# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:57:16 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 5-(2-chlorophenyl)furan-2-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1oc(cc1)c2ccccc2Cl
#
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
 YE6  YE6  5-(2-chlorophenyl)furan-2-carbohydrazide  ligand  25  16  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YE6
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
 YE6  CLAP  CL  CL    0  -0.122   0.9344  -2.0530   0.4572
 YE6  CAG   C   CR6   0  -0.108   2.0357  -0.8095  -0.0356
 YE6  CAH   C   CR16  0  -0.192   3.3382  -1.1886  -0.3246
 YE6  CAI   C   CR16  0  -0.267   4.2772  -0.2311  -0.6734
 YE6  CAJ   C   CR16  0  -0.227   3.9123   1.1065  -0.7324
 YE6  CAK   C   CR16  0  -0.326   2.6080   1.4746  -0.4551
 YE6  CAF   C   CR6   0   0.093   1.6398   0.5300  -0.0997
 YE6  CAD   C   CR5   0   0.393   0.2986   1.0110   0.2038
 YE6  OAN   O   O     0  -0.433  -0.7636   0.2592  -0.1334
 YE6  CAC   C   CR15  0  -0.362  -0.1280   2.1750   0.7737
 YE6  CAB   C   CR15  0  -0.304  -1.5444   2.1210   0.7826
 YE6  CAA   C   CR5   0   0.220  -1.8799   0.9303   0.2202
 YE6  CAE   C   C     0   0.466  -3.2040   0.3307  -0.0157
 YE6  OAO   O   O     0  -0.471  -4.2114   0.9679   0.2460
 YE6  NAL   N   NH1   0  -0.530  -3.1841  -0.9188  -0.5139
 YE6  NAM   N   NH2   0  -0.633  -4.3636  -1.5897  -0.7801
 YE6  HAH   H   HCR6  0   0.285   3.6179  -2.2319  -0.2690
 YE6  HAI   H   HCR6  0   0.274   5.2907  -0.5349  -0.8977
 YE6  HAJ   H   HCR6  0   0.270   4.6372   1.8609  -1.0063
 YE6  HAK   H   HCR6  0   0.269   2.3191   2.5149  -0.5291
 YE6  HAC   H   HCR5  0   0.277   0.4954   2.9660   1.1582
 YE6  HAB   H   HCR5  0   0.277  -2.2236   2.8642   1.1666
 YE6  HNAM  H   HNH2  0   0.375  -4.3534  -1.8958  -1.7442
 YE6  H8    H   HNH1  0   0.404  -2.3048  -1.3914  -0.6699
 YE6  H9    H   HNH2  0   0.374  -4.4119  -2.4168  -0.1986

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
 YE6  CLAP  CAG   single    1.733  0.020  1.733
 YE6  CAG   CAH   aromatic  1.387  0.020  1.387
 YE6  CAG   CAF   aromatic  1.398  0.020  1.398
 YE6  CAH   CAI   aromatic  1.386  0.020  1.386
 YE6  CAH   HAH   single    0.930  0.020  1.080
 YE6  CAI   CAJ   aromatic  1.388  0.020  1.388
 YE6  CAI   HAI   single    0.930  0.020  1.080
 YE6  CAJ   CAK   aromatic  1.383  0.020  1.383
 YE6  CAJ   HAJ   single    0.930  0.020  1.080
 YE6  CAK   CAF   aromatic  1.399  0.020  1.399
 YE6  CAK   HAK   single    0.930  0.020  1.080
 YE6  CAF   CAD   single    1.457  0.020  1.457
 YE6  CAD   OAN   aromatic  1.344  0.020  1.344
 YE6  CAD   CAC   aromatic  1.364  0.020  1.364
 YE6  OAN   CAA   aromatic  1.350  0.020  1.350
 YE6  CAC   CAB   aromatic  1.417  0.020  1.417
 YE6  CAC   HAC   single    0.930  0.020  1.080
 YE6  CAB   CAA   aromatic  1.359  0.020  1.359
 YE6  CAB   HAB   single    0.930  0.020  1.080
 YE6  CAA   CAE   single    1.473  0.020  1.473
 YE6  CAE   OAO   double    1.220  0.020  1.220
 YE6  CAE   NAL   single    1.345  0.020  1.345
 YE6  NAL   NAM   single    1.383  0.020  1.383
 YE6  NAM   HNAM  single    0.890  0.020  1.040
 YE6  NAL   H8    single    0.860  0.020  1.020
 YE6  NAM   H9    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
 YE6  CAF   CAG  CAH   121.21  3.000
 YE6  CAF   CAG  CLAP  121.37  3.000
 YE6  CAH   CAG  CLAP  117.39  3.000
 YE6  HAH   CAH  CAI   120.28  3.000
 YE6  HAH   CAH  CAG   119.72  3.000
 YE6  CAI   CAH  CAG   120.00  3.000
 YE6  HAI   CAI  CAJ   120.55  3.000
 YE6  HAI   CAI  CAH   119.54  3.000
 YE6  CAJ   CAI  CAH   119.90  3.000
 YE6  HAJ   CAJ  CAK   119.81  3.000
 YE6  HAJ   CAJ  CAI   120.45  3.000
 YE6  CAK   CAJ  CAI   119.73  3.000
 YE6  HAK   CAK  CAF   118.80  3.000
 YE6  HAK   CAK  CAJ   119.59  3.000
 YE6  CAF   CAK  CAJ   121.60  3.000
 YE6  CAD   CAF  CAK   117.86  3.000
 YE6  CAD   CAF  CAG   124.57  3.000
 YE6  CAK   CAF  CAG   117.56  3.000
 YE6  CAC   CAD  OAN   109.56  3.000
 YE6  CAC   CAD  CAF   131.04  3.000
 YE6  OAN   CAD  CAF   119.38  3.000
 YE6  CAA   OAN  CAD   108.04  3.000
 YE6  HAC   CAC  CAB   127.12  3.000
 YE6  HAC   CAC  CAD   126.45  3.000
 YE6  CAB   CAC  CAD   106.41  3.000
 YE6  HAB   CAB  CAA   126.60  3.000
 YE6  HAB   CAB  CAC   127.29  3.000
 YE6  CAA   CAB  CAC   106.11  3.000
 YE6  CAE   CAA  CAB   130.17  3.000
 YE6  CAE   CAA  OAN   119.95  3.000
 YE6  CAB   CAA  OAN   109.87  3.000
 YE6  NAL   CAE  OAO   125.21  3.000
 YE6  NAL   CAE  CAA   115.10  3.000
 YE6  OAO   CAE  CAA   119.69  3.000
 YE6  H8    NAL  NAM   119.06  3.000
 YE6  H8    NAL  CAE   120.30  3.000
 YE6  NAM   NAL  CAE   120.61  3.000
 YE6  H9    NAM  HNAM  107.50  3.000
 YE6  H9    NAM  NAL   109.06  3.000
 YE6  HNAM  NAM  NAL   108.76  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
 YE6  CONST_01  CAJ   CAI  CAH  CAG      0.00   0.0  0
 YE6  CONST_02  CAJ   CAK  CAF  CAG      0.00   0.0  0
 YE6  CONST_05  CAK   CAF  CAG  CAH      0.00   0.0  0
 YE6  CONST_06  CAD   CAF  CAG  CAH    180.00   0.0  0
 YE6  CONST_07  CAK   CAJ  CAI  CAH      0.00   0.0  0
 YE6  CONST_08  CAF   CAG  CAH  CAI      0.00   0.0  0
 YE6  CONST_09  CAF   CAK  CAJ  CAI      0.00   0.0  0
 YE6  CONST_10  CAD   CAF  CAK  CAJ    180.00   0.0  0
 YE6  CONST_13  CAA   OAN  CAD  CAF    180.00   0.0  0
 YE6  CONST_14  CAB   CAC  CAD  CAF    180.00   0.0  0
 YE6  CONST_15  CAB   CAA  OAN  CAD      0.00   0.0  0
 YE6  CONST_16  CAA   CAB  CAC  CAD      0.00   0.0  0
 YE6  CONST_17  CAB   CAC  CAD  OAN      0.00   0.0  0
 YE6  CONST_18  CAC   CAB  CAA  OAN      0.00   0.0  0
 YE6  CONST_19  CAA   OAN  CAD  CAC      0.00   0.0  0
 YE6  CONST_20  CAI   CAH  CAG  CLAP   180.00   0.0  0
 YE6  CONST_21  CAK   CAF  CAG  CLAP   180.00   0.0  0
 YE6  CONST_22  CAD   CAF  CAG  CLAP     0.00   0.0  0
 YE6  CONST_23  CAE   CAA  OAN  CAD    180.00   0.0  0
 YE6  CONST_24  CAE   CAA  CAB  CAC    180.00   0.0  0
 YE6  CONST_25  HAI   CAI  CAH  CAG    180.00   0.0  0
 YE6  CONST_26  HAK   CAK  CAF  CAG    180.00   0.0  0
 YE6  CONST_27  HAJ   CAJ  CAI  CAH    180.00   0.0  0
 YE6  CONST_28  HAH   CAH  CAI  CAJ    180.00   0.0  0
 YE6  CONST_29  HAC   CAC  CAD  CAF      0.00   0.0  0
 YE6  CONST_30  HAB   CAB  CAC  CAD    180.00   0.0  0
 YE6  CONST_31  NAM   NAL  CAE  CAA    180.00   0.0  0
 YE6  CONST_32  H8    NAL  CAE  CAA      0.00   0.0  0
 YE6  CONST_33  NAM   NAL  CAE  OAO      0.00   0.0  0
 YE6  Var_01    OAO   CAE  CAA  OAN   -176.46  30.0  2
 YE6  Var_02    HNAM  NAM  NAL  CAE    125.26  30.0  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
 YE6  plan-1  CAF   0.020
 YE6  plan-1  CAD   0.020
 YE6  plan-1  OAN   0.020
 YE6  plan-1  CAC   0.020
 YE6  plan-1  CAB   0.020
 YE6  plan-1  CAA   0.020
 YE6  plan-1  CAE   0.020
 YE6  plan-1  HAC   0.020
 YE6  plan-1  HAB   0.020
 YE6  plan-2  CLAP  0.020
 YE6  plan-2  CAG   0.020
 YE6  plan-2  CAH   0.020
 YE6  plan-2  CAI   0.020
 YE6  plan-2  CAJ   0.020
 YE6  plan-2  CAK   0.020
 YE6  plan-2  CAF   0.020
 YE6  plan-2  CAD   0.020
 YE6  plan-2  HAH   0.020
 YE6  plan-2  HAI   0.020
 YE6  plan-2  HAJ   0.020
 YE6  plan-2  HAK   0.020
 YE6  plan-3  CAA   0.020
 YE6  plan-3  CAE   0.020
 YE6  plan-3  OAO   0.020
 YE6  plan-3  NAL   0.020
 YE6  plan-3  NAM   0.020
 YE6  plan-3  H8    0.020

