# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:04:48 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC[C@@H](O)[C@H](N)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
 CUW  CUW  '(2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid'  ligand  24  11  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CUW
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
 CUW  N    N  NH2    0  -0.812  -1.5041   1.8633  -0.0933
 CUW  CA   C  CH1    0  -0.230  -1.3444   0.5050  -0.5820
 CUW  C    C  C      0   0.410  -2.6157  -0.3295  -0.3013
 CUW  OXT  O  OC     0  -0.619  -2.6955  -1.4142  -0.9119
 CUW  CB   C  CH1    0   0.023  -0.1279  -0.2486  -0.0108
 CUW  OB   O  OH1    0  -0.671  -0.2296  -0.3895   1.3944
 CUW  CG   C  CH2    0  -0.454   1.1992   0.3734  -0.4366
 CUW  CD   C  CH2    0  -0.420   2.4239  -0.3519   0.1055
 CUW  CE   C  CH2    0  -0.271   3.7208   0.2132  -0.4526
 CUW  NZ   N  NH2    0  -0.801   4.8768  -0.4618   0.1205
 CUW  O    O  O     -1  -0.601  -3.4390   0.1236   0.5170
 CUW  H1   H  HNH2   0   0.334  -1.9819   1.8519   0.7976
 CUW  H2   H  HNH2   0   0.336  -0.6189   2.3384   0.0224
 CUW  H4   H  HCH1   0   0.208  -1.2063   0.5355  -1.6702
 CUW  H6   H  HCH1   0   0.215  -0.1603  -1.2670  -0.4089
 CUW  H7   H  HOH1   0   0.428  -0.3013   0.4929   1.7743
 CUW  H8   H  HCH2   0   0.218   1.2305   0.3732  -1.5314
 CUW  H9   H  HCH2   0   0.207   1.2516   1.4278  -0.1372
 CUW  H10  H  HCH2   0   0.215   2.4488  -0.2889   1.1957
 CUW  H11  H  HCH2   0   0.209   2.3572  -1.4175  -0.1432
 CUW  H12  H  HCH2   0   0.185   3.6856   0.1654  -1.5512
 CUW  H13  H  HCH2   0   0.209   3.7859   1.2752  -0.1981
 CUW  H14  H  HNH2   0   0.336   4.8836  -1.4275  -0.1851
 CUW  H15  H  HNH2   0   0.344   5.7246  -0.0543  -0.2528

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
 CUW  NZ  CE   single  1.456  0.020  1.456
 CUW  O   C    deloc   1.246  0.020  1.246
 CUW  CD  CE   single  1.521  0.020  1.521
 CUW  CD  CG   single  1.523  0.020  1.523
 CUW  C   CA   single  1.546  0.020  1.546
 CUW  C   OXT  deloc   1.247  0.020  1.247
 CUW  CA  CB   single  1.541  0.020  1.541
 CUW  CA  N    single  1.452  0.020  1.452
 CUW  CG  CB   single  1.526  0.020  1.526
 CUW  CB  OB   single  1.416  0.020  1.416
 CUW  N   H1   single  0.890  0.020  1.040
 CUW  N   H2   single  0.890  0.020  1.040
 CUW  CA  H4   single  0.970  0.020  1.090
 CUW  CB  H6   single  0.970  0.020  1.090
 CUW  OB  H7   single  0.850  0.020  0.980
 CUW  CG  H8   single  0.970  0.020  1.090
 CUW  CG  H9   single  0.970  0.020  1.090
 CUW  CD  H10  single  0.970  0.020  1.090
 CUW  CD  H11  single  0.970  0.020  1.090
 CUW  CE  H12  single  0.970  0.020  1.090
 CUW  CE  H13  single  0.970  0.020  1.090
 CUW  NZ  H14  single  0.890  0.020  1.040
 CUW  NZ  H15  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
 CUW  H2   N   H1   108.55  3.000
 CUW  H2   N   CA   112.44  3.000
 CUW  H1   N   CA   109.75  3.000
 CUW  H4   CA  CB   106.37  3.000
 CUW  H4   CA  C    107.37  3.000
 CUW  CB   CA  C    108.54  3.000
 CUW  H4   CA  N    108.75  3.000
 CUW  CB   CA  N    114.80  3.000
 CUW  C    CA  N    110.69  3.000
 CUW  O    C   OXT  126.54  3.000
 CUW  OXT  C   CA   115.66  3.000
 CUW  O    C   CA   117.79  3.000
 CUW  H6   CB  CG   107.68  3.000
 CUW  H6   CB  OB   105.45  3.000
 CUW  CG   CB  OB   112.33  3.000
 CUW  H6   CB  CA   107.28  3.000
 CUW  OB   CB  CA   111.09  3.000
 CUW  CG   CB  CA   112.57  3.000
 CUW  H7   OB  CB   107.79  3.000
 CUW  H9   CG  H8   105.75  3.000
 CUW  H9   CG  CD   108.79  3.000
 CUW  H8   CG  CD   109.44  3.000
 CUW  H9   CG  CB   110.91  3.000
 CUW  H8   CG  CB   107.68  3.000
 CUW  CD   CG  CB   113.94  3.000
 CUW  H11  CD  H10  106.49  3.000
 CUW  H11  CD  CE   109.26  3.000
 CUW  H10  CD  CE   108.99  3.000
 CUW  H11  CD  CG   109.46  3.000
 CUW  H10  CD  CG   110.25  3.000
 CUW  CE   CD  CG   112.22  3.000
 CUW  H13  CE  H12  106.04  3.000
 CUW  H13  CE  NZ   108.13  3.000
 CUW  H12  CE  NZ   113.47  3.000
 CUW  H13  CE  CD   109.03  3.000
 CUW  H12  CE  CD   108.85  3.000
 CUW  NZ   CE  CD   111.12  3.000
 CUW  H15  NZ  H14  105.48  3.000
 CUW  H15  NZ  CE   109.46  3.000
 CUW  H14  NZ  CE   109.18  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
 CUW  Var_01  CE   CD  CG  CB  174.28  30.0  1
 CUW  Var_02  NZ   CE  CD  CG  177.77  30.0  3
 CUW  Var_03  H14  NZ  CE  CD   66.16  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
 CUW  chir_01  CA  C   CB  N   positiv
 CUW  chir_02  CB  OB  CA  CG  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
 CUW  plan-1  CA   0.020
 CUW  plan-1  C    0.020
 CUW  plan-1  OXT  0.020
 CUW  plan-1  O    0.020

