# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:17:10 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1csc(NC(=O)C(C)(C)N)n1
#
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
 G7B  G7B  2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide  ligand  28  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G7B
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
 G7B  CAA  C  CH3   0  -0.773  -3.8809   2.0199   0.6171
 G7B  CAB  C  CH3   0  -0.643   4.1097  -0.2070   1.0023
 G7B  CAC  C  CH3   0  -0.640   4.1864   0.3751  -1.4391
 G7B  CAG  C  CR15  0  -0.505  -2.3523  -1.3006  -0.5002
 G7B  CAK  C  C     0   0.340  -3.8617   0.5867   0.1756
 G7B  CAL  C  C     0   0.583   2.0477  -0.2147  -0.3434
 G7B  CAM  C  CR5   0   0.223  -2.5363  -0.0185  -0.0838
 G7B  CAN  C  CR5   0   0.294  -0.3508  -0.0028  -0.1834
 G7B  CAO  C  CT    0  -0.058   3.3877   0.5111  -0.1413
 G7B  NAD  N  NH2   0  -0.798   3.2945   1.9160   0.1904
 G7B  NAH  N  N     0  -0.435  -1.3910   0.7096   0.0912
 G7B  NAI  N  NH1   0  -0.693   0.9211   0.4989  -0.0836
 G7B  OAE  O  O     0  -0.396  -4.8718  -0.0683   0.0236
 G7B  OAF  O  O     0  -0.459   1.9760  -1.3768  -0.7035
 G7B  SAJ  S  S2    0   0.265  -0.6834  -1.6328  -0.6844
 G7B  H1   H  HCH3  0   0.269  -3.4718   2.6578  -0.1688
 G7B  H2   H  HCH3  0   0.261  -4.8960   2.3383   0.8420
 G7B  H3   H  HCH3  0   0.266  -3.2490   2.1658   1.4935
 G7B  H4   H  HCH3  0   0.245   5.0799   0.2620   1.1659
 G7B  H5   H  HCH3  0   0.240   3.5426  -0.1450   1.9335
 G7B  H6   H  HCH3  0   0.241   4.2707  -1.2589   0.7734
 G7B  H7   H  HCH3  0   0.240   3.6951   0.8947  -2.2639
 G7B  H8   H  HCH3  0   0.242   5.1728   0.8174  -1.2999
 G7B  H9   H  HCH3  0   0.239   4.3154  -0.6675  -1.7234
 G7B  H10  H  HCR5  0   0.315  -3.1000  -2.0513  -0.7025
 G7B  H11  H  HNH2  0   0.360   2.8283   2.4670  -0.5183
 G7B  H12  H  HNH2  0   0.360   2.8659   2.0924   1.0892
 G7B  H14  H  HNH1  0   0.416   0.9943   1.4638   0.2070

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
 G7B  CAA  CAK  single    1.500  0.020  1.500
 G7B  CAG  SAJ  aromatic  1.712  0.020  1.712
 G7B  CAG  CAM  aromatic  1.361  0.020  1.361
 G7B  SAJ  CAN  aromatic  1.737  0.020  1.737
 G7B  CAK  CAM  single    1.480  0.020  1.480
 G7B  CAK  OAE  double    1.214  0.020  1.214
 G7B  CAM  NAH  aromatic  1.368  0.020  1.368
 G7B  NAH  CAN  aromatic  1.290  0.020  1.290
 G7B  CAN  NAI  single    1.371  0.020  1.371
 G7B  CAC  CAO  single    1.530  0.020  1.530
 G7B  NAI  CAL  single    1.359  0.020  1.359
 G7B  CAL  OAF  double    1.219  0.020  1.219
 G7B  CAL  CAO  single    1.537  0.020  1.537
 G7B  CAO  NAD  single    1.447  0.020  1.447
 G7B  CAO  CAB  single    1.531  0.020  1.531
 G7B  CAA  H1   single    0.970  0.020  1.090
 G7B  CAA  H2   single    0.970  0.020  1.090
 G7B  CAA  H3   single    0.970  0.020  1.090
 G7B  CAB  H4   single    0.970  0.020  1.090
 G7B  CAB  H5   single    0.970  0.020  1.090
 G7B  CAB  H6   single    0.970  0.020  1.090
 G7B  CAC  H7   single    0.970  0.020  1.090
 G7B  CAC  H8   single    0.970  0.020  1.090
 G7B  CAC  H9   single    0.970  0.020  1.090
 G7B  CAG  H10  single    0.930  0.020  1.080
 G7B  NAD  H11  single    0.890  0.020  1.040
 G7B  NAD  H12  single    0.890  0.020  1.040
 G7B  NAI  H14  single    0.860  0.020  1.020

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
 G7B  H3   CAA  H2   109.61  3.000
 G7B  H3   CAA  H1   106.46  3.000
 G7B  H2   CAA  H1   109.13  3.000
 G7B  H3   CAA  CAK  110.92  3.000
 G7B  H2   CAA  CAK  110.65  3.000
 G7B  H1   CAA  CAK  109.97  3.000
 G7B  H6   CAB  H5   108.12  3.000
 G7B  H6   CAB  H4   108.41  3.000
 G7B  H5   CAB  H4   108.05  3.000
 G7B  H6   CAB  CAO  111.46  3.000
 G7B  H5   CAB  CAO  111.43  3.000
 G7B  H4   CAB  CAO  109.27  3.000
 G7B  H9   CAC  H8   108.35  3.000
 G7B  H9   CAC  H7   108.18  3.000
 G7B  H8   CAC  H7   108.10  3.000
 G7B  H9   CAC  CAO  111.63  3.000
 G7B  H8   CAC  CAO  109.15  3.000
 G7B  H7   CAC  CAO  111.32  3.000
 G7B  H10  CAG  SAJ  121.37  3.000
 G7B  H10  CAG  CAM  128.28  3.000
 G7B  SAJ  CAG  CAM  110.35  3.000
 G7B  OAE  CAK  CAM  120.19  3.000
 G7B  OAE  CAK  CAA  122.82  3.000
 G7B  CAM  CAK  CAA  116.99  3.000
 G7B  OAF  CAL  NAI  120.57  3.000
 G7B  OAF  CAL  CAO  122.71  3.000
 G7B  NAI  CAL  CAO  116.72  3.000
 G7B  NAH  CAM  CAK  120.63  3.000
 G7B  NAH  CAM  CAG  115.30  3.000
 G7B  CAK  CAM  CAG  124.06  3.000
 G7B  SAJ  CAN  NAI  122.81  3.000
 G7B  NAI  CAN  NAH  122.03  3.000
 G7B  SAJ  CAN  NAH  115.15  3.000
 G7B  NAD  CAO  CAL  115.63  3.000
 G7B  NAD  CAO  CAC  108.33  3.000
 G7B  CAL  CAO  CAC  107.55  3.000
 G7B  NAD  CAO  CAB  108.34  3.000
 G7B  CAL  CAO  CAB  106.73  3.000
 G7B  CAC  CAO  CAB  110.22  3.000
 G7B  H12  NAD  H11  109.41  3.000
 G7B  H12  NAD  CAO  113.61  3.000
 G7B  H11  NAD  CAO  113.46  3.000
 G7B  CAN  NAH  CAM  110.71  3.000
 G7B  H14  NAI  CAN  115.95  3.000
 G7B  H14  NAI  CAL  119.77  3.000
 G7B  CAN  NAI  CAL  124.28  3.000
 G7B  CAN  SAJ  CAG   88.48  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
 G7B  CONST_01  NAH  CAN  SAJ  CAG     0.00   0.0  0
 G7B  CONST_02  CAN  NAH  CAM  CAG     0.00   0.0  0
 G7B  CONST_03  CAN  SAJ  CAG  CAM     0.00   0.0  0
 G7B  CONST_04  SAJ  CAN  NAH  CAM     0.00   0.0  0
 G7B  CONST_05  SAJ  CAG  CAM  NAH     0.00   0.0  0
 G7B  CONST_06  NAI  CAN  SAJ  CAG   180.00   0.0  0
 G7B  CONST_07  SAJ  CAG  CAM  CAK   180.00   0.0  0
 G7B  CONST_08  CAN  NAH  CAM  CAK   180.00   0.0  0
 G7B  CONST_09  NAI  CAN  NAH  CAM   180.00   0.0  0
 G7B  CONST_10  H10  CAG  SAJ  CAN   180.00   0.0  0
 G7B  CONST_11  SAJ  CAN  NAI  CAL     0.00   0.0  0
 G7B  CONST_12  NAH  CAN  NAI  CAL   180.00   0.0  0
 G7B  CONST_13  H14  NAI  CAN  NAH     0.00   0.0  0
 G7B  CONST_14  OAF  CAL  NAI  CAN     0.00   0.0  0
 G7B  CONST_15  CAO  CAL  NAI  CAN   180.00   0.0  0
 G7B  Var_01    CAG  CAM  CAK  CAA  -179.41  30.0  2
 G7B  Var_02    H1   CAA  CAK  CAM    63.18  30.0  3
 G7B  Var_03    NAI  CAL  CAO  CAB   115.26  30.0  2
 G7B  Var_04    H7   CAC  CAO  CAB  -179.10  30.0  3
 G7B  Var_05    H11  NAD  CAO  CAB   179.94  30.0  3
 G7B  Var_06    H4   CAB  CAO  CAC    62.19  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
 G7B  plan-1  CAG  0.020
 G7B  plan-1  CAK  0.020
 G7B  plan-1  CAM  0.020
 G7B  plan-1  CAN  0.020
 G7B  plan-1  NAH  0.020
 G7B  plan-1  NAI  0.020
 G7B  plan-1  SAJ  0.020
 G7B  plan-1  H10  0.020
 G7B  plan-2  CAL  0.020
 G7B  plan-2  CAN  0.020
 G7B  plan-2  CAO  0.020
 G7B  plan-2  NAI  0.020
 G7B  plan-2  OAF  0.020
 G7B  plan-2  H14  0.020
 G7B  plan-3  CAA  0.020
 G7B  plan-3  CAK  0.020
 G7B  plan-3  CAM  0.020
 G7B  plan-3  OAE  0.020

