# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:31:13 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  28  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  -0.387  -2.4492  -0.6681   0.0195
 DLT  CAE   C  CH2    0  -0.016  -3.8131   0.0050   0.0245
 DLT  CAA   C  CH3    0  -0.563  -1.2947   1.1174  -1.2085
 DLT  CAH   C  CH3    0  -0.563  -1.2929   1.1307   1.2249
 DLT  CAJ   C  CH2    0  -0.301  -0.0380  -0.6125   0.0163
 DLT  CAK   C  CH2    0  -0.475   1.2946   0.1115   0.0050
 DLT  CAL   C  CH2    0  -0.585   2.4150  -0.9202   0.0083
 DLT  CAM   C  C      0   0.421   3.8385  -0.3286  -0.0146
 DLT  N3    N  NT     1  -0.402  -1.2748   0.2644   0.0130
 DLT  OAC   O  OC    -1  -0.625   4.7666  -1.1619   0.0013
 DLT  F26   F  F      0  -0.364  -4.7402  -1.0263   0.0284
 DLT  OAB   O  O      0  -0.603   3.9507   0.9112  -0.0494
 DLT  HAF1  H  HCH2   0   0.315  -2.3514  -1.2971   0.9046
 DLT  HAF2  H  HCH2   0   0.315  -2.3589  -1.2999  -0.8642
 DLT  HAE1  H  HCH2   0   0.237  -3.9768   0.6128   0.9134
 DLT  HAE2  H  HCH2   0   0.237  -3.9842   0.6124  -0.8632
 DLT  HAA1  H  HCH3   0   0.297  -2.1858   1.7374  -1.2095
 DLT  HAA2  H  HCH3   0   0.305  -0.4233   1.7634  -1.2098
 DLT  HAA3  H  HCH3   0   0.298  -1.2854   0.4799  -2.0890
 DLT  HAH1  H  HCH3   0   0.298  -1.2898   0.5028   2.1123
 DLT  HAH2  H  HCH3   0   0.305  -0.4180   1.7717   1.2214
 DLT  HAH3  H  HCH3   0   0.297  -2.1806   1.7552   1.2161
 DLT  HAJ1  H  HCH2   0   0.296  -0.1284  -1.2557  -0.8603
 DLT  HAJ2  H  HCH2   0   0.296  -0.1225  -1.2415   0.9035
 DLT  HAK1  H  HCH2   0   0.248   1.3908   0.7428  -0.8785
 DLT  HAK2  H  HCH2   0   0.248   1.3980   0.7584   0.8768
 DLT  HAL1  H  HCH2   0   0.234   2.3244  -1.5668   0.8878
 DLT  HAL2  H  HCH2   0   0.235   2.3082  -1.5878  -0.8536

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  1.500  0.020  1.500
 DLT  CAE  F26   single  1.387  0.020  1.387
 DLT  CAA  N3    single  1.490  0.020  1.490
 DLT  CAH  N3    single  1.490  0.020  1.490
 DLT  CAJ  CAK   single  1.517  0.020  1.517
 DLT  CAJ  N3    single  1.516  0.020  1.516
 DLT  CAK  CAL   single  1.523  0.020  1.523
 DLT  CAL  CAM   single  1.542  0.020  1.542
 DLT  CAM  OAB   deloc   1.245  0.020  1.245
 DLT  CAM  OAC   deloc   1.247  0.020  1.247
 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

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  108.44  3.000
 DLT  HAF2  CAF  N3    106.98  3.000
 DLT  HAF1  CAF  N3    106.98  3.000
 DLT  HAF2  CAF  CAE   109.48  3.000
 DLT  HAF1  CAF  CAE   109.46  3.000
 DLT  N3    CAF  CAE   115.29  3.000
 DLT  HAE2  CAE  HAE1  109.28  3.000
 DLT  HAE2  CAE  F26   108.18  3.000
 DLT  HAE1  CAE  F26   108.19  3.000
 DLT  HAE2  CAE  CAF   112.64  3.000
 DLT  HAE1  CAE  CAF   112.61  3.000
 DLT  F26   CAE  CAF   105.69  3.000
 DLT  HAA3  CAA  HAA2  109.96  3.000
 DLT  HAA3  CAA  HAA1  109.95  3.000
 DLT  HAA2  CAA  HAA1  108.63  3.000
 DLT  HAA3  CAA  N3    109.15  3.000
 DLT  HAA2  CAA  N3    109.34  3.000
 DLT  HAA1  CAA  N3    109.80  3.000
 DLT  HAH3  CAH  HAH2  108.64  3.000
 DLT  HAH3  CAH  HAH1  109.95  3.000
 DLT  HAH2  CAH  HAH1  109.98  3.000
 DLT  HAH3  CAH  N3    109.75  3.000
 DLT  HAH2  CAH  N3    109.35  3.000
 DLT  HAH1  CAH  N3    109.16  3.000
 DLT  HAJ2  CAJ  HAJ1  107.88  3.000
 DLT  HAJ2  CAJ  N3    105.79  3.000
 DLT  HAJ1  CAJ  N3    105.76  3.000
 DLT  HAJ2  CAJ  CAK   110.45  3.000
 DLT  HAJ1  CAJ  CAK   110.38  3.000
 DLT  N3    CAJ  CAK   116.15  3.000
 DLT  HAK2  CAK  HAK1  107.21  3.000
 DLT  HAK2  CAK  CAL   109.29  3.000
 DLT  HAK1  CAK  CAL   109.21  3.000
 DLT  HAK2  CAK  CAJ   111.13  3.000
 DLT  HAK1  CAK  CAJ   111.10  3.000
 DLT  CAL   CAK  CAJ   108.85  3.000
 DLT  HAL2  CAL  HAL1  105.31  3.000
 DLT  HAL2  CAL  CAM   108.19  3.000
 DLT  HAL1  CAL  CAM   108.35  3.000
 DLT  HAL2  CAL  CAK   109.84  3.000
 DLT  HAL1  CAL  CAK   109.92  3.000
 DLT  CAM   CAL  CAK   114.79  3.000
 DLT  OAB   CAM  OAC   126.75  3.000
 DLT  OAC   CAM  CAL   115.49  3.000
 DLT  OAB   CAM  CAL   117.75  3.000
 DLT  CAJ   N3   CAH   110.15  3.000
 DLT  CAJ   N3   CAA   110.11  3.000
 DLT  CAH   N3   CAA   109.50  3.000
 DLT  CAJ   N3   CAF   106.22  3.000
 DLT  CAH   N3   CAF   110.40  3.000
 DLT  CAA   N3   CAF   110.43  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  Var_01  CAK   CAJ  N3   CAF   179.76  30.0  1
 DLT  Var_02  CAA   N3   CAF  CAE   -60.92  30.0  3
 DLT  Var_03  CAM   CAL  CAK  CAJ   179.50  30.0  3
 DLT  Var_04  OAB   CAM  CAL  CAK    -0.83  30.0  3
 DLT  Var_05  N3    CAJ  CAK  CAL  -179.93  30.0  1
 DLT  Var_06  F26   CAE  CAF  N3    179.93  30.0  3
 DLT  Var_07  HAA1  CAA  N3   CAF    62.58  30.0  3
 DLT  Var_08  HAH1  CAH  N3   CAF    57.57  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

