# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:28:55 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: ethyl 2-azanyl-1,3-benzothiazole-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1ccc2nc(N)sc2c1
#
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
 2BS  2BS  'ethyl 2-azanyl-1,3-benzothiazole-6-carboxylate'  ligand  25  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BS
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
 2BS  C1    C  C     0   0.603  -2.3893  -0.7245  -0.0041
 2BS  S1    S  S2    0   0.180   2.8551  -1.2768   0.0030
 2BS  C2    C  CH2   0  -0.179  -4.7129  -0.2814   0.0210
 2BS  N2    N  N     0  -0.460   2.8580   1.3281  -0.0361
 2BS  O2    O  O2    0  -0.461  -3.3535   0.1815   0.0109
 2BS  C3    C  CH3   0  -0.689  -5.6143   0.9273   0.0643
 2BS  C4    C  CR6   0  -0.117  -1.0364  -0.1253  -0.0154
 2BS  C5    C  CR16  0  -0.288   0.0559  -0.9923  -0.0050
 2BS  C6    C  CR56  0  -0.223   1.3232  -0.4514  -0.0133
 2BS  C7    C  CR5   0   0.297   3.6468   0.2972  -0.0162
 2BS  C8    C  CR56  0   0.364   1.5497   0.9388  -0.0341
 2BS  C9    C  CR16  0  -0.312   0.4468   1.7931  -0.0467
 2BS  O01   O  O     0  -0.459  -2.5954  -1.9169  -0.0072
 2BS  N02   N  NH2   0  -0.814   4.9791   0.3639  -0.0394
 2BS  C10   C  CR16  0  -0.266  -0.8276   1.2606  -0.0360
 2BS  H2    H  HCH2  0   0.236  -4.9024  -0.8776  -0.8737
 2BS  H2A   H  HCH2  0   0.236  -4.8750  -0.9217   0.8902
 2BS  H3    H  HCH3  0   0.237  -5.4488   1.5226   0.9621
 2BS  H3A   H  HCH3  0   0.237  -5.4758   1.5655  -0.8083
 2BS  H3B   H  HCH3  0   0.240  -6.6520   0.5948   0.0715
 2BS  H5    H  HCR6  0   0.275  -0.0919  -2.0638   0.0110
 2BS  H9    H  HCR6  0   0.265   0.5956   2.8646  -0.0633
 2BS  HN02  H  HNH2  0   0.419   5.5464  -0.4442   0.1497
 2BS  HN0A  H  HNH2  0   0.415   5.4146   1.2625   0.0916
 2BS  H10   H  HCR6  0   0.263  -1.6704   1.9372  -0.0450

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
 2BS  C1   O2    single    1.323  0.020  1.323
 2BS  C1   C4    single    1.480  0.020  1.480
 2BS  C1   O01   double    1.210  0.020  1.210
 2BS  S1   C6    aromatic  1.740  0.020  1.740
 2BS  S1   C7    aromatic  1.762  0.020  1.762
 2BS  C2   O2    single    1.436  0.020  1.436
 2BS  C2   C3    single    1.508  0.020  1.508
 2BS  N2   C7    aromatic  1.298  0.020  1.298
 2BS  N2   C8    aromatic  1.365  0.020  1.365
 2BS  C4   C5    aromatic  1.395  0.020  1.395
 2BS  C4   C10   aromatic  1.402  0.020  1.402
 2BS  C5   C6    aromatic  1.378  0.020  1.378
 2BS  C6   C8    aromatic  1.409  0.020  1.409
 2BS  C7   N02   single    1.334  0.020  1.334
 2BS  C8   C9    aromatic  1.395  0.020  1.395
 2BS  C9   C10   aromatic  1.381  0.020  1.381
 2BS  C2   H2    single    0.970  0.020  1.090
 2BS  C2   H2A   single    0.970  0.020  1.090
 2BS  C3   H3    single    0.970  0.020  1.090
 2BS  C3   H3A   single    0.970  0.020  1.090
 2BS  C3   H3B   single    0.970  0.020  1.090
 2BS  C5   H5    single    0.930  0.020  1.080
 2BS  C9   H9    single    0.930  0.020  1.080
 2BS  N02  HN02  single    0.890  0.020  1.040
 2BS  N02  HN0A  single    0.890  0.020  1.040
 2BS  C10  H10   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
 2BS  O01   C1   C4    123.69  3.000
 2BS  O01   C1   O2    123.41  3.000
 2BS  C4    C1   O2    112.90  3.000
 2BS  C7    S1   C6     88.38  3.000
 2BS  H2A   C2   H2    107.84  3.000
 2BS  H2A   C2   C3    111.00  3.000
 2BS  H2    C2   C3    110.94  3.000
 2BS  H2A   C2   O2    109.59  3.000
 2BS  H2    C2   O2    109.55  3.000
 2BS  C3    C2   O2    107.91  3.000
 2BS  C8    N2   C7    110.85  3.000
 2BS  C2    O2   C1    117.98  3.000
 2BS  H3B   C3   H3A   107.76  3.000
 2BS  H3B   C3   H3    107.81  3.000
 2BS  H3A   C3   H3    108.68  3.000
 2BS  H3B   C3   C2    108.96  3.000
 2BS  H3A   C3   C2    111.73  3.000
 2BS  H3    C3   C2    111.75  3.000
 2BS  C10   C4   C5    119.88  3.000
 2BS  C10   C4   C1    122.46  3.000
 2BS  C5    C4   C1    117.66  3.000
 2BS  H5    C5   C6    120.97  3.000
 2BS  H5    C5   C4    120.59  3.000
 2BS  C6    C5   C4    118.44  3.000
 2BS  C8    C6   C5    122.37  3.000
 2BS  C8    C6   S1    109.07  3.000
 2BS  C5    C6   S1    128.56  3.000
 2BS  N02   C7   N2    124.52  3.000
 2BS  N02   C7   S1    119.58  3.000
 2BS  N2    C7   S1    115.88  3.000
 2BS  C9    C8   C6    118.51  3.000
 2BS  C9    C8   N2    125.66  3.000
 2BS  C6    C8   N2    115.83  3.000
 2BS  H9    C9   C10   120.59  3.000
 2BS  H9    C9   C8    119.86  3.000
 2BS  C10   C9   C8    119.55  3.000
 2BS  HN0A  N02  HN02  116.66  3.000
 2BS  HN0A  N02  C7    118.31  3.000
 2BS  HN02  N02  C7    121.33  3.000
 2BS  H10   C10  C9    118.55  3.000
 2BS  H10   C10  C4    120.19  3.000
 2BS  C9    C10  C4    121.25  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
 2BS  CONST_01  C4    C5   C6   S1  180.00   0.0  0
 2BS  CONST_02  N2    C8   C6   S1    0.00   0.0  0
 2BS  CONST_03  C9    C8   C6   S1  180.00   0.0  0
 2BS  CONST_04  C8    N2   C7   S1    0.00   0.0  0
 2BS  CONST_05  C6    S1   C7   N2    0.00   0.0  0
 2BS  CONST_06  C5    C6   C8   N2  180.00   0.0  0
 2BS  CONST_07  C10   C9   C8   N2  180.00   0.0  0
 2BS  CONST_08  C8    C6   C5   C4    0.00   0.0  0
 2BS  CONST_09  C8    C9   C10  C4    0.00   0.0  0
 2BS  CONST_10  C9    C10  C4   C5    0.00   0.0  0
 2BS  CONST_11  C7    S1   C6   C5  180.00   0.0  0
 2BS  CONST_12  C9    C8   C6   C5    0.00   0.0  0
 2BS  CONST_13  C10   C4   C5   C6    0.00   0.0  0
 2BS  CONST_14  C7    N2   C8   C6    0.00   0.0  0
 2BS  CONST_15  C10   C9   C8   C6    0.00   0.0  0
 2BS  CONST_16  C8    C6   S1   C7    0.00   0.0  0
 2BS  CONST_17  C9    C8   N2   C7  180.00   0.0  0
 2BS  CONST_18  C6    C5   C4   C1  180.00   0.0  0
 2BS  CONST_19  C9    C10  C4   C1  180.00   0.0  0
 2BS  CONST_20  N02   C7   S1   C6  180.00   0.0  0
 2BS  CONST_21  N02   C7   N2   C8  180.00   0.0  0
 2BS  CONST_22  H5    C5   C6   S1    0.00   0.0  0
 2BS  CONST_23  H9    C9   C8   N2    0.00   0.0  0
 2BS  CONST_24  H10   C10  C4   C5  180.00   0.0  0
 2BS  CONST_25  HN02  N02  C7   S1    0.00   0.0  0
 2BS  CONST_26  HN0A  N02  C7   S1  180.00   0.0  0
 2BS  Var_01    C5    C4   C1   O2  178.77  30.0  2
 2BS  Var_02    C4    C1   O2   C2  179.91  30.0  1
 2BS  Var_03    C3    C2   O2   C1  178.92  30.0  1
 2BS  Var_04    H3    C3   C2   O2  -61.03  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
 2BS  plan-1  C1    0.020
 2BS  plan-1  S1    0.020
 2BS  plan-1  N2    0.020
 2BS  plan-1  C4    0.020
 2BS  plan-1  C5    0.020
 2BS  plan-1  C6    0.020
 2BS  plan-1  C7    0.020
 2BS  plan-1  C8    0.020
 2BS  plan-1  C9    0.020
 2BS  plan-1  N02   0.020
 2BS  plan-1  C10   0.020
 2BS  plan-1  H5    0.020
 2BS  plan-1  H9    0.020
 2BS  plan-1  H10   0.020
 2BS  plan-2  C7    0.020
 2BS  plan-2  N02   0.020
 2BS  plan-2  HN02  0.020
 2BS  plan-2  HN0A  0.020
 2BS  plan-3  C1    0.020
 2BS  plan-3  O2    0.020
 2BS  plan-3  C4    0.020
 2BS  plan-3  O01   0.020

