# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:52:44 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[S](=O)(=O)c1ccc2NC(=O)N(C)Cc2c1
#
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
 14Z  14Z  N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide  ligand  33  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14Z
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
 14Z  CAO  C  CH3   0  -0.671  -4.0534   1.2306   2.5934
 14Z  CAN  C  CH2   0  -0.290  -3.3271   1.1175   1.2671
 14Z  NAM  N  NC1   0  -0.717  -3.3259  -0.2775   0.8238
 14Z  SAP  S  S     0   1.372  -2.7646  -0.6288  -0.6846
 14Z  OAQ  O  OS    0  -0.660  -2.7918  -2.0788  -0.7941
 14Z  OAR  O  OS    0  -0.659  -3.5279   0.1846  -1.6176
 14Z  CAA  C  CR6   0  -0.217  -1.0828  -0.0958  -0.7527
 14Z  CAF  C  CR16  0  -0.295  -0.0885  -0.9152  -0.2257
 14Z  CAE  C  CR66  0   0.028   1.2237  -0.4893  -0.2306
 14Z  CAJ  C  C     0  -0.294   2.3638  -1.3406   0.2316
 14Z  NAI  N  NR6   0  -0.489   3.4347  -0.5160   0.7665
 14Z  CAL  C  CH3   0  -0.519   4.4030  -1.1918   1.6035
 14Z  CAH  C  CR6   0   0.680   3.8004   0.6312   0.1447
 14Z  OAK  O  O     0  -0.509   4.8683   1.1964   0.3179
 14Z  NAG  N  NR16  0  -0.766   2.8545   1.1704  -0.7057
 14Z  CAD  C  CR66  0   0.395   1.5372   0.7715  -0.7401
 14Z  CAC  C  CR16  0  -0.317   0.5417   1.5873  -1.2708
 14Z  CAB  C  CR16  0  -0.236  -0.7702   1.1504  -1.2811
 14Z  H1   H  HCH3  0   0.244  -4.0625   2.2702   2.9184
 14Z  H2   H  HCH3  0   0.237  -5.0846   0.8901   2.5073
 14Z  H3   H  HCH3  0   0.234  -3.5605   0.6452   3.3704
 14Z  H4   H  HCH2  0   0.256  -3.8414   1.7143   0.5151
 14Z  H5   H  HCH2  0   0.237  -2.3088   1.5097   1.3624
 14Z  H6   H  HNC1  0   0.407  -2.9489  -0.9188   1.5152
 14Z  H7   H  HCR6  0   0.283  -0.3292  -1.8924   0.1747
 14Z  H8   H  H     0   0.271   2.0333  -2.0223   1.0152
 14Z  H9   H  H     0   0.263   2.7312  -1.9614  -0.5962
 14Z  H10  H  HCH3  0   0.237   5.0753  -1.8294   1.0231
 14Z  H11  H  HCH3  0   0.259   4.9979  -0.4724   2.1575
 14Z  H12  H  HCH3  0   0.248   3.8714  -1.8165   2.3193
 14Z  H13  H  HNR6  0   0.415   3.0910   2.0742  -1.0874
 14Z  H14  H  HCR6  0   0.284   0.7924   2.5612  -1.6710
 14Z  H15  H  HCR6  0   0.287  -1.5381   1.7862  -1.6990

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
 14Z  CAO  CAN  single    1.516  0.020  1.516
 14Z  NAM  CAN  single    1.464  0.020  1.464
 14Z  NAM  SAP  single    1.647  0.020  1.647
 14Z  OAQ  SAP  double    1.454  0.020  1.454
 14Z  CAB  CAC  aromatic  1.383  0.020  1.383
 14Z  CAB  CAA  aromatic  1.389  0.020  1.389
 14Z  SAP  CAA  single    1.766  0.020  1.766
 14Z  SAP  OAR  double    1.454  0.020  1.454
 14Z  CAC  CAD  aromatic  1.392  0.020  1.392
 14Z  CAA  CAF  aromatic  1.392  0.020  1.392
 14Z  CAD  NAG  single    1.377  0.020  1.377
 14Z  CAD  CAE  aromatic  1.396  0.020  1.396
 14Z  CAF  CAE  aromatic  1.380  0.020  1.380
 14Z  NAG  CAH  single    1.381  0.020  1.381
 14Z  CAE  CAJ  single    1.496  0.020  1.496
 14Z  CAH  OAK  double    1.221  0.020  1.221
 14Z  CAH  NAI  single    1.355  0.020  1.355
 14Z  CAJ  NAI  single    1.454  0.020  1.454
 14Z  NAI  CAL  single    1.447  0.020  1.447
 14Z  CAO  H1   single    0.970  0.020  1.090
 14Z  CAO  H2   single    0.970  0.020  1.090
 14Z  CAO  H3   single    0.970  0.020  1.090
 14Z  CAN  H4   single    0.970  0.020  1.090
 14Z  CAN  H5   single    0.970  0.020  1.090
 14Z  NAM  H6   single    0.890  0.020  1.040
 14Z  CAF  H7   single    0.930  0.020  1.080
 14Z  CAJ  H8   single    0.970  0.020  1.090
 14Z  CAJ  H9   single    0.970  0.020  1.090
 14Z  CAL  H10  single    0.970  0.020  1.090
 14Z  CAL  H11  single    0.970  0.020  1.090
 14Z  CAL  H12  single    0.970  0.020  1.090
 14Z  NAG  H13  single    0.890  0.020  1.040
 14Z  CAC  H14  single    0.930  0.020  1.080
 14Z  CAB  H15  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
 14Z  H3   CAO  H2   108.44  3.000
 14Z  H3   CAO  H1   107.67  3.000
 14Z  H2   CAO  H1   108.30  3.000
 14Z  H3   CAO  CAN  111.51  3.000
 14Z  H2   CAO  CAN  111.16  3.000
 14Z  H1   CAO  CAN  109.64  3.000
 14Z  H5   CAN  H4   107.63  3.000
 14Z  H5   CAN  NAM  111.52  3.000
 14Z  H4   CAN  NAM  108.27  3.000
 14Z  H5   CAN  CAO  110.02  3.000
 14Z  H4   CAN  CAO  109.69  3.000
 14Z  NAM  CAN  CAO  109.65  3.000
 14Z  H6   NAM  SAP  111.23  3.000
 14Z  H6   NAM  CAN  113.33  3.000
 14Z  SAP  NAM  CAN  118.73  3.000
 14Z  CAA  SAP  OAR  107.84  3.000
 14Z  OAR  SAP  OAQ  119.96  3.000
 14Z  CAA  SAP  OAQ  108.42  3.000
 14Z  OAR  SAP  NAM  106.82  3.000
 14Z  CAA  SAP  NAM  107.19  3.000
 14Z  OAQ  SAP  NAM  105.97  3.000
 14Z  CAB  CAA  CAF  120.75  3.000
 14Z  CAF  CAA  SAP  119.21  3.000
 14Z  CAB  CAA  SAP  119.99  3.000
 14Z  H7   CAF  CAE  119.42  3.000
 14Z  H7   CAF  CAA  120.82  3.000
 14Z  CAE  CAF  CAA  119.75  3.000
 14Z  CAD  CAE  CAJ  117.11  3.000
 14Z  CAJ  CAE  CAF  123.23  3.000
 14Z  CAD  CAE  CAF  119.60  3.000
 14Z  H9   CAJ  H8   106.85  3.000
 14Z  H9   CAJ  NAI  110.59  3.000
 14Z  H8   CAJ  NAI  108.29  3.000
 14Z  H9   CAJ  CAE  110.11  3.000
 14Z  H8   CAJ  CAE  110.30  3.000
 14Z  NAI  CAJ  CAE  110.63  3.000
 14Z  CAH  NAI  CAL  118.69  3.000
 14Z  CAL  NAI  CAJ  116.15  3.000
 14Z  CAH  NAI  CAJ  120.68  3.000
 14Z  H12  CAL  H11  108.20  3.000
 14Z  H12  CAL  H10  108.34  3.000
 14Z  H11  CAL  H10  108.69  3.000
 14Z  H12  CAL  NAI  108.75  3.000
 14Z  H11  CAL  NAI  110.63  3.000
 14Z  H10  CAL  NAI  112.13  3.000
 14Z  NAG  CAH  OAK  120.37  3.000
 14Z  OAK  CAH  NAI  124.26  3.000
 14Z  NAG  CAH  NAI  115.35  3.000
 14Z  H13  NAG  CAD  118.31  3.000
 14Z  H13  NAG  CAH  114.96  3.000
 14Z  CAD  NAG  CAH  123.87  3.000
 14Z  CAC  CAD  NAG  121.59  3.000
 14Z  NAG  CAD  CAE  117.88  3.000
 14Z  CAC  CAD  CAE  120.53  3.000
 14Z  H14  CAC  CAB  120.09  3.000
 14Z  H14  CAC  CAD  120.17  3.000
 14Z  CAB  CAC  CAD  119.74  3.000
 14Z  H15  CAB  CAC  119.40  3.000
 14Z  H15  CAB  CAA  120.99  3.000
 14Z  CAC  CAB  CAA  119.61  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
 14Z  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 14Z  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 14Z  CONST_03  CAC  CAB  CAA  CAF     0.00   0.0  0
 14Z  CONST_04  CAC  CAD  CAE  CAF     0.00   0.0  0
 14Z  CONST_05  CAB  CAC  CAD  CAE     0.00   0.0  0
 14Z  CONST_06  CAB  CAA  CAF  CAE     0.00   0.0  0
 14Z  CONST_08  CAD  NAG  CAH  NAI     0.00   0.0  0
 14Z  CONST_09  CAC  CAB  CAA  SAP   180.00   0.0  0
 14Z  CONST_10  CAE  CAF  CAA  SAP   180.00   0.0  0
 14Z  CONST_12  NAG  CAH  NAI  CAL   180.00   0.0  0
 14Z  CONST_13  CAD  NAG  CAH  OAK   180.00   0.0  0
 14Z  CONST_14  H14  CAC  CAB  CAA   180.00   0.0  0
 14Z  CONST_15  H15  CAB  CAA  CAF   180.00   0.0  0
 14Z  CONST_16  H7   CAF  CAE  CAJ     0.00   0.0  0
 14Z  CONST_17  H13  NAG  CAH  NAI   180.00   0.0  0
 14Z  CONST_18  OAK  CAH  NAI  CAL     0.00   0.0  0
 14Z  Var_01    H8   CAJ  CAE  CAF   -30.75  30.0  1
 14Z  Var_02    CAB  CAA  SAP  NAM   -95.96  30.0  2
 14Z  Var_03    H10  CAL  NAI  CAJ    73.28  30.0  3
 14Z  Var_04    CAA  SAP  NAM  CAN    60.11  30.0  3
 14Z  Var_05    SAP  NAM  CAN  CAO   172.29  30.0  2
 14Z  Var_06    H1   CAO  CAN  NAM  -179.46  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
 14Z  plan-1  SAP  0.020
 14Z  plan-1  CAA  0.020
 14Z  plan-1  CAF  0.020
 14Z  plan-1  CAE  0.020
 14Z  plan-1  CAJ  0.020
 14Z  plan-1  NAI  0.020
 14Z  plan-1  CAL  0.020
 14Z  plan-1  CAH  0.020
 14Z  plan-1  OAK  0.020
 14Z  plan-1  NAG  0.020
 14Z  plan-1  CAD  0.020
 14Z  plan-1  CAC  0.020
 14Z  plan-1  CAB  0.020
 14Z  plan-1  H7   0.020
 14Z  plan-1  H13  0.020
 14Z  plan-1  H14  0.020
 14Z  plan-1  H15  0.020

