# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:43:48 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
#
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
 UTV  UTV  1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one  ligand  40  23  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UTV
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
 UTV  C4   C  CR6   0  -0.001  21.8109  15.1545  -11.6734
 UTV  C5   C  CR16  0  -0.287  23.0527  14.7117  -12.1069
 UTV  C6   C  CR16  0  -0.250  23.5738  15.1088  -13.3325
 UTV  C7   C  CR16  0  -0.258  22.8537  15.9720  -14.1401
 UTV  C8   C  CR16  0  -0.337  21.6149  16.4441  -13.7239
 UTV  C10  C  CH1   0   0.638  18.8712  16.6718  -12.8899
 UTV  C13  C  CR16  0  -0.233  24.7536  15.1846   -7.7531
 UTV  C15  C  CR16  0  -0.283  24.5834  12.8126   -7.3867
 UTV  C17  C  CR5   0   0.379  22.6355  11.7140   -8.6793
 UTV  O1   O  O     0  -0.411  22.7082  10.5333   -8.4072
 UTV  C1   C  CR5   0  -0.042  21.5549  12.3262   -9.5824
 UTV  C2   C  CH3   0  -0.638  20.1996  12.1613   -8.8926
 UTV  C    C  CH3   0  -0.637  21.5597  11.6620  -10.9545
 UTV  C16  C  CR56  0  -0.128  23.4852  12.8025   -8.2412
 UTV  C14  C  CR16  0  -0.288  25.2206  14.0130   -7.1393
 UTV  C12  C  CR16  0  -0.327  23.6670  15.1944   -8.6084
 UTV  C11  C  CR56  0   0.429  23.0199  13.9768   -8.8529
 UTV  N    N  NR5   0  -0.547  21.9509  13.7315   -9.6467
 UTV  C3   C  CH2   0  -0.353  21.2102  14.7392  -10.3463
 UTV  C9   C  CR6   0   0.333  21.1060  16.0265  -12.5041
 UTV  O    O  O2    0  -0.484  19.8941  16.4618  -12.0223
 UTV  F1   F  F     0  -0.332  18.8616  17.9649  -13.2975
 UTV  F    F  F     0  -0.310  17.7357  16.4853  -12.1984
 UTV  H1   H  HCR6  0   0.262  23.6248  14.0370  -11.4851
 UTV  H2   H  HCR6  0   0.261  24.5422  14.7439  -13.6468
 UTV  H3   H  HCR6  0   0.266  23.2504  16.2943  -15.0934
 UTV  H4   H  HCR6  0   0.284  21.0766  17.1436  -14.3498
 UTV  H5   H  HCH1  0   0.207  18.8913  16.0234  -13.7687
 UTV  H6   H  HCR6  0   0.266  25.2639  16.1188   -7.5546
 UTV  H7   H  HCR6  0   0.261  24.9239  11.8942   -6.9248
 UTV  H8   H  HCH3  0   0.246  20.1926  12.6387   -7.9123
 UTV  H9   H  HCH3  0   0.247  19.3993  12.5973   -9.4919
 UTV  H10  H  HCH3  0   0.248  19.9752  11.1029   -8.7633
 UTV  H11  H  HCH3  0   0.247  21.2896  10.6108  -10.8570
 UTV  H12  H  HCH3  0   0.244  20.8298  12.1324  -11.6151
 UTV  H13  H  HCH3  0   0.244  22.5383  11.7218  -11.4305
 UTV  H14  H  HCR6  0   0.258  26.0762  14.0561   -6.4798
 UTV  H15  H  HCR6  0   0.269  23.3408  16.1162   -9.0713
 UTV  H16  H  HCH2  0   0.279  21.1000  15.6183   -9.7029
 UTV  H17  H  HCH2  0   0.280  20.1950  14.3713  -10.5054

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
 UTV  C7   C6   aromatic  1.384  0.020  1.384
 UTV  C7   C8   aromatic  1.389  0.020  1.389
 UTV  C6   C5   aromatic  1.390  0.020  1.390
 UTV  C8   C9   aromatic  1.386  0.020  1.386
 UTV  C5   C4   aromatic  1.388  0.020  1.388
 UTV  C9   C4   aromatic  1.395  0.020  1.395
 UTV  C9   O    single    1.375  0.020  1.375
 UTV  F1   C10  single    1.356  0.020  1.356
 UTV  C4   C3   single    1.515  0.020  1.515
 UTV  C10  O    single    1.358  0.020  1.358
 UTV  C10  F    single    1.343  0.020  1.343
 UTV  C3   N    single    1.433  0.020  1.433
 UTV  C    C1   single    1.524  0.020  1.524
 UTV  N    C1   single    1.461  0.020  1.461
 UTV  N    C11  single    1.354  0.020  1.354
 UTV  C1   C2   single    1.530  0.020  1.530
 UTV  C1   C17  single    1.536  0.020  1.536
 UTV  C11  C12  aromatic  1.400  0.020  1.400
 UTV  C11  C16  aromatic  1.403  0.020  1.403
 UTV  C12  C13  aromatic  1.383  0.020  1.383
 UTV  C17  C16  single    1.449  0.020  1.449
 UTV  C17  O1   double    1.214  0.020  1.214
 UTV  C16  C15  aromatic  1.391  0.020  1.391
 UTV  C13  C14  aromatic  1.403  0.020  1.403
 UTV  C15  C14  aromatic  1.381  0.020  1.381
 UTV  C5   H1   single    0.930  0.020  1.080
 UTV  C6   H2   single    0.930  0.020  1.080
 UTV  C7   H3   single    0.930  0.020  1.080
 UTV  C8   H4   single    0.930  0.020  1.080
 UTV  C10  H5   single    0.970  0.020  1.090
 UTV  C13  H6   single    0.930  0.020  1.080
 UTV  C15  H7   single    0.930  0.020  1.080
 UTV  C2   H8   single    0.970  0.020  1.090
 UTV  C2   H9   single    0.970  0.020  1.090
 UTV  C2   H10  single    0.970  0.020  1.090
 UTV  C    H11  single    0.970  0.020  1.090
 UTV  C    H12  single    0.970  0.020  1.090
 UTV  C    H13  single    0.970  0.020  1.090
 UTV  C14  H14  single    0.930  0.020  1.080
 UTV  C12  H15  single    0.930  0.020  1.080
 UTV  C3   H16  single    0.970  0.020  1.090
 UTV  C3   H17  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
 UTV  C9   C4   C3   119.51  3.000
 UTV  C3   C4   C5   122.76  3.000
 UTV  C9   C4   C5   117.73  3.000
 UTV  H1   C5   C6   119.15  3.000
 UTV  H1   C5   C4   119.52  3.000
 UTV  C6   C5   C4   121.32  3.000
 UTV  H2   C6   C7   120.44  3.000
 UTV  H2   C6   C5   119.71  3.000
 UTV  C7   C6   C5   119.85  3.000
 UTV  H3   C7   C8   119.32  3.000
 UTV  H3   C7   C6   120.61  3.000
 UTV  C8   C7   C6   120.06  3.000
 UTV  H4   C8   C9   121.41  3.000
 UTV  H4   C8   C7   119.33  3.000
 UTV  C9   C8   C7   119.25  3.000
 UTV  H5   C10  F    110.34  3.000
 UTV  H5   C10  F1   108.93  3.000
 UTV  F    C10  F1   106.34  3.000
 UTV  H5   C10  O    114.11  3.000
 UTV  F    C10  O    106.66  3.000
 UTV  F1   C10  O    110.18  3.000
 UTV  H6   C13  C12  118.53  3.000
 UTV  H6   C13  C14  118.91  3.000
 UTV  C12  C13  C14  122.56  3.000
 UTV  H7   C15  C14  121.03  3.000
 UTV  H7   C15  C16  120.25  3.000
 UTV  C14  C15  C16  118.71  3.000
 UTV  C16  C17  C1   106.92  3.000
 UTV  C16  C17  O1   128.90  3.000
 UTV  C1   C17  O1   124.18  3.000
 UTV  N    C1   C    112.24  3.000
 UTV  N    C1   C2   111.32  3.000
 UTV  C    C1   C2   111.20  3.000
 UTV  C2   C1   C17  108.38  3.000
 UTV  N    C1   C17  102.63  3.000
 UTV  C    C1   C17  110.70  3.000
 UTV  H10  C2   H9   107.60  3.000
 UTV  H10  C2   H8   108.49  3.000
 UTV  H9   C2   H8   108.32  3.000
 UTV  H10  C2   C1   109.92  3.000
 UTV  H9   C2   C1   111.05  3.000
 UTV  H8   C2   C1   111.34  3.000
 UTV  H13  C    H12  108.22  3.000
 UTV  H13  C    H11  108.33  3.000
 UTV  H12  C    H11  107.71  3.000
 UTV  H13  C    C1   111.84  3.000
 UTV  H12  C    C1   110.80  3.000
 UTV  H11  C    C1   109.82  3.000
 UTV  C11  C16  C17  107.61  3.000
 UTV  C17  C16  C15  130.85  3.000
 UTV  C11  C16  C15  121.54  3.000
 UTV  H14  C14  C15  120.60  3.000
 UTV  H14  C14  C13  119.81  3.000
 UTV  C15  C14  C13  119.59  3.000
 UTV  H15  C12  C11  121.79  3.000
 UTV  H15  C12  C13  120.51  3.000
 UTV  C11  C12  C13  117.70  3.000
 UTV  N    C11  C12  128.66  3.000
 UTV  C12  C11  C16  119.89  3.000
 UTV  N    C11  C16  111.45  3.000
 UTV  C3   N    C11  124.54  3.000
 UTV  C11  N    C1   111.24  3.000
 UTV  C3   N    C1   123.89  3.000
 UTV  H17  C3   H16  105.23  3.000
 UTV  H17  C3   N    108.35  3.000
 UTV  H16  C3   N    109.26  3.000
 UTV  H17  C3   C4   109.48  3.000
 UTV  H16  C3   C4   109.55  3.000
 UTV  N    C3   C4   114.55  3.000
 UTV  O    C9   C8   122.45  3.000
 UTV  O    C9   C4   115.75  3.000
 UTV  C8   C9   C4   121.78  3.000
 UTV  C9   O    C10  119.29  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
 UTV  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 UTV  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 UTV  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 UTV  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 UTV  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 UTV  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 UTV  CONST_07  C16  C11  C12  C13     0.00   0.0  0
 UTV  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 UTV  CONST_09  C12  C11  C16  C15     0.00   0.0  0
 UTV  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 UTV  CONST_11  C11  C12  C13  C14     0.00   0.0  0
 UTV  CONST_12  C11  C16  C15  C14     0.00   0.0  0
 UTV  CONST_13  O    C9   C4   C5    180.00   0.0  0
 UTV  CONST_14  C3   C4   C5   C6    180.00   0.0  0
 UTV  CONST_15  O    C9   C8   C7    180.00   0.0  0
 UTV  CONST_16  C3   C4   C9   C8    180.00   0.0  0
 UTV  CONST_17  H2   C6   C5   C4    180.00   0.0  0
 UTV  CONST_18  H4   C8   C9   C4    180.00   0.0  0
 UTV  CONST_19  H3   C7   C6   C5    180.00   0.0  0
 UTV  CONST_20  H1   C5   C6   C7    180.00   0.0  0
 UTV  CONST_21  H7   C15  C14  C13   180.00   0.0  0
 UTV  CONST_22  H6   C13  C14  C15   180.00   0.0  0
 UTV  CONST_23  H15  C12  C11  C16   180.00   0.0  0
 UTV  CONST_24  H14  C14  C15  C16   180.00   0.0  0
 UTV  Var_01    C1   C17  C16  C15   177.99  30.0  1
 UTV  Var_02    C11  N    C1   C17    -3.90  30.0  1
 UTV  Var_03    C12  C11  N    C1   -177.78  30.0  1
 UTV  Var_04    N    C1   C17  C16     3.61  30.0  1
 UTV  Var_05    C1   N    C3   C4   -103.63  30.0  3
 UTV  Var_06    N    C3   C4   C5     -7.05  30.0  2
 UTV  Var_07    H11  C    C1   C17    64.23  30.0  3
 UTV  Var_08    H8   C2   C1   C17    58.30  30.0  3
 UTV  Var_09    F1   C10  O    C9    -92.39  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
 UTV  plan-1  C4   0.020
 UTV  plan-1  C5   0.020
 UTV  plan-1  C6   0.020
 UTV  plan-1  C7   0.020
 UTV  plan-1  C8   0.020
 UTV  plan-1  C3   0.020
 UTV  plan-1  C9   0.020
 UTV  plan-1  O    0.020
 UTV  plan-1  H1   0.020
 UTV  plan-1  H2   0.020
 UTV  plan-1  H3   0.020
 UTV  plan-1  H4   0.020
 UTV  plan-2  C13  0.020
 UTV  plan-2  C15  0.020
 UTV  plan-2  C17  0.020
 UTV  plan-2  C16  0.020
 UTV  plan-2  C14  0.020
 UTV  plan-2  C12  0.020
 UTV  plan-2  C11  0.020
 UTV  plan-2  N    0.020
 UTV  plan-2  H6   0.020
 UTV  plan-2  H7   0.020
 UTV  plan-2  H14  0.020
 UTV  plan-2  H15  0.020
 UTV  plan-3  C17  0.020
 UTV  plan-3  O1   0.020
 UTV  plan-3  C1   0.020
 UTV  plan-3  C16  0.020

