# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:47:34 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1C(=O)Nc2ccc(F)cc12
#
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
 0TI  0TI  (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one  ligand  18  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0TI
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
 0TI  C    C  CR16  0  -0.418   2.2301  -1.1362  -0.1595
 0TI  F    F  F     0  -0.320   3.5085   0.8249  -0.0022
 0TI  N    N  NR15  0  -0.743  -1.4773  -1.3695  -0.0339
 0TI  O    O  O     0  -0.446  -3.5201  -0.3172   0.0104
 0TI  C1   C  CR16  0  -0.287   0.9892  -1.7699  -0.1717
 0TI  O1   O  OH1   0  -0.645  -1.7080   1.9797  -0.5836
 0TI  C2   C  CR56  0   0.402  -0.1377  -0.9856  -0.0280
 0TI  C3   C  CR56  0   0.010  -0.0501   0.3941   0.1358
 0TI  C4   C  CR16  0  -0.466   1.1725   1.0294   0.1460
 0TI  C5   C  CR6   0   0.523   2.2995   0.2346  -0.0057
 0TI  C6   C  CR15  0  -0.124  -1.4322   0.9419   0.3079
 0TI  C7   C  CR5   0   0.507  -2.3107  -0.3033   0.0753
 0TI  H    H  HCR6  0   0.285   3.1367  -1.7156  -0.2738
 0TI  HN   H  HNR5  0   0.415  -1.7962  -2.3113  -0.2062
 0TI  H1   H  HCR6  0   0.282   0.9244  -2.8422  -0.2961
 0TI  HO1  H  HOH1  0   0.465  -2.5494   2.3779  -0.3368
 0TI  H4   H  HCR6  0   0.283   1.2597   2.1015   0.2687
 0TI  H6   H  HCR5  0   0.276  -1.5811   1.2470   1.3544

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
 0TI  C   C1   aromatic  1.393  0.020  1.393
 0TI  C   C5   aromatic  1.381  0.020  1.381
 0TI  F   C5   single    1.345  0.020  1.345
 0TI  N   C2   single    1.394  0.020  1.394
 0TI  N   C7   single    1.358  0.020  1.358
 0TI  O   C7   double    1.211  0.020  1.211
 0TI  C1  C2   aromatic  1.381  0.020  1.381
 0TI  O1  C6   single    1.396  0.020  1.396
 0TI  C2  C3   aromatic  1.392  0.020  1.392
 0TI  C3  C4   aromatic  1.378  0.020  1.378
 0TI  C3  C6   single    1.497  0.020  1.497
 0TI  C4  C5   aromatic  1.387  0.020  1.387
 0TI  C6  C7   single    1.542  0.020  1.542
 0TI  C   H    single    0.930  0.020  1.080
 0TI  N   HN   single    0.860  0.020  1.020
 0TI  C1  H1   single    0.930  0.020  1.080
 0TI  O1  HO1  single    0.850  0.020  0.980
 0TI  C4  H4   single    0.930  0.020  1.080
 0TI  C6  H6   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
 0TI  H    C   C5  120.08  3.000
 0TI  H    C   C1  120.11  3.000
 0TI  C5   C   C1  119.81  3.000
 0TI  HN   N   C7  123.55  3.000
 0TI  HN   N   C2  124.17  3.000
 0TI  C7   N   C2  111.93  3.000
 0TI  H1   C1  C2  121.76  3.000
 0TI  H1   C1  C   120.36  3.000
 0TI  C2   C1  C   117.88  3.000
 0TI  HO1  O1  C6  108.45  3.000
 0TI  C3   C2  C1  121.60  3.000
 0TI  C3   C2  N   109.51  3.000
 0TI  C1   C2  N   128.89  3.000
 0TI  C6   C3  C4  130.53  3.000
 0TI  C6   C3  C2  108.55  3.000
 0TI  C4   C3  C2  120.91  3.000
 0TI  H4   C4  C5  120.95  3.000
 0TI  H4   C4  C3  121.93  3.000
 0TI  C5   C4  C3  117.12  3.000
 0TI  C4   C5  F   118.58  3.000
 0TI  C4   C5  C   122.68  3.000
 0TI  F    C5  C   118.75  3.000
 0TI  H6   C6  C7  106.88  3.000
 0TI  H6   C6  C3  109.63  3.000
 0TI  C7   C6  C3  102.32  3.000
 0TI  H6   C6  O1  112.00  3.000
 0TI  C7   C6  O1  113.06  3.000
 0TI  C3   C6  O1  112.41  3.000
 0TI  C6   C7  O   125.90  3.000
 0TI  C6   C7  N   107.25  3.000
 0TI  O    C7  N   126.85  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
 0TI  CONST_01  C3  C2  C1  C     0.00  0.0  0
 0TI  CONST_02  C3  C4  C5  C     0.00  0.0  0
 0TI  CONST_03  C4  C5  C   C1    0.00  0.0  0
 0TI  CONST_04  C4  C3  C2  C1    0.00  0.0  0
 0TI  CONST_05  C5  C   C1  C2    0.00  0.0  0
 0TI  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 0TI  CONST_07  C6  C7  N   C2    0.00  0.0  0
 0TI  CONST_08  C1  C   C5  F   180.00  0.0  0
 0TI  CONST_09  C3  C4  C5  F   180.00  0.0  0
 0TI  CONST_10  C2  N   C7  O   180.00  0.0  0
 0TI  CONST_11  H4  C4  C5  C   180.00  0.0  0
 0TI  CONST_12  H1  C1  C2  N     0.00  0.0  0
 0TI  CONST_13  H   C   C1  C2  180.00  0.0  0
 0TI  CONST_14  HN  N   C7  C6  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0TI  chir_01  C6  O1  C3  C7  positiv

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
 0TI  plan-1  C   0.020
 0TI  plan-1  F   0.020
 0TI  plan-1  N   0.020
 0TI  plan-1  O   0.020
 0TI  plan-1  C1  0.020
 0TI  plan-1  C2  0.020
 0TI  plan-1  C3  0.020
 0TI  plan-1  C4  0.020
 0TI  plan-1  C5  0.020
 0TI  plan-1  C6  0.020
 0TI  plan-1  C7  0.020
 0TI  plan-1  H   0.020
 0TI  plan-1  HN  0.020
 0TI  plan-1  H1  0.020
 0TI  plan-1  H4  0.020

