# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:37:31 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-ethenyl-1-methylpyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccccc1C=C
#
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
 286  286  2-ethenyl-1-methylpyridinium  ligand  19  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_286
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
 286  C1N   C  CH3   0  -0.553   0.1596   2.2605   0.0011
 286  N1    N  NR6   1  -0.469  -0.3647   0.8907   0.0561
 286  C2    C  CR6   0   0.443   0.4855  -0.1579   0.1561
 286  C3    C  CR16  0  -0.360  -0.0446  -1.4403   0.1891
 286  C21   C  C1    0  -0.257   1.9222   0.0925   0.2449
 286  C22   C  C2    0  -0.484   2.8281  -0.7447  -0.2545
 286  C4    C  CR16  0  -0.085  -1.4083  -1.6406   0.1041
 286  C5    C  CR16  0  -0.340  -2.2500  -0.5417   0.0070
 286  C6    C  CR16  0   0.064  -1.6937   0.7117  -0.0130
 286  H1N1  H  HCH3  0   0.297   0.8919   2.3421  -0.7969
 286  H1N2  H  HCH3  0   0.296  -0.6594   2.9416  -0.1984
 286  H1N3  H  HCH3  0   0.298   0.6155   2.5229   0.9523
 286  H3    H  HCR6  0   0.312   0.6270  -2.2782   0.3027
 286  H21   H  H     0   0.306   2.2504   0.9972   0.7402
 286  H221  H  H     0   0.282   3.8826  -0.5320  -0.1516
 286  H222  H  H     0   0.276   2.5611  -1.6463  -0.7901
 286  H4    H  HCR6  0   0.312  -1.8118  -2.6432   0.1280
 286  H5    H  HCR6  0   0.314  -3.3228  -0.6447  -0.0498
 286  H6    H  HCR6  0   0.347  -2.2964   1.6033  -0.0903

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
 286  C1N  N1    single    1.468  0.020  1.468
 286  N1   C2    aromatic  1.354  0.020  1.354
 286  N1   C6    aromatic  1.343  0.020  1.343
 286  C2   C3    aromatic  1.388  0.020  1.388
 286  C2   C21   single    1.461  0.020  1.461
 286  C3   C4    aromatic  1.381  0.020  1.381
 286  C21  C22   double    1.331  0.020  1.331
 286  C4   C5    aromatic  1.388  0.020  1.388
 286  C5   C6    aromatic  1.371  0.020  1.371
 286  C1N  H1N1  single    0.970  0.020  1.090
 286  C1N  H1N2  single    0.970  0.020  1.090
 286  C1N  H1N3  single    0.970  0.020  1.090
 286  C3   H3    single    0.930  0.020  1.080
 286  C21  H21   single    0.930  0.020  1.080
 286  C22  H221  single    0.930  0.020  1.080
 286  C22  H222  single    0.930  0.020  1.080
 286  C4   H4    single    0.930  0.020  1.080
 286  C5   H5    single    0.930  0.020  1.080
 286  C6   H6    single    0.930  0.020  1.080

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
 286  H1N3  C1N  H1N2  109.05  3.000
 286  H1N3  C1N  H1N1  110.00  3.000
 286  H1N2  C1N  H1N1  109.09  3.000
 286  H1N3  C1N  N1    110.02  3.000
 286  H1N2  C1N  N1    108.88  3.000
 286  H1N1  C1N  N1    109.78  3.000
 286  C6    N1   C2    121.47  3.000
 286  C6    N1   C1N   118.42  3.000
 286  C2    N1   C1N   120.10  3.000
 286  C21   C2   C3    122.17  3.000
 286  C21   C2   N1    119.29  3.000
 286  C3    C2   N1    118.53  3.000
 286  H3    C3   C4    120.54  3.000
 286  H3    C3   C2    118.81  3.000
 286  C4    C3   C2    120.64  3.000
 286  H21   C21  C22   119.42  3.000
 286  H21   C21  C2    117.99  3.000
 286  C22   C21  C2    122.60  3.000
 286  H222  C22  H221  116.86  3.000
 286  H222  C22  C21   122.81  3.000
 286  H221  C22  C21   120.31  3.000
 286  H4    C4   C5    120.64  3.000
 286  H4    C4   C3    120.12  3.000
 286  C5    C4   C3    119.24  3.000
 286  H5    C5   C6    119.32  3.000
 286  H5    C5   C4    122.08  3.000
 286  C6    C5   C4    118.60  3.000
 286  H6    C6   C5    121.98  3.000
 286  H6    C6   N1    116.51  3.000
 286  C5    C6   N1    121.50  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
 286  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 286  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 286  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 286  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 286  CONST_05  C6    N1   C2   C3      0.00   0.0  0
 286  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 286  CONST_07  C3    C2   N1   C1N   180.00   0.0  0
 286  CONST_08  C5    C6   N1   C1N   180.00   0.0  0
 286  CONST_09  C6    N1   C2   C21   180.00   0.0  0
 286  CONST_10  C4    C3   C2   C21   180.00   0.0  0
 286  CONST_11  H3    C3   C2   N1    180.00   0.0  0
 286  CONST_12  H5    C5   C6   N1    180.00   0.0  0
 286  CONST_13  H6    C6   N1   C2    180.00   0.0  0
 286  CONST_14  H4    C4   C3   C2    180.00   0.0  0
 286  Var_01    C22   C21  C2   N1   -148.07  30.0  2
 286  Var_02    H1N1  C1N  N1   C2     53.81  30.0  2
 286  Var_03    H221  C22  C21  C2   -178.84   0.0  2

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
 286  plan-1  C1N   0.020
 286  plan-1  N1    0.020
 286  plan-1  C2    0.020
 286  plan-1  C3    0.020
 286  plan-1  C21   0.020
 286  plan-1  C4    0.020
 286  plan-1  C5    0.020
 286  plan-1  C6    0.020
 286  plan-1  H3    0.020
 286  plan-1  H4    0.020
 286  plan-1  H5    0.020
 286  plan-1  H6    0.020
 286  plan-2  C2    0.020
 286  plan-2  C21   0.020
 286  plan-2  C22   0.020
 286  plan-2  H21   0.020
 286  plan-2  H221  0.020
 286  plan-2  H222  0.020

