# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:12:10 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5,6-dimethoxy-2-methyl-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(C)nc2cc1OC
#
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
 X0W  X0W  5,6-dimethoxy-2-methyl-1,3-benzothiazole  ligand  25  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X0W
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
 X0W  N     N  N     0  -0.403   2.0851  -1.3499   0.0261
 X0W  C1    C  CR56  0  -0.252   0.8361   0.6264  -0.0073
 X0W  O1    O  O2    0  -0.461  -2.7619   1.2418  -0.0279
 X0W  C2    C  CR16  0  -0.415  -0.3519   1.3575  -0.0220
 X0W  O2    O  O2    0  -0.463  -2.7835  -1.3115   0.0066
 X0W  C3    C  CR6   0   0.316  -1.5478   0.6667  -0.0164
 X0W  C4    C  CH3   0  -0.440  -2.8318   2.6532  -0.0534
 X0W  C5    C  CR6   0   0.318  -1.5587  -0.7572   0.0030
 X0W  C6    C  CH3   0  -0.439  -2.8744  -2.7213   0.0393
 X0W  C7    C  CR16  0  -0.461  -0.3750  -1.4631   0.0167
 X0W  C8    C  CR56  0   0.355   0.8398  -0.7661   0.0120
 X0W  C9    C  CR5   0   0.049   3.0208  -0.4676   0.0185
 X0W  C10   C  CH3   0  -0.729   4.4763  -0.7704   0.0293
 X0W  S     S  S2    0   0.198   2.4701   1.1951  -0.0073
 X0W  H2    H  HCR6  0   0.296  -0.3247   2.4379  -0.0361
 X0W  H41C  H  HCH3  0   0.263  -3.8881   2.9091  -0.0657
 X0W  H42C  H  HCH3  0   0.230  -2.3709   3.1009   0.8314
 X0W  H43C  H  HCH3  0   0.230  -2.3575   3.0688  -0.9465
 X0W  H61C  H  HCH3  0   0.263  -3.9345  -2.9617   0.0489
 X0W  H62C  H  HCH3  0   0.229  -2.4168  -3.1811  -0.8410
 X0W  H63C  H  HCH3  0   0.229  -2.4093  -3.1395   0.9362
 X0W  H7    H  HCR6  0   0.287  -0.3554  -2.5441   0.0309
 X0W  H101  H  HCH3  0   0.267   4.9665  -0.3792  -0.8629
 X0W  H102  H  HCH3  0   0.266   4.9653  -0.3219   0.8947
 X0W  H103  H  HCH3  0   0.267   4.6248  -1.8473   0.0644

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
 X0W  N    C8    aromatic  1.375  0.020  1.375
 X0W  N    C9    aromatic  1.286  0.020  1.286
 X0W  C1   C2    aromatic  1.395  0.020  1.395
 X0W  C1   C8    aromatic  1.393  0.020  1.393
 X0W  C1   S     aromatic  1.730  0.020  1.730
 X0W  O1   C3    single    1.344  0.020  1.344
 X0W  O1   C4    single    1.413  0.020  1.413
 X0W  C2   C3    aromatic  1.381  0.020  1.381
 X0W  O2   C5    single    1.344  0.020  1.344
 X0W  O2   C6    single    1.413  0.020  1.413
 X0W  C3   C5    aromatic  1.424  0.020  1.424
 X0W  C5   C7    aromatic  1.378  0.020  1.378
 X0W  C7   C8    aromatic  1.401  0.020  1.401
 X0W  C9   C10   single    1.487  0.020  1.487
 X0W  C9   S     aromatic  1.752  0.020  1.752
 X0W  C2   H2    single    0.930  0.020  1.080
 X0W  C4   H41C  single    0.970  0.020  1.090
 X0W  C4   H42C  single    0.970  0.020  1.090
 X0W  C4   H43C  single    0.970  0.020  1.090
 X0W  C6   H61C  single    0.970  0.020  1.090
 X0W  C6   H62C  single    0.970  0.020  1.090
 X0W  C6   H63C  single    0.970  0.020  1.090
 X0W  C7   H7    single    0.930  0.020  1.080
 X0W  C10  H101  single    0.970  0.020  1.090
 X0W  C10  H102  single    0.970  0.020  1.090
 X0W  C10  H103  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
 X0W  C9    N    C8    111.56  3.000
 X0W  S     C1   C8    109.04  3.000
 X0W  S     C1   C2    129.20  3.000
 X0W  C8    C1   C2    121.76  3.000
 X0W  C4    O1   C3    118.18  3.000
 X0W  H2    C2   C3    121.45  3.000
 X0W  H2    C2   C1    120.17  3.000
 X0W  C3    C2   C1    118.38  3.000
 X0W  C6    O2   C5    118.04  3.000
 X0W  C5    C3   C2    120.45  3.000
 X0W  C5    C3   O1    114.91  3.000
 X0W  C2    C3   O1    124.64  3.000
 X0W  H43C  C4   H42C  108.81  3.000
 X0W  H43C  C4   H41C  108.84  3.000
 X0W  H42C  C4   H41C  108.81  3.000
 X0W  H43C  C4   O1    111.89  3.000
 X0W  H42C  C4   O1    111.93  3.000
 X0W  H41C  C4   O1    106.46  3.000
 X0W  C7    C5   C3    120.37  3.000
 X0W  C7    C5   O2    124.83  3.000
 X0W  C3    C5   O2    114.79  3.000
 X0W  H63C  C6   H62C  108.75  3.000
 X0W  H63C  C6   H61C  108.84  3.000
 X0W  H62C  C6   H61C  108.79  3.000
 X0W  H63C  C6   O2    111.91  3.000
 X0W  H62C  C6   O2    111.96  3.000
 X0W  H61C  C6   O2    106.48  3.000
 X0W  H7    C7   C8    118.81  3.000
 X0W  H7    C7   C5    121.85  3.000
 X0W  C8    C7   C5    119.34  3.000
 X0W  C7    C8   C1    119.69  3.000
 X0W  C7    C8   N     125.04  3.000
 X0W  C1    C8   N     115.27  3.000
 X0W  S     C9   C10   120.08  3.000
 X0W  S     C9   N     115.00  3.000
 X0W  C10   C9   N     124.92  3.000
 X0W  H103  C10  H102  108.69  3.000
 X0W  H103  C10  H101  108.67  3.000
 X0W  H102  C10  H101  107.47  3.000
 X0W  H103  C10  C9    109.60  3.000
 X0W  H102  C10  C9    111.16  3.000
 X0W  H101  C10  C9    111.16  3.000
 X0W  C9    S    C1     89.13  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
 X0W  CONST_01  C2    C1   C8  N    180.00   0.0  0
 X0W  CONST_02  S     C1   C8  N      0.00   0.0  0
 X0W  CONST_03  C5    C7   C8  N    180.00   0.0  0
 X0W  CONST_04  C1    S    C9  N      0.00   0.0  0
 X0W  CONST_05  C5    C3   C2  C1     0.00   0.0  0
 X0W  CONST_06  C9    N    C8  C1     0.00   0.0  0
 X0W  CONST_07  C5    C7   C8  C1     0.00   0.0  0
 X0W  CONST_08  C7    C8   C1  C2     0.00   0.0  0
 X0W  CONST_09  C9    S    C1  C2   180.00   0.0  0
 X0W  CONST_10  C7    C5   C3  C2     0.00   0.0  0
 X0W  CONST_11  C8    C1   C2  C3     0.00   0.0  0
 X0W  CONST_12  S     C1   C2  C3   180.00   0.0  0
 X0W  CONST_13  C8    C7   C5  C3     0.00   0.0  0
 X0W  CONST_14  C9    N    C8  C7   180.00   0.0  0
 X0W  CONST_15  S     C1   C8  C7   180.00   0.0  0
 X0W  CONST_16  S     C9   N   C8     0.00   0.0  0
 X0W  CONST_17  C9    S    C1  C8     0.00   0.0  0
 X0W  CONST_18  O1    C3   C2  C1   180.00   0.0  0
 X0W  CONST_19  C10   C9   S   C1   180.00   0.0  0
 X0W  CONST_20  C7    C5   C3  O1   180.00   0.0  0
 X0W  CONST_21  O2    C5   C3  C2   180.00   0.0  0
 X0W  CONST_22  C8    C7   C5  O2   180.00   0.0  0
 X0W  CONST_23  C10   C9   N   C8   180.00   0.0  0
 X0W  CONST_24  H7    C7   C8  N      0.00   0.0  0
 X0W  CONST_25  H2    C2   C3  C5   180.00   0.0  0
 X0W  Var_01    C5    C3   O1  C4  -179.73  30.0  2
 X0W  Var_02    C7    C5   O2  C6     0.62  30.0  2
 X0W  Var_03    H101  C10  C9  N    119.04  30.0  2
 X0W  Var_04    H41C  C4   O1  C3   179.64  30.0  3
 X0W  Var_05    H61C  C6   O2  C5   179.33  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
 X0W  plan-1  N    0.020
 X0W  plan-1  C1   0.020
 X0W  plan-1  O1   0.020
 X0W  plan-1  C2   0.020
 X0W  plan-1  O2   0.020
 X0W  plan-1  C3   0.020
 X0W  plan-1  C5   0.020
 X0W  plan-1  C7   0.020
 X0W  plan-1  C8   0.020
 X0W  plan-1  C9   0.020
 X0W  plan-1  C10  0.020
 X0W  plan-1  S    0.020
 X0W  plan-1  H2   0.020
 X0W  plan-1  H7   0.020

