# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:46:03 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CCF)CCCC(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
 DLT  DLT  3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium  ligand  29  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_DLT
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
 DLT  CAF   C  CH2   0  -0.390  -2.4252  -0.6967   0.0122
 DLT  CAE   C  CH2   0  -0.016  -3.8052  -0.0570   0.0177
 DLT  CAA   C  CH3   0  -0.565  -1.3105   1.1140  -1.2178
 DLT  CAH   C  CH3   0  -0.566  -1.3193   1.1351   1.2175
 DLT  CAJ   C  CH2   0  -0.305  -0.0210  -0.5813   0.0194
 DLT  CAK   C  CH2   0  -0.488   1.2898   0.1829   0.0015
 DLT  CAL   C  CH2   0  -0.578   2.4295  -0.8260   0.0152
 DLT  CAM   C  C     0   0.557   3.7834  -0.1698  -0.0086
 DLT  N3    N  NT    1  -0.404  -1.2734   0.2654   0.0075
 DLT  OAC   O  OH1   0  -0.594   4.7603  -1.0685   0.0043
 DLT  F26   F  F     0  -0.363  -4.7049  -1.1117   0.0236
 DLT  OAB   O  O     0  -0.440   3.9765   1.0193  -0.0360
 DLT  HAF1  H  HCH2  0   0.318  -2.3123  -1.3244   0.8964
 DLT  HAF2  H  HCH2  0   0.318  -2.3194  -1.3250  -0.8723
 DLT  HAE1  H  HCH2  0   0.238  -3.9837   0.5477   0.9056
 DLT  HAE2  H  HCH2  0   0.238  -3.9923   0.5442  -0.8709
 DLT  HAA1  H  HCH3  0   0.300  -2.2235   1.7012  -1.2294
 DLT  HAA2  H  HCH3  0   0.306  -0.4652   1.7937  -1.2130
 DLT  HAA3  H  HCH3  0   0.301  -1.2694   0.4744  -2.0958
 DLT  HAH1  H  HCH3  0   0.301  -1.3114   0.5101   2.1068
 DLT  HAH2  H  HCH3  0   0.307  -0.4597   1.7966   1.2201
 DLT  HAH3  H  HCH3  0   0.300  -2.2198   1.7408   1.1991
 DLT  HAJ1  H  HCH2  0   0.306  -0.0915  -1.2335  -0.8518
 DLT  HAJ2  H  HCH2  0   0.306  -0.0865  -1.2033   0.9128
 DLT  HAK1  H  HCH2  0   0.272   1.3699   0.8050  -0.8899
 DLT  HAK2  H  HCH2  0   0.272   1.3772   0.8358   0.8699
 DLT  HAL1  H  HCH2  0   0.293   2.3737  -1.4641   0.9021
 DLT  HAL2  H  HCH2  0   0.293   2.3610  -1.5011  -0.8429
 DLT  HAC   H  HOH1  0   0.482   5.6215  -0.6244  -0.0124

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
 DLT  CAF  CAE   single  1.521  0.020  1.521
 DLT  CAF  N3    single  1.501  0.020  1.501
 DLT  CAE  F26   single  1.386  0.020  1.386
 DLT  CAA  N3    single  1.491  0.020  1.491
 DLT  CAH  N3    single  1.491  0.020  1.491
 DLT  CAJ  CAK   single  1.517  0.020  1.517
 DLT  CAJ  N3    single  1.512  0.020  1.512
 DLT  CAK  CAL   single  1.522  0.020  1.522
 DLT  CAL  CAM   single  1.505  0.020  1.505
 DLT  CAM  OAB   double  1.205  0.020  1.205
 DLT  CAM  OAC   single  1.327  0.020  1.327
 DLT  CAF  HAF1  single  0.970  0.020  1.090
 DLT  CAF  HAF2  single  0.970  0.020  1.090
 DLT  CAE  HAE1  single  0.970  0.020  1.090
 DLT  CAE  HAE2  single  0.970  0.020  1.090
 DLT  CAA  HAA1  single  0.970  0.020  1.090
 DLT  CAA  HAA2  single  0.970  0.020  1.090
 DLT  CAA  HAA3  single  0.970  0.020  1.090
 DLT  CAH  HAH1  single  0.970  0.020  1.090
 DLT  CAH  HAH2  single  0.970  0.020  1.090
 DLT  CAH  HAH3  single  0.970  0.020  1.090
 DLT  CAJ  HAJ1  single  0.970  0.020  1.090
 DLT  CAJ  HAJ2  single  0.970  0.020  1.090
 DLT  CAK  HAK1  single  0.970  0.020  1.090
 DLT  CAK  HAK2  single  0.970  0.020  1.090
 DLT  CAL  HAL1  single  0.970  0.020  1.090
 DLT  CAL  HAL2  single  0.970  0.020  1.090
 DLT  OAC  HAC   single  0.850  0.020  0.980

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
 DLT  HAF2  CAF  HAF1  108.43  3.000
 DLT  HAF2  CAF  N3    107.01  3.000
 DLT  HAF1  CAF  N3    106.99  3.000
 DLT  HAF2  CAF  CAE   109.48  3.000
 DLT  HAF1  CAF  CAE   109.46  3.000
 DLT  N3    CAF  CAE   115.26  3.000
 DLT  HAE2  CAE  HAE1  109.30  3.000
 DLT  HAE2  CAE  F26   108.18  3.000
 DLT  HAE1  CAE  F26   108.22  3.000
 DLT  HAE2  CAE  CAF   112.64  3.000
 DLT  HAE1  CAE  CAF   112.66  3.000
 DLT  F26   CAE  CAF   105.60  3.000
 DLT  HAA3  CAA  HAA2  110.05  3.000
 DLT  HAA3  CAA  HAA1  109.96  3.000
 DLT  HAA2  CAA  HAA1  108.45  3.000
 DLT  HAA3  CAA  N3    109.15  3.000
 DLT  HAA2  CAA  N3    109.49  3.000
 DLT  HAA1  CAA  N3    109.73  3.000
 DLT  HAH3  CAH  HAH2  108.49  3.000
 DLT  HAH3  CAH  HAH1  109.92  3.000
 DLT  HAH2  CAH  HAH1  110.05  3.000
 DLT  HAH3  CAH  N3    109.72  3.000
 DLT  HAH2  CAH  N3    109.47  3.000
 DLT  HAH1  CAH  N3    109.17  3.000
 DLT  HAJ2  CAJ  HAJ1  108.03  3.000
 DLT  HAJ2  CAJ  N3    106.03  3.000
 DLT  HAJ1  CAJ  N3    105.97  3.000
 DLT  HAJ2  CAJ  CAK   110.41  3.000
 DLT  HAJ1  CAJ  CAK   110.34  3.000
 DLT  N3    CAJ  CAK   115.69  3.000
 DLT  HAK2  CAK  HAK1  107.68  3.000
 DLT  HAK2  CAK  CAL   109.26  3.000
 DLT  HAK1  CAK  CAL   109.31  3.000
 DLT  HAK2  CAK  CAJ   111.19  3.000
 DLT  HAK1  CAK  CAJ   111.14  3.000
 DLT  CAL   CAK  CAJ   108.23  3.000
 DLT  HAL2  CAL  HAL1  105.83  3.000
 DLT  HAL2  CAL  CAM   108.24  3.000
 DLT  HAL1  CAL  CAM   108.24  3.000
 DLT  HAL2  CAL  CAK   110.80  3.000
 DLT  HAL1  CAL  CAK   110.84  3.000
 DLT  CAM   CAL  CAK   112.61  3.000
 DLT  OAB   CAM  OAC   123.39  3.000
 DLT  OAC   CAM  CAL   111.52  3.000
 DLT  OAB   CAM  CAL   125.09  3.000
 DLT  CAJ   N3   CAH   110.23  3.000
 DLT  CAJ   N3   CAA   110.24  3.000
 DLT  CAH   N3   CAA   109.53  3.000
 DLT  CAJ   N3   CAF   106.06  3.000
 DLT  CAH   N3   CAF   110.35  3.000
 DLT  CAA   N3   CAF   110.38  3.000
 DLT  HAC   OAC  CAM   110.10  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
 DLT  CONST_01  HAC   OAC  CAM  CAL   180.00   0.0  0
 DLT  Var_01    CAK   CAJ  N3   CAF   179.34  30.0  1
 DLT  Var_02    CAA   N3   CAF  CAE   -61.26  30.0  3
 DLT  Var_03    CAM   CAL  CAK  CAJ   179.69  30.0  3
 DLT  Var_04    OAB   CAM  CAL  CAK    -0.02  30.0  3
 DLT  Var_05    N3    CAJ  CAK  CAL  -179.94  30.0  1
 DLT  Var_06    F26   CAE  CAF  N3   -179.90  30.0  3
 DLT  Var_07    HAA1  CAA  N3   CAF    61.85  30.0  3
 DLT  Var_08    HAH1  CAH  N3   CAF    57.20  30.0  3

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
 DLT  plan-1  CAL  0.020
 DLT  plan-1  CAM  0.020
 DLT  plan-1  OAC  0.020
 DLT  plan-1  OAB  0.020
 DLT  plan-1  HAC  0.020

