# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 22:40:29 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
#
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
 I8N  I8N  "6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole"
  ligand  45  24  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I8N
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
 I8N  N    N  N     0  -0.385  13.2661  -17.7889  18.7317
 I8N  C    C  CH3   0  -0.720  17.5397  -14.1424  17.9552
 I8N  O    O  O2    0  -0.462  13.4129  -23.3301  17.5861
 I8N  C1   C  CR6   0   0.086  16.4079  -15.1021  18.1786
 I8N  C10  C  CR6   0   0.154  12.3614  -20.0444  16.3353
 I8N  C11  C  CR16  0  -0.470  12.2789  -21.2822  16.9613
 I8N  C12  C  CR6   0   0.342  13.3963  -22.1132  17.0134
 I8N  C13  C  CH3   0  -0.436  12.2274  -23.8057  18.1893
 I8N  C14  C  CR6   0   0.159  14.6067  -21.6933  16.4538
 I8N  C15  C  CH3   0  -0.407  15.8727  -23.3715  15.4388
 I8N  C16  C  CR6   0   0.343  14.6823  -20.4494  15.8220
 I8N  C17  C  CH3   0  -0.436  16.0290  -18.8662  14.6858
 I8N  C18  C  CR16  0  -0.462  13.5562  -19.6311  15.7588
 I8N  C2   C  CR16  0  -0.289  16.5088  -16.0841  19.1799
 I8N  C3   C  CR16  0  -0.300  15.4998  -16.9951  19.4134
 I8N  C4   C  CR16  0  -0.334  15.2614  -15.0426  17.4011
 I8N  C5   C  CR56  0  -0.209  14.2446  -15.9630  17.6329
 I8N  C6   C  CR56  0   0.319  14.3460  -16.9426  18.6303
 I8N  C7   C  CR5   0   0.065  12.3614  -17.5043  17.8656
 I8N  C8   C  CH2   0  -0.510  11.1148  -18.2883  17.6483
 I8N  C9   C  CH2   0  -0.526  11.1767  -19.1191  16.3519
 I8N  O1   O  O2    0  -0.479  15.7085  -22.4871  16.5377
 I8N  O2   O  O2    0  -0.463  15.8846  -20.1241  15.3131
 I8N  S    S  S2    0   0.198  12.7245  -16.1402  16.8260
 I8N  H    H  HCH3  0   0.246  17.7968  -13.6130  18.8737
 I8N  H1   H  HCH3  0   0.247  18.4390  -14.6658  17.6261
 I8N  H2   H  HCH3  0   0.246  17.2930  -13.3987  17.1987
 I8N  H8   H  HCR6  0   0.271  11.3379  -21.5859  17.4017
 I8N  H10  H  HCH3  0   0.259  12.4589  -24.7899  18.5892
 I8N  H11  H  HCH3  0   0.227  11.8976  -23.1627  19.0096
 I8N  H9   H  HCH3  0   0.227  11.4110  -23.9024  17.4688
 I8N  H14  H  HCH3  0   0.234  16.7874  -23.9359  15.6132
 I8N  H13  H  HCH3  0   0.218  15.0402  -24.0747  15.3543
 I8N  H12  H  HCH3  0   0.219  15.9708  -22.8318  14.4937
 I8N  H17  H  HCH3  0   0.259  17.0654  -18.7998  14.3637
 I8N  H16  H  HCH3  0   0.227  15.3824  -18.7678  13.8101
 I8N  H15  H  HCH3  0   0.226  15.8194  -18.0408  15.3722
 I8N  H18  H  HCR6  0   0.272  13.5995  -18.6656  15.2721
 I8N  H3   H  HCR6  0   0.251  17.4078  -16.1246  19.7833
 I8N  H4   H  HCR6  0   0.260  15.5948  -17.7454  20.1879
 I8N  H5   H  HCR6  0   0.264  15.1647  -14.2947  16.6239
 I8N  H6   H  HCH2  0   0.274  10.2501  -17.6224  17.6058
 I8N  H19  H  HCH2  0   0.270  10.9806  -18.9497  18.5049
 I8N  H7   H  HCH2  0   0.257  11.2071  -18.4494  15.4899
 I8N  H20  H  HCH2  0   0.265  10.2481  -19.6874  16.2758

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
 I8N  C17  O2   single    1.413  0.020  1.413
 I8N  O2   C16  single    1.345  0.020  1.345
 I8N  C16  C18  aromatic  1.394  0.020  1.394
 I8N  C16  C14  aromatic  1.397  0.020  1.397
 I8N  C18  C10  aromatic  1.389  0.020  1.389
 I8N  C15  O1   single    1.420  0.020  1.420
 I8N  O1   C14  single    1.361  0.020  1.361
 I8N  C14  C12  aromatic  1.398  0.020  1.398
 I8N  C10  C9   single    1.503  0.020  1.503
 I8N  C10  C11  aromatic  1.390  0.020  1.390
 I8N  C9   C8   single    1.541  0.020  1.541
 I8N  C12  C11  aromatic  1.393  0.020  1.393
 I8N  C12  O    single    1.345  0.020  1.345
 I8N  C8   C7   single    1.489  0.020  1.489
 I8N  S    C7   aromatic  1.753  0.020  1.753
 I8N  S    C5   aromatic  1.730  0.020  1.730
 I8N  O    C13  single    1.413  0.020  1.413
 I8N  C7   N    aromatic  1.284  0.020  1.284
 I8N  C5   C4   aromatic  1.391  0.020  1.391
 I8N  C5   C6   aromatic  1.402  0.020  1.402
 I8N  N    C6   aromatic  1.376  0.020  1.376
 I8N  C4   C1   aromatic  1.387  0.020  1.387
 I8N  C6   C3   aromatic  1.395  0.020  1.395
 I8N  C1   C    single    1.501  0.020  1.501
 I8N  C1   C2   aromatic  1.406  0.020  1.406
 I8N  C3   C2   aromatic  1.379  0.020  1.379
 I8N  C    H    single    0.970  0.020  1.090
 I8N  C    H1   single    0.970  0.020  1.090
 I8N  C    H2   single    0.970  0.020  1.090
 I8N  C11  H8   single    0.930  0.020  1.080
 I8N  C13  H10  single    0.970  0.020  1.090
 I8N  C13  H11  single    0.970  0.020  1.090
 I8N  C13  H9   single    0.970  0.020  1.090
 I8N  C15  H14  single    0.970  0.020  1.090
 I8N  C15  H13  single    0.970  0.020  1.090
 I8N  C15  H12  single    0.970  0.020  1.090
 I8N  C17  H17  single    0.970  0.020  1.090
 I8N  C17  H16  single    0.970  0.020  1.090
 I8N  C17  H15  single    0.970  0.020  1.090
 I8N  C18  H18  single    0.930  0.020  1.080
 I8N  C2   H3   single    0.930  0.020  1.080
 I8N  C3   H4   single    0.930  0.020  1.080
 I8N  C4   H5   single    0.930  0.020  1.080
 I8N  C8   H6   single    0.970  0.020  1.090
 I8N  C8   H19  single    0.970  0.020  1.090
 I8N  C9   H7   single    0.970  0.020  1.090
 I8N  C9   H20  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
 I8N  C7   N    C6   111.52  3.000
 I8N  H2   C    H1   107.74  3.000
 I8N  H2   C    H    107.87  3.000
 I8N  H1   C    H    107.00  3.000
 I8N  H2   C    C1   111.67  3.000
 I8N  H1   C    C1   111.08  3.000
 I8N  H    C    C1   111.27  3.000
 I8N  C13  O    C12  118.43  3.000
 I8N  C4   C1   C2   119.25  3.000
 I8N  C2   C1   C    119.90  3.000
 I8N  C4   C1   C    120.85  3.000
 I8N  C9   C10  C18  119.94  3.000
 I8N  C9   C10  C11  119.77  3.000
 I8N  C18  C10  C11  120.20  3.000
 I8N  H8   C11  C12  120.97  3.000
 I8N  H8   C11  C10  119.00  3.000
 I8N  C12  C11  C10  120.03  3.000
 I8N  C14  C12  C11  120.01  3.000
 I8N  C11  C12  O    124.42  3.000
 I8N  C14  C12  O    115.56  3.000
 I8N  H9   C13  H11  108.74  3.000
 I8N  H9   C13  H10  108.74  3.000
 I8N  H11  C13  H10  108.70  3.000
 I8N  H9   C13  O    112.03  3.000
 I8N  H11  C13  O    112.06  3.000
 I8N  H10  C13  O    106.45  3.000
 I8N  O1   C14  C16  120.23  3.000
 I8N  O1   C14  C12  120.08  3.000
 I8N  C16  C14  C12  119.69  3.000
 I8N  H12  C15  H13  108.62  3.000
 I8N  H12  C15  H14  108.61  3.000
 I8N  H13  C15  H14  108.59  3.000
 I8N  H12  C15  O1   111.84  3.000
 I8N  H13  C15  O1   111.86  3.000
 I8N  H14  C15  O1   107.22  3.000
 I8N  O2   C16  C18  124.26  3.000
 I8N  C18  C16  C14  119.97  3.000
 I8N  O2   C16  C14  115.76  3.000
 I8N  H15  C17  H16  108.76  3.000
 I8N  H15  C17  H17  108.81  3.000
 I8N  H16  C17  H17  108.73  3.000
 I8N  H15  C17  O2   111.94  3.000
 I8N  H16  C17  O2   112.04  3.000
 I8N  H17  C17  O2   106.45  3.000
 I8N  H18  C18  C16  120.80  3.000
 I8N  H18  C18  C10  119.11  3.000
 I8N  C16  C18  C10  120.09  3.000
 I8N  H3   C2   C3   119.21  3.000
 I8N  H3   C2   C1   118.83  3.000
 I8N  C3   C2   C1   121.96  3.000
 I8N  H4   C3   C6   120.01  3.000
 I8N  H4   C3   C2   120.97  3.000
 I8N  C6   C3   C2   119.01  3.000
 I8N  H5   C4   C5   120.75  3.000
 I8N  H5   C4   C1   120.39  3.000
 I8N  C5   C4   C1   118.86  3.000
 I8N  S    C5   C6   108.90  3.000
 I8N  C6   C5   C4   121.88  3.000
 I8N  S    C5   C4   129.22  3.000
 I8N  C5   C6   C3   119.04  3.000
 I8N  C3   C6   N    125.77  3.000
 I8N  C5   C6   N    115.19  3.000
 I8N  S    C7   C8   119.78  3.000
 I8N  S    C7   N    115.24  3.000
 I8N  C8   C7   N    124.87  3.000
 I8N  H19  C8   H6   107.63  3.000
 I8N  H19  C8   C9   109.80  3.000
 I8N  H6   C8   C9   109.14  3.000
 I8N  H19  C8   C7   107.93  3.000
 I8N  H6   C8   C7   110.34  3.000
 I8N  C9   C8   C7   111.90  3.000
 I8N  H20  C9   H7   106.74  3.000
 I8N  H20  C9   C8   107.76  3.000
 I8N  H7   C9   C8   109.54  3.000
 I8N  H20  C9   C10  110.44  3.000
 I8N  H7   C9   C10  110.30  3.000
 I8N  C8   C9   C10  111.89  3.000
 I8N  C15  O1   C14  114.16  3.000
 I8N  C17  O2   C16  118.33  3.000
 I8N  C7   S    C5    89.14  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
 I8N  CONST_01  C5   S    C7   N       0.00   0.0  0
 I8N  CONST_02  S    C5   C6   N       0.00   0.0  0
 I8N  CONST_03  C4   C5   C6   N     180.00   0.0  0
 I8N  CONST_04  C2   C3   C6   N     180.00   0.0  0
 I8N  CONST_05  S    C5   C4   C1    180.00   0.0  0
 I8N  CONST_06  C6   C5   C4   C1      0.00   0.0  0
 I8N  CONST_07  C6   C3   C2   C1      0.00   0.0  0
 I8N  CONST_08  C14  C16  C18  C10     0.00   0.0  0
 I8N  CONST_09  C14  C12  C11  C10     0.00   0.0  0
 I8N  CONST_10  C16  C18  C10  C11     0.00   0.0  0
 I8N  CONST_11  C16  C14  C12  C11     0.00   0.0  0
 I8N  CONST_12  C18  C16  C14  C12     0.00   0.0  0
 I8N  CONST_13  C18  C10  C11  C12     0.00   0.0  0
 I8N  CONST_14  C5   C4   C1   C2      0.00   0.0  0
 I8N  CONST_15  C5   C6   C3   C2      0.00   0.0  0
 I8N  CONST_16  S    C5   C6   C3    180.00   0.0  0
 I8N  CONST_17  C4   C5   C6   C3      0.00   0.0  0
 I8N  CONST_18  C7   N    C6   C3    180.00   0.0  0
 I8N  CONST_19  C4   C1   C2   C3      0.00   0.0  0
 I8N  CONST_20  C7   S    C5   C4    180.00   0.0  0
 I8N  CONST_21  C7   N    C6   C5      0.00   0.0  0
 I8N  CONST_22  C7   S    C5   C6      0.00   0.0  0
 I8N  CONST_23  S    C7   N    C6      0.00   0.0  0
 I8N  CONST_24  C5   C4   C1   C     180.00   0.0  0
 I8N  CONST_25  C3   C2   C1   C     180.00   0.0  0
 I8N  CONST_26  C16  C14  C12  O     180.00   0.0  0
 I8N  CONST_27  C10  C11  C12  O     180.00   0.0  0
 I8N  CONST_28  O2   C16  C18  C10   180.00   0.0  0
 I8N  CONST_29  O1   C14  C12  C11   180.00   0.0  0
 I8N  CONST_30  O2   C16  C14  C12   180.00   0.0  0
 I8N  CONST_31  C9   C10  C11  C12   180.00   0.0  0
 I8N  CONST_32  C9   C10  C18  C16   180.00   0.0  0
 I8N  CONST_33  O1   C14  C16  C18   180.00   0.0  0
 I8N  CONST_34  C8   C7   S    C5    180.00   0.0  0
 I8N  CONST_35  C8   C7   N    C6    180.00   0.0  0
 I8N  CONST_36  H4   C3   C6   N       0.00   0.0  0
 I8N  CONST_37  H4   C3   C2   C1    180.00   0.0  0
 I8N  CONST_38  H18  C18  C10  C11   180.00   0.0  0
 I8N  CONST_39  H18  C18  C16  C14   180.00   0.0  0
 I8N  CONST_40  H8   C11  C12  C14   180.00   0.0  0
 I8N  CONST_41  H8   C11  C10  C18   180.00   0.0  0
 I8N  CONST_42  H5   C4   C1   C2    180.00   0.0  0
 I8N  CONST_43  H3   C2   C1   C4    180.00   0.0  0
 I8N  CONST_44  H4   C3   C6   C5    180.00   0.0  0
 I8N  CONST_45  H5   C4   C5   C6    180.00   0.0  0
 I8N  CONST_46  H3   C2   C3   C6    180.00   0.0  0
 I8N  CONST_47  H5   C4   C5   S       0.00   0.0  0
 I8N  Var_01    C9   C8   C7   N    -105.72  30.0  2
 I8N  Var_02    C7   C8   C9   C10    56.65  30.0  3
 I8N  Var_03    C8   C9   C10  C11    83.85  30.0  2
 I8N  Var_04    C13  O    C12  C11    -0.57  30.0  2
 I8N  Var_05    C15  O1   C14  C12    91.28  30.0  2
 I8N  Var_06    C14  C12  O    C13   179.01  30.0  1
 I8N  Var_07    C17  O2   C16  C14  -178.75  30.0  1
 I8N  Var_08    C16  C14  O1   C15   -89.43  30.0  2
 I8N  Var_09    C18  C16  O2   C17     0.79  30.0  2
 I8N  Var_10    C8   C9   C10  C18   -92.65  30.0  2
 I8N  Var_11    S    C7   C8   C9     70.18  30.0  2
 I8N  Var_12    H6   C8   C7   N     132.55  30.0  2
 I8N  Var_13    H19  C8   C7   N      15.20  30.0  2
 I8N  Var_14    H7   C9   C10  C11  -153.94  30.0  2
 I8N  Var_15    H20  C9   C10  C11   -36.19  30.0  2
 I8N  Var_16    H7   C9   C10  C18    29.56  30.0  2
 I8N  Var_17    H20  C9   C10  C18   147.31  30.0  2
 I8N  Var_18    H    C    C1   C2    -55.42  30.0  2
 I8N  Var_19    H1   C    C1   C2     63.68  30.0  2
 I8N  Var_20    H2   C    C1   C2   -176.02  30.0  2
 I8N  Var_21    H    C    C1   C4    125.11  30.0  2
 I8N  Var_22    H1   C    C1   C4   -115.79  30.0  2
 I8N  Var_23    H2   C    C1   C4      4.51  30.0  2
 I8N  Var_24    H6   C8   C7   S     -51.55  30.0  2
 I8N  Var_25    H19  C8   C7   S    -168.90  30.0  2
 I8N  Var_26    H6   C8   C9   C10   179.07  30.0  3
 I8N  Var_27    H19  C8   C9   C10   -63.17  30.0  3
 I8N  Var_28    H10  C13  O    C12  -179.71  30.0  3
 I8N  Var_29    H11  C13  O    C12   -61.00  30.0  3
 I8N  Var_30    H9   C13  O    C12    61.55  30.0  3
 I8N  Var_31    H14  C15  O1   C14   179.14  30.0  3
 I8N  Var_32    H13  C15  O1   C14   -61.92  30.0  3
 I8N  Var_33    H12  C15  O1   C14    60.18  30.0  3
 I8N  Var_34    H17  C17  O2   C16   179.17  30.0  3
 I8N  Var_35    H16  C17  O2   C16   -62.09  30.0  3
 I8N  Var_36    H15  C17  O2   C16    60.39  30.0  3
 I8N  Var_37    H7   C9   C8   C7    -65.98  30.0  1
 I8N  Var_38    H20  C9   C8   C7    178.25  30.0  1

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
 I8N  plan-1  O    0.020
 I8N  plan-1  C10  0.020
 I8N  plan-1  C11  0.020
 I8N  plan-1  C12  0.020
 I8N  plan-1  C14  0.020
 I8N  plan-1  C16  0.020
 I8N  plan-1  C18  0.020
 I8N  plan-1  C9   0.020
 I8N  plan-1  O1   0.020
 I8N  plan-1  O2   0.020
 I8N  plan-1  H8   0.020
 I8N  plan-1  H18  0.020
 I8N  plan-2  N    0.020
 I8N  plan-2  C    0.020
 I8N  plan-2  C1   0.020
 I8N  plan-2  C2   0.020
 I8N  plan-2  C3   0.020
 I8N  plan-2  C4   0.020
 I8N  plan-2  C5   0.020
 I8N  plan-2  C6   0.020
 I8N  plan-2  C7   0.020
 I8N  plan-2  C8   0.020
 I8N  plan-2  S    0.020
 I8N  plan-2  H3   0.020
 I8N  plan-2  H4   0.020
 I8N  plan-2  H5   0.020

