# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:52:35 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2E)-piperidin-2-imine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C1CCCCN1
#
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
 2IM  2IM  '(2E)-piperidin-2-imine   '  ligand  17  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2IM
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
 2IM  N2   N  N     0  -0.686   2.3449  -0.1791  -0.0489
 2IM  C1   C  C     0   0.403   1.0705  -0.0740  -0.1208
 2IM  N1   N  NH1   0  -0.637   0.3808   1.1021  -0.1579
 2IM  C4   C  CH2   0  -0.267  -1.0203   1.2488   0.2036
 2IM  C5   C  CH2   0  -0.455  -1.8273   0.0268  -0.1888
 2IM  C3   C  CH2   0  -0.452  -1.1427  -1.2294   0.3260
 2IM  C2   C  CH2   0  -0.499   0.2515  -1.3304  -0.2781
 2IM  HN2  H  H     0   0.305   2.7833   0.7363   0.0268
 2IM  HN1  H  HNH1  0   0.380   0.9381   1.9288   0.0001
 2IM  H41  H  HCH2  0   0.244  -1.4076   2.1387  -0.2940
 2IM  H42  H  HCH2  0   0.219  -1.1231   1.4160   1.2826
 2IM  H51  H  HCH2  0   0.228  -1.9238  -0.0252  -1.2773
 2IM  H52  H  HCH2  0   0.244  -2.8351   0.1252   0.2176
 2IM  H31  H  HCH2  0   0.245  -1.7204  -2.1197   0.0730
 2IM  H32  H  HCH2  0   0.226  -1.0794  -1.1938   1.4180
 2IM  H21  H  HCH2  0   0.253   0.1599  -1.5290  -1.3511
 2IM  H22  H  HCH2  0   0.252   0.8165  -2.1602   0.1449

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
 2IM  N2  C1   double  1.281  0.020  1.281
 2IM  N2  HN2  single  0.890  0.020  1.040
 2IM  C1  N1   single  1.364  0.020  1.364
 2IM  C1  C2   single  1.508  0.020  1.508
 2IM  N1  C4   single  1.454  0.020  1.454
 2IM  N1  HN1  single  0.890  0.020  1.040
 2IM  C4  C5   single  1.516  0.020  1.516
 2IM  C4  H41  single  0.970  0.020  1.090
 2IM  C4  H42  single  0.970  0.020  1.090
 2IM  C5  C3   single  1.520  0.020  1.520
 2IM  C5  H51  single  0.970  0.020  1.090
 2IM  C5  H52  single  0.970  0.020  1.090
 2IM  C3  C2   single  1.523  0.020  1.523
 2IM  C3  H31  single  0.970  0.020  1.090
 2IM  C3  H32  single  0.970  0.020  1.090
 2IM  C2  H21  single  0.970  0.020  1.090
 2IM  C2  H22  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
 2IM  HN2  N2  C1   111.04  3.000
 2IM  C2   C1  N1   116.16  3.000
 2IM  C2   C1  N2   118.55  3.000
 2IM  N1   C1  N2   125.14  3.000
 2IM  HN1  N1  C4   114.23  3.000
 2IM  HN1  N1  C1   115.01  3.000
 2IM  C4   N1  C1   124.57  3.000
 2IM  H42  C4  H41  106.92  3.000
 2IM  H42  C4  C5   109.13  3.000
 2IM  H41  C4  C5   110.52  3.000
 2IM  H42  C4  N1   110.50  3.000
 2IM  H41  C4  N1   108.12  3.000
 2IM  C5   C4  N1   111.54  3.000
 2IM  H52  C5  H51  107.06  3.000
 2IM  H52  C5  C3   111.36  3.000
 2IM  H51  C5  C3   109.72  3.000
 2IM  H52  C5  C4   108.81  3.000
 2IM  H51  C5  C4   110.05  3.000
 2IM  C3   C5  C4   109.79  3.000
 2IM  H32  C3  H31  106.78  3.000
 2IM  H32  C3  C2   110.18  3.000
 2IM  H31  C3  C2   109.79  3.000
 2IM  H32  C3  C5   109.70  3.000
 2IM  H31  C3  C5   110.93  3.000
 2IM  C2   C3  C5   109.43  3.000
 2IM  H22  C2  H21  106.61  3.000
 2IM  H22  C2  C3   111.80  3.000
 2IM  H21  C2  C3   108.92  3.000
 2IM  H22  C2  C1   108.20  3.000
 2IM  H21  C2  C1   107.38  3.000
 2IM  C3   C2  C1   113.61  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
 2IM  CONST_03  HN1  N1  C1  C2  180.00   0.0  0
 2IM  CONST_04  HN2  N2  C1  N1    0.00   0.0  0
 2IM  Var_01    C5   C4  N1  C1  -35.05  30.0  1
 2IM  Var_02    C5   C3  C2  C1   51.17  30.0  1
 2IM  Var_03    C3   C2  C1  N1  -33.47  30.0  1
 2IM  Var_04    C3   C5  C4  N1   50.46  30.0  1
 2IM  Var_05    C2   C3  C5  C4  -59.99  30.0  1

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
 2IM  plan-1  N2   0.020
 2IM  plan-1  C1   0.020
 2IM  plan-1  N1   0.020
 2IM  plan-1  C4   0.020
 2IM  plan-1  C2   0.020
 2IM  plan-1  HN2  0.020
 2IM  plan-1  HN1  0.020

