# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:29:09 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
#
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
 4CN  4CN  1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one  ligand  29  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CN
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
 4CN  CAA  C  CH3   0  -0.718  -4.7424   2.0062  -0.0355
 4CN  CAL  C  CR5   0   0.052  -3.8284   0.8310  -0.0057
 4CN  NAI  N  N     0  -0.405  -2.5379   0.9024  -0.0166
 4CN  SAJ  S  S2    0   0.233  -4.4310  -0.7866   0.0411
 4CN  CAF  C  CR15  0  -0.601  -2.8265  -1.3759   0.0458
 4CN  CAO  C  CR5   0   0.372  -1.9454  -0.3332   0.0112
 4CN  CAM  C  CR6   0   0.038  -0.4798  -0.4255   0.0038
 4CN  CAG  C  CR16  0  -0.369   0.2920   0.7463   0.0090
 4CN  CAN  C  CR56  0   0.023   1.6635   0.6549   0.0040
 4CN  CAH  C  CH2   0  -0.614   2.7282   1.7021   0.0055
 4CN  CAK  C  CR5   0   0.517   4.0132   0.8932  -0.0047
 4CN  OAC  O  O     0  -0.462   5.1485   1.3221  -0.0104
 4CN  NAQ  N  NR5   0  -0.580   3.6676  -0.4298  -0.0064
 4CN  CAB  C  CH3   0  -0.544   4.6019  -1.5260  -0.0209
 4CN  CAP  C  CR56  0   0.431   2.2877  -0.5911  -0.0049
 4CN  CAE  C  CR16  0  -0.295   1.5561  -1.7646  -0.0138
 4CN  CAD  C  CR16  0  -0.340   0.1699  -1.6604  -0.0091
 4CN  H1   H  HCH3  0   0.254  -5.7872   1.7088   0.0201
 4CN  H2   H  HCH3  0   0.268  -4.5331   2.6707   0.8025
 4CN  H3   H  HCH3  0   0.269  -4.6015   2.5753  -0.9545
 4CN  H4   H  HCR5  0   0.301  -2.6259  -2.4346   0.0763
 4CN  H5   H  HCR6  0   0.253  -0.1934   1.7135   0.0167
 4CN  H6   H  HCH2  0   0.304   2.6939   2.3554  -0.8696
 4CN  H7   H  HCH2  0   0.304   2.7010   2.3476   0.8867
 4CN  H8   H  HCH3  0   0.269   5.6130  -1.1318   0.0114
 4CN  H9   H  HCH3  0   0.256   4.4511  -2.1714   0.8445
 4CN  H10  H  HCH3  0   0.256   4.4867  -2.1222  -0.9265
 4CN  H11  H  HCR6  0   0.274   2.0294  -2.7375  -0.0250
 4CN  H12  H  HCR6  0   0.253  -0.4087  -2.5753  -0.0178

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
 4CN  CAB  NAQ  single    1.440  0.020  1.440
 4CN  OAC  CAK  double    1.214  0.020  1.214
 4CN  CAK  NAQ  single    1.367  0.020  1.367
 4CN  CAK  CAH  single    1.518  0.020  1.518
 4CN  NAQ  CAP  single    1.389  0.020  1.389
 4CN  CAH  CAN  single    1.493  0.020  1.493
 4CN  CAP  CAE  aromatic  1.383  0.020  1.383
 4CN  CAP  CAN  aromatic  1.394  0.020  1.394
 4CN  CAE  CAD  aromatic  1.390  0.020  1.390
 4CN  CAN  CAG  aromatic  1.375  0.020  1.375
 4CN  CAD  CAM  aromatic  1.395  0.020  1.395
 4CN  CAG  CAM  aromatic  1.403  0.020  1.403
 4CN  CAM  CAO  single    1.469  0.020  1.469
 4CN  CAO  NAI  aromatic  1.371  0.020  1.371
 4CN  CAO  CAF  aromatic  1.366  0.020  1.366
 4CN  NAI  CAL  aromatic  1.292  0.020  1.292
 4CN  CAF  SAJ  aromatic  1.709  0.020  1.709
 4CN  CAL  SAJ  aromatic  1.727  0.020  1.727
 4CN  CAL  CAA  single    1.489  0.020  1.489
 4CN  CAA  H1   single    0.970  0.020  1.090
 4CN  CAA  H2   single    0.970  0.020  1.090
 4CN  CAA  H3   single    0.970  0.020  1.090
 4CN  CAF  H4   single    0.930  0.020  1.080
 4CN  CAG  H5   single    0.930  0.020  1.080
 4CN  CAH  H6   single    0.970  0.020  1.090
 4CN  CAH  H7   single    0.970  0.020  1.090
 4CN  CAB  H8   single    0.970  0.020  1.090
 4CN  CAB  H9   single    0.970  0.020  1.090
 4CN  CAB  H10  single    0.970  0.020  1.090
 4CN  CAE  H11  single    0.930  0.020  1.080
 4CN  CAD  H12  single    0.930  0.020  1.080

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
 4CN  H3   CAA  H2   107.76  3.000
 4CN  H3   CAA  H1   108.06  3.000
 4CN  H2   CAA  H1   108.17  3.000
 4CN  H3   CAA  CAL  110.46  3.000
 4CN  H2   CAA  CAL  110.36  3.000
 4CN  H1   CAA  CAL  111.89  3.000
 4CN  SAJ  CAL  NAI  113.60  3.000
 4CN  SAJ  CAL  CAA  121.71  3.000
 4CN  NAI  CAL  CAA  124.69  3.000
 4CN  CAO  NAI  CAL  112.44  3.000
 4CN  CAF  SAJ  CAL   89.74  3.000
 4CN  H4   CAF  CAO  129.09  3.000
 4CN  H4   CAF  SAJ  120.88  3.000
 4CN  CAO  CAF  SAJ  110.02  3.000
 4CN  CAM  CAO  CAF  126.59  3.000
 4CN  CAF  CAO  NAI  114.20  3.000
 4CN  CAM  CAO  NAI  119.21  3.000
 4CN  CAD  CAM  CAG  118.88  3.000
 4CN  CAG  CAM  CAO  119.77  3.000
 4CN  CAD  CAM  CAO  121.35  3.000
 4CN  H5   CAG  CAN  120.46  3.000
 4CN  H5   CAG  CAM  119.98  3.000
 4CN  CAN  CAG  CAM  119.56  3.000
 4CN  CAP  CAN  CAH  107.92  3.000
 4CN  CAP  CAN  CAG  120.42  3.000
 4CN  CAH  CAN  CAG  131.66  3.000
 4CN  H7   CAH  H6   106.98  3.000
 4CN  H7   CAH  CAK  109.95  3.000
 4CN  H6   CAH  CAK  109.86  3.000
 4CN  H7   CAH  CAN  113.41  3.000
 4CN  H6   CAH  CAN  113.33  3.000
 4CN  CAK  CAH  CAN  103.29  3.000
 4CN  NAQ  CAK  OAC  125.34  3.000
 4CN  NAQ  CAK  CAH  107.55  3.000
 4CN  OAC  CAK  CAH  127.11  3.000
 4CN  CAP  NAQ  CAB  123.77  3.000
 4CN  CAP  NAQ  CAK  111.31  3.000
 4CN  CAB  NAQ  CAK  124.91  3.000
 4CN  H10  CAB  H9   108.72  3.000
 4CN  H10  CAB  H8   108.76  3.000
 4CN  H9   CAB  H8   108.67  3.000
 4CN  H10  CAB  NAQ  110.85  3.000
 4CN  H9   CAB  NAQ  110.66  3.000
 4CN  H8   CAB  NAQ  109.12  3.000
 4CN  CAE  CAP  NAQ  128.61  3.000
 4CN  CAE  CAP  CAN  121.45  3.000
 4CN  NAQ  CAP  CAN  109.94  3.000
 4CN  H11  CAE  CAD  120.24  3.000
 4CN  H11  CAE  CAP  122.12  3.000
 4CN  CAD  CAE  CAP  117.64  3.000
 4CN  H12  CAD  CAE  118.01  3.000
 4CN  H12  CAD  CAM  119.95  3.000
 4CN  CAE  CAD  CAM  122.05  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
 4CN  CONST_01  CAM  CAO  NAI  CAL   180.00   0.0  0
 4CN  CONST_02  CAF  CAO  NAI  CAL     0.00   0.0  0
 4CN  CONST_03  CAO  CAF  SAJ  CAL     0.00   0.0  0
 4CN  CONST_04  CAD  CAM  CAO  NAI   180.00   0.0  0
 4CN  CONST_05  CAG  CAM  CAO  NAI     0.00   0.0  0
 4CN  CONST_06  SAJ  CAF  CAO  NAI     0.00   0.0  0
 4CN  CONST_07  CAF  SAJ  CAL  NAI     0.00   0.0  0
 4CN  CONST_08  CAM  CAO  CAF  SAJ   180.00   0.0  0
 4CN  CONST_09  CAO  NAI  CAL  SAJ     0.00   0.0  0
 4CN  CONST_10  CAD  CAM  CAO  CAF     0.00   0.0  0
 4CN  CONST_11  CAG  CAM  CAO  CAF   180.00   0.0  0
 4CN  CONST_12  CAE  CAD  CAM  CAO   180.00   0.0  0
 4CN  CONST_13  CAN  CAG  CAM  CAO   180.00   0.0  0
 4CN  CONST_14  CAP  CAE  CAD  CAM     0.00   0.0  0
 4CN  CONST_15  CAP  CAN  CAG  CAM     0.00   0.0  0
 4CN  CONST_16  CAE  CAP  CAN  CAG     0.00   0.0  0
 4CN  CONST_17  CAE  CAD  CAM  CAG     0.00   0.0  0
 4CN  CONST_18  CAD  CAE  CAP  CAN     0.00   0.0  0
 4CN  CONST_19  CAD  CAM  CAG  CAN     0.00   0.0  0
 4CN  CONST_20  CAP  NAQ  CAK  CAH     0.00   0.0  0
 4CN  CONST_21  CAO  NAI  CAL  CAA   180.00   0.0  0
 4CN  CONST_22  CAF  SAJ  CAL  CAA   180.00   0.0  0
 4CN  CONST_23  CAB  NAQ  CAK  CAH   180.00   0.0  0
 4CN  CONST_24  CAP  NAQ  CAK  OAC   180.00   0.0  0
 4CN  CONST_25  H4   CAF  SAJ  CAL   180.00   0.0  0
 4CN  CONST_26  H12  CAD  CAM  CAO     0.00   0.0  0
 4CN  CONST_27  H5   CAG  CAM  CAO     0.00   0.0  0
 4CN  CONST_28  H11  CAE  CAD  CAM   180.00   0.0  0
 4CN  CONST_29  CAB  NAQ  CAK  OAC     0.00   0.0  0
 4CN  Var_01    H6   CAH  CAN  CAG   -61.10  30.0  1
 4CN  Var_02    H1   CAA  CAL  NAI  -177.76  30.0  2
 4CN  Var_03    H8   CAB  NAQ  CAK     2.32  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
 4CN  plan-1  CAA  0.020
 4CN  plan-1  CAL  0.020
 4CN  plan-1  NAI  0.020
 4CN  plan-1  SAJ  0.020
 4CN  plan-1  CAF  0.020
 4CN  plan-1  CAO  0.020
 4CN  plan-1  CAM  0.020
 4CN  plan-1  H4   0.020
 4CN  plan-2  CAO  0.020
 4CN  plan-2  CAM  0.020
 4CN  plan-2  CAG  0.020
 4CN  plan-2  CAN  0.020
 4CN  plan-2  CAH  0.020
 4CN  plan-2  CAK  0.020
 4CN  plan-2  OAC  0.020
 4CN  plan-2  NAQ  0.020
 4CN  plan-2  CAB  0.020
 4CN  plan-2  CAP  0.020
 4CN  plan-2  CAE  0.020
 4CN  plan-2  CAD  0.020
 4CN  plan-2  H5   0.020
 4CN  plan-2  H11  0.020
 4CN  plan-2  H12  0.020

