# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:48:07 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-amino-2-ethylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(N)(CC)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
 0XL  0XL  '2-amino-2-ethylbutanoic acid'  peptide  21  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0XL
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
 0XL  CAD  C  CT     0  -0.020  -0.1410   0.3392  -0.1774
 0XL  CAE  C  C      0   0.423   1.3230   0.1403   0.3209
 0XL  CAZ  C  CH2    0  -0.417  -1.1267   0.3492   1.0043
 0XL  NAC  N  NH2    0  -0.796  -0.2032   1.5811  -0.9515
 0XL  OAG  O  O      0  -0.604   1.4820  -0.3528   1.4561
 0XL  CBA  C  CH2    0  -0.429  -0.4576  -0.7968  -1.1658
 0XL  CBD  C  CH3    0  -0.670  -0.5096  -2.1949  -0.5673
 0XL  CBE  C  CH3    0  -0.678  -2.5982   0.4416   0.6144
 0XL  H8   H  HCH2   0   0.213  -0.9835  -0.5367   1.6239
 0XL  H9   H  HCH2   0   0.204  -0.8788   1.1993   1.6493
 0XL  H10  H  HNH2   0   0.324  -1.1566   1.7288  -1.2635
 0XL  H14  H  HCH2   0   0.208  -1.4170  -0.5834  -1.6506
 0XL  H15  H  HCH2   0   0.220   0.2922  -0.7640  -1.9605
 0XL  H20  H  HCH3   0   0.221   0.4273  -2.4655  -0.0798
 0XL  H21  H  HCH3   0   0.215  -1.3053  -2.2927   0.1729
 0XL  H22  H  HCH3   0   0.221  -0.7000  -2.9365  -1.3446
 0XL  H23  H  HCH3   0   0.204  -2.8104   1.3037  -0.0219
 0XL  H24  H  HCH3   0   0.218  -2.9356  -0.4498   0.0824
 0XL  H25  H  HCH3   0   0.227  -3.2247   0.5409   1.5021
 0XL  H2   H  HNH2   0   0.326   0.0029   2.3681  -0.3462
 0XL  OXT  O  OC    -1  -0.610   2.2326   0.4597  -0.4686

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
 0XL  CBE  CAZ  single  1.525  0.020  1.525
 0XL  CAZ  CAD  single  1.539  0.020  1.539
 0XL  CBD  CBA  single  1.522  0.020  1.522
 0XL  CAD  CBA  single  1.539  0.020  1.539
 0XL  CAD  NAC  single  1.465  0.020  1.465
 0XL  CAD  CAE  single  1.559  0.020  1.559
 0XL  OAG  CAE  deloc   1.248  0.020  1.248
 0XL  CAZ  H8   single  0.970  0.020  1.090
 0XL  CAZ  H9   single  0.970  0.020  1.090
 0XL  NAC  H10  single  0.890  0.020  1.040
 0XL  CBA  H14  single  0.970  0.020  1.090
 0XL  CBA  H15  single  0.970  0.020  1.090
 0XL  CBD  H20  single  0.970  0.020  1.090
 0XL  CBD  H21  single  0.970  0.020  1.090
 0XL  CBD  H22  single  0.970  0.020  1.090
 0XL  CBE  H23  single  0.970  0.020  1.090
 0XL  CBE  H24  single  0.970  0.020  1.090
 0XL  CBE  H25  single  0.970  0.020  1.090
 0XL  NAC  H2   single  0.890  0.020  1.040
 0XL  CAE  OXT  deloc   1.246  0.020  1.246

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
 0XL  CBA  CAD  NAC  106.12  3.000
 0XL  NAC  CAD  CAZ  111.91  3.000
 0XL  CBA  CAD  CAZ  111.49  3.000
 0XL  NAC  CAD  CAE  108.47  3.000
 0XL  CBA  CAD  CAE  107.72  3.000
 0XL  CAZ  CAD  CAE  110.91  3.000
 0XL  OXT  CAE  OAG  125.78  3.000
 0XL  OXT  CAE  CAD  116.76  3.000
 0XL  OAG  CAE  CAD  117.44  3.000
 0XL  H9   CAZ  H8   105.43  3.000
 0XL  H9   CAZ  CBE  108.77  3.000
 0XL  H8   CAZ  CBE  108.73  3.000
 0XL  H9   CAZ  CAD  108.19  3.000
 0XL  H8   CAZ  CAD  110.30  3.000
 0XL  CBE  CAZ  CAD  114.97  3.000
 0XL  H2   NAC  H10  105.17  3.000
 0XL  H2   NAC  CAD  109.51  3.000
 0XL  H10  NAC  CAD  109.03  3.000
 0XL  H15  CBA  H14  105.85  3.000
 0XL  H15  CBA  CBD  109.69  3.000
 0XL  H14  CBA  CBD  108.85  3.000
 0XL  H15  CBA  CAD  107.68  3.000
 0XL  H14  CBA  CAD  108.69  3.000
 0XL  CBD  CBA  CAD  115.64  3.000
 0XL  H22  CBD  H21  107.16  3.000
 0XL  H22  CBD  H20  107.44  3.000
 0XL  H21  CBD  H20  107.52  3.000
 0XL  H22  CBD  CBA  110.50  3.000
 0XL  H21  CBD  CBA  111.97  3.000
 0XL  H20  CBD  CBA  112.00  3.000
 0XL  H25  CBE  H24  107.07  3.000
 0XL  H25  CBE  H23  106.89  3.000
 0XL  H24  CBE  H23  107.49  3.000
 0XL  H25  CBE  CAZ  110.58  3.000
 0XL  H24  CBE  CAZ  111.92  3.000
 0XL  H23  CBE  CAZ  112.59  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
 0XL  Var_01  CBE  CAZ  CAD  CAE  -175.95  30.0  3
 0XL  Var_02  CBD  CBA  CAD  CAE    66.50  30.0  3
 0XL  Var_03  OAG  CAE  CAD  CAZ    20.05  30.0  3
 0XL  Var_04  H23  CBE  CAZ  CAD   -55.02  30.0  3
 0XL  Var_05  H20  CBD  CBA  CAD   -58.01  30.0  3
 0XL  Var_06  H10  NAC  CAD  CAE  -178.82  30.0  3

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
 0XL  plan-1  CAD  0.020
 0XL  plan-1  CAE  0.020
 0XL  plan-1  OAG  0.020
 0XL  plan-1  OXT  0.020

