# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:54:29 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: [(2~{R})-1-azanylpropan-2-yl]carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CN)NC(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
 UIA  UIA  '[(2~{R})-1-azanylpropan-2-yl]carbamic acid'  L-peptide  17  8  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_UIA
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
 UIA  CA   C  CH2    0  -0.283  -27.1800  33.3766  -18.8956
 UIA  C    C  C      0   0.501  -26.4395  33.6771  -15.7901
 UIA  O    O  O      0  -0.643  -27.5173  34.3053  -15.7070
 UIA  CB   C  CH3    0  -0.658  -27.3126  30.9422  -18.2153
 UIA  C2   C  CH1    0  -0.068  -27.3590  32.3882  -17.7376
 UIA  N1   N  NH2    0  -0.802  -25.8813  33.2283  -19.5387
 UIA  N2   N  NH1    0  -0.661  -26.4001  32.5801  -16.6726
 UIA  H1   H  HCH2   0   0.193  -27.3619  34.3883  -18.5089
 UIA  H2   H  HCH2   0   0.204  -27.9579  33.1828  -19.6401
 UIA  H4   H  HCH3   0   0.221  -27.5287  30.2547  -17.3966
 UIA  H5   H  HCH3   0   0.216  -28.0486  30.7687  -19.0018
 UIA  H6   H  HCH3   0   0.214  -26.3325  30.6853  -18.6205
 UIA  H7   H  HCH1   0   0.210  -28.3511  32.5759  -17.3216
 UIA  H8   H  HNH2   0   0.343  -25.8049  33.8897  -20.3004
 UIA  H9   H  HNH2   0   0.331  -25.1575  33.4928  -18.8815
 UIA  H11  H  HNH1   0   0.336  -25.4757  32.2213  -16.8568
 UIA  OXT  O  OC    -1  -0.654  -25.3905  33.8903  -15.1433

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
 UIA  N1  CA   single  1.457  0.020  1.457
 UIA  CA  C2   single  1.533  0.020  1.533
 UIA  CB  C2   single  1.524  0.020  1.524
 UIA  C2  N2   single  1.446  0.020  1.446
 UIA  N2  C    single  1.408  0.020  1.408
 UIA  C   O    deloc   1.231  0.020  1.231
 UIA  CA  H1   single  0.970  0.020  1.090
 UIA  CA  H2   single  0.970  0.020  1.090
 UIA  CB  H4   single  0.970  0.020  1.090
 UIA  CB  H5   single  0.970  0.020  1.090
 UIA  CB  H6   single  0.970  0.020  1.090
 UIA  C2  H7   single  0.970  0.020  1.090
 UIA  N1  H8   single  0.890  0.020  1.040
 UIA  N1  H9   single  0.890  0.020  1.040
 UIA  N2  H11  single  0.890  0.020  1.040
 UIA  C   OXT  deloc   1.251  0.020  1.251

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
 UIA  H2   CA  H1  106.56  3.000
 UIA  H2   CA  N1  108.39  3.000
 UIA  H1   CA  N1  113.39  3.000
 UIA  H2   CA  C2  108.47  3.000
 UIA  H1   CA  C2  107.97  3.000
 UIA  N1   CA  C2  111.84  3.000
 UIA  OXT  C   N2  115.68  3.000
 UIA  OXT  C   O   127.09  3.000
 UIA  N2   C   O   117.20  3.000
 UIA  H6   CB  H5  107.50  3.000
 UIA  H6   CB  H4  107.96  3.000
 UIA  H5   CB  H4  107.89  3.000
 UIA  H6   CB  C2  111.55  3.000
 UIA  H5   CB  C2  110.88  3.000
 UIA  H4   CB  C2  110.91  3.000
 UIA  H7   C2  N2  107.40  3.000
 UIA  H7   C2  CB  108.08  3.000
 UIA  N2   C2  CB  109.67  3.000
 UIA  H7   C2  CA  106.45  3.000
 UIA  N2   C2  CA  113.17  3.000
 UIA  CB   C2  CA  111.81  3.000
 UIA  H9   N1  H8  105.30  3.000
 UIA  H9   N1  CA  108.91  3.000
 UIA  H8   N1  CA  109.46  3.000
 UIA  H11  N2  C2  115.22  3.000
 UIA  H11  N2  C   114.65  3.000
 UIA  C2   N2  C   123.11  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
 UIA  Var_01  C2  N2  C   O    18.66  30.0  2
 UIA  Var_02  H8  N1  CA  C2  179.49  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
 UIA  chir_01  C2  CA  CB  N2  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
 UIA  plan-1  C    0.020
 UIA  plan-1  O    0.020
 UIA  plan-1  N2   0.020
 UIA  plan-1  OXT  0.020

