# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:04:25 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 5-hydroxy-1,2-dihydro-6H-indol-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC2=CCNC2=CC1=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
 G7J  G7J  5-hydroxy-1,2-dihydro-6H-indol-6-one  ligand  18  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G7J
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
 G7J  N1   N  NR15  0  -0.684  -2.2355   1.0104   0.0211
 G7J  C2   C  CH2   0  -0.284  -3.1111  -0.1330   0.0048
 G7J  C3   C  CR15  0  -0.315  -2.1550  -1.2703  -0.0297
 G7J  C4   C  CR16  0  -0.424   0.3809  -1.4695  -0.0521
 G7J  C5   C  CR6   0   0.269   1.4876  -0.7039  -0.0402
 G7J  C6   C  CR6   0   0.310   1.4451   0.7949  -0.0024
 G7J  C7   C  CR16  0  -0.502   0.1816   1.4359   0.0217
 G7J  C8   C  CR56  0   0.445  -0.9499   0.6551   0.0077
 G7J  C9   C  CR56  0   0.078  -0.8916  -0.8062  -0.0278
 G7J  O1   O  OH1   0  -0.624   2.7213  -1.2085  -0.0604
 G7J  O2   O  O     0  -0.516   2.5450   1.3661   0.0050
 G7J  HN1  H  HNR5  0   0.413  -2.5641   1.9607   0.0603
 G7J  H2   H  HCH2  0   0.283  -3.7518  -0.1639   0.8922
 G7J  H1   H  HCH2  0   0.283  -3.7736  -0.1249  -0.8666
 G7J  H3   H  HCR5  0   0.283  -2.4684  -2.3037  -0.0544
 G7J  H4   H  HCR6  0   0.264   0.4330  -2.5506  -0.0776
 G7J  H7   H  HCR6  0   0.258   0.1288   2.5166   0.0481
 G7J  H1O  H  HOH1  0   0.462   3.3238  -0.4418  -0.0445

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
 G7J  O2  C6   double  1.239  0.020  1.239
 G7J  C7  C6   single  1.417  0.020  1.417
 G7J  C7  C8   double  1.375  0.020  1.375
 G7J  C6  C5   single  1.500  0.020  1.500
 G7J  N1  C2   single  1.440  0.020  1.440
 G7J  N1  C8   single  1.334  0.020  1.334
 G7J  C2  C3   single  1.486  0.020  1.486
 G7J  C8  C9   single  1.463  0.020  1.463
 G7J  C5  O1   single  1.333  0.020  1.333
 G7J  C5  C4   double  1.346  0.020  1.346
 G7J  C9  C4   single  1.435  0.020  1.435
 G7J  C9  C3   double  1.346  0.020  1.346
 G7J  N1  HN1  single  0.860  0.020  1.020
 G7J  C2  H2   single  0.970  0.020  1.090
 G7J  C2  H1   single  0.970  0.020  1.090
 G7J  C3  H3   single  0.930  0.020  1.080
 G7J  C4  H4   single  0.930  0.020  1.080
 G7J  C7  H7   single  0.930  0.020  1.080
 G7J  O1  H1O  single  0.850  0.020  0.980

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
 G7J  HN1  N1  C8  124.52  3.000
 G7J  HN1  N1  C2  123.48  3.000
 G7J  C8   N1  C2  111.99  3.000
 G7J  H1   C2  H2  106.93  3.000
 G7J  H1   C2  C3  112.12  3.000
 G7J  H2   C2  C3  111.94  3.000
 G7J  H1   C2  N1  111.78  3.000
 G7J  H2   C2  N1  111.66  3.000
 G7J  C3   C2  N1  102.51  3.000
 G7J  H3   C3  C9  127.03  3.000
 G7J  H3   C3  C2  123.10  3.000
 G7J  C9   C3  C2  109.88  3.000
 G7J  H4   C4  C9  120.30  3.000
 G7J  H4   C4  C5  121.91  3.000
 G7J  C9   C4  C5  117.78  3.000
 G7J  O1   C5  C6  113.88  3.000
 G7J  O1   C5  C4  123.07  3.000
 G7J  C6   C5  C4  123.05  3.000
 G7J  O2   C6  C7  125.64  3.000
 G7J  C7   C6  C5  118.54  3.000
 G7J  O2   C6  C5  115.82  3.000
 G7J  H7   C7  C8  121.81  3.000
 G7J  H7   C7  C6  119.71  3.000
 G7J  C8   C7  C6  118.48  3.000
 G7J  C9   C8  C7  122.33  3.000
 G7J  C9   C8  N1  107.74  3.000
 G7J  C7   C8  N1  129.93  3.000
 G7J  C8   C9  C4  119.82  3.000
 G7J  C4   C9  C3  132.29  3.000
 G7J  C8   C9  C3  107.88  3.000
 G7J  H1O  O1  C5  105.90  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
 G7J  Var_01  C9  C3  C2  N1     0.20  30.0  1
 G7J  Var_02  C7  C8  N1  C2  -179.69  30.0  1
 G7J  Var_03  C8  C9  C3  C2    -0.01  30.0  1
 G7J  Var_04  C8  N1  C2  C3    -0.34  30.0  1

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
 G7J  plan-1  N1   0.020
 G7J  plan-1  C3   0.020
 G7J  plan-1  C4   0.020
 G7J  plan-1  C5   0.020
 G7J  plan-1  C6   0.020
 G7J  plan-1  C7   0.020
 G7J  plan-1  C8   0.020
 G7J  plan-1  C9   0.020
 G7J  plan-1  O1   0.020
 G7J  plan-1  O2   0.020
 G7J  plan-1  H4   0.020
 G7J  plan-1  H7   0.020
 G7J  plan-2  N1   0.020
 G7J  plan-2  C2   0.020
 G7J  plan-2  C8   0.020
 G7J  plan-2  HN1  0.020

