# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:47:05 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (Z)-[(furan-2-ylmethyl)imino]methanethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SC=NCc1occc1
#
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
 31E  31E  (Z)-[(furan-2-ylmethyl)imino]methanethiol  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_31E
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
 31E  CAI  C  C1    0  -0.169   2.0327  -0.4661  -0.7030
 31E  SAB  S  S2    0  -0.200   2.4196   1.0486   0.1297
 31E  NAG  N  N     0  -0.314   1.1325  -1.2889  -0.3955
 31E  CAF  C  CH2   0  -0.450   0.2780  -1.0468   0.7501
 31E  CAJ  C  CR5   0   0.372  -1.0324  -0.4853   0.3292
 31E  OAH  O  O     0  -0.403  -1.0368   0.7497  -0.2185
 31E  CAD  C  CR15  0  -0.008  -2.3130   1.0541  -0.5346
 31E  CAC  C  CR15  0  -0.333  -3.1351   0.0343  -0.1971
 31E  CAE  C  CR15  0  -0.378  -2.2951  -0.9755   0.3661
 31E  H1   H  H     0   0.295   2.6608  -0.6672  -1.5670
 31E  H2   H  HSH1  0   0.253   3.5100   1.3159  -0.5940
 31E  H3   H  HCH2  0   0.283   0.0822  -2.0015   1.2397
 31E  H4   H  HCH2  0   0.247   0.7459  -0.3980   1.5039
 31E  H5   H  HCR5  0   0.278  -2.4835   2.0173  -0.9875
 31E  H6   H  HCR5  0   0.263  -4.2038  -0.0001  -0.3318
 31E  H7   H  HCR5  0   0.264  -2.5930  -1.9392   0.7466

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
 31E  CAI  NAG  double    1.258  0.020  1.258
 31E  CAI  SAB  single    1.771  0.020  1.771
 31E  NAG  CAF  single    1.450  0.020  1.450
 31E  CAD  OAH  aromatic  1.350  0.020  1.350
 31E  CAD  CAC  aromatic  1.353  0.020  1.353
 31E  OAH  CAJ  aromatic  1.351  0.020  1.351
 31E  CAC  CAE  aromatic  1.429  0.020  1.429
 31E  CAJ  CAF  single    1.486  0.020  1.486
 31E  CAJ  CAE  aromatic  1.355  0.020  1.355
 31E  CAI  H1   single    0.930  0.020  1.080
 31E  SAB  H2   single    1.200  0.020  1.300
 31E  CAF  H3   single    0.970  0.020  1.090
 31E  CAF  H4   single    0.970  0.020  1.090
 31E  CAD  H5   single    0.930  0.020  1.080
 31E  CAC  H6   single    0.930  0.020  1.080
 31E  CAE  H7   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
 31E  H1   CAI  NAG  119.14  3.000
 31E  H1   CAI  SAB  113.93  3.000
 31E  NAG  CAI  SAB  126.93  3.000
 31E  H2   SAB  CAI   95.43  3.000
 31E  CAF  NAG  CAI  120.39  3.000
 31E  H4   CAF  H3   106.57  3.000
 31E  H4   CAF  CAJ  110.27  3.000
 31E  H3   CAF  CAJ  107.43  3.000
 31E  H4   CAF  NAG  112.94  3.000
 31E  H3   CAF  NAG  108.32  3.000
 31E  CAJ  CAF  NAG  111.04  3.000
 31E  CAE  CAJ  OAH  109.80  3.000
 31E  CAE  CAJ  CAF  132.62  3.000
 31E  OAH  CAJ  CAF  117.58  3.000
 31E  CAD  OAH  CAJ  107.71  3.000
 31E  H5   CAD  CAC  133.03  3.000
 31E  H5   CAD  OAH  116.71  3.000
 31E  CAC  CAD  OAH  110.26  3.000
 31E  H6   CAC  CAE  127.56  3.000
 31E  H6   CAC  CAD  126.55  3.000
 31E  CAE  CAC  CAD  105.89  3.000
 31E  H7   CAE  CAC  127.46  3.000
 31E  H7   CAE  CAJ  126.20  3.000
 31E  CAC  CAE  CAJ  106.34  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
 31E  CONST_01  CAC  CAD  OAH  CAJ     0.00   0.0  0
 31E  CONST_02  CAD  CAC  CAE  CAJ     0.00   0.0  0
 31E  CONST_03  CAE  CAC  CAD  OAH     0.00   0.0  0
 31E  CONST_04  CAC  CAE  CAJ  OAH     0.00   0.0  0
 31E  CONST_05  CAE  CAJ  OAH  CAD     0.00   0.0  0
 31E  CONST_06  CAD  OAH  CAJ  CAF   180.00   0.0  0
 31E  CONST_07  CAC  CAE  CAJ  CAF   180.00   0.0  0
 31E  CONST_08  H5   CAD  OAH  CAJ   180.00   0.0  0
 31E  CONST_09  H6   CAC  CAE  CAJ   180.00   0.0  0
 31E  CONST_10  H7   CAE  CAJ  OAH   180.00   0.0  0
 31E  Var_01    OAH  CAJ  CAF  NAG   -66.34  30.0  2
 31E  Var_02    CAJ  CAF  NAG  CAI    99.51  30.0  3
 31E  Var_03    H1   CAI  NAG  CAF  -179.91   0.0  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
 31E  plan-1  CAF  0.020
 31E  plan-1  CAJ  0.020
 31E  plan-1  OAH  0.020
 31E  plan-1  CAD  0.020
 31E  plan-1  CAC  0.020
 31E  plan-1  CAE  0.020
 31E  plan-1  H5   0.020
 31E  plan-1  H6   0.020
 31E  plan-1  H7   0.020
 31E  plan-2  CAI  0.020
 31E  plan-2  SAB  0.020
 31E  plan-2  NAG  0.020
 31E  plan-2  CAF  0.020
 31E  plan-2  H1   0.020

