   N   C1   109.29  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  Var_01    C7   C5  C4  O1    61.81  30.0  2
 9BP  Var_02    N    C1  C2  C3  -177.00  30.0  3
 9BP  Var_03    H15  C7  C5  C6   -58.71  30.0  3
 9BP  Var_04    H10  C6  C5  C7    61.00  30.0  3
 9BP  Var_05    H3   N   C1  C2   178.68  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  O2   0.020
 9BP  plan-2  OXT  0.020

