# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 19:08:19 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1-methyl-3-(N-phenylcarbamimidoyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)Nc1ccccc1
#
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
 KLS  KLS  1-methyl-3-(N-phenylcarbamimidoyl)urea  ligand  26  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KLS
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
 KLS  CAM   C  CH3   0  -0.506   3.9582  -1.9568   0.2080
 KLS  NAL   N  NH1   0  -0.666   2.7468  -1.2549   0.5559
 KLS  CAK   C  C     0   0.733   2.3679  -0.1367  -0.0939
 KLS  OAJ   O  O     0  -0.504   3.0251   0.3693  -0.9854
 KLS  NAN   N  NH1   0  -0.742   1.1459   0.3557   0.3410
 KLS  CAB   C  C     0   0.570   0.5860   1.5725  -0.0114
 KLS  NAA   N  N     0  -0.648   1.3050   2.5825  -0.2892
 KLS  NAC   N  NH1   0  -0.761  -0.7921   1.5880   0.0569
 KLS  CAD   C  CR6   0   0.325  -1.6848   0.5166  -0.0309
 KLS  CAE   C  CR16  0  -0.321  -2.8842   0.5915   0.6788
 KLS  CAF   C  CR16  0  -0.247  -3.8190  -0.4274   0.5870
 KLS  CAG   C  CR16  0  -0.272  -3.5671  -1.5463  -0.1964
 KLS  CAH   C  CR16  0  -0.248  -2.3751  -1.6220  -0.9039
 KLS  CAI   C  CR16  0  -0.301  -1.4428  -0.5964  -0.8389
 KLS  HAM1  H  HCH3  0   0.250   4.0665  -2.7993   0.8849
 KLS  HAM2  H  HCH3  0   0.236   3.9296  -2.3420  -0.8120
 KLS  HAM3  H  HCH3  0   0.236   4.8397  -1.3231   0.3103
 KLS  HAL   H  HNH1  0   0.404   2.1884  -1.6203   1.3084
 KLS  HAN   H  HNH1  0   0.414   0.5931  -0.2348   0.9441
 KLS  HAA   H  H     0   0.330   0.7262   3.3568  -0.5947
 KLS  HAC   H  HNH1  0   0.407  -1.2006   2.4949   0.2205
 KLS  HAE   H  HCR6  0   0.267  -3.0825   1.4530   1.3052
 KLS  HAI   H  HCR6  0   0.271  -0.5407  -0.6579  -1.4323
 KLS  HAF   H  HCR6  0   0.259  -4.7451  -0.3490   1.1418
 KLS  HAG   H  HCR6  0   0.256  -4.2937  -2.3451  -0.2598
 KLS  HAH   H  HCR6  0   0.259  -2.1714  -2.4791  -1.5327

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
 KLS  CAM  NAL   single    1.443  0.020  1.443
 KLS  NAL  CAK   single    1.348  0.020  1.348
 KLS  CAK  OAJ   double    1.218  0.020  1.218
 KLS  CAK  NAN   single    1.387  0.020  1.387
 KLS  NAN  CAB   single    1.385  0.020  1.385
 KLS  CAB  NAA   double    1.271  0.020  1.271
 KLS  CAB  NAC   single    1.380  0.020  1.380
 KLS  NAC  CAD   single    1.397  0.020  1.397
 KLS  CAD  CAE   aromatic  1.396  0.020  1.396
 KLS  CAD  CAI   aromatic  1.397  0.020  1.397
 KLS  CAE  CAF   aromatic  1.386  0.020  1.386
 KLS  CAF  CAG   aromatic  1.389  0.020  1.389
 KLS  CAG  CAH   aromatic  1.388  0.020  1.388
 KLS  CAH  CAI   aromatic  1.387  0.020  1.387
 KLS  CAM  HAM1  single    0.970  0.020  1.090
 KLS  CAM  HAM2  single    0.970  0.020  1.090
 KLS  CAM  HAM3  single    0.970  0.020  1.090
 KLS  NAL  HAL   single    0.860  0.020  1.020
 KLS  NAN  HAN   single    0.860  0.020  1.020
 KLS  NAA  HAA   single    0.890  0.020  1.040
 KLS  NAC  HAC   single    0.860  0.020  1.020
 KLS  CAE  HAE   single    0.930  0.020  1.080
 KLS  CAI  HAI   single    0.930  0.020  1.080
 KLS  CAF  HAF   single    0.930  0.020  1.080
 KLS  CAG  HAG   single    0.930  0.020  1.080
 KLS  CAH  HAH   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
 KLS  HAM3  CAM  HAM2  108.31  3.000
 KLS  HAM3  CAM  HAM1  108.17  3.000
 KLS  HAM2  CAM  HAM1  108.15  3.000
 KLS  HAM3  CAM  NAL   111.92  3.000
 KLS  HAM2  CAM  NAL   112.05  3.000
 KLS  HAM1  CAM  NAL   108.11  3.000
 KLS  HAL   NAL  CAK   120.40  3.000
 KLS  HAL   NAL  CAM   118.03  3.000
 KLS  CAK   NAL  CAM   121.57  3.000
 KLS  NAN   CAK  OAJ   123.88  3.000
 KLS  NAN   CAK  NAL   113.01  3.000
 KLS  OAJ   CAK  NAL   123.10  3.000
 KLS  HAN   NAN  CAB   116.41  3.000
 KLS  HAN   NAN  CAK   117.53  3.000
 KLS  CAB   NAN  CAK   126.02  3.000
 KLS  NAC   CAB  NAA   124.55  3.000
 KLS  NAC   CAB  NAN   113.64  3.000
 KLS  NAA   CAB  NAN   121.68  3.000
 KLS  HAA   NAA  CAB   110.48  3.000
 KLS  HAC   NAC  CAD   116.17  3.000
 KLS  HAC   NAC  CAB   115.02  3.000
 KLS  CAD   NAC  CAB   128.78  3.000
 KLS  CAI   CAD  CAE   119.07  3.000
 KLS  CAI   CAD  NAC   122.46  3.000
 KLS  CAE   CAD  NAC   118.42  3.000
 KLS  HAE   CAE  CAF   119.97  3.000
 KLS  HAE   CAE  CAD   119.60  3.000
 KLS  CAF   CAE  CAD   120.43  3.000
 KLS  HAF   CAF  CAG   120.17  3.000
 KLS  HAF   CAF  CAE   119.33  3.000
 KLS  CAG   CAF  CAE   120.49  3.000
 KLS  HAG   CAG  CAH   120.44  3.000
 KLS  HAG   CAG  CAF   120.41  3.000
 KLS  CAH   CAG  CAF   119.15  3.000
 KLS  HAH   CAH  CAI   119.09  3.000
 KLS  HAH   CAH  CAG   120.05  3.000
 KLS  CAI   CAH  CAG   120.85  3.000
 KLS  HAI   CAI  CAH   119.52  3.000
 KLS  HAI   CAI  CAD   120.49  3.000
 KLS  CAH   CAI  CAD   119.99  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
 KLS  CONST_01  CAG   CAF  CAE  CAD    0.00   0.0  0
 KLS  CONST_02  CAG   CAH  CAI  CAD    0.00   0.0  0
 KLS  CONST_03  CAH   CAI  CAD  CAE    0.00   0.0  0
 KLS  CONST_04  CAH   CAG  CAF  CAE    0.00   0.0  0
 KLS  CONST_05  CAI   CAD  CAE  CAF    0.00   0.0  0
 KLS  CONST_06  CAI   CAH  CAG  CAF    0.00   0.0  0
 KLS  CONST_07  CAF   CAE  CAD  NAC  180.00   0.0  0
 KLS  CONST_08  CAH   CAI  CAD  NAC  180.00   0.0  0
 KLS  CONST_09  HAF   CAF  CAE  CAD  180.00   0.0  0
 KLS  CONST_10  HAH   CAH  CAI  CAD  180.00   0.0  0
 KLS  CONST_11  HAI   CAI  CAD  CAE  180.00   0.0  0
 KLS  CONST_12  HAG   CAG  CAF  CAE  180.00   0.0  0
 KLS  CONST_13  HAE   CAE  CAF  CAG  180.00   0.0  0
 KLS  CONST_19  OAJ   CAK  NAL  CAM    0.00   0.0  0
 KLS  CONST_20  CAB   NAN  CAK  OAJ    0.00   0.0  0
 KLS  CONST_21  NAN   CAK  NAL  CAM  180.00   0.0  0
 KLS  CONST_22  CAB   NAN  CAK  NAL  180.00   0.0  0
 KLS  CONST_25  HAL   NAL  CAK  OAJ  180.00   0.0  0
 KLS  CONST_26  HAN   NAN  CAK  OAJ  180.00   0.0  0
 KLS  CONST_27  HAA   NAA  CAB  NAN  180.00   0.0  0
 KLS  Var_01    HAM1  CAM  NAL  CAK  178.18  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
 KLS  plan-1  NAC  0.020
 KLS  plan-1  CAD  0.020
 KLS  plan-1  CAE  0.020
 KLS  plan-1  CAF  0.020
 KLS  plan-1  CAG  0.020
 KLS  plan-1  CAH  0.020
 KLS  plan-1  CAI  0.020
 KLS  plan-1  HAE  0.020
 KLS  plan-1  HAI  0.020
 KLS  plan-1  HAF  0.020
 KLS  plan-1  HAG  0.020
 KLS  plan-1  HAH  0.020
 KLS  plan-2  CAM  0.020
 KLS  plan-2  NAL  0.020
 KLS  plan-2  CAK  0.020
 KLS  plan-2  OAJ  0.020
 KLS  plan-2  NAN  0.020
 KLS  plan-2  CAB  0.020
 KLS  plan-2  NAA  0.020
 KLS  plan-2  NAC  0.020
 KLS  plan-2  CAD  0.020
 KLS  plan-2  HAL  0.020
 KLS  plan-2  HAN  0.020
 KLS  plan-2  HAA  0.020
 KLS  plan-2  HAC  0.020

