# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:15:22 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  30  12  .  2021-08-07  2021-08-07  
;
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  -0.612   4.5660  -1.1135  -0.5962
 CWF  CAK  C  C      0   0.407   4.5211  -0.0410   0.0389
 CWF  OAD  O  OC    -1  -0.633   5.4976   0.5609   0.5353
 CWF  CAI  C  CH2    0  -0.574   3.1491   0.6323   0.2147
 CWF  CAG  C  CH2    0  -0.403   1.9353  -0.2529  -0.0187
 CWF  CAE  C  CH2    0  -0.408   0.6186   0.4883   0.1812
 CWF  CAF  C  CH2    0  -0.410  -0.6079  -0.3927  -0.0192
 CWF  CAH  C  CH2    0  -0.403  -1.9243   0.3445   0.1957
 CWF  CAJ  C  CH2    0  -0.405  -3.1391  -0.5544   0.0086
 CWF  CAL  C  CH1    0  -0.096  -4.4810   0.1142   0.2954
 CWF  CAA  C  CH3    0  -0.661  -5.6164  -0.9055   0.2124
 CWF  NAB  N  NH2    0  -0.785  -4.6678   1.2650  -0.5827
 CWF  H2   H  HCH2   0   0.207   3.0999   1.0737   1.2157
 CWF  H3   H  HCH2   0   0.219   3.1109   1.4868  -0.4737
 CWF  H4   H  HCH2   0   0.201   1.9676  -0.6687  -1.0294
 CWF  H5   H  HCH2   0   0.198   1.9680  -1.1112   0.6609
 CWF  H6   H  HCH2   0   0.200   0.5922   0.9192   1.1888
 CWF  H7   H  HCH2   0   0.201   0.5721   1.3384  -0.5093
 CWF  H8   H  HCH2   0   0.203  -0.5897  -0.8173  -1.0295
 CWF  H9   H  HCH2   0   0.202  -0.5556  -1.2458   0.6668
 CWF  H10  H  HCH2   0   0.200  -1.9397   0.7671   1.2070
 CWF  H11  H  HCH2   0   0.210  -1.9843   1.1946  -0.4887
 CWF  H12  H  HCH2   0   0.203  -3.1509  -0.9517  -1.0145
 CWF  H13  H  HCH2   0   0.211  -3.0462  -1.4252   0.6660
 CWF  H14  H  HCH1   0   0.209  -4.4483   0.5011   1.3208
 CWF  H15  H  HCH3   0   0.223  -6.5791  -0.4427   0.4377
 CWF  H16  H  HCH3   0   0.211  -5.6791  -1.3334  -0.7916
 CWF  H17  H  HCH3   0   0.216  -5.4708  -1.7279   0.9154
 CWF  H18  H  HNH2   0   0.329  -4.7373   0.9387  -1.5410
 CWF  H19  H  HNH2   0   0.340  -5.5625   1.6959  -0.3813

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  1.526  0.020  1.526
 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  1.538  0.020  1.538
 CWF  OAC  CAK  deloc   1.247  0.020  1.247
 CWF  CAK  OAD  deloc   1.250  0.020  1.250
 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  116.15  3.000
 CWF  OAD  CAK  OAC  126.03  3.000
 CWF  CAI  CAK  OAC  117.81  3.000
 CWF  H3   CAI  H2   104.93  3.000
 CWF  H3   CAI  CAG  109.21  3.000
 CWF  H2   CAI  CAG  109.82  3.000
 CWF  H3   CAI  CAK  107.46  3.000
 CWF  H2   CAI  CAK  108.72  3.000
 CWF  CAG  CAI  CAK  116.09  3.000
 CWF  H5   CAG  H4   105.94  3.000
 CWF  H5   CAG  CAE  109.00  3.000
 CWF  H4   CAG  CAE  109.37  3.000
 CWF  H5   CAG  CAI  109.71  3.000
 CWF  H4   CAG  CAI  109.86  3.000
 CWF  CAE  CAG  CAI  112.74  3.000
 CWF  H7   CAE  H6   105.85  3.000
 CWF  H7   CAE  CAF  109.36  3.000
 CWF  H6   CAE  CAF  109.20  3.000
 CWF  H7   CAE  CAG  109.34  3.000
 CWF  H6   CAE  CAG  109.42  3.000
 CWF  CAF  CAE  CAG  113.39  3.000
 CWF  H9   CAF  H8   105.94  3.000
 CWF  H9   CAF  CAH  109.24  3.000
 CWF  H8   CAF  CAH  109.37  3.000
 CWF  H9   CAF  CAE  109.23  3.000
 CWF  H8   CAF  CAE  109.39  3.000
 CWF  CAH  CAF  CAE  113.40  3.000
 CWF  H11  CAH  H10  106.09  3.000
 CWF  H11  CAH  CAJ  109.78  3.000
 CWF  H10  CAH  CAJ  109.25  3.000
 CWF  H11  CAH  CAF  109.59  3.000
 CWF  H10  CAH  CAF  109.19  3.000
 CWF  CAJ  CAH  CAF  112.72  3.000
 CWF  H13  CAJ  H12  105.82  3.000
 CWF  H13  CAJ  CAL  108.07  3.000
 CWF  H12  CAJ  CAL  108.91  3.000
 CWF  H13  CAJ  CAH  109.15  3.000
 CWF  H12  CAJ  CAH  109.68  3.000
 CWF  CAL  CAJ  CAH  114.81  3.000
 CWF  H14  CAL  NAB  106.75  3.000
 CWF  H14  CAL  CAA  107.96  3.000
 CWF  NAB  CAL  CAA  113.47  3.000
 CWF  H14  CAL  CAJ  107.70  3.000
 CWF  NAB  CAL  CAJ  110.17  3.000
 CWF  CAA  CAL  CAJ  110.53  3.000
 CWF  H17  CAA  H16  107.71  3.000
 CWF  H17  CAA  H15  107.70  3.000
 CWF  H16  CAA  H15  107.75  3.000
 CWF  H17  CAA  CAL  111.63  3.000
 CWF  H16  CAA  CAL  110.71  3.000
 CWF  H15  CAA  CAL  111.16  3.000
 CWF  H19  NAB  H18  105.30  3.000
 CWF  H19  NAB  CAL  109.19  3.000
 CWF  H18  NAB  CAL  108.87  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  Var_01  CAG  CAI  CAK  OAC    18.06  30.0  2
 CWF  Var_02  CAE  CAG  CAI  CAK   179.75  30.0  1
 CWF  Var_03  CAF  CAE  CAG  CAI  -178.74  30.0  1
 CWF  Var_04  CAH  CAF  CAE  CAG   179.36  30.0  1
 CWF  Var_05  CAJ  CAH  CAF  CAE  -179.28  30.0  1
 CWF  Var_06  CAL  CAJ  CAH  CAF   176.47  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

