# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 19:48:15 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2C(=O)NCCCc2n1
#
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
 ZYQ  ZYQ  N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide  ligand  26  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZYQ
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
 ZYQ  CAA   C  CH3   0  -0.786   5.0186  -0.4397   0.0536
 ZYQ  CAK   C  C     0   0.526   3.6257   0.1109   0.1044
 ZYQ  OAB   O  O     0  -0.446   3.3481   1.2759   0.3126
 ZYQ  NAI   N  NH1   0  -0.680   2.6388  -0.8107  -0.1122
 ZYQ  CAN   C  CR5   0   0.314   1.3016  -0.5241  -0.1348
 ZYQ  NAG   N  N     0  -0.443   0.4208  -1.4502  -0.3738
 ZYQ  CAM   C  CR5   0   0.374  -0.8413  -0.9423  -0.3330
 ZYQ  CAF   C  CH2   0  -0.538  -2.0213  -1.7880  -0.6938
 ZYQ  CAD   C  CH2   0  -0.424  -3.1139  -1.8576   0.3800
 ZYQ  CAE   C  CH2   0  -0.323  -3.2833  -0.5575   1.1560
 ZYQ  NAH   N  NH1   0  -0.623  -3.2411   0.6465   0.3393
 ZYQ  CAL   C  C     0   0.493  -2.0959   1.2562  -0.0314
 ZYQ  OAC   O  O     0  -0.487  -2.0298   2.4360  -0.3576
 ZYQ  CAO   C  CR5   0  -0.420  -0.9115   0.3909  -0.0443
 ZYQ  SAJ   S  S2    0   0.263   0.6725   1.0562   0.1494
 ZYQ  HAA1  H  HCH3  0   0.275   5.7401   0.3432   0.2688
 ZYQ  HAA2  H  HCH3  0   0.279   5.1420  -1.2467   0.7766
 ZYQ  HAA3  H  HCH3  0   0.281   5.2262  -0.8513  -0.9350
 ZYQ  HAI   H  HNH1  0   0.432   2.8817  -1.7758  -0.2897
 ZYQ  HAF1  H  HCH2  0   0.261  -2.4565  -1.3769  -1.6084
 ZYQ  HAF2  H  HCH2  0   0.268  -1.6773  -2.7916  -0.9422
 ZYQ  HAD1  H  HCH2  0   0.241  -4.0517  -2.1374  -0.1030
 ZYQ  HAD2  H  HCH2  0   0.241  -2.8884  -2.6440   1.1035
 ZYQ  HAE1  H  HCH2  0   0.275  -4.2415  -0.5607   1.6727
 ZYQ  HAE2  H  HCH2  0   0.249  -2.5147  -0.4906   1.9291
 ZYQ  HAH   H  HNH1  0   0.399  -4.0692   1.2226   0.3217

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
 ZYQ  CAA  CAK   single    1.499  0.020  1.499
 ZYQ  CAK  OAB   double    1.216  0.020  1.216
 ZYQ  CAK  NAI   single    1.368  0.020  1.368
 ZYQ  NAI  CAN   single    1.368  0.020  1.368
 ZYQ  CAN  NAG   aromatic  1.300  0.020  1.300
 ZYQ  CAN  SAJ   aromatic  1.724  0.020  1.724
 ZYQ  NAG  CAM   aromatic  1.361  0.020  1.361
 ZYQ  CAM  CAF   single    1.496  0.020  1.496
 ZYQ  CAM  CAO   aromatic  1.366  0.020  1.366
 ZYQ  CAF  CAD   single    1.534  0.020  1.534
 ZYQ  CAD  CAE   single    1.524  0.020  1.524
 ZYQ  CAE  NAH   single    1.455  0.020  1.455
 ZYQ  NAH  CAL   single    1.349  0.020  1.349
 ZYQ  CAL  OAC   double    1.226  0.020  1.226
 ZYQ  CAL  CAO   single    1.467  0.020  1.467
 ZYQ  CAO  SAJ   aromatic  1.729  0.020  1.729
 ZYQ  CAA  HAA1  single    0.970  0.020  1.090
 ZYQ  CAA  HAA2  single    0.970  0.020  1.090
 ZYQ  CAA  HAA3  single    0.970  0.020  1.090
 ZYQ  NAI  HAI   single    0.860  0.020  1.020
 ZYQ  CAF  HAF1  single    0.970  0.020  1.090
 ZYQ  CAF  HAF2  single    0.970  0.020  1.090
 ZYQ  CAD  HAD1  single    0.970  0.020  1.090
 ZYQ  CAD  HAD2  single    0.970  0.020  1.090
 ZYQ  CAE  HAE1  single    0.970  0.020  1.090
 ZYQ  CAE  HAE2  single    0.970  0.020  1.090
 ZYQ  NAH  HAH   single    0.890  0.020  1.040

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
 ZYQ  HAA3  CAA  HAA2  107.46  3.000
 ZYQ  HAA3  CAA  HAA1  108.97  3.000
 ZYQ  HAA2  CAA  HAA1  109.08  3.000
 ZYQ  HAA3  CAA  CAK   110.26  3.000
 ZYQ  HAA2  CAA  CAK   110.77  3.000
 ZYQ  HAA1  CAA  CAK   110.23  3.000
 ZYQ  NAI   CAK  OAB   120.54  3.000
 ZYQ  NAI   CAK  CAA   114.69  3.000
 ZYQ  OAB   CAK  CAA   124.76  3.000
 ZYQ  HAI   NAI  CAN   115.60  3.000
 ZYQ  HAI   NAI  CAK   119.85  3.000
 ZYQ  CAN   NAI  CAK   124.53  3.000
 ZYQ  SAJ   CAN  NAG   115.84  3.000
 ZYQ  SAJ   CAN  NAI   123.09  3.000
 ZYQ  NAG   CAN  NAI   121.07  3.000
 ZYQ  CAM   NAG  CAN   110.90  3.000
 ZYQ  CAO   CAM  CAF   124.21  3.000
 ZYQ  CAO   CAM  NAG   114.73  3.000
 ZYQ  CAF   CAM  NAG   120.88  3.000
 ZYQ  HAF2  CAF  HAF1  106.35  3.000
 ZYQ  HAF2  CAF  CAD   110.04  3.000
 ZYQ  HAF1  CAF  CAD   108.62  3.000
 ZYQ  HAF2  CAF  CAM   109.06  3.000
 ZYQ  HAF1  CAF  CAM   107.65  3.000
 ZYQ  CAD   CAF  CAM   114.75  3.000
 ZYQ  HAD2  CAD  HAD1  106.62  3.000
 ZYQ  HAD2  CAD  CAE   107.46  3.000
 ZYQ  HAD1  CAD  CAE   110.41  3.000
 ZYQ  HAD2  CAD  CAF   110.46  3.000
 ZYQ  HAD1  CAD  CAF   108.29  3.000
 ZYQ  CAE   CAD  CAF   113.40  3.000
 ZYQ  HAE2  CAE  HAE1  106.48  3.000
 ZYQ  HAE2  CAE  NAH   109.03  3.000
 ZYQ  HAE1  CAE  NAH   107.11  3.000
 ZYQ  HAE2  CAE  CAD   109.55  3.000
 ZYQ  HAE1  CAE  CAD   109.70  3.000
 ZYQ  NAH   CAE  CAD   114.64  3.000
 ZYQ  HAH   NAH  CAL   115.71  3.000
 ZYQ  HAH   NAH  CAE   117.28  3.000
 ZYQ  CAL   NAH  CAE   123.55  3.000
 ZYQ  CAO   CAL  OAC   121.45  3.000
 ZYQ  CAO   CAL  NAH   114.91  3.000
 ZYQ  OAC   CAL  NAH   123.63  3.000
 ZYQ  SAJ   CAO  CAL   120.78  3.000
 ZYQ  SAJ   CAO  CAM   110.62  3.000
 ZYQ  CAL   CAO  CAM   128.25  3.000
 ZYQ  CAO   SAJ  CAN    87.89  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
 ZYQ  CONST_01  CAO   CAM  NAG  CAN    0.00   0.0  0
 ZYQ  CONST_02  CAM   CAO  SAJ  CAN    0.00   0.0  0
 ZYQ  CONST_03  CAO   SAJ  CAN  NAG    0.00   0.0  0
 ZYQ  CONST_04  SAJ   CAO  CAM  NAG    0.00   0.0  0
 ZYQ  CONST_05  SAJ   CAN  NAG  CAM    0.00   0.0  0
 ZYQ  CONST_07  CAM   NAG  CAN  NAI  180.00   0.0  0
 ZYQ  CONST_08  CAO   SAJ  CAN  NAI  180.00   0.0  0
 ZYQ  CONST_10  HAH   NAH  CAL  CAO  180.00   0.0  0
 ZYQ  CONST_11  NAG   CAN  NAI  CAK  180.00   0.0  0
 ZYQ  CONST_12  SAJ   CAN  NAI  CAK    0.00   0.0  0
 ZYQ  CONST_13  HAI   NAI  CAN  NAG    0.00   0.0  0
 ZYQ  CONST_14  CAN   NAI  CAK  CAA  180.00   0.0  0
 ZYQ  CONST_15  CAN   NAI  CAK  OAB    0.00   0.0  0
 ZYQ  Var_01    CAD   CAF  CAM  NAG  125.25  30.0  1
 ZYQ  Var_02    CAE   CAD  CAF  CAM   34.86  30.0  1
 ZYQ  Var_03    NAH   CAL  CAO  CAM   32.58  30.0  1
 ZYQ  Var_04    NAH   CAE  CAD  CAF   42.33  30.0  1
 ZYQ  Var_05    CAL   NAH  CAE  CAD  -84.01  30.0  1
 ZYQ  Var_06    HAA1  CAA  CAK  OAB    2.26  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
 ZYQ  plan-1  CAA  0.020
 ZYQ  plan-1  CAK  0.020
 ZYQ  plan-1  OAB  0.020
 ZYQ  plan-1  NAI  0.020
 ZYQ  plan-1  CAN  0.020
 ZYQ  plan-1  HAI  0.020
 ZYQ  plan-2  CAE  0.020
 ZYQ  plan-2  NAH  0.020
 ZYQ  plan-2  CAL  0.020
 ZYQ  plan-2  OAC  0.020
 ZYQ  plan-2  CAO  0.020
 ZYQ  plan-2  HAH  0.020
 ZYQ  plan-3  NAI  0.020
 ZYQ  plan-3  CAN  0.020
 ZYQ  plan-3  NAG  0.020
 ZYQ  plan-3  CAM  0.020
 ZYQ  plan-3  CAF  0.020
 ZYQ  plan-3  CAL  0.020
 ZYQ  plan-3  CAO  0.020
 ZYQ  plan-3  SAJ  0.020

