# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:02:48 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 3,3-dimethyl-7-(methylamino)-1~{H}-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cccc2c1NC(=O)C2(C)C
#
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
 J0L  J0L  3,3-dimethyl-7-(methylamino)-1~{H}-indol-2-one  ligand  28  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J0L
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
 J0L  C1   C  CR16  0  -0.366  -14.8294  10.0155  21.7405
 J0L  C2   C  CR16  0  -0.255  -15.1796   8.7290  22.1383
 J0L  C3   C  CR16  0  -0.367  -15.2100   8.3729  23.4808
 J0L  C4   C  CR6   0   0.306  -14.5047  11.0121  22.6703
 J0L  C5   C  CR56  0   0.313  -14.5650  10.6302  24.0135
 J0L  C6   C  CR56  0   0.105  -14.8955   9.3464  24.4125
 J0L  C7   C  CR5   0  -0.317  -14.8497   9.2768  25.9146
 J0L  C8   C  CR5   0   0.564  -14.4692  10.7112  26.2947
 J0L  C11  C  CH3   0  -0.630  -16.2101   8.9303  26.5212
 J0L  C12  C  CH3   0  -0.629  -13.7728   8.3095  26.4119
 J0L  C14  C  CH3   0  -0.538  -13.9873  12.6460  20.9256
 J0L  N13  N  NH1   0  -0.678  -14.1898  12.3096  22.3143
 J0L  N9   N  NR15  0  -0.738  -14.3146  11.4159  25.1435
 J0L  O10  O  O     0  -0.453  -14.3324  11.1465  27.4200
 J0L  H1   H  HCR6  0   0.265  -14.8064  10.2426  20.6830
 J0L  H2   H  HCR6  0   0.246  -15.4219   7.9965  21.3792
 J0L  H3   H  HCR6  0   0.242  -15.4722   7.3680  23.7871
 J0L  H4   H  HCH3  0   0.239  -16.1635   8.9614  27.6102
 J0L  H5   H  HCH3  0   0.239  -16.9864   9.6210  26.1908
 J0L  H6   H  HCH3  0   0.243  -16.5065   7.9233  26.2254
 J0L  H7   H  HCH3  0   0.239  -13.7030   8.3375  27.4999
 J0L  H8   H  HCH3  0   0.243  -14.0222   7.2905  26.1149
 J0L  H9   H  HCH3  0   0.239  -12.7933   8.5509  25.9981
 J0L  H10  H  HCH3  0   0.254  -13.6903  13.6903  20.8632
 J0L  H11  H  HCH3  0   0.218  -13.2165  12.0417  20.4335
 J0L  H12  H  HCH3  0   0.235  -14.9129  12.5337  20.3593
 J0L  H13  H  HNH1  0   0.378  -13.5238  12.7591  22.9225
 J0L  H14  H  HNR5  0   0.405  -14.1066  12.4029  25.1347

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
 J0L  C14  N13  single    1.443  0.020  1.443
 J0L  C1   C2   aromatic  1.391  0.020  1.391
 J0L  C1   C4   aromatic  1.401  0.020  1.401
 J0L  C2   C3   aromatic  1.389  0.020  1.389
 J0L  N13  C4   single    1.382  0.020  1.382
 J0L  C4   C5   aromatic  1.398  0.020  1.398
 J0L  C3   C6   aromatic  1.384  0.020  1.384
 J0L  C5   C6   aromatic  1.384  0.020  1.384
 J0L  C5   N9   single    1.399  0.020  1.399
 J0L  C6   C7   single    1.504  0.020  1.504
 J0L  N9   C8   single    1.359  0.020  1.359
 J0L  C7   C8   single    1.532  0.020  1.532
 J0L  C7   C12  single    1.531  0.020  1.531
 J0L  C7   C11  single    1.529  0.020  1.529
 J0L  C8   O10  double    1.214  0.020  1.214
 J0L  C1   H1   single    0.930  0.020  1.080
 J0L  C2   H2   single    0.930  0.020  1.080
 J0L  C3   H3   single    0.930  0.020  1.080
 J0L  C11  H4   single    0.970  0.020  1.090
 J0L  C11  H5   single    0.970  0.020  1.090
 J0L  C11  H6   single    0.970  0.020  1.090
 J0L  C12  H7   single    0.970  0.020  1.090
 J0L  C12  H8   single    0.970  0.020  1.090
 J0L  C12  H9   single    0.970  0.020  1.090
 J0L  C14  H10  single    0.970  0.020  1.090
 J0L  C14  H11  single    0.970  0.020  1.090
 J0L  C14  H12  single    0.970  0.020  1.090
 J0L  N13  H13  single    0.890  0.020  1.040
 J0L  N9   H14  single    0.860  0.020  1.020

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
 J0L  H1   C1   C4   119.63  3.000
 J0L  H1   C1   C2   118.61  3.000
 J0L  C4   C1   C2   121.75  3.000
 J0L  H2   C2   C3   119.95  3.000
 J0L  H2   C2   C1   118.79  3.000
 J0L  C3   C2   C1   121.25  3.000
 J0L  H3   C3   C6   121.17  3.000
 J0L  H3   C3   C2   121.10  3.000
 J0L  C6   C3   C2   117.73  3.000
 J0L  N13  C4   C5   120.93  3.000
 J0L  C5   C4   C1   115.68  3.000
 J0L  N13  C4   C1   123.35  3.000
 J0L  N9   C5   C6   109.32  3.000
 J0L  N9   C5   C4   127.96  3.000
 J0L  C6   C5   C4   122.72  3.000
 J0L  C7   C6   C5   108.87  3.000
 J0L  C7   C6   C3   130.29  3.000
 J0L  C5   C6   C3   120.84  3.000
 J0L  C12  C7   C11  110.72  3.000
 J0L  C11  C7   C8   109.56  3.000
 J0L  C12  C7   C8   109.66  3.000
 J0L  C11  C7   C6   112.30  3.000
 J0L  C12  C7   C6   112.03  3.000
 J0L  C8   C7   C6   102.24  3.000
 J0L  O10  C8   N9   125.91  3.000
 J0L  O10  C8   C7   126.41  3.000
 J0L  N9   C8   C7   107.68  3.000
 J0L  H6   C11  H5   108.02  3.000
 J0L  H6   C11  H4   107.99  3.000
 J0L  H5   C11  H4   108.36  3.000
 J0L  H6   C11  C7   110.08  3.000
 J0L  H5   C11  C7   111.69  3.000
 J0L  H4   C11  C7   110.59  3.000
 J0L  H9   C12  H8   108.00  3.000
 J0L  H9   C12  H7   108.39  3.000
 J0L  H8   C12  H7   108.08  3.000
 J0L  H9   C12  C7   111.64  3.000
 J0L  H8   C12  C7   109.95  3.000
 J0L  H7   C12  C7   110.67  3.000
 J0L  H12  C14  H11  107.87  3.000
 J0L  H12  C14  H10  107.50  3.000
 J0L  H11  C14  H10  108.16  3.000
 J0L  H12  C14  N13  110.89  3.000
 J0L  H11  C14  N13  113.71  3.000
 J0L  H10  C14  N13  108.50  3.000
 J0L  H13  N13  C14  112.59  3.000
 J0L  H13  N13  C4   114.46  3.000
 J0L  C14  N13  C4   119.92  3.000
 J0L  H14  N9   C8   122.58  3.000
 J0L  H14  N9   C5   125.41  3.000
 J0L  C8   N9   C5   111.88  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
 J0L  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 J0L  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 J0L  CONST_03  C5   C4   C1   C2      0.00   0.0  0
 J0L  CONST_04  C5   C6   C3   C2      0.00   0.0  0
 J0L  CONST_05  C4   C1   C2   C3      0.00   0.0  0
 J0L  CONST_06  C4   C5   C6   C3      0.00   0.0  0
 J0L  CONST_07  C7   C8   N9   C5      0.00   0.0  0
 J0L  CONST_08  N13  C4   C1   C2    180.00   0.0  0
 J0L  CONST_09  N13  C4   C5   C6    180.00   0.0  0
 J0L  CONST_10  N9   C5   C4   N13     0.00   0.0  0
 J0L  CONST_11  O10  C8   N9   C5    180.00   0.0  0
 J0L  CONST_12  H3   C3   C2   C1    180.00   0.0  0
 J0L  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 J0L  CONST_14  H2   C2   C1   C4    180.00   0.0  0
 J0L  CONST_15  H14  N9   C8   C7    180.00   0.0  0
 J0L  CONST_16  C14  N13  C4   C1      0.00   0.0  0
 J0L  CONST_17  C14  N13  C4   C5    180.00   0.0  0
 J0L  Var_01    C12  C7   C6   C3     64.13  30.0  1
 J0L  Var_02    N9   C8   C7   C11  -120.32  30.0  1
 J0L  Var_03    H7   C12  C7   C6    175.34  30.0  3
 J0L  Var_04    H4   C11  C7   C6   -175.71  30.0  3
 J0L  Var_05    H10  C14  N13  C4   -176.52  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
 J0L  plan-1  C4   0.020
 J0L  plan-1  C14  0.020
 J0L  plan-1  N13  0.020
 J0L  plan-1  H13  0.020
 J0L  plan-2  C1   0.020
 J0L  plan-2  C2   0.020
 J0L  plan-2  C3   0.020
 J0L  plan-2  C4   0.020
 J0L  plan-2  C5   0.020
 J0L  plan-2  C6   0.020
 J0L  plan-2  C7   0.020
 J0L  plan-2  C8   0.020
 J0L  plan-2  N13  0.020
 J0L  plan-2  N9   0.020
 J0L  plan-2  O10  0.020
 J0L  plan-2  H1   0.020
 J0L  plan-2  H2   0.020
 J0L  plan-2  H3   0.020
 J0L  plan-2  H14  0.020

