# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:40:54 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
#
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
 7BV  7BV  '(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  42  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7BV
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
 7BV  O    O  O      0  -0.582   4.5612   1.1281   2.2657
 7BV  C    C  C      0   0.427   5.3501   0.4450   1.5989
 7BV  OXT  O  OC    -1  -0.605   6.4313  -0.0524   1.9625
 7BV  CA   C  CR15   0  -0.276   4.9858   0.1660   0.1046
 7BV  N    N  N      0  -0.309   3.6767   0.6879  -0.2204
 7BV  CB   C  CH2    0  -0.571   5.0122  -1.3366  -0.2123
 7BV  SAO  S  S2     0   0.011   3.3102  -1.8775   0.1284
 7BV  CAR  C  CR5    0   0.041   2.7878  -0.2055  -0.1721
 7BV  CAT  C  CR5    0   0.002   1.3613   0.0511  -0.3459
 7BV  NAN  N  N      0  -0.372   0.8006   1.1989  -0.1905
 7BV  SAP  S  S2     0   0.228   0.2928  -1.2574  -0.8134
 7BV  CAV  C  CR56   0  -0.220  -1.0281  -0.1414  -0.7876
 7BV  CAE  C  CR16   0  -0.390  -2.3640  -0.3876  -1.0577
 7BV  CAU  C  CR56   0   0.310  -0.5422   1.1274  -0.4313
 7BV  CAD  C  CR16   0  -0.300  -1.4591   2.1779  -0.3402
 7BV  CAC  C  CR16   0  -0.345  -2.7879   1.9520  -0.6006
 7BV  CAS  C  CR6    0   0.400  -3.2825   0.6711  -0.9773
 7BV  NAW  N  NT     0  -0.497  -4.6033   0.4822  -1.2775
 7BV  CAJ  C  CH2    0  -0.345  -5.6005   1.5043  -1.0099
 7BV  CAH  C  CH2    0  -0.431  -6.0658   1.5546   0.4404
 7BV  CAF  C  CH2    0  -0.439  -6.5781   0.2225   0.9875
 7BV  CAG  C  CH2    0  -0.436  -5.5027  -0.8629   1.1037
 7BV  CAI  C  CH2    0  -0.445  -5.2470  -1.6835  -0.1596
 7BV  CAK  C  CH2    0  -0.353  -5.1360  -0.8555  -1.4486
 7BV  HA   H  HCR5   0   0.265   5.7361   0.6702  -0.5117
 7BV  HB2  H  HCH2   0   0.289   5.2419  -1.5382  -1.2587
 7BV  HB1  H  HCH2   0   0.287   5.7133  -1.8782   0.4167
 7BV  HAE  H  HCR6   0   0.277  -2.6757  -1.3854  -1.3264
 7BV  HAD  H  HCR6   0   0.266  -1.1221   3.1667  -0.0575
 7BV  HAC  H  HCR6   0   0.270  -3.4647   2.7881  -0.5099
 7BV  HAN  H  HCH2   0   0.255  -5.2327   2.4818  -1.3240
 7BV  HAO  H  HCH2   0   0.251  -6.4539   1.2951  -1.6582
 7BV  HAJ  H  HCH2   0   0.222  -5.2487   1.9071   1.0784
 7BV  HAK  H  HCH2   0   0.233  -6.8552   2.3083   0.5109
 7BV  HAF  H  HCH2   0   0.235  -6.9914   0.4100   1.9814
 7BV  HAG  H  HCH2   0   0.217  -7.4167  -0.1374   0.3804
 7BV  HAI  H  HCH2   0   0.218  -4.5689  -0.3975   1.4351
 7BV  HAH  H  HCH2   0   0.234  -5.7775  -1.5616   1.8976
 7BV  HAL  H  HCH2   0   0.230  -4.3473  -2.2847  -0.0078
 7BV  HAM  H  HCH2   0   0.234  -6.0608  -2.3992  -0.3040
 7BV  HAP  H  HCH2   0   0.257  -6.1289  -0.7355  -1.8812
 7BV  HAQ  H  HCH2   0   0.255  -4.5573  -1.3993  -2.1997

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
 7BV  CAG  CAI  single    1.528  0.020  1.528
 7BV  CAG  CAF  single    1.532  0.020  1.532
 7BV  CAI  CAK  single    1.536  0.020  1.536
 7BV  CAF  CAH  single    1.529  0.020  1.529
 7BV  CAK  NAW  single    1.450  0.020  1.450
 7BV  CAH  CAJ  single    1.524  0.020  1.524
 7BV  CAE  CAV  aromatic  1.385  0.020  1.385
 7BV  CAE  CAS  aromatic  1.404  0.020  1.404
 7BV  O    C    deloc     1.238  0.020  1.238
 7BV  SAP  CAV  aromatic  1.729  0.020  1.729
 7BV  SAP  CAT  aromatic  1.753  0.020  1.753
 7BV  NAW  CAS  single    1.368  0.020  1.368
 7BV  NAW  CAJ  single    1.453  0.020  1.453
 7BV  CAV  CAU  aromatic  1.405  0.020  1.405
 7BV  CAS  CAC  aromatic  1.424  0.020  1.424
 7BV  N    CAR  double    1.261  0.020  1.261
 7BV  N    CA   single    1.446  0.020  1.446
 7BV  C    OXT  deloc     1.244  0.020  1.244
 7BV  C    CA   single    1.563  0.020  1.563
 7BV  CAT  CAR  single    1.460  0.020  1.460
 7BV  CAT  NAN  aromatic  1.287  0.020  1.287
 7BV  CAR  SAO  single    1.777  0.020  1.777
 7BV  CAU  NAN  aromatic  1.366  0.020  1.366
 7BV  CAU  CAD  aromatic  1.397  0.020  1.397
 7BV  CAC  CAD  aromatic  1.373  0.020  1.373
 7BV  CA   CB   single    1.536  0.020  1.536
 7BV  CB   SAO  single    1.818  0.020  1.818
 7BV  CA   HA   single    0.970  0.020  1.090
 7BV  CB   HB2  single    0.970  0.020  1.090
 7BV  CB   HB1  single    0.970  0.020  1.090
 7BV  CAE  HAE  single    0.930  0.020  1.080
 7BV  CAD  HAD  single    0.930  0.020  1.080
 7BV  CAC  HAC  single    0.930  0.020  1.080
 7BV  CAJ  HAN  single    0.970  0.020  1.090
 7BV  CAJ  HAO  single    0.970  0.020  1.090
 7BV  CAH  HAJ  single    0.970  0.020  1.090
 7BV  CAH  HAK  single    0.970  0.020  1.090
 7BV  CAF  HAF  single    0.970  0.020  1.090
 7BV  CAF  HAG  single    0.970  0.020  1.090
 7BV  CAG  HAI  single    0.970  0.020  1.090
 7BV  CAG  HAH  single    0.970  0.020  1.090
 7BV  CAI  HAL  single    0.970  0.020  1.090
 7BV  CAI  HAM  single    0.970  0.020  1.090
 7BV  CAK  HAP  single    0.970  0.020  1.090
 7BV  CAK  HAQ  single    0.970  0.020  1.090

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
 7BV  CA   C    OXT  114.24  3.000
 7BV  CA   C    O    117.69  3.000
 7BV  OXT  C    O    128.07  3.000
 7BV  HA   CA   CB   108.84  3.000
 7BV  HA   CA   N    109.14  3.000
 7BV  CB   CA   N    108.80  3.000
 7BV  HA   CA   C    107.24  3.000
 7BV  CB   CA   C    111.58  3.000
 7BV  N    CA   C    111.18  3.000
 7BV  CAR  N    CA   111.95  3.000
 7BV  HB1  CB   HB2  109.12  3.000
 7BV  HB1  CB   SAO  110.32  3.000
 7BV  HB2  CB   SAO  108.79  3.000
 7BV  HB1  CB   CA   112.29  3.000
 7BV  HB2  CB   CA   112.49  3.000
 7BV  SAO  CB   CA   103.67  3.000
 7BV  CAR  SAO  CB    87.92  3.000
 7BV  CAT  CAR  SAO  118.21  3.000
 7BV  SAO  CAR  N    117.75  3.000
 7BV  CAT  CAR  N    124.04  3.000
 7BV  SAP  CAT  NAN  115.62  3.000
 7BV  NAN  CAT  CAR  124.62  3.000
 7BV  SAP  CAT  CAR  119.75  3.000
 7BV  CAU  NAN  CAT  111.12  3.000
 7BV  CAV  SAP  CAT   88.85  3.000
 7BV  CAU  CAV  CAE  122.94  3.000
 7BV  CAU  CAV  SAP  108.82  3.000
 7BV  CAE  CAV  SAP  128.25  3.000
 7BV  HAE  CAE  CAS  121.50  3.000
 7BV  HAE  CAE  CAV  119.44  3.000
 7BV  CAS  CAE  CAV  119.06  3.000
 7BV  CAD  CAU  CAV  117.95  3.000
 7BV  CAD  CAU  NAN  126.45  3.000
 7BV  CAV  CAU  NAN  115.59  3.000
 7BV  HAD  CAD  CAC  120.08  3.000
 7BV  HAD  CAD  CAU  119.97  3.000
 7BV  CAC  CAD  CAU  119.94  3.000
 7BV  HAC  CAC  CAS  120.08  3.000
 7BV  HAC  CAC  CAD  117.62  3.000
 7BV  CAS  CAC  CAD  122.30  3.000
 7BV  NAW  CAS  CAC  121.19  3.000
 7BV  CAC  CAS  CAE  117.80  3.000
 7BV  NAW  CAS  CAE  121.00  3.000
 7BV  CAK  NAW  CAJ  114.75  3.000
 7BV  CAJ  NAW  CAS  121.68  3.000
 7BV  CAK  NAW  CAS  120.54  3.000
 7BV  HAO  CAJ  HAN  105.32  3.000
 7BV  HAO  CAJ  CAH  109.43  3.000
 7BV  HAN  CAJ  CAH  110.34  3.000
 7BV  HAO  CAJ  NAW  106.99  3.000
 7BV  HAN  CAJ  NAW  110.25  3.000
 7BV  CAH  CAJ  NAW  114.08  3.000
 7BV  HAK  CAH  HAJ  106.21  3.000
 7BV  HAK  CAH  CAF  109.61  3.000
 7BV  HAJ  CAH  CAF  108.79  3.000
 7BV  HAK  CAH  CAJ  107.73  3.000
 7BV  HAJ  CAH  CAJ  109.71  3.000
 7BV  CAF  CAH  CAJ  114.47  3.000
 7BV  HAG  CAF  HAF  105.71  3.000
 7BV  HAG  CAF  CAG  110.27  3.000
 7BV  HAF  CAF  CAG  108.54  3.000
 7BV  HAG  CAF  CAH  110.14  3.000
 7BV  HAF  CAF  CAH  107.63  3.000
 7BV  CAG  CAF  CAH  114.16  3.000
 7BV  HAH  CAG  HAI  105.46  3.000
 7BV  HAH  CAG  CAI  107.42  3.000
 7BV  HAI  CAG  CAI  109.63  3.000
 7BV  HAH  CAG  CAF  109.36  3.000
 7BV  HAI  CAG  CAF  108.69  3.000
 7BV  CAI  CAG  CAF  115.79  3.000
 7BV  HAM  CAI  HAL  105.73  3.000
 7BV  HAM  CAI  CAK  107.21  3.000
 7BV  HAL  CAI  CAK  110.71  3.000
 7BV  HAM  CAI  CAG  109.64  3.000
 7BV  HAL  CAI  CAG  108.56  3.000
 7BV  CAK  CAI  CAG  114.61  3.000
 7BV  HAQ  CAK  HAP  105.33  3.000
 7BV  HAQ  CAK  CAI  110.29  3.000
 7BV  HAP  CAK  CAI  109.07  3.000
 7BV  HAQ  CAK  NAW  110.22  3.000
 7BV  HAP  CAK  NAW  106.26  3.000
 7BV  CAI  CAK  NAW  115.14  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
 7BV  CONST_01  CAE  CAV  SAP  CAT  180.00   0.0  0
 7BV  CONST_02  CAU  CAV  SAP  CAT    0.00   0.0  0
 7BV  CONST_03  CAV  CAU  NAN  CAT    0.00   0.0  0
 7BV  CONST_04  CAD  CAU  NAN  CAT  180.00   0.0  0
 7BV  CONST_05  CAV  SAP  CAT  NAN    0.00   0.0  0
 7BV  CONST_06  CAE  CAV  CAU  NAN  180.00   0.0  0
 7BV  CONST_07  SAP  CAV  CAU  NAN    0.00   0.0  0
 7BV  CONST_08  CAC  CAD  CAU  NAN  180.00   0.0  0
 7BV  CONST_09  CAS  CAE  CAV  SAP  180.00   0.0  0
 7BV  CONST_10  CAD  CAU  CAV  SAP  180.00   0.0  0
 7BV  CONST_11  CAU  NAN  CAT  SAP    0.00   0.0  0
 7BV  CONST_12  CAC  CAS  CAE  CAV    0.00   0.0  0
 7BV  CONST_13  CAC  CAD  CAU  CAV    0.00   0.0  0
 7BV  CONST_14  CAD  CAU  CAV  CAE    0.00   0.0  0
 7BV  CONST_15  CAD  CAC  CAS  CAE    0.00   0.0  0
 7BV  CONST_16  CAS  CAE  CAV  CAU    0.00   0.0  0
 7BV  CONST_17  CAS  CAC  CAD  CAU    0.00   0.0  0
 7BV  CONST_18  CAV  SAP  CAT  CAR  180.00   0.0  0
 7BV  CONST_19  CAU  NAN  CAT  CAR  180.00   0.0  0
 7BV  CONST_20  NAW  CAS  CAE  CAV  180.00   0.0  0
 7BV  CONST_21  NAW  CAS  CAC  CAD  180.00   0.0  0
 7BV  CONST_22  HAD  CAD  CAU  NAN    0.00   0.0  0
 7BV  CONST_23  HAE  CAE  CAV  SAP    0.00   0.0  0
 7BV  CONST_24  HAC  CAC  CAS  CAE  180.00   0.0  0
 7BV  Var_01    CAT  CAR  N    CA   174.83  30.0  1
 7BV  Var_02    SAP  CAT  CAR  N    158.73  30.0  2
 7BV  Var_03    HB2  CB   SAO  CAR  -95.17  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7BV  chir_01  CA  N  C  CB  negativ

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
 7BV  plan-1  O    0.020
 7BV  plan-1  C    0.020
 7BV  plan-1  OXT  0.020
 7BV  plan-1  CA   0.020
 7BV  plan-2  CAR  0.020
 7BV  plan-2  CAT  0.020
 7BV  plan-2  NAN  0.020
 7BV  plan-2  SAP  0.020
 7BV  plan-2  CAV  0.020
 7BV  plan-2  CAE  0.020
 7BV  plan-2  CAU  0.020
 7BV  plan-2  CAD  0.020
 7BV  plan-2  CAC  0.020
 7BV  plan-2  CAS  0.020
 7BV  plan-2  NAW  0.020
 7BV  plan-2  HAE  0.020
 7BV  plan-2  HAD  0.020
 7BV  plan-2  HAC  0.020

