# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:48:49 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
#
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
 BJB  BJB  '4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid'  ligand  43  28  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJB
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
 BJB  C2   C   CR5   0   0.372   0.6705  -1.0378  -0.6891
 BJB  C7   C   CR6   0  -0.042   4.4095   1.5978  -0.4639
 BJB  C8   C   CR16  0  -0.230   3.9724   1.7732   0.8495
 BJB  C9   C   CR16  0  -0.282   2.8228   1.1495   1.3020
 BJB  C4   C   CR56  0   0.086   2.5581   0.1842  -0.9143
 BJB  C31  C   CH2   0  -0.523  -0.4343  -2.0068  -0.9378
 BJB  C32  C   CH2   0  -0.413  -0.1546  -3.3939  -0.3523
 BJB  C25  C   CR15  0  -0.205  -4.6367   3.3952  -1.2830
 BJB  C17  C   CR56  0  -0.232  -3.2077   1.8036  -0.1660
 BJB  C19  C   CR16  0  -0.287  -1.4406   3.4239   0.1964
 BJB  C18  C   CR56  0   0.363  -2.7047   3.1080  -0.3071
 BJB  C5   C   CR56  0   0.333   2.1126   0.3572   0.4056
 BJB  C6   C   CR16  0  -0.308   3.7236   0.8052  -1.3594
 BJB  N1   N   NR5   0  -0.766   0.9505  -0.4193   0.5513
 BJB  C3   C   CR15  0  -0.405   1.6364  -0.6910  -1.5680
 BJB  CL1  CL  CL    0  -0.131   5.8632   2.3961  -0.9734
 BJB  S14  S   S     0   1.376  -0.2388  -0.0927   1.7091
 BJB  C15  C   CR6   0  -0.201  -1.2285   1.1474   0.9359
 BJB  C16  C   CR16  0  -0.260  -2.4790   0.8019   0.4595
 BJB  C20  C   CR16  0  -0.224  -0.7053   2.4436   0.8220
 BJB  S24  S   S2    0   0.256  -4.7825   1.7197  -0.8676
 BJB  N26  N   N     0  -0.372  -3.5440   3.9833  -0.9469
 BJB  O29  O   OS    0  -0.605  -1.0233  -1.2951   1.8774
 BJB  O30  O   OS    0  -0.611   0.4463   0.4840   2.8442
 BJB  C35  C   CH2   0  -0.587  -1.3439  -4.3124  -0.5724
 BJB  C38  C   C     0   0.550  -1.1245  -5.7141  -0.0762
 BJB  O41  O   OH1   0  -0.597  -2.1966  -6.4770  -0.2697
 BJB  O42  O   O     0  -0.443  -0.1119  -6.1218   0.4354
 BJB  H1   H   HCR6  0   0.283   4.5367   2.3961   1.5291
 BJB  H2   H   HCR6  0   0.294   2.5224   1.2889   2.3273
 BJB  H3   H   HCH2  0   0.250  -1.3978  -1.6357  -0.5864
 BJB  H4   H   HCH2  0   0.271  -0.5303  -2.0907  -2.0218
 BJB  H5   H   HCH2  0   0.243   0.7360  -3.8043  -0.8321
 BJB  H6   H   HCH2  0   0.245   0.0657  -3.3159   0.7118
 BJB  H8   H   HCR6  0   0.288  -1.0541   4.4292   0.1001
 BJB  H9   H   HCR6  0   0.279   4.0722   0.6661  -2.3740
 BJB  H10  H   HCR5  0   0.269   1.7059  -1.0520  -2.5825
 BJB  H11  H   HCR6  0   0.307  -2.8792  -0.1959   0.5735
 BJB  H12  H   HCR6  0   0.297   0.2684   2.6874   1.2242
 BJB  H13  H   HCH2  0   0.281  -2.2340  -3.9109  -0.0777
 BJB  H14  H   HCH2  0   0.281  -1.5995  -4.3648  -1.6356
 BJB  H15  H   HOH1  0   0.479  -2.0262  -7.3741   0.0533
 BJB  H7   H   HCR5  0   0.318  -5.4473   3.8896  -1.8014

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
 BJB  C25  N26  aromatic  1.286  0.020  1.286
 BJB  C25  S24  aromatic  1.732  0.020  1.732
 BJB  N26  C18  aromatic  1.371  0.020  1.371
 BJB  S24  C17  aromatic  1.726  0.020  1.726
 BJB  C18  C19  aromatic  1.397  0.020  1.397
 BJB  C18  C17  aromatic  1.405  0.020  1.405
 BJB  C19  C20  aromatic  1.376  0.020  1.376
 BJB  C17  C16  aromatic  1.388  0.020  1.388
 BJB  C20  C15  aromatic  1.402  0.020  1.402
 BJB  C16  C15  aromatic  1.382  0.020  1.382
 BJB  C15  S14  single    1.765  0.020  1.765
 BJB  C31  C2   single    1.490  0.020  1.490
 BJB  C31  C32  single    1.531  0.020  1.531
 BJB  S14  O29  double    1.445  0.020  1.445
 BJB  S14  N1   single    1.692  0.020  1.692
 BJB  S14  O30  double    1.446  0.020  1.446
 BJB  C2   N1   aromatic  1.414  0.020  1.414
 BJB  C2   C3   aromatic  1.351  0.020  1.351
 BJB  N1   C5   aromatic  1.405  0.020  1.405
 BJB  O42  C38  double    1.206  0.020  1.206
 BJB  C35  C32  single    1.519  0.020  1.519
 BJB  C35  C38  single    1.503  0.020  1.503
 BJB  C3   C4   aromatic  1.429  0.020  1.429
 BJB  C5   C4   aromatic  1.404  0.020  1.404
 BJB  C5   C9   aromatic  1.391  0.020  1.391
 BJB  C4   C6   aromatic  1.394  0.020  1.394
 BJB  C9   C8   aromatic  1.384  0.020  1.384
 BJB  C38  O41  single    1.330  0.020  1.330
 BJB  C6   C7   aromatic  1.379  0.020  1.379
 BJB  C8   C7   aromatic  1.395  0.020  1.395
 BJB  C7   CL1  single    1.735  0.020  1.735
 BJB  C8   H1   single    0.930  0.020  1.080
 BJB  C9   H2   single    0.930  0.020  1.080
 BJB  C31  H3   single    0.970  0.020  1.090
 BJB  C31  H4   single    0.970  0.020  1.090
 BJB  C32  H5   single    0.970  0.020  1.090
 BJB  C32  H6   single    0.970  0.020  1.090
 BJB  C25  H7   single    0.930  0.020  1.080
 BJB  C19  H8   single    0.930  0.020  1.080
 BJB  C6   H9   single    0.930  0.020  1.080
 BJB  C3   H10  single    0.930  0.020  1.080
 BJB  C16  H11  single    0.930  0.020  1.080
 BJB  C20  H12  single    0.930  0.020  1.080
 BJB  C35  H13  single    0.970  0.020  1.090
 BJB  C35  H14  single    0.970  0.020  1.090
 BJB  O41  H15  single    0.850  0.020  0.980

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
 BJB  C3   C2   N1   108.47  3.000
 BJB  C3   C2   C31  126.03  3.000
 BJB  N1   C2   C31  125.27  3.000
 BJB  CL1  C7   C6   119.38  3.000
 BJB  CL1  C7   C8   118.75  3.000
 BJB  C6   C7   C8   121.86  3.000
 BJB  H1   C8   C9   119.20  3.000
 BJB  H1   C8   C7   120.05  3.000
 BJB  C9   C8   C7   120.75  3.000
 BJB  H2   C9   C5   122.99  3.000
 BJB  H2   C9   C8   118.97  3.000
 BJB  C5   C9   C8   118.03  3.000
 BJB  C3   C4   C6   131.77  3.000
 BJB  C6   C4   C5   120.72  3.000
 BJB  C3   C4   C5   107.51  3.000
 BJB  H4   C31  H3   105.57  3.000
 BJB  H4   C31  C32  109.04  3.000
 BJB  H3   C31  C32  110.27  3.000
 BJB  H4   C31  C2   106.31  3.000
 BJB  H3   C31  C2   112.33  3.000
 BJB  C32  C31  C2   112.93  3.000
 BJB  H6   C32  H5   106.93  3.000
 BJB  H6   C32  C35  110.07  3.000
 BJB  H5   C32  C35  110.35  3.000
 BJB  H6   C32  C31  110.22  3.000
 BJB  H5   C32  C31  108.75  3.000
 BJB  C35  C32  C31  110.44  3.000
 BJB  H7   C25  N26  123.58  3.000
 BJB  H7   C25  S24  119.59  3.000
 BJB  N26  C25  S24  116.83  3.000
 BJB  S24  C17  C16  128.85  3.000
 BJB  C16  C17  C18  121.82  3.000
 BJB  S24  C17  C18  109.33  3.000
 BJB  H8   C19  C20  120.79  3.000
 BJB  H8   C19  C18  120.11  3.000
 BJB  C20  C19  C18  119.11  3.000
 BJB  N26  C18  C19  125.30  3.000
 BJB  C19  C18  C17  119.85  3.000
 BJB  N26  C18  C17  114.85  3.000
 BJB  N1   C5   C4   106.97  3.000
 BJB  C4   C5   C9   120.93  3.000
 BJB  N1   C5   C9   132.07  3.000
 BJB  H9   C6   C4   120.78  3.000
 BJB  H9   C6   C7   121.52  3.000
 BJB  C4   C6   C7   117.70  3.000
 BJB  S14  N1   C5   123.07  3.000
 BJB  C5   N1   C2   108.33  3.000
 BJB  S14  N1   C2   123.07  3.000
 BJB  H10  C3   C4   126.39  3.000
 BJB  H10  C3   C2   124.87  3.000
 BJB  C4   C3   C2   108.71  3.000
 BJB  O30  S14  O29  119.84  3.000
 BJB  O30  S14  C15  109.23  3.000
 BJB  O29  S14  C15  109.34  3.000
 BJB  O30  S14  N1   106.33  3.000
 BJB  O29  S14  N1   107.50  3.000
 BJB  C15  S14  N1   103.30  3.000
 BJB  C20  C15  C16  122.73  3.000
 BJB  C16  C15  S14  118.86  3.000
 BJB  C20  C15  S14  118.41  3.000
 BJB  H11  C16  C15  121.96  3.000
 BJB  H11  C16  C17  121.29  3.000
 BJB  C15  C16  C17  116.75  3.000
 BJB  H12  C20  C15  120.94  3.000
 BJB  H12  C20  C19  119.32  3.000
 BJB  C15  C20  C19  119.74  3.000
 BJB  C17  S24  C25   88.49  3.000
 BJB  C18  N26  C25  110.50  3.000
 BJB  H14  C35  H13  105.46  3.000
 BJB  H14  C35  C38  108.06  3.000
 BJB  H13  C35  C38  108.15  3.000
 BJB  H14  C35  C32  110.65  3.000
 BJB  H13  C35  C32  110.46  3.000
 BJB  C38  C35  C32  113.70  3.000
 BJB  O42  C38  O41  123.02  3.000
 BJB  O41  C38  C35  111.67  3.000
 BJB  O42  C38  C35  125.31  3.000
 BJB  H15  O41  C38  109.93  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
 BJB  CONST_01  C4   C5   N1   C2     0.00   0.0  0
 BJB  CONST_02  C9   C5   N1   C2   180.00   0.0  0
 BJB  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 BJB  CONST_04  C6   C4   C3   C2   180.00   0.0  0
 BJB  CONST_05  C3   C4   C6   C7   180.00   0.0  0
 BJB  CONST_06  C5   C4   C6   C7     0.00   0.0  0
 BJB  CONST_07  C5   C9   C8   C7     0.00   0.0  0
 BJB  CONST_08  N1   C5   C9   C8   180.00   0.0  0
 BJB  CONST_09  C4   C5   C9   C8     0.00   0.0  0
 BJB  CONST_10  C4   C6   C7   C8     0.00   0.0  0
 BJB  CONST_11  C3   C4   C5   C9   180.00   0.0  0
 BJB  CONST_12  C6   C4   C5   C9     0.00   0.0  0
 BJB  CONST_13  C6   C7   C8   C9     0.00   0.0  0
 BJB  CONST_14  N1   C2   C3   C4     0.00   0.0  0
 BJB  CONST_15  C19  C18  N26  C25  180.00   0.0  0
 BJB  CONST_16  C17  C18  N26  C25    0.00   0.0  0
 BJB  CONST_17  C18  C17  S24  C25    0.00   0.0  0
 BJB  CONST_18  C16  C17  S24  C25  180.00   0.0  0
 BJB  CONST_19  N26  C25  S24  C17    0.00   0.0  0
 BJB  CONST_20  C20  C19  C18  C17    0.00   0.0  0
 BJB  CONST_21  C20  C15  C16  C17    0.00   0.0  0
 BJB  CONST_22  S24  C17  C18  C19  180.00   0.0  0
 BJB  CONST_23  C16  C17  C18  C19    0.00   0.0  0
 BJB  CONST_24  C16  C15  C20  C19    0.00   0.0  0
 BJB  CONST_25  S24  C25  N26  C18    0.00   0.0  0
 BJB  CONST_26  C15  C20  C19  C18    0.00   0.0  0
 BJB  CONST_27  C15  C16  C17  C18    0.00   0.0  0
 BJB  CONST_28  C3   C2   N1   C5     0.00   0.0  0
 BJB  CONST_29  N1   C5   C4   C6   180.00   0.0  0
 BJB  CONST_30  C3   C4   C5   N1     0.00   0.0  0
 BJB  CONST_31  S24  C17  C16  C15  180.00   0.0  0
 BJB  CONST_32  N26  C18  C17  C16  180.00   0.0  0
 BJB  CONST_33  N26  C18  C19  C20  180.00   0.0  0
 BJB  CONST_34  N26  C18  C17  S24    0.00   0.0  0
 BJB  CONST_36  CL1  C7   C8   C9   180.00   0.0  0
 BJB  CONST_37  C31  C2   C3   C4   180.00   0.0  0
 BJB  CONST_39  CL1  C7   C6   C4   180.00   0.0  0
 BJB  CONST_40  C5   N1   C2   C31  180.00   0.0  0
 BJB  CONST_41  S14  C15  C16  C17  180.00   0.0  0
 BJB  CONST_42  S14  C15  C20  C19  180.00   0.0  0
 BJB  CONST_44  H2   C9   C8   C7   180.00   0.0  0
 BJB  CONST_45  H9   C6   C7   C8   180.00   0.0  0
 BJB  CONST_46  H7   C25  S24  C17  180.00   0.0  0
 BJB  CONST_47  H8   C19  C18  C17  180.00   0.0  0
 BJB  CONST_48  H12  C20  C19  C18  180.00   0.0  0
 BJB  CONST_49  H11  C16  C17  C18  180.00   0.0  0
 BJB  CONST_50  H10  C3   C4   C5   180.00   0.0  0
 BJB  CONST_51  H1   C8   C9   C5   180.00   0.0  0
 BJB  CONST_52  H15  O41  C38  C35  180.00   0.0  0
 BJB  Var_01    C15  S14  N1   C2   -67.39  30.0  2
 BJB  Var_02    C20  C15  S14  N1   -73.10  30.0  1
 BJB  Var_03    N1   C2   C31  C32  -74.54  30.0  2
 BJB  Var_04    C35  C32  C31  C2   176.98  30.0  3
 BJB  Var_05    C38  C35  C32  C31  177.54  30.0  1
 BJB  Var_06    O42  C38  C35  C32   -1.09  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
 BJB  plan-1  C2   0.020
 BJB  plan-1  C7   0.020
 BJB  plan-1  C8   0.020
 BJB  plan-1  C9   0.020
 BJB  plan-1  C4   0.020
 BJB  plan-1  C31  0.020
 BJB  plan-1  C5   0.020
 BJB  plan-1  C6   0.020
 BJB  plan-1  N1   0.020
 BJB  plan-1  C3   0.020
 BJB  plan-1  CL1  0.020
 BJB  plan-1  S14  0.020
 BJB  plan-1  H1   0.020
 BJB  plan-1  H2   0.020
 BJB  plan-1  H9   0.020
 BJB  plan-1  H10  0.020
 BJB  plan-2  C25  0.020
 BJB  plan-2  C17  0.020
 BJB  plan-2  C19  0.020
 BJB  plan-2  C18  0.020
 BJB  plan-2  S14  0.020
 BJB  plan-2  C15  0.020
 BJB  plan-2  C16  0.020
 BJB  plan-2  C20  0.020
 BJB  plan-2  S24  0.020
 BJB  plan-2  N26  0.020
 BJB  plan-2  H8   0.020
 BJB  plan-2  H11  0.020
 BJB  plan-2  H12  0.020
 BJB  plan-2  H7   0.020
 BJB  plan-3  C35  0.020
 BJB  plan-3  C38  0.020
 BJB  plan-3  O41  0.020
 BJB  plan-3  O42  0.020
 BJB  plan-3  H15  0.020

