# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:06:21 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2
#
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
 A57  A57  1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium  ligand  46  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A57
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
 A57  CAP  C  CH3   0  -0.663  -1.2357   3.6225  -0.7585
 A57  CAO  C  CH1   0  -0.383  -0.6795   2.5358   0.1596
 A57  CAQ  C  CH3   0  -0.640  -0.7280   2.9821   1.6258
 A57  CAE  C  CR6   0   0.473  -1.4125   1.2226   0.0071
 A57  CAD  C  CR16  0  -0.419  -2.7683   1.2134  -0.2364
 A57  CAC  C  CR6   0   0.275  -3.4770   0.0262  -0.3457
 A57  CAN  C  CH3   0  -0.721  -4.9410   0.0160  -0.6250
 A57  CAB  C  CR16  0  -0.414  -2.7606  -1.1554  -0.2214
 A57  CAA  C  CR6   0   0.472  -1.4056  -1.1538   0.0217
 A57  CAR  C  CH1   0  -0.384  -0.6691  -2.4641   0.1902
 A57  CAT  C  CH3   0  -0.638  -0.7612  -2.9167   1.6519
 A57  CAS  C  CH3   0  -0.661  -1.1917  -3.5458  -0.7533
 A57  NAF  N  NR6   1  -0.532  -0.7618   0.0377   0.1597
 A57  CAG  C  CH2   0  -0.397   0.6835   0.0363   0.4594
 A57  CAH  C  CH2   0  -0.554   1.5330  -0.0124  -0.8112
 A57  CAI  C  CR5   0   0.307   2.9784  -0.1185  -0.4817
 A57  CAM  C  CR15  0  -0.251   3.8171  -1.1984  -0.4394
 A57  NAL  N  N     0  -0.440   5.0675  -0.8222  -0.0392
 A57  CAK  C  CR15  0   0.086   4.9925   0.4684   0.1625
 A57  NAJ  N  NR15  0  -0.608   3.7534   0.9371  -0.0873
 A57  HAT  H  HCH3  0   0.258  -0.5672   4.4821  -0.7277
 A57  HAS  H  HCH3  0   0.250  -1.2960   3.2847  -1.7929
 A57  HAR  H  HCH3  0   0.238  -2.2223   3.9687  -0.4495
 A57  HAQ  H  HCH1  0   0.275   0.3627   2.4064  -0.1318
 A57  HAU  H  HCH3  0   0.243  -1.7554   3.1881   1.9277
 A57  HAW  H  HCH3  0   0.246  -0.3237   2.2321   2.3064
 A57  HAV  H  HCH3  0   0.254  -0.1454   3.8942   1.7522
 A57  HAD  H  HCR6  0   0.292  -3.2874   2.1547  -0.3413
 A57  HAO  H  HCH3  0   0.279  -5.1049  -0.0659  -1.7015
 A57  HAP  H  HCH3  0   0.266  -5.4280  -0.8366  -0.1551
 A57  HAN  H  HCH3  0   0.265  -5.4205   0.9316  -0.2850
 A57  HAB  H  HCR6  0   0.291  -3.2737  -2.1013  -0.3160
 A57  HAX  H  HCH1  0   0.276   0.3823  -2.3315  -0.0623
 A57  HA1  H  HCH3  0   0.254  -0.1838  -3.8303   1.7910
 A57  HA2  H  HCH3  0   0.246  -0.3728  -2.1688   2.3445
 A57  HA3  H  HCH3  0   0.242  -1.7968  -3.1220   1.9250
 A57  HAZ  H  HCH3  0   0.250  -1.2232  -3.1982  -1.7858
 A57  HAY  H  HCH3  0   0.258  -0.5196  -4.4024  -0.7105
 A57  HA0  H  HCH3  0   0.237  -2.1849  -3.9010  -0.4776
 A57  HAG  H  HCH2  0   0.315   0.9140   0.9092   1.0601
 A57  HAH  H  HCH2  0   0.323   0.8988  -0.8079   1.1063
 A57  HAJ  H  HCH2  0   0.289   1.2504  -0.8750  -1.4166
 A57  HAI  H  HCH2  0   0.288   1.3400   0.8666  -1.4320
 A57  HAM  H  HCR5  0   0.256   3.5744  -2.2226  -0.6818
 A57  HAK  H  HCR5  0   0.280   5.7974   1.1120   0.4819
 A57  HA4  H  HNR5  0   0.419   3.4670   1.9016  -0.0183

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
 A57  CAT  CAR  single    1.533  0.020  1.533
 A57  CAR  CAS  single    1.528  0.020  1.528
 A57  CAR  CAA  single    1.512  0.020  1.512
 A57  CAA  CAB  aromatic  1.377  0.020  1.377
 A57  CAA  NAF  aromatic  1.361  0.020  1.361
 A57  CAB  CAC  aromatic  1.387  0.020  1.387
 A57  CAG  NAF  single    1.476  0.020  1.476
 A57  CAG  CAH  single    1.529  0.020  1.529
 A57  NAF  CAE  aromatic  1.360  0.020  1.360
 A57  CAC  CAN  single    1.490  0.020  1.490
 A57  CAC  CAD  aromatic  1.387  0.020  1.387
 A57  CAP  CAO  single    1.527  0.020  1.527
 A57  CAE  CAD  aromatic  1.377  0.020  1.377
 A57  CAE  CAO  single    1.512  0.020  1.512
 A57  NAJ  CAI  aromatic  1.368  0.020  1.368
 A57  NAJ  CAK  aromatic  1.348  0.020  1.348
 A57  CAH  CAI  single    1.486  0.020  1.486
 A57  CAI  CAM  aromatic  1.368  0.020  1.368
 A57  CAK  NAL  aromatic  1.308  0.020  1.308
 A57  CAO  CAQ  single    1.533  0.020  1.533
 A57  NAL  CAM  aromatic  1.366  0.020  1.366
 A57  CAP  HAT  single    0.970  0.020  1.090
 A57  CAP  HAS  single    0.970  0.020  1.090
 A57  CAP  HAR  single    0.970  0.020  1.090
 A57  CAO  HAQ  single    0.970  0.020  1.090
 A57  CAQ  HAU  single    0.970  0.020  1.090
 A57  CAQ  HAW  single    0.970  0.020  1.090
 A57  CAQ  HAV  single    0.970  0.020  1.090
 A57  CAD  HAD  single    0.930  0.020  1.080
 A57  CAN  HAO  single    0.970  0.020  1.090
 A57  CAN  HAP  single    0.970  0.020  1.090
 A57  CAN  HAN  single    0.970  0.020  1.090
 A57  CAB  HAB  single    0.930  0.020  1.080
 A57  CAR  HAX  single    0.970  0.020  1.090
 A57  CAT  HA1  single    0.970  0.020  1.090
 A57  CAT  HA2  single    0.970  0.020  1.090
 A57  CAT  HA3  single    0.970  0.020  1.090
 A57  CAS  HAZ  single    0.970  0.020  1.090
 A57  CAS  HAY  single    0.970  0.020  1.090
 A57  CAS  HA0  single    0.970  0.020  1.090
 A57  CAG  HAG  single    0.970  0.020  1.090
 A57  CAG  HAH  single    0.970  0.020  1.090
 A57  CAH  HAJ  single    0.970  0.020  1.090
 A57  CAH  HAI  single    0.970  0.020  1.090
 A57  CAM  HAM  single    0.930  0.020  1.080
 A57  CAK  HAK  single    0.930  0.020  1.080
 A57  NAJ  HA4  single    0.860  0.020  1.020

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
 A57  HAR  CAP  HAS  108.50  3.000
 A57  HAR  CAP  HAT  107.26  3.000
 A57  HAS  CAP  HAT  107.78  3.000
 A57  HAR  CAP  CAO  112.65  3.000
 A57  HAS  CAP  CAO  111.73  3.000
 A57  HAT  CAP  CAO  108.72  3.000
 A57  HAQ  CAO  CAE  109.49  3.000
 A57  HAQ  CAO  CAQ  108.69  3.000
 A57  CAE  CAO  CAQ  109.51  3.000
 A57  HAQ  CAO  CAP  105.78  3.000
 A57  CAQ  CAO  CAP  110.86  3.000
 A57  CAE  CAO  CAP  112.38  3.000
 A57  HAV  CAQ  HAW  107.76  3.000
 A57  HAV  CAQ  HAU  108.27  3.000
 A57  HAW  CAQ  HAU  107.84  3.000
 A57  HAV  CAQ  CAO  109.73  3.000
 A57  HAW  CAQ  CAO  112.64  3.000
 A57  HAU  CAQ  CAO  110.46  3.000
 A57  NAF  CAE  CAD  119.00  3.000
 A57  CAD  CAE  CAO  120.06  3.000
 A57  NAF  CAE  CAO  120.89  3.000
 A57  HAD  CAD  CAC  119.52  3.000
 A57  HAD  CAD  CAE  118.97  3.000
 A57  CAC  CAD  CAE  121.51  3.000
 A57  CAB  CAC  CAN  121.21  3.000
 A57  CAN  CAC  CAD  121.50  3.000
 A57  CAB  CAC  CAD  117.26  3.000
 A57  HAN  CAN  HAP  109.09  3.000
 A57  HAN  CAN  HAO  107.76  3.000
 A57  HAP  CAN  HAO  107.44  3.000
 A57  HAN  CAN  CAC  111.62  3.000
 A57  HAP  CAN  CAC  111.34  3.000
 A57  HAO  CAN  CAC  109.44  3.000
 A57  HAB  CAB  CAA  118.94  3.000
 A57  HAB  CAB  CAC  119.52  3.000
 A57  CAA  CAB  CAC  121.54  3.000
 A57  NAF  CAA  CAR  121.11  3.000
 A57  NAF  CAA  CAB  118.97  3.000
 A57  CAR  CAA  CAB  119.87  3.000
 A57  HAX  CAR  CAS  105.86  3.000
 A57  HAX  CAR  CAT  108.36  3.000
 A57  CAS  CAR  CAT  111.06  3.000
 A57  HAX  CAR  CAA  109.80  3.000
 A57  CAS  CAR  CAA  112.21  3.000
 A57  CAT  CAR  CAA  109.44  3.000
 A57  HA3  CAT  HA2  107.95  3.000
 A57  HA3  CAT  HA1  108.27  3.000
 A57  HA2  CAT  HA1  107.77  3.000
 A57  HA3  CAT  CAR  110.57  3.000
 A57  HA2  CAT  CAR  112.43  3.000
 A57  HA1  CAT  CAR  109.72  3.000
 A57  HA0  CAS  HAY  107.21  3.000
 A57  HA0  CAS  HAZ  108.49  3.000
 A57  HAY  CAS  HAZ  107.81  3.000
 A57  HA0  CAS  CAR  112.72  3.000
 A57  HAY  CAS  CAR  108.75  3.000
 A57  HAZ  CAS  CAR  111.66  3.000
 A57  CAG  NAF  CAA  118.87  3.000
 A57  CAG  NAF  CAE  119.47  3.000
 A57  CAA  NAF  CAE  121.65  3.000
 A57  HAH  CAG  HAG  104.71  3.000
 A57  HAH  CAG  CAH  111.12  3.000
 A57  HAG  CAG  CAH  111.57  3.000
 A57  HAH  CAG  NAF  108.43  3.000
 A57  HAG  CAG  NAF  108.65  3.000
 A57  CAH  CAG  NAF  112.04  3.000
 A57  HAI  CAH  HAJ  105.95  3.000
 A57  HAI  CAH  CAI  110.79  3.000
 A57  HAJ  CAH  CAI  108.57  3.000
 A57  HAI  CAH  CAG  110.37  3.000
 A57  HAJ  CAH  CAG  110.01  3.000
 A57  CAI  CAH  CAG  111.00  3.000
 A57  NAJ  CAI  CAM  104.65  3.000
 A57  CAM  CAI  CAH  131.26  3.000
 A57  NAJ  CAI  CAH  124.05  3.000
 A57  HAM  CAM  NAL  122.18  3.000
 A57  HAM  CAM  CAI  127.15  3.000
 A57  NAL  CAM  CAI  110.67  3.000
 A57  CAK  NAL  CAM  105.33  3.000
 A57  HAK  CAK  NAJ  122.22  3.000
 A57  HAK  CAK  NAL  126.25  3.000
 A57  NAJ  CAK  NAL  111.53  3.000
 A57  HA4  NAJ  CAK  125.51  3.000
 A57  HA4  NAJ  CAI  126.65  3.000
 A57  CAK  NAJ  CAI  107.81  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
 A57  CONST_01  CAB  CAA  NAF  CAE     0.00   0.0  0
 A57  CONST_02  CAB  CAC  CAD  CAE     0.00   0.0  0
 A57  CONST_03  CAA  CAB  CAC  CAD     0.00   0.0  0
 A57  CONST_04  CAA  NAF  CAE  CAD     0.00   0.0  0
 A57  CONST_05  NAF  CAA  CAB  CAC     0.00   0.0  0
 A57  CONST_06  NAF  CAE  CAD  CAC     0.00   0.0  0
 A57  CONST_07  NAL  CAK  NAJ  CAI     0.00   0.0  0
 A57  CONST_08  CAK  NAL  CAM  CAI     0.00   0.0  0
 A57  CONST_09  CAK  NAJ  CAI  CAM     0.00   0.0  0
 A57  CONST_10  NAJ  CAK  NAL  CAM     0.00   0.0  0
 A57  CONST_11  NAJ  CAI  CAM  NAL     0.00   0.0  0
 A57  CONST_12  CAA  NAF  CAE  CAO   180.00   0.0  0
 A57  CONST_13  CAC  CAD  CAE  CAO   180.00   0.0  0
 A57  CONST_14  CAR  CAA  NAF  CAE   180.00   0.0  0
 A57  CONST_15  CAN  CAC  CAD  CAE   180.00   0.0  0
 A57  CONST_16  CAG  NAF  CAE  CAD   180.00   0.0  0
 A57  CONST_17  CAR  CAA  CAB  CAC   180.00   0.0  0
 A57  CONST_18  CAA  CAB  CAC  CAN   180.00   0.0  0
 A57  CONST_19  CAG  NAF  CAA  CAB   180.00   0.0  0
 A57  CONST_20  CAK  NAJ  CAI  CAH   180.00   0.0  0
 A57  CONST_21  NAL  CAM  CAI  CAH   180.00   0.0  0
 A57  CONST_22  HAB  CAB  CAC  CAD   180.00   0.0  0
 A57  CONST_23  HAD  CAD  CAC  CAB   180.00   0.0  0
 A57  CONST_24  HAK  CAK  NAJ  CAI   180.00   0.0  0
 A57  CONST_25  HA4  NAJ  CAI  CAM   180.00   0.0  0
 A57  CONST_26  HAM  CAM  NAL  CAK   180.00   0.0  0
 A57  Var_01    NAF  CAE  CAO  CAP   147.04  30.0  2
 A57  Var_02    CAH  CAG  NAF  CAE   -91.11  30.0  2
 A57  Var_03    CAT  CAR  CAA  CAB   -86.02  30.0  2
 A57  Var_04    CAI  CAH  CAG  NAF  -175.63  30.0  3
 A57  Var_05    NAJ  CAI  CAH  CAG   -78.82  30.0  2
 A57  Var_06    HAO  CAN  CAC  CAD    93.18  30.0  2
 A57  Var_07    HAT  CAP  CAO  CAE  -170.49  30.0  3
 A57  Var_08    HAU  CAQ  CAO  CAE   -64.40  30.0  3
 A57  Var_09    HA1  CAT  CAR  CAA  -176.75  30.0  3
 A57  Var_10    HAZ  CAS  CAR  CAA    51.51  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
 A57  plan-1  CAH  0.020
 A57  plan-1  CAI  0.020
 A57  plan-1  CAM  0.020
 A57  plan-1  NAL  0.020
 A57  plan-1  CAK  0.020
 A57  plan-1  NAJ  0.020
 A57  plan-1  HAM  0.020
 A57  plan-1  HAK  0.020
 A57  plan-1  HA4  0.020
 A57  plan-2  CAO  0.020
 A57  plan-2  CAE  0.020
 A57  plan-2  CAD  0.020
 A57  plan-2  CAC  0.020
 A57  plan-2  CAN  0.020
 A57  plan-2  CAB  0.020
 A57  plan-2  CAA  0.020
 A57  plan-2  CAR  0.020
 A57  plan-2  NAF  0.020
 A57  plan-2  CAG  0.020
 A57  plan-2  HAD  0.020
 A57  plan-2  HAB  0.020

