# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:20:04 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: 1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Cc2ccccc2N1
#
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
 W6P  W6P  1,3-dihydro-2H-indol-2-one  ligand  17  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W6P
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
 W6P  C02   C  CR5   0   0.512  -45.7191  -36.1100  -0.8136
 W6P  C03   C  CH2   0  -0.619  -46.1110  -35.0585  -1.8409
 W6P  C04   C  CR56  0   0.007  -44.9355  -35.0208  -2.7643
 W6P  C05   C  CR16  0  -0.322  -44.6738  -34.2741  -3.8936
 W6P  C06   C  CR16  0  -0.267  -43.4604  -34.4562  -4.5584
 W6P  C07   C  CR16  0  -0.266  -42.5326  -35.3759  -4.0872
 W6P  C08   C  CR16  0  -0.308  -42.7854  -36.1379  -2.9480
 W6P  C09   C  CR56  0   0.409  -43.9933  -35.9418  -2.3053
 W6P  N10   N  NR15  0  -0.738  -44.4830  -36.5642  -1.1633
 W6P  O01   O  O     0  -0.459  -46.3687  -36.4857   0.1397
 W6P  H032  H  HCH2  0   0.302  -46.2994  -34.1045  -1.3423
 W6P  H031  H  HCH2  0   0.302  -47.0430  -35.3483  -2.3323
 W6P  H051  H  HCR6  0   0.256  -45.3970  -33.5573  -4.2620
 W6P  H061  H  HCR6  0   0.254  -43.2419  -33.8777  -5.4461
 W6P  H071  H  HCR6  0   0.258  -41.5940  -35.5061  -4.6100
 W6P  H081  H  HCR6  0   0.267  -42.0594  -36.8527  -2.5833
 W6P  H101  H  HNR5  0   0.411  -43.9867  -37.2716  -0.6426

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
 W6P  C06  C07   aromatic  1.389  0.020  1.389
 W6P  C06  C05   aromatic  1.395  0.020  1.395
 W6P  C07  C08   aromatic  1.394  0.020  1.394
 W6P  C05  C04   aromatic  1.379  0.020  1.379
 W6P  C08  C09   aromatic  1.382  0.020  1.382
 W6P  C04  C09   aromatic  1.395  0.020  1.395
 W6P  C04  C03   single    1.495  0.020  1.495
 W6P  C09  N10   single    1.390  0.020  1.390
 W6P  C03  C02   single    1.521  0.020  1.521
 W6P  N10  C02   single    1.363  0.020  1.363
 W6P  C02  O01   double    1.213  0.020  1.213
 W6P  C03  H032  single    0.970  0.020  1.090
 W6P  C03  H031  single    0.970  0.020  1.090
 W6P  C05  H051  single    0.930  0.020  1.080
 W6P  C06  H061  single    0.930  0.020  1.080
 W6P  C07  H071  single    0.930  0.020  1.080
 W6P  C08  H081  single    0.930  0.020  1.080
 W6P  N10  H101  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
 W6P  O01   C02  N10   125.75  3.000
 W6P  O01   C02  C03   127.35  3.000
 W6P  N10   C02  C03   106.90  3.000
 W6P  H031  C03  H032  106.84  3.000
 W6P  H031  C03  C04   113.55  3.000
 W6P  H032  C03  C04   113.28  3.000
 W6P  H031  C03  C02   109.88  3.000
 W6P  H032  C03  C02   109.86  3.000
 W6P  C04   C03  C02   103.41  3.000
 W6P  C09   C04  C05   119.91  3.000
 W6P  C09   C04  C03   108.12  3.000
 W6P  C05   C04  C03   131.96  3.000
 W6P  H051  C05  C06   120.34  3.000
 W6P  H051  C05  C04   120.68  3.000
 W6P  C06   C05  C04   118.98  3.000
 W6P  H061  C06  C07   119.84  3.000
 W6P  H061  C06  C05   119.78  3.000
 W6P  C07   C06  C05   120.38  3.000
 W6P  H071  C07  C08   119.11  3.000
 W6P  H071  C07  C06   119.68  3.000
 W6P  C08   C07  C06   121.21  3.000
 W6P  H081  C08  C09   121.55  3.000
 W6P  H081  C08  C07   120.99  3.000
 W6P  C09   C08  C07   117.46  3.000
 W6P  N10   C09  C08   128.79  3.000
 W6P  N10   C09  C04   109.15  3.000
 W6P  C08   C09  C04   122.06  3.000
 W6P  H101  N10  C09   124.39  3.000
 W6P  H101  N10  C02   123.20  3.000
 W6P  C09   N10  C02   112.42  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
 W6P  CONST_01  C07   C06  C05  C04    0.00   0.0  0
 W6P  CONST_02  C07   C08  C09  C04    0.00   0.0  0
 W6P  CONST_03  C08   C07  C06  C05    0.00   0.0  0
 W6P  CONST_04  C08   C09  C04  C05    0.00   0.0  0
 W6P  CONST_05  C09   C08  C07  C06    0.00   0.0  0
 W6P  CONST_06  C09   C04  C05  C06    0.00   0.0  0
 W6P  CONST_07  C09   N10  C02  C03    0.00   0.0  0
 W6P  CONST_08  O01   C02  N10  C09  180.00   0.0  0
 W6P  CONST_09  H051  C05  C04  C03    0.00   0.0  0
 W6P  CONST_10  H061  C06  C05  C04  180.00   0.0  0
 W6P  CONST_11  H081  C08  C09  C04  180.00   0.0  0
 W6P  CONST_12  H071  C07  C06  C05  180.00   0.0  0
 W6P  CONST_13  H101  N10  C02  C03  180.00   0.0  0
 W6P  Var_01    H032  C03  C04  C05  -61.05  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
 W6P  plan-1  C02   0.020
 W6P  plan-1  C03   0.020
 W6P  plan-1  C04   0.020
 W6P  plan-1  C05   0.020
 W6P  plan-1  C06   0.020
 W6P  plan-1  C07   0.020
 W6P  plan-1  C08   0.020
 W6P  plan-1  C09   0.020
 W6P  plan-1  N10   0.020
 W6P  plan-1  O01   0.020
 W6P  plan-1  H051  0.020
 W6P  plan-1  H061  0.020
 W6P  plan-1  H071  0.020
 W6P  plan-1  H081  0.020
 W6P  plan-1  H101  0.020

