# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:38:21 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc2nc(N)sc2cc1C
#
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
 IQ5  IQ5  N-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide  ligand  26  15  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IQ5
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
 IQ5  C4    C  CH3   0  -0.745  -1.9073   2.6794   0.1202
 IQ5  C3    C  CR6   0   0.046  -0.9076   1.5624   0.0339
 IQ5  C2    C  CR16  0  -0.338   0.4496   1.8243   0.1745
 IQ5  C1    C  CR56  0  -0.237   1.3561   0.7808   0.1102
 IQ5  S     S  S2    0   0.162   3.0893   0.8223   0.2606
 IQ5  C13   C  CR5   0   0.278   3.1035  -0.9240   0.0096
 IQ5  N14   N  NH2   0  -0.819   4.2713  -1.5848   0.0558
 IQ5  N12   N  N     0  -0.463   1.9484  -1.4776  -0.1623
 IQ5  C11   C  CR56  0   0.356   0.9444  -0.5412  -0.1077
 IQ5  C10   C  CR16  0  -0.365  -0.4115  -0.8073  -0.2652
 IQ5  C5    C  CR6   0   0.304  -1.3245   0.2361  -0.1894
 IQ5  N6    N  NH1   0  -0.737  -2.7005   0.0008  -0.3644
 IQ5  C7    C  C     0   0.507  -3.4209  -1.0083   0.1890
 IQ5  O8    O  O     0  -0.478  -2.9291  -1.8810   0.8826
 IQ5  C9    C  CH3   0  -0.785  -4.8982  -0.9563  -0.1056
 IQ5  H41C  H  HCH3  0   0.248  -2.4126   2.8546  -0.8333
 IQ5  H42C  H  HCH3  0   0.250  -2.6806   2.4740   0.8627
 IQ5  H43C  H  HCH3  0   0.259  -1.4211   3.6126   0.3988
 IQ5  H2    H  HCR6  0   0.266   0.7844   2.8395   0.3467
 IQ5  H141  H  HNH2  0   0.412   5.1385  -1.0887  -0.0604
 IQ5  H142  H  HNH2  0   0.408   4.2719  -2.5411  -0.2607
 IQ5  H10   H  HCR6  0   0.266  -0.7340  -1.8189  -0.4639
 IQ5  H6    H  HNH1  0   0.411  -3.2171   0.7066  -0.8650
 IQ5  H91C  H  HCH3  0   0.252  -5.1717  -0.2064  -0.8453
 IQ5  H92C  H  HCH3  0   0.269  -5.2337  -1.9310  -0.4566
 IQ5  H93C  H  HCH3  0   0.273  -5.4377  -0.7385   0.8168

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
 IQ5  C4   C3    single    1.502  0.020  1.502
 IQ5  C3   C2    aromatic  1.389  0.020  1.389
 IQ5  C3   C5    aromatic  1.408  0.020  1.408
 IQ5  C2   C1    aromatic  1.384  0.020  1.384
 IQ5  C1   S     aromatic  1.740  0.020  1.740
 IQ5  C1   C11   aromatic  1.402  0.020  1.402
 IQ5  S    C13   aromatic  1.764  0.020  1.764
 IQ5  C13  N14   single    1.343  0.020  1.343
 IQ5  C13  N12   aromatic  1.292  0.020  1.292
 IQ5  N12  C11   aromatic  1.374  0.020  1.374
 IQ5  C11  C10   aromatic  1.391  0.020  1.391
 IQ5  C10  C5    aromatic  1.389  0.020  1.389
 IQ5  C5   N6    single    1.407  0.020  1.407
 IQ5  N6   C7    single    1.358  0.020  1.358
 IQ5  C7   O8    double    1.218  0.020  1.218
 IQ5  C7   C9    single    1.507  0.020  1.507
 IQ5  C4   H41C  single    0.970  0.020  1.090
 IQ5  C4   H42C  single    0.970  0.020  1.090
 IQ5  C4   H43C  single    0.970  0.020  1.090
 IQ5  C2   H2    single    0.930  0.020  1.080
 IQ5  N14  H141  single    0.890  0.020  1.040
 IQ5  N14  H142  single    0.890  0.020  1.040
 IQ5  C10  H10   single    0.930  0.020  1.080
 IQ5  N6   H6    single    0.860  0.020  1.020
 IQ5  C9   H91C  single    0.970  0.020  1.090
 IQ5  C9   H92C  single    0.970  0.020  1.090
 IQ5  C9   H93C  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
 IQ5  H43C  C4   H42C  107.68  3.000
 IQ5  H43C  C4   H41C  107.00  3.000
 IQ5  H42C  C4   H41C  107.22  3.000
 IQ5  H43C  C4   C3    110.80  3.000
 IQ5  H42C  C4   C3    111.77  3.000
 IQ5  H41C  C4   C3    112.13  3.000
 IQ5  C5    C3   C2    118.87  3.000
 IQ5  C5    C3   C4    120.84  3.000
 IQ5  C2    C3   C4    120.29  3.000
 IQ5  H2    C2   C1    120.78  3.000
 IQ5  H2    C2   C3    119.66  3.000
 IQ5  C1    C2   C3    119.55  3.000
 IQ5  C11   C1   S     109.18  3.000
 IQ5  C11   C1   C2    121.74  3.000
 IQ5  S     C1   C2    129.09  3.000
 IQ5  C13   S    C1     88.40  3.000
 IQ5  N12   C13  N14   124.82  3.000
 IQ5  N12   C13  S     115.83  3.000
 IQ5  N14   C13  S     119.30  3.000
 IQ5  H142  N14  H141  115.55  3.000
 IQ5  H142  N14  C13   117.20  3.000
 IQ5  H141  N14  C13   120.21  3.000
 IQ5  C11   N12  C13   110.84  3.000
 IQ5  C10   C11  N12   125.28  3.000
 IQ5  C10   C11  C1    118.98  3.000
 IQ5  N12   C11  C1    115.74  3.000
 IQ5  H10   C10  C5    121.16  3.000
 IQ5  H10   C10  C11   119.41  3.000
 IQ5  C5    C10  C11   119.41  3.000
 IQ5  N6    C5   C10   120.71  3.000
 IQ5  N6    C5   C3    117.83  3.000
 IQ5  C10   C5   C3    121.45  3.000
 IQ5  H6    N6   C7    116.81  3.000
 IQ5  H6    N6   C5    116.49  3.000
 IQ5  C7    N6   C5    126.34  3.000
 IQ5  C9    C7   O8    122.11  3.000
 IQ5  C9    C7   N6    114.50  3.000
 IQ5  O8    C7   N6    123.38  3.000
 IQ5  H93C  C9   H92C  107.39  3.000
 IQ5  H93C  C9   H91C  108.24  3.000
 IQ5  H92C  C9   H91C  108.68  3.000
 IQ5  H93C  C9   C7    109.05  3.000
 IQ5  H92C  C9   C7    109.52  3.000
 IQ5  H91C  C9   C7    113.77  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
 IQ5  CONST_01  S     C1   C2   C3   180.00   0.0  0
 IQ5  CONST_02  C11   C1   C2   C3     0.00   0.0  0
 IQ5  CONST_03  C11   C10  C5   C3     0.00   0.0  0
 IQ5  CONST_04  C10   C5   C3   C2     0.00   0.0  0
 IQ5  CONST_05  C13   S    C1   C2   180.00   0.0  0
 IQ5  CONST_06  N12   C11  C1   C2   180.00   0.0  0
 IQ5  CONST_07  C10   C11  C1   C2     0.00   0.0  0
 IQ5  CONST_08  C5    C3   C2   C1     0.00   0.0  0
 IQ5  CONST_09  N12   C13  S    C1     0.00   0.0  0
 IQ5  CONST_10  C13   N12  C11  C1     0.00   0.0  0
 IQ5  CONST_11  C5    C10  C11  C1     0.00   0.0  0
 IQ5  CONST_12  N12   C11  C1   S      0.00   0.0  0
 IQ5  CONST_13  C10   C11  C1   S    180.00   0.0  0
 IQ5  CONST_14  C11   N12  C13  S      0.00   0.0  0
 IQ5  CONST_15  C11   C1   S    C13    0.00   0.0  0
 IQ5  CONST_16  C10   C11  N12  C13  180.00   0.0  0
 IQ5  CONST_17  C5    C10  C11  N12  180.00   0.0  0
 IQ5  CONST_18  C1    C2   C3   C4   180.00   0.0  0
 IQ5  CONST_19  C10   C5   C3   C4   180.00   0.0  0
 IQ5  CONST_20  N6    C5   C3   C2   180.00   0.0  0
 IQ5  CONST_21  N14   C13  S    C1   180.00   0.0  0
 IQ5  CONST_22  C11   N12  C13  N14  180.00   0.0  0
 IQ5  CONST_23  N6    C5   C10  C11  180.00   0.0  0
 IQ5  CONST_24  H10   C10  C5   C3   180.00   0.0  0
 IQ5  CONST_25  H2    C2   C1   S      0.00   0.0  0
 IQ5  CONST_30  H142  N14  C13  S    180.00   0.0  0
 IQ5  CONST_31  O8    C7   N6   C5     0.00   0.0  0
 IQ5  CONST_32  C9    C7   N6   C5   180.00   0.0  0
 IQ5  Var_01    H41C  C4   C3   C2   113.55  30.0  2
 IQ5  Var_02    H91C  C9   C7   N6     8.83  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
 IQ5  plan-1  C4    0.020
 IQ5  plan-1  C3    0.020
 IQ5  plan-1  C2    0.020
 IQ5  plan-1  C1    0.020
 IQ5  plan-1  S     0.020
 IQ5  plan-1  C13   0.020
 IQ5  plan-1  N14   0.020
 IQ5  plan-1  N12   0.020
 IQ5  plan-1  C11   0.020
 IQ5  plan-1  C10   0.020
 IQ5  plan-1  C5    0.020
 IQ5  plan-1  N6    0.020
 IQ5  plan-1  H2    0.020
 IQ5  plan-1  H10   0.020
 IQ5  plan-2  C5    0.020
 IQ5  plan-2  N6    0.020
 IQ5  plan-2  C7    0.020
 IQ5  plan-2  O8    0.020
 IQ5  plan-2  C9    0.020
 IQ5  plan-2  H6    0.020
 IQ5  plan-3  C13   0.020
 IQ5  plan-3  N14   0.020
 IQ5  plan-3  H141  0.020
 IQ5  plan-3  H142  0.020

