# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 12:18:08 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCC(=O)NNC1=[NH+]CCN1
#
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
 FLK  FLK  3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide  ligand  24  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLK
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
 FLK  C4   C   CH2   0  -0.260  -3.7382   1.1895   0.8880
 FLK  C5   C   CH2   0  -0.264  -4.6434   0.1056   0.2922
 FLK  N1   N   NH1   0  -0.486  -1.4626  -0.7546  -1.0494
 FLK  N2   N   NR15  0  -0.625  -2.4998   0.9802   0.1453
 FLK  N3   N   NR15  1  -0.637  -3.6636  -0.8295  -0.2520
 FLK  CL   CL  CL    0  -0.144   4.5139   0.8573   0.4626
 FLK  C2   C   CH2   0  -0.426   2.9319   0.0881   0.8331
 FLK  C1   C   CH2   0  -0.565   2.0295   0.1795  -0.3789
 FLK  C    C   C     0   0.556   0.6841  -0.4479  -0.1131
 FLK  O    O   O     0  -0.387   0.4347  -1.1632   0.8304
 FLK  N    N   NH1   0  -0.525  -0.2608  -0.1216  -1.0486
 FLK  C3   C   CR5   0   0.931  -2.4967  -0.2217  -0.4044
 FLK  H1   H   HCH2  0   0.275  -4.1255   2.1918   0.7258
 FLK  H2   H   HCH2  0   0.271  -3.5699   1.0410   1.9555
 FLK  H3   H   HCH2  0   0.276  -5.2686  -0.3749   1.0400
 FLK  H4   H   HCH2  0   0.266  -5.2783   0.4975  -0.5040
 FLK  H5   H   HNR5  0   0.410  -1.6606   1.5124   0.3136
 FLK  H7   H   HCH2  0   0.290   3.1383  -0.9411   1.1126
 FLK  H8   H   HCH2  0   0.285   2.5171   0.6133   1.6896
 FLK  H9   H   HCH2  0   0.269   1.8993   1.2211  -0.6801
 FLK  H10  H   HCH2  0   0.283   2.4834  -0.3379  -1.2289
 FLK  H11  H   HNH1  0   0.395  -0.0096   0.3630  -1.8989
 FLK  H12  H   HNH1  0   0.410  -1.5210  -1.6921  -1.4237
 FLK  H6   H   HNR5  0   0.402  -3.9300  -1.6400  -0.7890

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
 FLK  CL  C2   single  1.798  0.020  1.798
 FLK  C1  C2   single  1.514  0.020  1.514
 FLK  C1  C    single  1.508  0.020  1.508
 FLK  N   C    single  1.369  0.020  1.369
 FLK  N   N1   single  1.358  0.020  1.358
 FLK  N3  C5   single  1.460  0.020  1.460
 FLK  N3  C3   double  1.324  0.020  1.324
 FLK  C   O    double  1.210  0.020  1.210
 FLK  N1  C3   single  1.330  0.020  1.330
 FLK  C5  C4   single  1.533  0.020  1.533
 FLK  C3  N2   single  1.322  0.020  1.322
 FLK  N2  C4   single  1.459  0.020  1.459
 FLK  C4  H1   single  0.970  0.020  1.090
 FLK  C4  H2   single  0.970  0.020  1.090
 FLK  C5  H3   single  0.970  0.020  1.090
 FLK  C5  H4   single  0.970  0.020  1.090
 FLK  N2  H5   single  0.860  0.020  1.020
 FLK  C2  H7   single  0.970  0.020  1.090
 FLK  C2  H8   single  0.970  0.020  1.090
 FLK  C1  H9   single  0.970  0.020  1.090
 FLK  C1  H10  single  0.970  0.020  1.090
 FLK  N   H11  single  0.860  0.020  1.020
 FLK  N1  H12  single  0.860  0.020  1.020
 FLK  N3  H6   single  0.890  0.020  1.040

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
 FLK  H2   C4  H1  109.07  3.000
 FLK  H2   C4  N2  110.34  3.000
 FLK  H1   C4  N2  111.03  3.000
 FLK  H2   C4  C5  112.04  3.000
 FLK  H1   C4  C5  112.56  3.000
 FLK  N2   C4  C5  101.65  3.000
 FLK  H4   C5  H3  109.04  3.000
 FLK  H4   C5  N3  110.40  3.000
 FLK  H3   C5  N3  111.07  3.000
 FLK  H4   C5  C4  111.92  3.000
 FLK  H3   C5  C4  112.64  3.000
 FLK  N3   C5  C4  101.62  3.000
 FLK  H12  N1  C3  120.41  3.000
 FLK  H12  N1  N   118.91  3.000
 FLK  C3   N1  N   120.05  3.000
 FLK  H5   N2  C3  123.21  3.000
 FLK  H5   N2  C4  123.09  3.000
 FLK  C3   N2  C4  110.13  3.000
 FLK  H6   N3  C3  122.72  3.000
 FLK  H6   N3  C5  122.42  3.000
 FLK  C3   N3  C5  109.90  3.000
 FLK  H8   C2  H7  109.12  3.000
 FLK  H8   C2  C1  111.97  3.000
 FLK  H7   C2  C1  112.12  3.000
 FLK  H8   C2  CL  106.95  3.000
 FLK  H7   C2  CL  106.93  3.000
 FLK  C1   C2  CL  109.50  3.000
 FLK  H10  C1  H9  106.64  3.000
 FLK  H10  C1  C   108.08  3.000
 FLK  H9   C1  C   109.81  3.000
 FLK  H10  C1  C2  110.26  3.000
 FLK  H9   C1  C2  110.46  3.000
 FLK  C    C1  C2  111.45  3.000
 FLK  N    C   O   122.10  3.000
 FLK  O    C   C1  124.56  3.000
 FLK  N    C   C1  113.34  3.000
 FLK  H11  N   C   121.18  3.000
 FLK  H11  N   N1  116.29  3.000
 FLK  C    N   N1  120.00  3.000
 FLK  N3   C3  N2  111.56  3.000
 FLK  N2   C3  N1  124.60  3.000
 FLK  N3   C3  N1  123.84  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
 FLK  CONST_02  N3   C3  N2  C4     0.00   0.0  0
 FLK  CONST_03  N2   C3  N3  C5     0.00   0.0  0
 FLK  CONST_06  N1   C3  N2  C4   180.00   0.0  0
 FLK  CONST_07  N1   C3  N3  C5   180.00   0.0  0
 FLK  CONST_08  H6   N3  C5  C4   180.00   0.0  0
 FLK  CONST_09  H5   N2  C4  C5   180.00   0.0  0
 FLK  CONST_10  N    N1  C3  N2     0.00   0.0  0
 FLK  CONST_11  N    N1  C3  N3   180.00   0.0  0
 FLK  CONST_12  H12  N1  C3  N2   180.00   0.0  0
 FLK  CONST_13  C1   C   N   N1   180.00   0.0  0
 FLK  CONST_14  O    C   N   N1     0.00   0.0  0
 FLK  CONST_15  H11  N   C   C1     0.00   0.0  0
 FLK  Var_01    H3   C5  C4  N2   140.49  30.0  1
 FLK  Var_02    C3   N1  N   C     93.85  30.0  2
 FLK  Var_03    C    C1  C2  CL  -179.70  30.0  3
 FLK  Var_04    N    C   C1  C2   165.67  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
 FLK  plan-1  N1   0.020
 FLK  plan-1  C1   0.020
 FLK  plan-1  C    0.020
 FLK  plan-1  O    0.020
 FLK  plan-1  N    0.020
 FLK  plan-1  H11  0.020
 FLK  plan-2  C4   0.020
 FLK  plan-2  C5   0.020
 FLK  plan-2  N1   0.020
 FLK  plan-2  N2   0.020
 FLK  plan-2  N3   0.020
 FLK  plan-2  N    0.020
 FLK  plan-2  C3   0.020
 FLK  plan-2  H5   0.020
 FLK  plan-2  H12  0.020
 FLK  plan-2  H6   0.020

