# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:31:06 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1N)c2sc3ccccc3n2
#
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
 BM8  BM8  "4-(1,3-benzothiazol-2-yl)-2-methyl-aniline"
  ligand  29  17  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BM8
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
 BM8  CAA  C  CR16  0  -0.281  -21.7066  -41.6685  61.6970
 BM8  CAB  C  CR16  0  -0.268  -21.4019  -42.5181  62.7472
 BM8  CAC  C  CR16  0  -0.255  -20.9991  -43.8365  62.5109
 BM8  CAD  C  CR16  0  -0.321  -20.8937  -44.3295  61.2238
 BM8  CAE  C  CR56  0   0.374  -21.1939  -43.4881  60.1512
 BM8  CAF  C  CR56  0  -0.241  -21.5970  -42.1664  60.4050
 BM8  CAH  C  CR5   0   0.015  -21.4671  -42.8506  58.0565
 BM8  CAJ  C  CR6   0   0.075  -21.4904  -42.9134  56.6054
 BM8  CAK  C  CR16  0  -0.344  -21.0425  -44.0680  55.9527
 BM8  CAL  C  CR6   0   0.078  -21.0319  -44.1855  54.5771
 BM8  CAM  C  CR6   0   0.282  -21.4996  -43.1052  53.7953
 BM8  CAN  C  CR16  0  -0.307  -21.9536  -41.9481  54.4438
 BM8  CAO  C  CR16  0  -0.325  -21.9456  -41.8543  55.8192
 BM8  CAP  C  CH3   0  -0.748  -20.5220  -45.4287  53.9118
 BM8  NAG  N  N     0  -0.432  -21.1339  -43.8328  58.8264
 BM8  NAQ  N  NH2   0  -0.851  -21.4619  -43.1657  52.4322
 BM8  SAI  S  S2    0   0.205  -21.8942  -41.3667  58.9004
 BM8  H1   H  HCR6  0   0.271  -22.0189  -40.6491  61.8815
 BM8  H2   H  HCR6  0   0.261  -21.4778  -42.1554  63.7637
 BM8  H3   H  HCR6  0   0.259  -20.7675  -44.4798  63.3495
 BM8  H4   H  HCR6  0   0.261  -20.5837  -45.3498  61.0381
 BM8  H5   H  HCR6  0   0.249  -20.6829  -44.8995  56.5462
 BM8  H6   H  HCR6  0   0.261  -22.3183  -41.1161  53.8534
 BM8  H7   H  HCR6  0   0.251  -22.3116  -40.9399  56.2720
 BM8  H8   H  HCH3  0   0.246  -19.6928  -45.2096  53.2349
 BM8  H9   H  HCH3  0   0.258  -20.1693  -46.1496  54.6471
 BM8  H10  H  HCH3  0   0.244  -21.2966  -45.9211  53.3174
 BM8  H11  H  HNH2  0   0.394  -21.4583  -44.0716  51.9940
 BM8  H12  H  HNH2  0   0.390  -21.9989  -42.4816  51.9250

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
 BM8  NAQ  CAM  single    1.365  0.020  1.365
 BM8  CAM  CAN  aromatic  1.402  0.020  1.402
 BM8  CAM  CAL  aromatic  1.413  0.020  1.413
 BM8  CAP  CAL  single    1.499  0.020  1.499
 BM8  CAN  CAO  aromatic  1.379  0.020  1.379
 BM8  CAL  CAK  aromatic  1.381  0.020  1.381
 BM8  CAO  CAJ  aromatic  1.395  0.020  1.395
 BM8  CAK  CAJ  aromatic  1.400  0.020  1.400
 BM8  CAJ  CAH  single    1.453  0.020  1.453
 BM8  CAH  NAG  aromatic  1.292  0.020  1.292
 BM8  CAH  SAI  aromatic  1.760  0.020  1.760
 BM8  NAG  CAE  aromatic  1.370  0.020  1.370
 BM8  SAI  CAF  aromatic  1.730  0.020  1.730
 BM8  CAE  CAF  aromatic  1.405  0.020  1.405
 BM8  CAE  CAD  aromatic  1.396  0.020  1.396
 BM8  CAF  CAA  aromatic  1.389  0.020  1.389
 BM8  CAD  CAC  aromatic  1.382  0.020  1.382
 BM8  CAA  CAB  aromatic  1.385  0.020  1.385
 BM8  CAC  CAB  aromatic  1.399  0.020  1.399
 BM8  CAA  H1   single    0.930  0.020  1.080
 BM8  CAB  H2   single    0.930  0.020  1.080
 BM8  CAC  H3   single    0.930  0.020  1.080
 BM8  CAD  H4   single    0.930  0.020  1.080
 BM8  CAK  H5   single    0.930  0.020  1.080
 BM8  CAN  H6   single    0.930  0.020  1.080
 BM8  CAO  H7   single    0.930  0.020  1.080
 BM8  CAP  H8   single    0.970  0.020  1.090
 BM8  CAP  H9   single    0.970  0.020  1.090
 BM8  CAP  H10  single    0.970  0.020  1.090
 BM8  NAQ  H11  single    0.890  0.020  1.040
 BM8  NAQ  H12  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
 BM8  H1   CAA  CAF  121.27  3.000
 BM8  H1   CAA  CAB  120.82  3.000
 BM8  CAF  CAA  CAB  117.91  3.000
 BM8  H2   CAB  CAC  119.67  3.000
 BM8  H2   CAB  CAA  119.43  3.000
 BM8  CAC  CAB  CAA  120.91  3.000
 BM8  H3   CAC  CAD  119.56  3.000
 BM8  H3   CAC  CAB  119.41  3.000
 BM8  CAD  CAC  CAB  121.03  3.000
 BM8  H4   CAD  CAE  119.87  3.000
 BM8  H4   CAD  CAC  121.18  3.000
 BM8  CAE  CAD  CAC  118.95  3.000
 BM8  NAG  CAE  CAF  115.08  3.000
 BM8  CAF  CAE  CAD  119.34  3.000
 BM8  NAG  CAE  CAD  125.58  3.000
 BM8  SAI  CAF  CAE  109.09  3.000
 BM8  CAE  CAF  CAA  121.87  3.000
 BM8  SAI  CAF  CAA  129.04  3.000
 BM8  SAI  CAH  NAG  114.71  3.000
 BM8  SAI  CAH  CAJ  120.78  3.000
 BM8  NAG  CAH  CAJ  124.51  3.000
 BM8  CAO  CAJ  CAK  117.89  3.000
 BM8  CAK  CAJ  CAH  119.76  3.000
 BM8  CAO  CAJ  CAH  122.36  3.000
 BM8  H5   CAK  CAL  118.56  3.000
 BM8  H5   CAK  CAJ  118.94  3.000
 BM8  CAL  CAK  CAJ  122.49  3.000
 BM8  CAP  CAL  CAM  120.06  3.000
 BM8  CAP  CAL  CAK  121.02  3.000
 BM8  CAM  CAL  CAK  118.92  3.000
 BM8  NAQ  CAM  CAN  120.49  3.000
 BM8  CAN  CAM  CAL  118.83  3.000
 BM8  NAQ  CAM  CAL  120.62  3.000
 BM8  H6   CAN  CAO  119.56  3.000
 BM8  H6   CAN  CAM  119.40  3.000
 BM8  CAO  CAN  CAM  121.04  3.000
 BM8  H7   CAO  CAN  118.17  3.000
 BM8  H7   CAO  CAJ  121.01  3.000
 BM8  CAN  CAO  CAJ  120.82  3.000
 BM8  H10  CAP  H9   107.37  3.000
 BM8  H10  CAP  H8   106.93  3.000
 BM8  H9   CAP  H8   107.78  3.000
 BM8  H10  CAP  CAL  111.94  3.000
 BM8  H9   CAP  CAL  111.08  3.000
 BM8  H8   CAP  CAL  111.51  3.000
 BM8  CAH  NAG  CAE  111.94  3.000
 BM8  H12  NAQ  H11  113.22  3.000
 BM8  H12  NAQ  CAM  117.27  3.000
 BM8  H11  NAQ  CAM  118.35  3.000
 BM8  CAH  SAI  CAF   89.18  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
 BM8  CONST_01  CAH  SAI  CAF  CAA   180.00   0.0  0
 BM8  CONST_02  NAG  CAE  CAF  CAA   180.00   0.0  0
 BM8  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 BM8  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 BM8  CONST_05  SAI  CAF  CAA  CAB   180.00   0.0  0
 BM8  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 BM8  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 BM8  CONST_08  NAG  CAE  CAD  CAC   180.00   0.0  0
 BM8  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 BM8  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 BM8  CONST_11  CAH  NAG  CAE  CAD   180.00   0.0  0
 BM8  CONST_12  SAI  CAF  CAE  CAD   180.00   0.0  0
 BM8  CONST_13  CAJ  CAH  NAG  CAE   180.00   0.0  0
 BM8  CONST_14  SAI  CAH  NAG  CAE     0.00   0.0  0
 BM8  CONST_15  CAH  SAI  CAF  CAE     0.00   0.0  0
 BM8  CONST_16  CAJ  CAH  SAI  CAF   180.00   0.0  0
 BM8  CONST_17  NAG  CAH  SAI  CAF     0.00   0.0  0
 BM8  CONST_18  CAH  NAG  CAE  CAF     0.00   0.0  0
 BM8  CONST_19  CAN  CAO  CAJ  CAH   180.00   0.0  0
 BM8  CONST_20  CAL  CAK  CAJ  CAH   180.00   0.0  0
 BM8  CONST_21  CAM  CAN  CAO  CAJ     0.00   0.0  0
 BM8  CONST_22  CAM  CAL  CAK  CAJ     0.00   0.0  0
 BM8  CONST_23  CAN  CAM  CAL  CAK     0.00   0.0  0
 BM8  CONST_24  CAN  CAO  CAJ  CAK     0.00   0.0  0
 BM8  CONST_25  NAG  CAH  CAJ  CAK     0.00   0.0  0
 BM8  CONST_26  SAI  CAH  CAJ  CAK   180.00   0.0  0
 BM8  CONST_27  CAO  CAN  CAM  CAL     0.00   0.0  0
 BM8  CONST_28  CAO  CAJ  CAK  CAL     0.00   0.0  0
 BM8  CONST_29  NAG  CAH  CAJ  CAO   180.00   0.0  0
 BM8  CONST_30  SAI  CAH  CAJ  CAO     0.00   0.0  0
 BM8  CONST_31  SAI  CAF  CAE  NAG     0.00   0.0  0
 BM8  CONST_32  CAP  CAL  CAK  CAJ   180.00   0.0  0
 BM8  CONST_33  NAQ  CAM  CAL  CAK   180.00   0.0  0
 BM8  CONST_34  CAP  CAL  CAM  CAN   180.00   0.0  0
 BM8  CONST_35  NAQ  CAM  CAN  CAO   180.00   0.0  0
 BM8  CONST_36  H3   CAC  CAB  CAA   180.00   0.0  0
 BM8  CONST_37  H4   CAD  CAC  CAB   180.00   0.0  0
 BM8  CONST_38  H1   CAA  CAB  CAC   180.00   0.0  0
 BM8  CONST_39  H2   CAB  CAC  CAD   180.00   0.0  0
 BM8  CONST_40  H1   CAA  CAF  CAE   180.00   0.0  0
 BM8  CONST_41  H3   CAC  CAD  CAE   180.00   0.0  0
 BM8  CONST_42  H4   CAD  CAE  CAF   180.00   0.0  0
 BM8  CONST_43  H2   CAB  CAA  CAF   180.00   0.0  0
 BM8  CONST_44  H7   CAO  CAJ  CAH     0.00   0.0  0
 BM8  CONST_45  H5   CAK  CAJ  CAH     0.00   0.0  0
 BM8  CONST_46  H6   CAN  CAO  CAJ   180.00   0.0  0
 BM8  CONST_47  H7   CAO  CAJ  CAK   180.00   0.0  0
 BM8  CONST_48  H6   CAN  CAM  CAL   180.00   0.0  0
 BM8  CONST_49  H7   CAO  CAN  CAM   180.00   0.0  0
 BM8  CONST_50  H5   CAK  CAL  CAM   180.00   0.0  0
 BM8  CONST_51  H5   CAK  CAJ  CAO   180.00   0.0  0
 BM8  CONST_52  H4   CAD  CAE  NAG     0.00   0.0  0
 BM8  CONST_53  H1   CAA  CAF  SAI     0.00   0.0  0
 BM8  CONST_55  H12  NAQ  CAM  CAL   180.00   0.0  0
 BM8  Var_01    H8   CAP  CAL  CAK  -121.54  30.0  2
 BM8  Var_02    H9   CAP  CAL  CAK    -1.29  30.0  2
 BM8  Var_03    H10  CAP  CAL  CAK   118.72  30.0  2
 BM8  Var_04    H8   CAP  CAL  CAM    57.84  30.0  2
 BM8  Var_05    H9   CAP  CAL  CAM   178.09  30.0  2
 BM8  Var_06    H10  CAP  CAL  CAM   -61.90  30.0  2

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
 BM8  plan-1  CAH  0.020
 BM8  plan-1  CAJ  0.020
 BM8  plan-1  CAK  0.020
 BM8  plan-1  CAL  0.020
 BM8  plan-1  CAM  0.020
 BM8  plan-1  CAN  0.020
 BM8  plan-1  CAO  0.020
 BM8  plan-1  CAP  0.020
 BM8  plan-1  NAQ  0.020
 BM8  plan-1  H5   0.020
 BM8  plan-1  H6   0.020
 BM8  plan-1  H7   0.020
 BM8  plan-2  CAA  0.020
 BM8  plan-2  CAB  0.020
 BM8  plan-2  CAC  0.020
 BM8  plan-2  CAD  0.020
 BM8  plan-2  CAE  0.020
 BM8  plan-2  CAF  0.020
 BM8  plan-2  CAH  0.020
 BM8  plan-2  CAJ  0.020
 BM8  plan-2  NAG  0.020
 BM8  plan-2  SAI  0.020
 BM8  plan-2  H1   0.020
 BM8  plan-2  H2   0.020
 BM8  plan-2  H3   0.020
 BM8  plan-2  H4   0.020
 BM8  plan-3  CAM  0.020
 BM8  plan-3  NAQ  0.020
 BM8  plan-3  H11  0.020
 BM8  plan-3  H12  0.020

