# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:17:47 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 2,6-dichloro-N-imidazolidin-2-ylideneaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(Cl)c1N=C2NCCN2
#
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
 CLU  CLU  2,6-dichloro-N-imidazolidin-2-ylideneaniline  ligand  23  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CLU
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
 CLU  CL1   CL  CL    0  -0.120   0.8121  -2.8611   0.3515
 CLU  CAM   C   CR6   0  -0.117   1.2330   1.0708   0.0039
 CLU  CAE   C   CR16  0  -0.214   2.5037   1.2017  -0.5310
 CLU  CAC   C   CR16  0  -0.292   3.2553   0.0665  -0.7923
 CLU  CAD   C   CR16  0  -0.214   2.7336  -1.1873  -0.5143
 CLU  CAN   C   CR6   0   0.314   0.6612  -0.1744   0.3062
 CLU  CAL   C   CR6   0  -0.123   1.4596  -1.2905   0.0184
 CLU  CL2   CL  CL    0  -0.120   0.3148   2.5010   0.3370
 CLU  NAJ   N   N     0  -0.504  -0.5633  -0.3072   0.9197
 CLU  CAK   C   C     0   0.668  -1.6377  -0.1411   0.2309
 CLU  NAI   N   NH1   0  -0.653  -1.7658   0.1322  -1.0967
 CLU  CAG   C   CH2   0  -0.292  -3.1535  -0.0008  -1.5050
 CLU  CAF   C   CH2   0  -0.293  -3.8757   0.2403  -0.1802
 CLU  NAH   N   NH1   0  -0.661  -2.8838  -0.2325   0.7684
 CLU  HAE   H   HCR6  0   0.280   2.9022   2.1843  -0.7429
 CLU  HAC   H   HCR6  0   0.270   4.2487   0.1598  -1.2090
 CLU  HAD   H   HCR6  0   0.279   3.3090  -2.0803  -0.7170
 CLU  HNAI  H   HNH1  0   0.401  -1.0313  -0.1365  -1.7324
 CLU  HAG1  H   HCH2  0   0.255  -3.4229   0.7295  -2.2657
 CLU  HAG2  H   HCH2  0   0.245  -3.3640  -1.0013  -1.8946
 CLU  HAF1  H   HCH2  0   0.243  -4.0989   1.3020  -0.0380
 CLU  HAF2  H   HCH2  0   0.255  -4.8054  -0.3210  -0.1075
 CLU  HNAH  H   HNH1  0   0.395  -2.9939  -0.0449   1.7521

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
 CLU  CL1  CAL   single    1.731  0.020  1.731
 CLU  CAM  CAN   aromatic  1.403  0.020  1.403
 CLU  CAM  CAE   aromatic  1.385  0.020  1.385
 CLU  CAM  CL2   single    1.732  0.020  1.732
 CLU  CAE  CAC   aromatic  1.386  0.020  1.386
 CLU  CAE  HAE   single    0.930  0.020  1.080
 CLU  CAC  CAD   aromatic  1.386  0.020  1.386
 CLU  CAC  HAC   single    0.930  0.020  1.080
 CLU  CAD  CAL   aromatic  1.385  0.020  1.385
 CLU  CAD  HAD   single    0.930  0.020  1.080
 CLU  CAN  CAL   aromatic  1.402  0.020  1.402
 CLU  CAN  NAJ   single    1.376  0.020  1.376
 CLU  NAJ  CAK   double    1.287  0.020  1.287
 CLU  CAK  NAH   single    1.360  0.020  1.360
 CLU  CAK  NAI   single    1.361  0.020  1.361
 CLU  NAI  CAG   single    1.453  0.020  1.453
 CLU  NAI  HNAI  single    0.890  0.020  1.040
 CLU  CAG  CAF   single    1.528  0.020  1.528
 CLU  CAG  HAG1  single    0.970  0.020  1.090
 CLU  CAG  HAG2  single    0.970  0.020  1.090
 CLU  CAF  NAH   single    1.452  0.020  1.452
 CLU  CAF  HAF1  single    0.970  0.020  1.090
 CLU  CAF  HAF2  single    0.970  0.020  1.090
 CLU  NAH  HNAH  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
 CLU  CL2   CAM  CAN   118.38  3.000
 CLU  CL2   CAM  CAE   118.86  3.000
 CLU  CAN   CAM  CAE   122.75  3.000
 CLU  HAE   CAE  CAC   120.49  3.000
 CLU  HAE   CAE  CAM   119.98  3.000
 CLU  CAC   CAE  CAM   119.53  3.000
 CLU  HAC   CAC  CAD   120.07  3.000
 CLU  HAC   CAC  CAE   120.01  3.000
 CLU  CAD   CAC  CAE   119.92  3.000
 CLU  HAD   CAD  CAL   120.00  3.000
 CLU  HAD   CAD  CAC   120.61  3.000
 CLU  CAL   CAD  CAC   119.39  3.000
 CLU  NAJ   CAN  CAL   121.43  3.000
 CLU  NAJ   CAN  CAM   122.98  3.000
 CLU  CAL   CAN  CAM   115.47  3.000
 CLU  CAN   CAL  CAD   122.93  3.000
 CLU  CAN   CAL  CL1   118.01  3.000
 CLU  CAD   CAL  CL1   119.06  3.000
 CLU  CAK   NAJ  CAN   119.45  3.000
 CLU  NAH   CAK  NAI   108.22  3.000
 CLU  NAI   CAK  NAJ   128.79  3.000
 CLU  NAH   CAK  NAJ   122.99  3.000
 CLU  HNAI  NAI  CAG   119.64  3.000
 CLU  HNAI  NAI  CAK   119.53  3.000
 CLU  CAG   NAI  CAK   110.22  3.000
 CLU  HAG2  CAG  HAG1  108.48  3.000
 CLU  HAG2  CAG  CAF   111.23  3.000
 CLU  HAG1  CAG  CAF   112.53  3.000
 CLU  HAG2  CAG  NAI   111.57  3.000
 CLU  HAG1  CAG  NAI   111.81  3.000
 CLU  CAF   CAG  NAI   101.15  3.000
 CLU  HAF2  CAF  HAF1  108.51  3.000
 CLU  HAF2  CAF  NAH   111.84  3.000
 CLU  HAF1  CAF  NAH   111.74  3.000
 CLU  HAF2  CAF  CAG   112.35  3.000
 CLU  HAF1  CAF  CAG   111.24  3.000
 CLU  NAH   CAF  CAG   101.09  3.000
 CLU  HNAH  NAH  CAF   120.19  3.000
 CLU  HNAH  NAH  CAK   118.26  3.000
 CLU  CAF   NAH  CAK   110.23  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
 CLU  CONST_01  CAD   CAL  CAN  CAM    0.00   0.0  0
 CLU  CONST_02  CAD   CAC  CAE  CAM    0.00   0.0  0
 CLU  CONST_03  CAL   CAN  CAM  CAE    0.00   0.0  0
 CLU  CONST_04  CAL   CAD  CAC  CAE    0.00   0.0  0
 CLU  CONST_05  CAN   CAM  CAE  CAC    0.00   0.0  0
 CLU  CONST_06  CAN   CAL  CAD  CAC    0.00   0.0  0
 CLU  CONST_09  CAF   NAH  CAK  NAI    0.00   0.0  0
 CLU  CONST_11  NAH   CAK  NAI  CAG    0.00   0.0  0
 CLU  CONST_12  CAC   CAD  CAL  CL1  180.00   0.0  0
 CLU  CONST_13  CAM   CAN  CAL  CL1  180.00   0.0  0
 CLU  CONST_14  NAJ   CAN  CAM  CAE  180.00   0.0  0
 CLU  CONST_15  CL2   CAM  CAE  CAC  180.00   0.0  0
 CLU  CONST_16  NAJ   CAN  CAL  CAD  180.00   0.0  0
 CLU  CONST_17  CL2   CAM  CAN  CAL  180.00   0.0  0
 CLU  CONST_18  NAH   CAK  NAJ  CAN  180.00   0.0  0
 CLU  CONST_19  NAI   CAK  NAJ  CAN    0.00   0.0  0
 CLU  CONST_20  CAF   NAH  CAK  NAJ  180.00   0.0  0
 CLU  CONST_21  CAG   NAI  CAK  NAJ  180.00   0.0  0
 CLU  CONST_22  HAC   CAC  CAE  CAM  180.00   0.0  0
 CLU  CONST_23  HAD   CAD  CAC  CAE  180.00   0.0  0
 CLU  CONST_24  HAE   CAE  CAC  CAD  180.00   0.0  0
 CLU  CONST_26  HNAI  NAI  CAG  CAF  180.00   0.0  0
 CLU  Var_01    HAF1  CAF  NAH  CAK  -92.96  30.0  1
 CLU  Var_02    HAG1  CAG  NAI  CAK  144.71  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
 CLU  plan-1  CL1   0.020
 CLU  plan-1  CAM   0.020
 CLU  plan-1  CAE   0.020
 CLU  plan-1  CAC   0.020
 CLU  plan-1  CAD   0.020
 CLU  plan-1  CAN   0.020
 CLU  plan-1  CAL   0.020
 CLU  plan-1  CL2   0.020
 CLU  plan-1  NAJ   0.020
 CLU  plan-1  HAE   0.020
 CLU  plan-1  HAC   0.020
 CLU  plan-1  HAD   0.020
 CLU  plan-2  CAN   0.020
 CLU  plan-2  NAJ   0.020
 CLU  plan-2  CAK   0.020
 CLU  plan-2  NAI   0.020
 CLU  plan-2  CAG   0.020
 CLU  plan-2  CAF   0.020
 CLU  plan-2  NAH   0.020
 CLU  plan-2  HNAI  0.020
 CLU  plan-2  HNAH  0.020

