# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:31:16 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1sc2cc(NC(C)=O)ccc2n1
#
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
 AJ1  AJ1  N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide  ligand  26  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJ1
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
 AJ1  C1    C  CH3   0  -0.781   5.4338  -0.2390  -0.1251
 AJ1  C2    C  C     0   0.514   3.9624  -0.5682  -0.0982
 AJ1  O3    O  O     0  -0.480   3.5611  -1.7205  -0.1189
 AJ1  N4    N  NH1   0  -0.735   3.1488   0.5151  -0.0614
 AJ1  C5    C  CR6   0   0.352   1.7498   0.5800  -0.0425
 AJ1  C6    C  CR16  0  -0.348   1.1847   1.8641  -0.0485
 AJ1  C7    C  CR16  0  -0.314  -0.1824   2.0590  -0.0248
 AJ1  C8    C  CR56  0   0.355  -1.0340   0.9574   0.0057
 AJ1  C9    C  CR56  0  -0.231  -0.4519  -0.3183   0.0109
 AJ1  C10   C  CR16  0  -0.350   0.9160  -0.5370  -0.0126
 AJ1  S11   S  S2    0   0.171  -1.7139  -1.5176   0.0524
 AJ1  C12   C  CR5   0   0.308  -2.8972  -0.2031   0.0593
 AJ1  N13   N  N     0  -0.478  -2.4064   0.9947   0.0325
 AJ1  N14   N  NH1   0  -0.649  -4.2005  -0.4873   0.0934
 AJ1  C15   C  CH3   0  -0.513  -5.2027   0.5514   0.0874
 AJ1  H11C  H  HCH3  0   0.273   5.8498  -0.5332  -1.0893
 AJ1  H12C  H  HCH3  0   0.254   5.6517   0.8151   0.0346
 AJ1  H13C  H  HCH3  0   0.270   5.9465  -0.8185   0.6413
 AJ1  H4    H  HNH1  0   0.415   3.6090   1.4118  -0.0558
 AJ1  H6    H  HCR6  0   0.270   1.8373   2.7288  -0.0724
 AJ1  H10   H  HCR6  0   0.291   1.3139  -1.5382  -0.0064
 AJ1  H7    H  HCR6  0   0.260  -0.5896   3.0617  -0.0295
 AJ1  H14   H  HNH1  0   0.413  -4.5005  -1.4466   0.0973
 AJ1  H151  H  HCH3  0   0.257  -6.1804   0.0796   0.1165
 AJ1  H152  H  HCH3  0   0.240  -5.1063   1.2048   0.9552
 AJ1  H153  H  HCH3  0   0.239  -5.1395   1.1651  -0.8122

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
 AJ1  C1   C2    single    1.508  0.020  1.508
 AJ1  C2   O3    double    1.220  0.020  1.220
 AJ1  C2   N4    single    1.355  0.020  1.355
 AJ1  N4   C5    single    1.401  0.020  1.401
 AJ1  C5   C6    aromatic  1.403  0.020  1.403
 AJ1  C5   C10   aromatic  1.394  0.020  1.394
 AJ1  C6   C7    aromatic  1.381  0.020  1.381
 AJ1  C7   C8    aromatic  1.393  0.020  1.393
 AJ1  C8   C9    aromatic  1.402  0.020  1.402
 AJ1  C8   N13   aromatic  1.373  0.020  1.373
 AJ1  C9   C10   aromatic  1.386  0.020  1.386
 AJ1  C9   S11   aromatic  1.741  0.020  1.741
 AJ1  S11  C12   aromatic  1.769  0.020  1.769
 AJ1  C12  N13   aromatic  1.295  0.020  1.295
 AJ1  C12  N14   single    1.334  0.020  1.334
 AJ1  N14  C15   single    1.443  0.020  1.443
 AJ1  C1   H11C  single    0.970  0.020  1.090
 AJ1  C1   H12C  single    0.970  0.020  1.090
 AJ1  C1   H13C  single    0.970  0.020  1.090
 AJ1  N4   H4    single    0.860  0.020  1.020
 AJ1  C6   H6    single    0.930  0.020  1.080
 AJ1  C10  H10   single    0.930  0.020  1.080
 AJ1  C7   H7    single    0.930  0.020  1.080
 AJ1  N14  H14   single    0.860  0.020  1.020
 AJ1  C15  H151  single    0.970  0.020  1.090
 AJ1  C15  H152  single    0.970  0.020  1.090
 AJ1  C15  H153  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
 AJ1  H13C  C1   H12C  108.54  3.000
 AJ1  H13C  C1   H11C  107.40  3.000
 AJ1  H12C  C1   H11C  108.35  3.000
 AJ1  H13C  C1   C2    109.30  3.000
 AJ1  H12C  C1   C2    113.84  3.000
 AJ1  H11C  C1   C2    109.21  3.000
 AJ1  N4    C2   O3    123.90  3.000
 AJ1  N4    C2   C1    114.31  3.000
 AJ1  O3    C2   C1    121.78  3.000
 AJ1  H4    N4   C5    114.51  3.000
 AJ1  H4    N4   C2    115.92  3.000
 AJ1  C5    N4   C2    129.57  3.000
 AJ1  C10   C5   C6    119.50  3.000
 AJ1  C10   C5   N4    124.10  3.000
 AJ1  C6    C5   N4    116.40  3.000
 AJ1  H6    C6   C7    118.94  3.000
 AJ1  H6    C6   C5    119.20  3.000
 AJ1  C7    C6   C5    121.85  3.000
 AJ1  H7    C7   C8    120.19  3.000
 AJ1  H7    C7   C6    120.20  3.000
 AJ1  C8    C7   C6    119.61  3.000
 AJ1  N13   C8   C9    116.08  3.000
 AJ1  N13   C8   C7    126.16  3.000
 AJ1  C9    C8   C7    117.76  3.000
 AJ1  S11   C9   C10   127.39  3.000
 AJ1  S11   C9   C8    109.01  3.000
 AJ1  C10   C9   C8    123.60  3.000
 AJ1  H10   C10  C9    120.74  3.000
 AJ1  H10   C10  C5    121.59  3.000
 AJ1  C9    C10  C5    117.67  3.000
 AJ1  C12   S11  C9     88.46  3.000
 AJ1  N14   C12  N13   124.60  3.000
 AJ1  N14   C12  S11   119.69  3.000
 AJ1  N13   C12  S11   115.71  3.000
 AJ1  C12   N13  C8    110.74  3.000
 AJ1  H14   N14  C15   118.65  3.000
 AJ1  H14   N14  C12   119.67  3.000
 AJ1  C15   N14  C12   121.66  3.000
 AJ1  H153  C15  H152  108.30  3.000
 AJ1  H153  C15  H151  108.59  3.000
 AJ1  H152  C15  H151  108.58  3.000
 AJ1  H153  C15  N14   111.59  3.000
 AJ1  H152  C15  N14   111.50  3.000
 AJ1  H151  C15  N14   108.20  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
 AJ1  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 AJ1  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 AJ1  CONST_03  S11   C9   C10  C5   180.00   0.0  0
 AJ1  CONST_04  C9    C10  C5   C6     0.00   0.0  0
 AJ1  CONST_05  C9    C8   C7   C6     0.00   0.0  0
 AJ1  CONST_06  N13   C8   C7   C6   180.00   0.0  0
 AJ1  CONST_07  C10   C5   C6   C7     0.00   0.0  0
 AJ1  CONST_08  C10   C9   C8   C7     0.00   0.0  0
 AJ1  CONST_09  S11   C9   C8   C7   180.00   0.0  0
 AJ1  CONST_10  C12   N13  C8   C7   180.00   0.0  0
 AJ1  CONST_11  C12   S11  C9   C8     0.00   0.0  0
 AJ1  CONST_12  S11   C12  N13  C8     0.00   0.0  0
 AJ1  CONST_13  C12   N13  C8   C9     0.00   0.0  0
 AJ1  CONST_14  N13   C12  S11  C9     0.00   0.0  0
 AJ1  CONST_15  N13   C8   C9   C10  180.00   0.0  0
 AJ1  CONST_16  C12   S11  C9   C10  180.00   0.0  0
 AJ1  CONST_17  N13   C8   C9   S11    0.00   0.0  0
 AJ1  CONST_18  C7    C6   C5   N4   180.00   0.0  0
 AJ1  CONST_19  C9    C10  C5   N4   180.00   0.0  0
 AJ1  CONST_20  N14   C12  N13  C8   180.00   0.0  0
 AJ1  CONST_21  N14   C12  S11  C9   180.00   0.0  0
 AJ1  CONST_22  H7    C7   C6   C5   180.00   0.0  0
 AJ1  CONST_23  H10   C10  C5   C6   180.00   0.0  0
 AJ1  CONST_24  H6    C6   C7   C8   180.00   0.0  0
 AJ1  CONST_25  C6    C5   N4   C2   180.00   0.0  0
 AJ1  CONST_26  C10   C5   N4   C2     0.00   0.0  0
 AJ1  CONST_27  C15   N14  C12  S11  180.00   0.0  0
 AJ1  CONST_28  C15   N14  C12  N13    0.00   0.0  0
 AJ1  CONST_29  H4    N4   C5   C6     0.00   0.0  0
 AJ1  CONST_30  H14   N14  C12  S11    0.00   0.0  0
 AJ1  CONST_31  C5    N4   C2   C1   180.00   0.0  0
 AJ1  CONST_32  C5    N4   C2   O3     0.00   0.0  0
 AJ1  Var_01    H151  C15  N14  C12  179.83  30.0  3
 AJ1  Var_02    H11C  C1   C2   O3    66.69  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
 AJ1  plan-1  N4   0.020
 AJ1  plan-1  C5   0.020
 AJ1  plan-1  C6   0.020
 AJ1  plan-1  C7   0.020
 AJ1  plan-1  C8   0.020
 AJ1  plan-1  C9   0.020
 AJ1  plan-1  C10  0.020
 AJ1  plan-1  S11  0.020
 AJ1  plan-1  C12  0.020
 AJ1  plan-1  N13  0.020
 AJ1  plan-1  N14  0.020
 AJ1  plan-1  H6   0.020
 AJ1  plan-1  H10  0.020
 AJ1  plan-1  H7   0.020
 AJ1  plan-2  C1   0.020
 AJ1  plan-2  C2   0.020
 AJ1  plan-2  O3   0.020
 AJ1  plan-2  N4   0.020
 AJ1  plan-2  C5   0.020
 AJ1  plan-2  H4   0.020
 AJ1  plan-3  C12  0.020
 AJ1  plan-3  N14  0.020
 AJ1  plan-3  C15  0.020
 AJ1  plan-3  H14  0.020

