# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 00:50:06 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
#
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
 6DC  6DC  N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide  ligand  47  28  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6DC
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
 6DC  CAA  C  CH3   0  -0.662   6.1986  -1.6076   2.8215
 6DC  CAO  C  CH2   0  -0.437   6.2331  -0.4491   1.8339
 6DC  CAP  C  CH2   0  -0.603   5.0271  -0.5016   0.9036
 6DC  SBB  S  S     0   1.333   5.0445   0.8436  -0.2740
 6DC  OAE  O  OS    0  -0.648   4.9128   2.0958   0.4495
 6DC  OAF  O  OS    0  -0.657   6.1529   0.6508  -1.1922
 6DC  NAS  N  NC1   0  -0.832   3.6634   0.6576  -1.1942
 6DC  CAW  C  CR6   0   0.326   2.3927   0.9507  -0.6608
 6DC  CAU  C  CR6   0  -0.098   1.4967  -0.0917  -0.3628
 6DC  CAG  C  CSP   0   0.020   1.9019  -1.4350  -0.5772
 6DC  NAC  N  NS    0  -0.233   2.2350  -2.5270  -0.7460
 6DC  CAJ  C  CR16  0  -0.283   2.0090   2.2626  -0.4647
 6DC  CAH  C  CR16  0  -0.238   0.7406   2.5220   0.0437
 6DC  CAI  C  CR16  0  -0.322  -0.1502   1.5109   0.3412
 6DC  CAV  C  CR6   0   0.405   0.2053   0.1731   0.1382
 6DC  NAR  N  NH1   0  -0.812  -0.6256  -0.8727   0.4415
 6DC  CAT  C  CR6   0   0.363  -2.0051  -0.8202   0.6289
 6DC  CAN  C  CR16  0  -0.353  -2.8257   0.0008  -0.1233
 6DC  CAZ  C  CR66  0  -0.083  -4.2037  -0.0027   0.0960
 6DC  CAX  C  CR6   0   0.590  -5.0671   0.8707  -0.6921
 6DC  OAD  O  O     0  -0.461  -4.6791   1.6453  -1.5489
 6DC  NBA  N  NR6   0  -0.511  -6.4109   0.7565  -0.3916
 6DC  CAB  C  CH3   0  -0.518  -7.3526   1.5863  -1.1285
 6DC  CAM  C  CR16  0   0.139  -6.8618  -0.0989   0.5692
 6DC  NAQ  N  N     0  -0.456  -6.1341  -0.8782   1.2780
 6DC  CAY  C  CR66  0   0.228  -4.7801  -0.8501   1.0501
 6DC  CAL  C  CR16  0  -0.303  -3.9396  -1.6962   1.7872
 6DC  CAK  C  CR16  0  -0.313  -2.5816  -1.6742   1.5863
 6DC  H1   H  HCH3  0   0.230   6.2092  -2.5684   2.3060
 6DC  H2   H  HCH3  0   0.243   7.0665  -1.5725   3.4788
 6DC  H3   H  HCH3  0   0.230   5.3049  -1.5700   3.4448
 6DC  H4   H  HCH2  0   0.250   6.2376   0.4973   2.3768
 6DC  H5   H  HCH2  0   0.249   7.1526  -0.4907   1.2479
 6DC  H6   H  HCH2  0   0.299   5.0081  -1.4248   0.3211
 6DC  H7   H  HCH2  0   0.295   4.0924  -0.4236   1.4633
 6DC  H8   H  HNC1  0   0.428   3.7218  -0.1327  -1.8281
 6DC  H9   H  HCR6  0   0.278   2.6776   3.0709  -0.7193
 6DC  H10  H  HCR6  0   0.280   0.4389   3.5470   0.2116
 6DC  H11  H  HCR6  0   0.298  -1.1172   1.7627   0.7516
 6DC  H12  H  HNH1  0   0.414  -0.1934  -1.7587   0.6557
 6DC  H13  H  HCR6  0   0.289  -2.4140   0.6384  -0.8945
 6DC  H14  H  HCH3  0   0.265  -7.2744   1.3960  -2.1962
 6DC  H15  H  HCH3  0   0.262  -8.3605   1.3468  -0.8037
 6DC  H16  H  HCH3  0   0.265  -7.1643   2.6409  -0.9397
 6DC  H17  H  HCR6  0   0.291  -7.9348  -0.0941   0.7202
 6DC  H18  H  HCR6  0   0.272  -4.3745  -2.3567   2.5259
 6DC  H19  H  HCR6  0   0.282  -1.9400  -2.3216   2.1714

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
 6DC  OAE  SBB  double    1.452  0.020  1.452
 6DC  OAD  CAX  double    1.219  0.020  1.219
 6DC  NAC  CAG  triple    1.154  0.020  1.154
 6DC  CAG  CAU  single    1.419  0.020  1.419
 6DC  NAR  CAV  single    1.370  0.020  1.370
 6DC  NAR  CAT  single    1.393  0.020  1.393
 6DC  NAS  CAW  single    1.409  0.020  1.409
 6DC  NAS  SBB  single    1.670  0.020  1.670
 6DC  CAU  CAW  aromatic  1.406  0.020  1.406
 6DC  CAU  CAV  aromatic  1.410  0.020  1.410
 6DC  OAF  SBB  double    1.452  0.020  1.452
 6DC  CAW  CAJ  aromatic  1.381  0.020  1.381
 6DC  CAV  CAI  aromatic  1.399  0.020  1.399
 6DC  CAJ  CAH  aromatic  1.391  0.020  1.391
 6DC  CAI  CAH  aromatic  1.380  0.020  1.380
 6DC  SBB  CAP  single    1.788  0.020  1.788
 6DC  CAN  CAT  aromatic  1.383  0.020  1.383
 6DC  CAN  CAZ  aromatic  1.395  0.020  1.395
 6DC  CAT  CAK  aromatic  1.407  0.020  1.407
 6DC  CAX  CAZ  single    1.459  0.020  1.459
 6DC  CAX  NBA  single    1.382  0.020  1.382
 6DC  CAZ  CAY  aromatic  1.400  0.020  1.400
 6DC  CAB  NBA  single    1.456  0.020  1.456
 6DC  NBA  CAM  single    1.363  0.020  1.363
 6DC  CAP  CAO  single    1.524  0.020  1.524
 6DC  CAK  CAL  aromatic  1.373  0.020  1.373
 6DC  CAY  CAL  aromatic  1.402  0.020  1.402
 6DC  CAY  NAQ  single    1.373  0.020  1.373
 6DC  CAM  NAQ  double    1.280  0.020  1.280
 6DC  CAO  CAA  single    1.523  0.020  1.523
 6DC  CAA  H1   single    0.970  0.020  1.090
 6DC  CAA  H2   single    0.970  0.020  1.090
 6DC  CAA  H3   single    0.970  0.020  1.090
 6DC  CAO  H4   single    0.970  0.020  1.090
 6DC  CAO  H5   single    0.970  0.020  1.090
 6DC  CAP  H6   single    0.970  0.020  1.090
 6DC  CAP  H7   single    0.970  0.020  1.090
 6DC  NAS  H8   single    0.890  0.020  1.040
 6DC  CAJ  H9   single    0.930  0.020  1.080
 6DC  CAH  H10  single    0.930  0.020  1.080
 6DC  CAI  H11  single    0.930  0.020  1.080
 6DC  NAR  H12  single    0.860  0.020  1.020
 6DC  CAN  H13  single    0.930  0.020  1.080
 6DC  CAB  H14  single    0.970  0.020  1.090
 6DC  CAB  H15  single    0.970  0.020  1.090
 6DC  CAB  H16  single    0.970  0.020  1.090
 6DC  CAM  H17  single    0.930  0.020  1.080
 6DC  CAL  H18  single    0.930  0.020  1.080
 6DC  CAK  H19  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
 6DC  H3   CAA  H2   107.88  3.000
 6DC  H3   CAA  H1   107.97  3.000
 6DC  H2   CAA  H1   107.81  3.000
 6DC  H3   CAA  CAO  111.29  3.000
 6DC  H2   CAA  CAO  110.42  3.000
 6DC  H1   CAA  CAO  111.32  3.000
 6DC  H5   CAO  H4   107.27  3.000
 6DC  H5   CAO  CAP  109.74  3.000
 6DC  H4   CAO  CAP  109.69  3.000
 6DC  H5   CAO  CAA  109.78  3.000
 6DC  H4   CAO  CAA  109.71  3.000
 6DC  CAP  CAO  CAA  110.59  3.000
 6DC  H7   CAP  H6   108.60  3.000
 6DC  H7   CAP  SBB  106.98  3.000
 6DC  H6   CAP  SBB  106.56  3.000
 6DC  H7   CAP  CAO  111.22  3.000
 6DC  H6   CAP  CAO  111.63  3.000
 6DC  SBB  CAP  CAO  111.62  3.000
 6DC  NAS  SBB  OAF  105.55  3.000
 6DC  OAF  SBB  OAE  119.92  3.000
 6DC  NAS  SBB  OAE  107.19  3.000
 6DC  OAF  SBB  CAP  108.90  3.000
 6DC  NAS  SBB  CAP  105.73  3.000
 6DC  OAE  SBB  CAP  108.65  3.000
 6DC  H8   NAS  CAW  116.77  3.000
 6DC  H8   NAS  SBB  112.54  3.000
 6DC  CAW  NAS  SBB  120.94  3.000
 6DC  CAJ  CAW  CAU  119.80  3.000
 6DC  CAJ  CAW  NAS  120.14  3.000
 6DC  CAU  CAW  NAS  120.04  3.000
 6DC  CAV  CAU  CAG  119.52  3.000
 6DC  CAV  CAU  CAW  121.30  3.000
 6DC  CAG  CAU  CAW  119.18  3.000
 6DC  NAC  CAG  CAU  180.00  3.000
 6DC  H9   CAJ  CAH  120.76  3.000
 6DC  H9   CAJ  CAW  120.38  3.000
 6DC  CAH  CAJ  CAW  118.85  3.000
 6DC  H10  CAH  CAI  118.74  3.000
 6DC  H10  CAH  CAJ  119.20  3.000
 6DC  CAI  CAH  CAJ  122.06  3.000
 6DC  H11  CAI  CAV  120.36  3.000
 6DC  H11  CAI  CAH  119.27  3.000
 6DC  CAV  CAI  CAH  120.36  3.000
 6DC  NAR  CAV  CAI  122.95  3.000
 6DC  CAI  CAV  CAU  117.63  3.000
 6DC  NAR  CAV  CAU  119.39  3.000
 6DC  H12  NAR  CAT  115.39  3.000
 6DC  H12  NAR  CAV  117.24  3.000
 6DC  CAT  NAR  CAV  126.99  3.000
 6DC  CAK  CAT  CAN  119.17  3.000
 6DC  CAK  CAT  NAR  118.33  3.000
 6DC  CAN  CAT  NAR  122.46  3.000
 6DC  H13  CAN  CAZ  119.29  3.000
 6DC  H13  CAN  CAT  120.78  3.000
 6DC  CAZ  CAN  CAT  119.93  3.000
 6DC  CAY  CAZ  CAX  119.12  3.000
 6DC  CAY  CAZ  CAN  121.01  3.000
 6DC  CAX  CAZ  CAN  119.86  3.000
 6DC  NBA  CAX  OAD  121.01  3.000
 6DC  NBA  CAX  CAZ  114.11  3.000
 6DC  OAD  CAX  CAZ  124.88  3.000
 6DC  CAM  NBA  CAB  120.04  3.000
 6DC  CAM  NBA  CAX  121.80  3.000
 6DC  CAB  NBA  CAX  118.16  3.000
 6DC  H16  CAB  H15  108.82  3.000
 6DC  H16  CAB  H14  109.13  3.000
 6DC  H15  CAB  H14  108.78  3.000
 6DC  H16  CAB  NBA  110.66  3.000
 6DC  H15  CAB  NBA  108.87  3.000
 6DC  H14  CAB  NBA  110.53  3.000
 6DC  H17  CAM  NAQ  119.24  3.000
 6DC  H17  CAM  NBA  115.02  3.000
 6DC  NAQ  CAM  NBA  125.74  3.000
 6DC  CAY  NAQ  CAM  117.14  3.000
 6DC  CAL  CAY  NAQ  119.44  3.000
 6DC  NAQ  CAY  CAZ  122.09  3.000
 6DC  CAL  CAY  CAZ  118.47  3.000
 6DC  H18  CAL  CAK  120.47  3.000
 6DC  H18  CAL  CAY  119.10  3.000
 6DC  CAK  CAL  CAY  120.42  3.000
 6DC  H19  CAK  CAL  119.82  3.000
 6DC  H19  CAK  CAT  119.20  3.000
 6DC  CAL  CAK  CAT  120.98  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
 6DC  CONST_01  CAI  CAV  CAU  CAW     0.00   0.0  0
 6DC  CONST_02  CAI  CAH  CAJ  CAW     0.00   0.0  0
 6DC  CONST_03  CAH  CAJ  CAW  CAU     0.00   0.0  0
 6DC  CONST_04  CAH  CAI  CAV  CAU     0.00   0.0  0
 6DC  CONST_05  CAV  CAU  CAW  CAJ     0.00   0.0  0
 6DC  CONST_06  CAV  CAI  CAH  CAJ     0.00   0.0  0
 6DC  CONST_07  CAY  CAZ  CAN  CAT     0.00   0.0  0
 6DC  CONST_08  CAY  CAL  CAK  CAT     0.00   0.0  0
 6DC  CONST_09  CAL  CAK  CAT  CAN     0.00   0.0  0
 6DC  CONST_10  CAL  CAY  CAZ  CAN     0.00   0.0  0
 6DC  CONST_11  CAK  CAT  CAN  CAZ     0.00   0.0  0
 6DC  CONST_12  CAK  CAL  CAY  CAZ     0.00   0.0  0
 6DC  CONST_13  CAM  NBA  CAX  CAZ     0.00   0.0  0
 6DC  CONST_14  NAQ  CAM  NBA  CAX     0.00   0.0  0
 6DC  CONST_15  CAY  NAQ  CAM  NBA     0.00   0.0  0
 6DC  CONST_16  CAV  CAU  CAW  NAS   180.00   0.0  0
 6DC  CONST_17  CAH  CAJ  CAW  NAS   180.00   0.0  0
 6DC  CONST_18  NAR  CAV  CAU  CAW   180.00   0.0  0
 6DC  CONST_19  CAJ  CAW  CAU  CAG   180.00   0.0  0
 6DC  CONST_20  CAI  CAV  CAU  CAG   180.00   0.0  0
 6DC  CONST_21  NAR  CAV  CAI  CAH   180.00   0.0  0
 6DC  CONST_22  CAZ  CAN  CAT  NAR   180.00   0.0  0
 6DC  CONST_23  CAL  CAK  CAT  NAR   180.00   0.0  0
 6DC  CONST_24  CAB  NBA  CAX  CAZ   180.00   0.0  0
 6DC  CONST_25  CAM  NBA  CAX  OAD   180.00   0.0  0
 6DC  CONST_26  NAQ  CAM  NBA  CAB   180.00   0.0  0
 6DC  CONST_27  H10  CAH  CAJ  CAW   180.00   0.0  0
 6DC  CONST_28  H9   CAJ  CAW  CAU   180.00   0.0  0
 6DC  CONST_29  H11  CAI  CAV  CAU   180.00   0.0  0
 6DC  CONST_30  H18  CAL  CAK  CAT   180.00   0.0  0
 6DC  CONST_31  H19  CAK  CAT  CAN   180.00   0.0  0
 6DC  CONST_32  H13  CAN  CAZ  CAX     0.00   0.0  0
 6DC  CONST_33  H17  CAM  NBA  CAX   180.00   0.0  0
 6DC  CONST_36  CAB  NBA  CAX  OAD     0.00   0.0  0
 6DC  Var_01    CAT  NAR  CAV  CAU  -163.22  30.0  3
 6DC  Var_02    CAN  CAT  NAR  CAV    37.23  30.0  2
 6DC  Var_03    H14  CAB  NBA  CAX    58.24  30.0  3
 6DC  Var_04    CAW  NAS  SBB  CAP    73.03  30.0  2
 6DC  Var_05    SBB  CAP  CAO  CAA  -179.72  30.0  2
 6DC  Var_06    OAE  SBB  CAP  CAO   -64.45  30.0  1
 6DC  Var_07    H1   CAA  CAO  CAP    59.76  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
 6DC  plan-1  NAS  0.020
 6DC  plan-1  CAW  0.020
 6DC  plan-1  CAU  0.020
 6DC  plan-1  CAG  0.020
 6DC  plan-1  NAC  0.020
 6DC  plan-1  CAJ  0.020
 6DC  plan-1  CAH  0.020
 6DC  plan-1  CAI  0.020
 6DC  plan-1  CAV  0.020
 6DC  plan-1  NAR  0.020
 6DC  plan-1  H9   0.020
 6DC  plan-1  H10  0.020
 6DC  plan-1  H11  0.020
 6DC  plan-2  NAR  0.020
 6DC  plan-2  CAT  0.020
 6DC  plan-2  CAN  0.020
 6DC  plan-2  CAZ  0.020
 6DC  plan-2  CAX  0.020
 6DC  plan-2  OAD  0.020
 6DC  plan-2  NBA  0.020
 6DC  plan-2  CAB  0.020
 6DC  plan-2  CAM  0.020
 6DC  plan-2  NAQ  0.020
 6DC  plan-2  CAY  0.020
 6DC  plan-2  CAL  0.020
 6DC  plan-2  CAK  0.020
 6DC  plan-2  H13  0.020
 6DC  plan-2  H17  0.020
 6DC  plan-2  H18  0.020
 6DC  plan-2  H19  0.020
 6DC  plan-3  SBB  0.020
 6DC  plan-3  NAS  0.020
 6DC  plan-3  CAW  0.020
 6DC  plan-3  H8   0.020

