# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:42:06 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: [(2~{S})-2-azanylhexyl]carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N)CNC(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
 UZN  UZN  '[(2~{S})-2-azanylhexyl]carbamic acid'  L-peptide  26  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZN
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
 UZN  CA   C  CH1    0  -0.090  -28.1444  39.2179  -12.2927
 UZN  C    C  C      0   0.498  -29.8394  41.2400  -14.3268
 UZN  O    O  O      0  -0.640  -30.2071  41.6344  -13.1991
 UZN  CB   C  CH2    0  -0.406  -27.1502  39.1706  -11.1384
 UZN  CG   C  CH2    0  -0.428  -27.4057  38.0789  -10.1009
 UZN  CD   C  CH2    0  -0.425  -28.7769  38.1490   -9.4371
 UZN  CE   C  CH3    0  -0.657  -28.9364  37.1270   -8.3198
 UZN  C2   C  CH2    0  -0.241  -27.7653  40.3345  -13.2651
 UZN  N1   N  NH2    0  -0.812  -28.1520  37.9500  -13.0139
 UZN  N2   N  NH1    0  -0.670  -28.6709  40.4595  -14.3786
 UZN  OXT  O  OC    -1  -0.656  -30.4064  41.4444  -15.4224
 UZN  H1   H  HCH1   0   0.191  -29.1348  39.4711  -11.8882
 UZN  H2   H  HCH2   0   0.207  -26.1421  39.0431  -11.5479
 UZN  H3   H  HCH2   0   0.204  -27.1594  40.1436  -10.6350
 UZN  H4   H  HCH2   0   0.207  -27.2739  37.0913  -10.5554
 UZN  H5   H  HCH2   0   0.217  -26.6340  38.1502   -9.3276
 UZN  H6   H  HCH2   0   0.209  -28.9362  39.1564   -9.0394
 UZN  H7   H  HCH2   0   0.216  -29.5617  37.9912  -10.1825
 UZN  H8   H  HCH3   0   0.224  -29.9253  37.1816   -7.8634
 UZN  H9   H  HCH3   0   0.214  -28.8016  36.1104   -8.6941
 UZN  H10  H  HCH3   0   0.214  -28.1986  37.2870   -7.5314
 UZN  H11  H  HCH2   0   0.206  -26.7693  40.1168  -13.6620
 UZN  H12  H  HCH2   0   0.199  -27.6864  41.2727  -12.7062
 UZN  H13  H  HNH2   0   0.338  -28.6080  37.2384  -12.4561
 UZN  H14  H  HNH2   0   0.333  -28.7386  38.0652  -13.8329
 UZN  H16  H  HNH1   0   0.346  -28.2702  40.3440  -15.2936

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
 UZN  C   O    deloc   1.231  0.020  1.231
 UZN  C   N2   single  1.406  0.020  1.406
 UZN  N2  C2   single  1.441  0.020  1.441
 UZN  C2  CA   single  1.528  0.020  1.528
 UZN  N1  CA   single  1.459  0.020  1.459
 UZN  CA  CB   single  1.521  0.033  1.521
 UZN  CB  CG   single  1.528  0.020  1.528
 UZN  CG  CD   single  1.525  0.020  1.525
 UZN  CD  CE   single  1.523  0.020  1.523
 UZN  C   OXT  deloc   1.250  0.020  1.250
 UZN  CA  H1   single  0.970  0.020  1.090
 UZN  CB  H2   single  0.970  0.020  1.090
 UZN  CB  H3   single  0.970  0.020  1.090
 UZN  CG  H4   single  0.970  0.020  1.090
 UZN  CG  H5   single  0.970  0.020  1.090
 UZN  CD  H6   single  0.970  0.020  1.090
 UZN  CD  H7   single  0.970  0.020  1.090
 UZN  CE  H8   single  0.970  0.020  1.090
 UZN  CE  H9   single  0.970  0.020  1.090
 UZN  CE  H10  single  0.970  0.020  1.090
 UZN  C2  H11  single  0.970  0.020  1.090
 UZN  C2  H12  single  0.970  0.020  1.090
 UZN  N1  H13  single  0.890  0.020  1.040
 UZN  N1  H14  single  0.890  0.020  1.040
 UZN  N2  H16  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
 UZN  H1   CA  N1   112.18  3.000
 UZN  H1   CA  C2   106.81  3.000
 UZN  N1   CA  C2   108.77  3.000
 UZN  H1   CA  CB   108.42  3.000
 UZN  N1   CA  CB   110.54  3.000
 UZN  C2   CA  CB   110.04  3.000
 UZN  OXT  C   N2   115.80  3.000
 UZN  OXT  C   O    127.26  3.000
 UZN  N2   C   O    116.93  3.000
 UZN  H3   CB  H2   106.43  3.000
 UZN  H3   CB  CG   108.74  3.000
 UZN  H2   CB  CG   108.94  3.000
 UZN  H3   CB  CA   108.36  3.000
 UZN  H2   CB  CA   108.71  3.000
 UZN  CG   CB  CA   115.31  3.000
 UZN  H5   CG  H4   105.49  3.000
 UZN  H5   CG  CD   108.86  3.000
 UZN  H4   CG  CD   109.29  3.000
 UZN  H5   CG  CB   108.38  3.000
 UZN  H4   CG  CB   110.03  3.000
 UZN  CD   CG  CB   114.40  3.000
 UZN  H7   CD  H6   106.02  3.000
 UZN  H7   CD  CE   109.15  3.000
 UZN  H6   CD  CE   109.62  3.000
 UZN  H7   CD  CG   109.99  3.000
 UZN  H6   CD  CG   109.35  3.000
 UZN  CE   CD  CG   112.50  3.000
 UZN  H10  CE  H9   107.50  3.000
 UZN  H10  CE  H8   107.65  3.000
 UZN  H9   CE  H8   107.58  3.000
 UZN  H10  CE  CD   111.15  3.000
 UZN  H9   CE  CD   111.13  3.000
 UZN  H8   CE  CD   111.62  3.000
 UZN  H12  C2  H11  106.87  3.000
 UZN  H12  C2  N2   111.44  3.000
 UZN  H11  C2  N2   108.01  3.000
 UZN  H12  C2  CA   108.61  3.000
 UZN  H11  C2  CA   108.13  3.000
 UZN  N2   C2  CA   113.53  3.000
 UZN  H14  N1  H13  105.32  3.000
 UZN  H14  N1  CA   107.68  3.000
 UZN  H13  N1  CA   109.93  3.000
 UZN  H16  N2  C2   116.29  3.000
 UZN  H16  N2  C    115.37  3.000
 UZN  C2   N2  C    122.82  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
 UZN  Var_01  C   N2  C2  CA    87.00  30.0  1
 UZN  Var_02  CD  CG  CB  CA   -58.12  30.0  3
 UZN  Var_03  C2  N2  C   O    -12.87  30.0  2
 UZN  Var_04  CE  CD  CG  CB  -174.52  30.0  3
 UZN  Var_05  H8  CE  CD  CG  -179.32  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
 UZN  chir_01  CA  C2  N1  CB  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
 UZN  plan-1  C    0.020
 UZN  plan-1  O    0.020
 UZN  plan-1  N2   0.020
 UZN  plan-1  OXT  0.020

