# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:22:05 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
#
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
 UC1  UC1  N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide  ligand  40  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UC1
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
 UC1  C2   C   CR16  0  -0.474  -0.0552  -0.4117   0.6238
 UC1  C4   C   CR6   0  -0.170   1.8574  -0.3837   2.0647
 UC1  C5   C   CR16  0  -0.208   2.6905  -0.4525   0.9643
 UC1  C6   C   CR16  0  -0.299   2.1658  -0.5079  -0.3172
 UC1  O7   O   O     0  -0.400  -1.3121  -0.4403  -5.9889
 UC1  C8   C   CR5   0   0.385  -0.5471   0.3103  -5.1850
 UC1  C9   C   CR5   0  -0.080  -0.2855  -0.3897  -4.0341
 UC1  C10  C   CR15  0  -0.361  -0.9533  -1.6567  -4.1792
 UC1  C11  C   CR15  0   0.006  -1.5492  -1.6284  -5.3847
 UC1  C    C   C     0   0.114   0.4943   0.0512  -2.8857
 UC1  S    S   S1    0  -0.313   1.6532   1.2356  -2.9968
 UC1  C1   C   CR6   0   0.396   0.7881  -0.4800  -0.4824
 UC1  C3   C   CR6   0   0.479   0.4676  -0.3711   1.9126
 UC1  CL   CL  CL    0  -0.110   2.5260  -0.3234   3.6570
 UC1  OB   O   O2    0  -0.455  -0.2634  -0.3088   3.0295
 UC1  CC   C   CH2   0  -0.263  -1.6903  -0.3444   2.9293
 UC1  CD   C   C1    0  -0.298  -2.2330  -0.4451   4.3131
 UC1  CE   C   C     0   0.108  -2.9128   0.4927   4.9780
 UC1  CF   C   CH3   0  -0.704  -3.4155   0.2255   6.3655
 UC1  CG   C   CH3   0  -0.720  -3.2425   1.8571   4.4543
 UC1  H2   H   HCR6  0   0.305  -1.1250  -0.3828   0.4636
 UC1  H5   H   HCR6  0   0.283   3.7624  -0.4766   1.1059
 UC1  H6   H   HCR6  0   0.276   2.8291  -0.5809  -1.1646
 UC1  H10  H   HCR5  0   0.276  -0.9538  -2.4900  -3.4949
 UC1  H11  H   HCR5  0   0.291  -2.1417  -2.3423  -5.9325
 UC1  HA1  H   HCH3  0   0.261  -0.8552   1.9604  -6.4851
 UC1  HA2  H   HCH3  0   0.261  -0.2351   2.3927  -4.8809
 UC1  HA3  H   HCH3  0   0.264   0.8367   1.6743  -6.0607
 UC1  HN   H   HNH1  0   0.426  -0.6667  -1.1403  -1.7562
 UC1  HC1  H   HCH2  0   0.243  -1.9950  -1.2231   2.3499
 UC1  HC2  H   HCH2  0   0.244  -2.0487   0.5414   2.3982
 UC1  HD   H   H     0   0.242  -2.0520  -1.3955   4.8069
 UC1  HF1  H   HCH3  0   0.239  -4.5001   0.3476   6.4156
 UC1  HF2  H   HCH3  0   0.241  -3.1712  -0.7795   6.7078
 UC1  HF3  H   HCH3  0   0.239  -2.9909   0.9408   7.0739
 UC1  HG1  H   HCH3  0   0.244  -4.3252   1.9951   4.4075
 UC1  HG2  H   HCH3  0   0.243  -2.8630   2.6206   5.1371
 UC1  HG3  H   HCH3  0   0.244  -2.8362   2.0631   3.4671
 UC1  N    N   NH1   0  -0.710   0.1815  -0.5909  -1.7461
 UC1  CA   C   CH3   0  -0.745  -0.1856   1.6574  -5.6810

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
 UC1  C2   C1   aromatic  1.393  0.020  1.393
 UC1  C2   C3   aromatic  1.391  0.020  1.391
 UC1  C2   H2   single    0.930  0.020  1.080
 UC1  C4   C5   aromatic  1.382  0.020  1.382
 UC1  C4   C3   aromatic  1.398  0.020  1.398
 UC1  C4   CL   single    1.728  0.020  1.728
 UC1  C5   C6   aromatic  1.386  0.020  1.386
 UC1  C5   H5   single    0.930  0.020  1.080
 UC1  C6   C1   aromatic  1.388  0.020  1.388
 UC1  C6   H6   single    0.930  0.020  1.080
 UC1  O7   C8   aromatic  1.340  0.020  1.340
 UC1  O7   C11  aromatic  1.354  0.020  1.354
 UC1  C8   C9   aromatic  1.372  0.020  1.372
 UC1  C8   CA   single    1.480  0.020  1.480
 UC1  C9   C10  aromatic  1.440  0.020  1.440
 UC1  C9   C    single    1.456  0.020  1.456
 UC1  C10  C11  aromatic  1.345  0.020  1.345
 UC1  C10  H10  single    0.930  0.020  1.080
 UC1  C11  H11  single    0.930  0.020  1.080
 UC1  CA   HA1  single    0.970  0.020  1.090
 UC1  CA   HA2  single    0.970  0.020  1.090
 UC1  CA   HA3  single    0.970  0.020  1.090
 UC1  C    S    double    1.661  0.020  1.661
 UC1  C    N    single    1.345  0.020  1.345
 UC1  N    C1   single    1.406  0.020  1.406
 UC1  N    HN   single    0.860  0.020  1.020
 UC1  C3   OB   single    1.336  0.020  1.336
 UC1  OB   CC   single    1.431  0.020  1.431
 UC1  CC   CD   single    1.490  0.020  1.490
 UC1  CC   HC1  single    0.970  0.020  1.090
 UC1  CC   HC2  single    0.970  0.020  1.090
 UC1  CD   CE   double    1.336  0.020  1.336
 UC1  CD   HD   single    0.930  0.020  1.080
 UC1  CE   CF   single    1.500  0.020  1.500
 UC1  CE   CG   single    1.498  0.020  1.498
 UC1  CF   HF1  single    0.970  0.020  1.090
 UC1  CF   HF2  single    0.970  0.020  1.090
 UC1  CF   HF3  single    0.970  0.020  1.090
 UC1  CG   HG1  single    0.970  0.020  1.090
 UC1  CG   HG2  single    0.970  0.020  1.090
 UC1  CG   HG3  single    0.970  0.020  1.090

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
 UC1  H2   C2   C3   120.52  3.000
 UC1  H2   C2   C1   118.84  3.000
 UC1  C3   C2   C1   120.64  3.000
 UC1  CL   C4   C3   118.98  3.000
 UC1  CL   C4   C5   120.15  3.000
 UC1  C3   C4   C5   120.87  3.000
 UC1  H5   C5   C6   119.70  3.000
 UC1  H5   C5   C4   119.62  3.000
 UC1  C6   C5   C4   120.67  3.000
 UC1  H6   C6   C1   121.22  3.000
 UC1  H6   C6   C5   119.76  3.000
 UC1  C1   C6   C5   119.02  3.000
 UC1  C11  O7   C8   108.90  3.000
 UC1  CA   C8   C9   134.32  3.000
 UC1  CA   C8   O7   116.63  3.000
 UC1  C9   C8   O7   109.04  3.000
 UC1  C    C9   C10  126.46  3.000
 UC1  C    C9   C8   127.51  3.000
 UC1  C10  C9   C8   106.02  3.000
 UC1  H10  C10  C11  125.79  3.000
 UC1  H10  C10  C9   128.06  3.000
 UC1  C11  C10  C9   106.11  3.000
 UC1  H11  C11  C10  133.27  3.000
 UC1  H11  C11  O7   116.80  3.000
 UC1  C10  C11  O7   109.93  3.000
 UC1  N    C    S    124.02  3.000
 UC1  N    C    C9   113.52  3.000
 UC1  S    C    C9   122.46  3.000
 UC1  N    C1   C6   122.26  3.000
 UC1  N    C1   C2   117.15  3.000
 UC1  C6   C1   C2   120.50  3.000
 UC1  OB   C3   C4   116.95  3.000
 UC1  OB   C3   C2   124.75  3.000
 UC1  C4   C3   C2   118.30  3.000
 UC1  CC   OB   C3   119.07  3.000
 UC1  HC2  CC   HC1  107.56  3.000
 UC1  HC2  CC   CD   112.75  3.000
 UC1  HC1  CC   CD   109.61  3.000
 UC1  HC2  CC   OB   109.92  3.000
 UC1  HC1  CC   OB   109.53  3.000
 UC1  CD   CC   OB   107.45  3.000
 UC1  HD   CD   CE   118.22  3.000
 UC1  HD   CD   CC   114.88  3.000
 UC1  CE   CD   CC   126.89  3.000
 UC1  CG   CE   CF   114.32  3.000
 UC1  CG   CE   CD   125.27  3.000
 UC1  CF   CE   CD   120.40  3.000
 UC1  HF3  CF   HF2  108.24  3.000
 UC1  HF3  CF   HF1  106.43  3.000
 UC1  HF2  CF   HF1  108.14  3.000
 UC1  HF3  CF   CE   110.66  3.000
 UC1  HF2  CF   CE   112.33  3.000
 UC1  HF1  CF   CE   110.81  3.000
 UC1  HG3  CG   HG2  107.78  3.000
 UC1  HG3  CG   HG1  107.91  3.000
 UC1  HG2  CG   HG1  106.43  3.000
 UC1  HG3  CG   CE   114.06  3.000
 UC1  HG2  CG   CE   109.97  3.000
 UC1  HG1  CG   CE   110.38  3.000
 UC1  HN   N    C1   114.45  3.000
 UC1  HN   N    C    116.50  3.000
 UC1  C1   N    C    128.57  3.000
 UC1  HA3  CA   HA2  106.75  3.000
 UC1  HA3  CA   HA1  108.35  3.000
 UC1  HA2  CA   HA1  109.09  3.000
 UC1  HA3  CA   C8   111.07  3.000
 UC1  HA2  CA   C8   110.95  3.000
 UC1  HA1  CA   C8   110.51  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
 UC1  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 UC1  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 UC1  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 UC1  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 UC1  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 UC1  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 UC1  CONST_07  C10  C9   C8   O7      0.00   0.0  0
 UC1  CONST_08  C9   C10  C11  O7      0.00   0.0  0
 UC1  CONST_09  C10  C11  O7   C8      0.00   0.0  0
 UC1  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 UC1  CONST_11  C11  O7   C8   C9      0.00   0.0  0
 UC1  CONST_12  CL   C4   C3   C2    180.00   0.0  0
 UC1  CONST_13  OB   C3   C4   C5    180.00   0.0  0
 UC1  CONST_14  N    C1   C6   C5    180.00   0.0  0
 UC1  CONST_15  CL   C4   C5   C6    180.00   0.0  0
 UC1  CONST_16  C    C9   C8   O7    180.00   0.0  0
 UC1  CONST_17  CA   C8   C9   C10   180.00   0.0  0
 UC1  CONST_18  CA   C8   O7   C11   180.00   0.0  0
 UC1  CONST_19  C    C9   C10  C11   180.00   0.0  0
 UC1  CONST_20  C3   C2   C1   N     180.00   0.0  0
 UC1  CONST_21  OB   C3   C2   C1    180.00   0.0  0
 UC1  CONST_22  H6   C6   C1   C2    180.00   0.0  0
 UC1  CONST_23  H2   C2   C3   C4    180.00   0.0  0
 UC1  CONST_24  H10  C10  C11  O7    180.00   0.0  0
 UC1  CONST_25  H11  C11  O7   C8    180.00   0.0  0
 UC1  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 UC1  CONST_29  C1   N    C    C9    180.00   0.0  0
 UC1  CONST_31  C1   N    C    S       0.00   0.0  0
 UC1  Var_01    S    C    C9   C8    -23.51  30.0  2
 UC1  Var_02    HA1  CA   C8   O7     18.26  30.0  2
 UC1  Var_03    CD   CC   OB   C3    172.53  30.0  3
 UC1  Var_04    CF   CE   CD   CC    178.89   0.0  2
 UC1  Var_05    CE   CD   CC   OB    111.15  30.0  3
 UC1  Var_06    HF1  CF   CE   CD   -121.96  30.0  3
 UC1  Var_07    HG1  CG   CE   CD    118.98  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
 UC1  plan-1  O7   0.020
 UC1  plan-1  C8   0.020
 UC1  plan-1  C9   0.020
 UC1  plan-1  C10  0.020
 UC1  plan-1  C11  0.020
 UC1  plan-1  C    0.020
 UC1  plan-1  H10  0.020
 UC1  plan-1  H11  0.020
 UC1  plan-1  CA   0.020
 UC1  plan-2  C2   0.020
 UC1  plan-2  C4   0.020
 UC1  plan-2  C5   0.020
 UC1  plan-2  C6   0.020
 UC1  plan-2  C1   0.020
 UC1  plan-2  C3   0.020
 UC1  plan-2  CL   0.020
 UC1  plan-2  OB   0.020
 UC1  plan-2  H2   0.020
 UC1  plan-2  H5   0.020
 UC1  plan-2  H6   0.020
 UC1  plan-2  N    0.020
 UC1  plan-3  C    0.020
 UC1  plan-3  C1   0.020
 UC1  plan-3  HN   0.020
 UC1  plan-3  N    0.020
 UC1  plan-4  C9   0.020
 UC1  plan-4  C    0.020
 UC1  plan-4  S    0.020
 UC1  plan-4  N    0.020
 UC1  plan-5  CC   0.020
 UC1  plan-5  CD   0.020
 UC1  plan-5  CE   0.020
 UC1  plan-5  CF   0.020
 UC1  plan-5  CG   0.020
 UC1  plan-5  HD   0.020

