# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 06:12:35 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4n3
#
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
 RJB  RJB  '2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid'  ligand  43  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RJB
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
 RJB  S1   S  S2     0   0.208  14.6382  -3.8573  23.1107
 RJB  O2   O  OC    -1  -0.587  20.4397  -2.4582  22.4181
 RJB  O3   O  O      0  -0.473  17.3883  -1.6478  22.9487
 RJB  C4   C  C      0   0.642  17.7185  -2.6239  22.2961
 RJB  C5   C  CH2    0  -0.358  17.2141  -4.0484  24.1934
 RJB  C6   C  CR5    0   0.078  15.7765  -3.7021  24.4286
 RJB  C7   C  CR5    0   0.339  13.9256  -3.1524  25.4707
 RJB  C8   C  C1     0  -0.312  13.0939  -2.7531  26.5164
 RJB  C9   C  C1     0  -0.256  11.7422  -2.5985  26.2724
 RJB  C10  C  C1     0  -0.265  11.2084  -2.8341  25.0009
 RJB  C11  C  C1     0  -0.280  12.0184  -3.2294  23.9507
 RJB  C12  C  CR5    0  -0.231  13.3771  -3.3872  24.1992
 RJB  C13  C  CH2    0  -0.482  16.9044  -2.9907  19.9834
 RJB  C15  C  CR16   0  -0.330  14.7874  -1.5425  19.5117
 RJB  C17  C  CR16   0  -0.258  15.1016   0.8461  19.6697
 RJB  C18  C  CR16   0  -0.338  16.4427   0.6631  19.9994
 RJB  C19  C  CR6    0   0.124  16.9448  -0.6246  20.0868
 RJB  C20  C  CH2    0  -0.462  18.3325  -1.0893  20.4228
 RJB  O1   O  O      0  -0.609  21.6661  -3.6668  20.9998
 RJB  C2   C  CH2    0  -0.619  19.3564  -3.4338  20.5318
 RJB  C3   C  CT     0  -0.235  18.1390  -2.5640  20.8285
 RJB  N1   N  NH1    0  -0.658  17.5970  -3.8685  22.8219
 RJB  N2   N  N      0  -0.405  15.2869  -3.3412  25.5571
 RJB  C14  C  CR6    0   0.109  16.1203  -1.7197  19.8413
 RJB  C16  C  CR16   0  -0.263  14.2792  -0.2482  19.4285
 RJB  H4   H  HCH2   0   0.297  17.3638  -5.0990  24.4481
 RJB  H5   H  HCH2   0   0.272  17.8293  -3.4598  24.8777
 RJB  H6   H  H      0   0.262  13.5108  -2.5711  27.4985
 RJB  H7   H  H      0   0.259  11.0862  -2.2902  27.0756
 RJB  H8   H  H      0   0.261  10.1472  -2.7053  24.8341
 RJB  H9   H  H      0   0.271  11.6037  -3.4094  22.9677
 RJB  H10  H  HCH2   0   0.251  16.3365  -3.8129  20.4228
 RJB  H11  H  HCH2   0   0.258  17.2432  -3.3367  19.0003
 RJB  H12  H  HCR6   0   0.241  14.1435  -2.3946  19.3282
 RJB  H14  H  HCR6   0   0.246  14.6950   1.8477  19.6079
 RJB  H15  H  HCR6   0   0.241  17.0769   1.5199  20.1941
 RJB  H17  H  HCH2   0   0.247  18.9656  -1.0444  19.5295
 RJB  H16  H  HCH2   0   0.251  18.8215  -0.4916  21.1892
 RJB  H2   H  HCH2   0   0.239  19.1059  -4.4983  20.6226
 RJB  H1   H  HCH2   0   0.241  19.6144  -3.3101  19.4759
 RJB  H3   H  HNH1   0   0.406  17.9489  -4.6683  22.3242
 RJB  H13  H  HCR6   0   0.246  13.2365  -0.0938  19.1810
 RJB  C1   C  C      0   0.433  20.6024  -3.1529  21.3942

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
 RJB  C16  C17  aromatic  1.390  0.020  1.390
 RJB  C16  C15  aromatic  1.393  0.020  1.393
 RJB  C17  C18  aromatic  1.393  0.020  1.393
 RJB  C15  C14  aromatic  1.384  0.020  1.384
 RJB  C18  C19  aromatic  1.385  0.020  1.385
 RJB  C14  C19  aromatic  1.393  0.020  1.393
 RJB  C14  C13  single    1.500  0.020  1.500
 RJB  C19  C20  single    1.501  0.020  1.501
 RJB  O1   C1   deloc     1.245  0.020  1.245
 RJB  C13  C3   single    1.556  0.020  1.556
 RJB  C20  C3   single    1.542  0.020  1.542
 RJB  C2   C3   single    1.525  0.020  1.525
 RJB  C2   C1   single    1.541  0.020  1.541
 RJB  C3   C4   single    1.528  0.020  1.528
 RJB  C1   O2   deloc     1.248  0.020  1.248
 RJB  C4   O3   double    1.220  0.020  1.220
 RJB  C4   N1   single    1.357  0.020  1.357
 RJB  N1   C5   single    1.435  0.020  1.435
 RJB  S1   C6   aromatic  1.748  0.020  1.748
 RJB  S1   C12  aromatic  1.731  0.020  1.731
 RJB  C5   C6   single    1.497  0.020  1.497
 RJB  C11  C12  aromatic  1.390  0.020  1.390
 RJB  C11  C10  aromatic  1.384  0.020  1.384
 RJB  C6   N2   aromatic  1.282  0.020  1.282
 RJB  C12  C7   aromatic  1.405  0.020  1.405
 RJB  C10  C9   aromatic  1.399  0.020  1.399
 RJB  N2   C7   aromatic  1.377  0.020  1.377
 RJB  C7   C8   aromatic  1.395  0.020  1.395
 RJB  C9   C8   aromatic  1.382  0.020  1.382
 RJB  C5   H4   single    0.970  0.020  1.090
 RJB  C5   H5   single    0.970  0.020  1.090
 RJB  C8   H6   single    0.930  0.020  1.080
 RJB  C9   H7   single    0.930  0.020  1.080
 RJB  C10  H8   single    0.930  0.020  1.080
 RJB  C11  H9   single    0.930  0.020  1.080
 RJB  C13  H10  single    0.970  0.020  1.090
 RJB  C13  H11  single    0.970  0.020  1.090
 RJB  C15  H12  single    0.930  0.020  1.080
 RJB  C17  H14  single    0.930  0.020  1.080
 RJB  C18  H15  single    0.930  0.020  1.080
 RJB  C20  H17  single    0.970  0.020  1.090
 RJB  C20  H16  single    0.970  0.020  1.090
 RJB  C2   H2   single    0.970  0.020  1.090
 RJB  C2   H1   single    0.970  0.020  1.090
 RJB  N1   H3   single    0.860  0.020  1.020
 RJB  C16  H13  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
 RJB  C12  S1   C6    88.64  3.000
 RJB  N1   C4   C3   115.65  3.000
 RJB  N1   C4   O3   120.17  3.000
 RJB  C3   C4   O3   123.85  3.000
 RJB  H5   C5   H4   107.17  3.000
 RJB  H5   C5   N1   112.39  3.000
 RJB  H4   C5   N1   107.89  3.000
 RJB  H5   C5   C6   108.52  3.000
 RJB  H4   C5   C6   108.52  3.000
 RJB  N1   C5   C6   112.16  3.000
 RJB  N2   C6   C5   124.76  3.000
 RJB  N2   C6   S1   116.09  3.000
 RJB  C5   C6   S1   119.09  3.000
 RJB  N2   C7   C12  114.83  3.000
 RJB  N2   C7   C8   125.58  3.000
 RJB  C12  C7   C8   119.59  3.000
 RJB  H6   C8   C9   121.20  3.000
 RJB  H6   C8   C7   119.92  3.000
 RJB  C9   C8   C7   118.87  3.000
 RJB  H7   C9   C10  119.43  3.000
 RJB  H7   C9   C8   119.59  3.000
 RJB  C10  C9   C8   120.98  3.000
 RJB  H8   C10  C11  119.42  3.000
 RJB  H8   C10  C9   119.62  3.000
 RJB  C11  C10  C9   120.96  3.000
 RJB  H9   C11  C12  121.21  3.000
 RJB  H9   C11  C10  120.83  3.000
 RJB  C12  C11  C10  117.96  3.000
 RJB  C11  C12  C7   121.63  3.000
 RJB  C7   C12  S1   109.28  3.000
 RJB  C11  C12  S1   129.08  3.000
 RJB  H11  C13  H10  106.50  3.000
 RJB  H11  C13  C14  110.13  3.000
 RJB  H10  C13  C14  113.85  3.000
 RJB  H11  C13  C3   109.18  3.000
 RJB  H10  C13  C3   113.63  3.000
 RJB  C14  C13  C3   103.52  3.000
 RJB  H12  C15  C16  120.25  3.000
 RJB  H12  C15  C14  120.78  3.000
 RJB  C16  C15  C14  118.97  3.000
 RJB  H14  C17  C16  119.75  3.000
 RJB  H14  C17  C18  119.77  3.000
 RJB  C16  C17  C18  120.48  3.000
 RJB  H15  C18  C19  120.78  3.000
 RJB  H15  C18  C17  120.14  3.000
 RJB  C19  C18  C17  119.09  3.000
 RJB  C14  C19  C20  110.07  3.000
 RJB  C20  C19  C18  129.57  3.000
 RJB  C14  C19  C18  120.36  3.000
 RJB  H16  C20  H17  106.98  3.000
 RJB  H16  C20  C3   113.36  3.000
 RJB  H17  C20  C3   109.04  3.000
 RJB  H16  C20  C19  113.76  3.000
 RJB  H17  C20  C19  109.81  3.000
 RJB  C3   C20  C19  103.82  3.000
 RJB  H1   C2   H2   104.08  3.000
 RJB  H1   C2   C3   108.15  3.000
 RJB  H2   C2   C3   110.78  3.000
 RJB  H1   C2   C1   109.20  3.000
 RJB  H2   C2   C1   108.37  3.000
 RJB  C3   C2   C1   115.63  3.000
 RJB  C2   C3   C20  113.21  3.000
 RJB  C2   C3   C13  111.80  3.000
 RJB  C20  C3   C13  102.65  3.000
 RJB  C2   C3   C4   112.59  3.000
 RJB  C20  C3   C4   108.95  3.000
 RJB  C13  C3   C4   107.02  3.000
 RJB  H3   N1   C5   117.81  3.000
 RJB  H3   N1   C4   120.44  3.000
 RJB  C5   N1   C4   120.61  3.000
 RJB  C7   N2   C6   111.16  3.000
 RJB  C19  C14  C15  120.75  3.000
 RJB  C19  C14  C13  109.88  3.000
 RJB  C15  C14  C13  129.36  3.000
 RJB  H13  C16  C17  119.81  3.000
 RJB  H13  C16  C15  119.84  3.000
 RJB  C17  C16  C15  120.35  3.000
 RJB  C2   C1   O1   115.98  3.000
 RJB  C2   C1   O2   117.08  3.000
 RJB  O1   C1   O2   126.93  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
 RJB  CONST_01  C7   N2   C6   S1      0.00   0.0  0
 RJB  CONST_02  C10  C11  C12  S1    180.00   0.0  0
 RJB  CONST_03  N2   C7   C12  S1      0.00   0.0  0
 RJB  CONST_04  C8   C7   C12  S1    180.00   0.0  0
 RJB  CONST_05  C11  C12  S1   C6    180.00   0.0  0
 RJB  CONST_06  C7   C12  S1   C6      0.00   0.0  0
 RJB  CONST_07  C12  C7   N2   C6      0.00   0.0  0
 RJB  CONST_08  C8   C7   N2   C6    180.00   0.0  0
 RJB  CONST_09  C10  C11  C12  C7      0.00   0.0  0
 RJB  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 RJB  CONST_11  C11  C12  C7   C8      0.00   0.0  0
 RJB  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 RJB  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 RJB  CONST_14  C12  C7   C8   C9      0.00   0.0  0
 RJB  CONST_15  N2   C7   C8   C9    180.00   0.0  0
 RJB  CONST_16  N2   C7   C12  C11   180.00   0.0  0
 RJB  CONST_17  N2   C6   S1   C12     0.00   0.0  0
 RJB  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 RJB  CONST_19  C18  C19  C14  C15     0.00   0.0  0
 RJB  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 RJB  CONST_21  C14  C19  C18  C17     0.00   0.0  0
 RJB  CONST_22  C16  C17  C18  C19     0.00   0.0  0
 RJB  CONST_23  C16  C15  C14  C19     0.00   0.0  0
 RJB  CONST_24  C12  S1   C6   C5    180.00   0.0  0
 RJB  CONST_25  C7   N2   C6   C5    180.00   0.0  0
 RJB  CONST_26  H9   C11  C12  S1      0.00   0.0  0
 RJB  CONST_27  H7   C9   C8   C7    180.00   0.0  0
 RJB  CONST_28  H8   C10  C9   C8    180.00   0.0  0
 RJB  CONST_29  H6   C8   C9   C10   180.00   0.0  0
 RJB  CONST_30  H12  C15  C14  C13     0.00   0.0  0
 RJB  CONST_31  H14  C17  C16  C15   180.00   0.0  0
 RJB  CONST_32  H13  C16  C17  C18   180.00   0.0  0
 RJB  CONST_33  H15  C18  C19  C20     0.00   0.0  0
 RJB  CONST_34  C3   C4   N1   C5    180.00   0.0  0
 RJB  CONST_35  H3   N1   C4   C3      0.00   0.0  0
 RJB  CONST_36  C5   N1   C4   O3      0.00   0.0  0
 RJB  Var_01    C3   C13  C14  C15  -160.80  30.0  1
 RJB  Var_02    C3   C20  C19  C18   161.13  30.0  1
 RJB  Var_03    N1   C5   C6   S1     27.34  30.0  1
 RJB  Var_04    C3   C2   C1   O2     14.31  30.0  2
 RJB  Var_05    C6   C5   N1   C4     71.15  30.0  3

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
 RJB  chir_01  C3  C20  C13  C4  positiv

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
 RJB  plan-1  S1   0.020
 RJB  plan-1  C5   0.020
 RJB  plan-1  C6   0.020
 RJB  plan-1  C7   0.020
 RJB  plan-1  C8   0.020
 RJB  plan-1  C9   0.020
 RJB  plan-1  C10  0.020
 RJB  plan-1  C11  0.020
 RJB  plan-1  C12  0.020
 RJB  plan-1  N2   0.020
 RJB  plan-1  H6   0.020
 RJB  plan-1  H7   0.020
 RJB  plan-1  H8   0.020
 RJB  plan-1  H9   0.020
 RJB  plan-2  C13  0.020
 RJB  plan-2  C15  0.020
 RJB  plan-2  C17  0.020
 RJB  plan-2  C18  0.020
 RJB  plan-2  C19  0.020
 RJB  plan-2  C20  0.020
 RJB  plan-2  C14  0.020
 RJB  plan-2  C16  0.020
 RJB  plan-2  H12  0.020
 RJB  plan-2  H14  0.020
 RJB  plan-2  H15  0.020
 RJB  plan-2  H13  0.020
 RJB  plan-3  O3   0.020
 RJB  plan-3  C4   0.020
 RJB  plan-3  C5   0.020
 RJB  plan-3  C3   0.020
 RJB  plan-3  N1   0.020
 RJB  plan-3  H3   0.020
 RJB  plan-4  O2   0.020
 RJB  plan-4  O1   0.020
 RJB  plan-4  C2   0.020
 RJB  plan-4  C1   0.020

