# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:38:03 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (8~{S})-8-azanylnonanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)CCCCCCC(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
 CWF  CWF  '(8~{S})-8-azanylnonanoic acid'  ligand  31  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWF
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
 CWF  OAC  O  O     0  -0.447   4.5939  -1.2356  -0.4050
 CWF  CAK  C  C     0   0.549   4.4611  -0.0986  -0.0250
 CWF  OAD  O  OH1   0  -0.599   5.4937   0.6932   0.2544
 CWF  CAI  C  CH2   0  -0.579   3.1471   0.6001   0.1858
 CWF  CAG  C  CH2   0  -0.417   1.9334  -0.2871  -0.0352
 CWF  CAE  C  CH2   0  -0.414   0.6291   0.4698   0.1822
 CWF  CAF  C  CH2   0  -0.412  -0.6021  -0.4025  -0.0251
 CWF  CAH  C  CH2   0  -0.404  -1.9125   0.3410   0.2034
 CWF  CAJ  C  CH2   0  -0.405  -3.1321  -0.5486   0.0050
 CWF  CAL  C  CH1   0  -0.097  -4.4702   0.1238   0.3009
 CWF  CAA  C  CH3   0  -0.661  -5.6113  -0.8879   0.2012
 CWF  NAB  N  NH2   0  -0.785  -4.6494   1.2892  -0.5593
 CWF  H1   H  HOH1  0   0.477   6.3237   0.2162   0.1074
 CWF  H2   H  HCH2  0   0.273   3.1398   1.0182   1.1973
 CWF  H3   H  HCH2  0   0.276   3.1187   1.4651  -0.4859
 CWF  H4   H  HCH2  0   0.224   1.9509  -0.6963  -1.0488
 CWF  H5   H  HCH2  0   0.224   1.9725  -1.1423   0.6451
 CWF  H6   H  HCH2  0   0.211   0.6132   0.8853   1.1957
 CWF  H7   H  HCH2  0   0.211   0.5878   1.3274  -0.4981
 CWF  H8   H  HCH2  0   0.207  -0.5889  -0.8133  -1.0407
 CWF  H9   H  HCH2  0   0.206  -0.5524  -1.2638   0.6505
 CWF  H10  H  HCH2  0   0.202  -1.9230   0.7481   1.2208
 CWF  H11  H  HCH2  0   0.212  -1.9689   1.2009  -0.4688
 CWF  H12  H  HCH2  0   0.204  -3.1463  -0.9321  -1.0233
 CWF  H13  H  HCH2  0   0.212  -3.0442  -1.4286   0.6506
 CWF  H14  H  HCH1  0   0.210  -4.4360   0.4949   1.3321
 CWF  H15  H  HCH3  0   0.224  -6.5715  -0.4228   0.4327
 CWF  H16  H  HCH3  0   0.211  -5.6757  -1.2998  -0.8094
 CWF  H17  H  HCH3  0   0.216  -5.4716  -1.7220   0.8912
 CWF  H18  H  HNH2  0   0.329  -4.7251   0.9782  -1.5222
 CWF  H19  H  HNH2  0   0.341  -5.5396   1.7245  -0.3480

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
 CWF  CAA  CAL  single  1.528  0.020  1.528
 CWF  NAB  CAL  single  1.459  0.020  1.459
 CWF  CAL  CAJ  single  1.527  0.020  1.527
 CWF  CAJ  CAH  single  1.523  0.020  1.523
 CWF  CAH  CAF  single  1.524  0.020  1.524
 CWF  CAF  CAE  single  1.523  0.020  1.523
 CWF  CAE  CAG  single  1.524  0.020  1.524
 CWF  CAG  CAI  single  1.520  0.020  1.520
 CWF  CAI  CAK  single  1.503  0.020  1.503
 CWF  OAC  CAK  double  1.206  0.020  1.206
 CWF  CAK  OAD  single  1.331  0.020  1.331
 CWF  OAD  H1   single  0.850  0.020  0.980
 CWF  CAI  H2   single  0.970  0.020  1.090
 CWF  CAI  H3   single  0.970  0.020  1.090
 CWF  CAG  H4   single  0.970  0.020  1.090
 CWF  CAG  H5   single  0.970  0.020  1.090
 CWF  CAE  H6   single  0.970  0.020  1.090
 CWF  CAE  H7   single  0.970  0.020  1.090
 CWF  CAF  H8   single  0.970  0.020  1.090
 CWF  CAF  H9   single  0.970  0.020  1.090
 CWF  CAH  H10  single  0.970  0.020  1.090
 CWF  CAH  H11  single  0.970  0.020  1.090
 CWF  CAJ  H12  single  0.970  0.020  1.090
 CWF  CAJ  H13  single  0.970  0.020  1.090
 CWF  CAL  H14  single  0.970  0.020  1.090
 CWF  CAA  H15  single  0.970  0.020  1.090
 CWF  CAA  H16  single  0.970  0.020  1.090
 CWF  CAA  H17  single  0.970  0.020  1.090
 CWF  NAB  H18  single  0.890  0.020  1.040
 CWF  NAB  H19  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
 CWF  CAI  CAK  OAD  111.85  3.000
 CWF  OAD  CAK  OAC  122.79  3.000
 CWF  CAI  CAK  OAC  125.36  3.000
 CWF  H1   OAD  CAK  109.88  3.000
 CWF  H3   CAI  H2   105.36  3.000
 CWF  H3   CAI  CAG  110.55  3.000
 CWF  H2   CAI  CAG  110.61  3.000
 CWF  H3   CAI  CAK  107.68  3.000
 CWF  H2   CAI  CAK  108.25  3.000
 CWF  CAG  CAI  CAK  113.98  3.000
 CWF  H5   CAG  H4   106.47  3.000
 CWF  H5   CAG  CAE  109.29  3.000
 CWF  H4   CAG  CAE  109.39  3.000
 CWF  H5   CAG  CAI  109.73  3.000
 CWF  H4   CAG  CAI  109.91  3.000
 CWF  CAE  CAG  CAI  111.90  3.000
 CWF  H7   CAE  H6   106.09  3.000
 CWF  H7   CAE  CAF  109.47  3.000
 CWF  H6   CAE  CAF  109.35  3.000
 CWF  H7   CAE  CAG  109.43  3.000
 CWF  H6   CAE  CAG  109.44  3.000
 CWF  CAF  CAE  CAG  112.83  3.000
 CWF  H9   CAF  H8   106.04  3.000
 CWF  H9   CAF  CAH  109.27  3.000
 CWF  H8   CAF  CAH  109.40  3.000
 CWF  H9   CAF  CAE  109.25  3.000
 CWF  H8   CAF  CAE  109.34  3.000
 CWF  CAH  CAF  CAE  113.28  3.000
 CWF  H11  CAH  H10  106.15  3.000
 CWF  H11  CAH  CAJ  109.77  3.000
 CWF  H10  CAH  CAJ  109.29  3.000
 CWF  H11  CAH  CAF  109.64  3.000
 CWF  H10  CAH  CAF  109.19  3.000
 CWF  CAJ  CAH  CAF  112.59  3.000
 CWF  H13  CAJ  H12  105.82  3.000
 CWF  H13  CAJ  CAL  108.07  3.000
 CWF  H12  CAJ  CAL  108.92  3.000
 CWF  H13  CAJ  CAH  109.17  3.000
 CWF  H12  CAJ  CAH  109.67  3.000
 CWF  CAL  CAJ  CAH  114.80  3.000
 CWF  H14  CAL  NAB  106.74  3.000
 CWF  H14  CAL  CAA  107.98  3.000
 CWF  NAB  CAL  CAA  113.48  3.000
 CWF  H14  CAL  CAJ  107.70  3.000
 CWF  NAB  CAL  CAJ  110.19  3.000
 CWF  CAA  CAL  CAJ  110.50  3.000
 CWF  H17  CAA  H16  107.70  3.000
 CWF  H17  CAA  H15  107.70  3.000
 CWF  H16  CAA  H15  107.74  3.000
 CWF  H17  CAA  CAL  111.66  3.000
 CWF  H16  CAA  CAL  110.71  3.000
 CWF  H15  CAA  CAL  111.15  3.000
 CWF  H19  NAB  H18  105.31  3.000
 CWF  H19  NAB  CAL  109.15  3.000
 CWF  H18  NAB  CAL  108.89  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
 CWF  CONST_01  H1   OAD  CAK  OAC     0.00   0.0  0
 CWF  Var_01    CAG  CAI  CAK  OAC     3.91  30.0  2
 CWF  Var_02    CAE  CAG  CAI  CAK  -179.65  30.0  1
 CWF  Var_03    CAF  CAE  CAG  CAI  -179.62  30.0  1
 CWF  Var_04    CAH  CAF  CAE  CAG   179.43  30.0  1
 CWF  Var_05    CAJ  CAH  CAF  CAE  -179.46  30.0  1
 CWF  Var_06    CAL  CAJ  CAH  CAF   176.59  30.0  1

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
 CWF  chir_01  CAL  CAA  NAB  CAJ  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
 CWF  plan-1  OAC  0.020
 CWF  plan-1  CAK  0.020
 CWF  plan-1  OAD  0.020
 CWF  plan-1  CAI  0.020
 CWF  plan-1  H1   0.020

