# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 22:23:28 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2
#
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
 ZYS  ZYS  '[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone'  ligand  36  19  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZYS
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
 ZYS  CAA   C  CH3   0  -0.644  -4.5235   0.4869  -1.2068
 ZYS  CAS   C  CT    0   0.084  -4.1928  -0.5397  -0.1242
 ZYS  CAB   C  CH3   0  -0.642  -4.5390  -0.0041   1.2643
 ZYS  CAC   C  CH3   0  -0.678  -4.9783  -1.8234  -0.3831
 ZYS  NAL   N  NH1   0  -0.655  -2.7718  -0.9243  -0.1883
 ZYS  CAQ   C  CR5   0   0.372  -1.7245  -0.1209  -0.0479
 ZYS  SAM   S  S2    0   0.148  -0.1109  -0.7850  -0.1325
 ZYS  NAK   N  N     0  -0.478  -1.7914   1.1710   0.1571
 ZYS  CAO   C  CR5   0   0.589  -0.5593   1.7182   0.2496
 ZYS  NAD   N  NH2   0  -0.826  -0.4520   3.0308   0.4394
 ZYS  CAR   C  CR5   0  -0.473   0.5287   0.8342   0.1376
 ZYS  CAN   C  C     0   0.356   1.8981   1.1929   0.1479
 ZYS  OAE   O  O     0  -0.484   2.2778   2.3704   0.2077
 ZYS  CAP   C  CR6   0  -0.029   2.9240   0.1086   0.0623
 ZYS  CAI   C  CR16  0  -0.286   3.9849   0.2478  -0.8312
 ZYS  CAG   C  CR16  0  -0.245   4.9650  -0.7295  -0.9115
 ZYS  CAF   C  CR16  0  -0.256   4.9117  -1.8412  -0.0787
 ZYS  CAH   C  CR16  0  -0.241   3.8729  -1.9722   0.8323
 ZYS  CAJ   C  CR16  0  -0.288   2.8791  -1.0045   0.8987
 ZYS  HAA1  H  HCH3  0   0.245  -3.9983   1.4265  -1.0448
 ZYS  HAA2  H  HCH3  0   0.230  -4.2581   0.1080  -2.1950
 ZYS  HAA3  H  HCH3  0   0.230  -5.5947   0.6917  -1.2012
 ZYS  HAB1  H  HCH3  0   0.230  -5.6010   0.2409   1.3109
 ZYS  HAB2  H  HCH3  0   0.230  -4.3347  -0.7542   2.0300
 ZYS  HAB3  H  HCH3  0   0.244  -3.9760   0.8962   1.5046
 ZYS  HAC1  H  HCH3  0   0.242  -4.7411  -2.2440  -1.3622
 ZYS  HAC2  H  HCH3  0   0.242  -4.7666  -2.5779   0.3774
 ZYS  HAC3  H  HCH3  0   0.247  -6.0475  -1.6166  -0.3562
 ZYS  HAD1  H  HNH2  0   0.401  -1.2776   3.5960   0.5314
 ZYS  HAD2  H  HNH2  0   0.412   0.4585   3.4547   0.4950
 ZYS  HAI   H  HCR6  0   0.258   4.0348   1.1162  -1.4758
 ZYS  HAJ   H  HCR6  0   0.268   2.0860  -1.1088   1.6290
 ZYS  HAG   H  HCR6  0   0.261   5.7749  -0.6221  -1.6212
 ZYS  HAF   H  HCR6  0   0.262   5.6814  -2.5995  -0.1370
 ZYS  HAH   H  HCR6  0   0.261   3.8364  -2.8258   1.4962
 ZYS  HAL   H  HNH1  0   0.412  -2.5826  -1.9041  -0.3301

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
 ZYS  CAA  CAS   single    1.528  0.020  1.528
 ZYS  CAS  CAB   single    1.528  0.020  1.528
 ZYS  CAS  CAC   single    1.527  0.020  1.527
 ZYS  CAS  NAL   single    1.474  0.020  1.474
 ZYS  NAL  CAQ   single    1.327  0.020  1.327
 ZYS  CAQ  SAM   aromatic  1.747  0.020  1.747
 ZYS  CAQ  NAK   aromatic  1.310  0.020  1.310
 ZYS  SAM  CAR   aromatic  1.762  0.020  1.762
 ZYS  NAK  CAO   aromatic  1.351  0.020  1.351
 ZYS  CAO  NAD   single    1.331  0.020  1.331
 ZYS  CAO  CAR   aromatic  1.406  0.020  1.406
 ZYS  CAR  CAN   single    1.416  0.020  1.416
 ZYS  CAN  OAE   double    1.239  0.020  1.239
 ZYS  CAN  CAP   single    1.495  0.020  1.495
 ZYS  CAP  CAI   aromatic  1.394  0.020  1.394
 ZYS  CAP  CAJ   aromatic  1.393  0.020  1.393
 ZYS  CAI  CAG   aromatic  1.386  0.020  1.386
 ZYS  CAG  CAF   aromatic  1.390  0.020  1.390
 ZYS  CAF  CAH   aromatic  1.388  0.020  1.388
 ZYS  CAH  CAJ   aromatic  1.389  0.020  1.389
 ZYS  CAA  HAA1  single    0.970  0.020  1.090
 ZYS  CAA  HAA2  single    0.970  0.020  1.090
 ZYS  CAA  HAA3  single    0.970  0.020  1.090
 ZYS  CAB  HAB1  single    0.970  0.020  1.090
 ZYS  CAB  HAB2  single    0.970  0.020  1.090
 ZYS  CAB  HAB3  single    0.970  0.020  1.090
 ZYS  CAC  HAC1  single    0.970  0.020  1.090
 ZYS  CAC  HAC2  single    0.970  0.020  1.090
 ZYS  CAC  HAC3  single    0.970  0.020  1.090
 ZYS  NAD  HAD1  single    0.860  0.020  1.020
 ZYS  NAD  HAD2  single    0.860  0.020  1.020
 ZYS  CAI  HAI   single    0.930  0.020  1.080
 ZYS  CAJ  HAJ   single    0.930  0.020  1.080
 ZYS  CAG  HAG   single    0.930  0.020  1.080
 ZYS  CAF  HAF   single    0.930  0.020  1.080
 ZYS  CAH  HAH   single    0.930  0.020  1.080
 ZYS  NAL  HAL   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
 ZYS  HAA3  CAA  HAA2  107.99  3.000
 ZYS  HAA3  CAA  HAA1  108.12  3.000
 ZYS  HAA2  CAA  HAA1  108.49  3.000
 ZYS  HAA3  CAA  CAS   109.58  3.000
 ZYS  HAA2  CAA  CAS   110.83  3.000
 ZYS  HAA1  CAA  CAS   111.72  3.000
 ZYS  NAL   CAS  CAC   105.62  3.000
 ZYS  NAL   CAS  CAB   110.45  3.000
 ZYS  CAC   CAS  CAB   109.40  3.000
 ZYS  NAL   CAS  CAA   110.68  3.000
 ZYS  CAC   CAS  CAA   109.47  3.000
 ZYS  CAB   CAS  CAA   111.06  3.000
 ZYS  HAB3  CAB  HAB2  108.46  3.000
 ZYS  HAB3  CAB  HAB1  107.96  3.000
 ZYS  HAB2  CAB  HAB1  107.86  3.000
 ZYS  HAB3  CAB  CAS   111.92  3.000
 ZYS  HAB2  CAB  CAS   110.75  3.000
 ZYS  HAB1  CAB  CAS   109.76  3.000
 ZYS  HAC3  CAC  HAC2  107.71  3.000
 ZYS  HAC3  CAC  HAC1  107.97  3.000
 ZYS  HAC2  CAC  HAC1  108.44  3.000
 ZYS  HAC3  CAC  CAS   109.94  3.000
 ZYS  HAC2  CAC  CAS   111.29  3.000
 ZYS  HAC1  CAC  CAS   111.36  3.000
 ZYS  HAL   NAL  CAQ   117.08  3.000
 ZYS  HAL   NAL  CAS   116.15  3.000
 ZYS  CAQ   NAL  CAS   126.75  3.000
 ZYS  NAK   CAQ  SAM   115.45  3.000
 ZYS  NAK   CAQ  NAL   124.98  3.000
 ZYS  SAM   CAQ  NAL   119.57  3.000
 ZYS  CAR   SAM  CAQ    88.77  3.000
 ZYS  CAO   NAK  CAQ   111.32  3.000
 ZYS  CAR   CAO  NAD   124.68  3.000
 ZYS  CAR   CAO  NAK   116.45  3.000
 ZYS  NAD   CAO  NAK   118.87  3.000
 ZYS  HAD2  NAD  HAD1  120.12  3.000
 ZYS  HAD2  NAD  CAO   119.78  3.000
 ZYS  HAD1  NAD  CAO   120.11  3.000
 ZYS  CAN   CAR  CAO   126.05  3.000
 ZYS  CAN   CAR  SAM   125.82  3.000
 ZYS  CAO   CAR  SAM   108.00  3.000
 ZYS  CAP   CAN  OAE   118.80  3.000
 ZYS  CAP   CAN  CAR   118.65  3.000
 ZYS  OAE   CAN  CAR   122.54  3.000
 ZYS  CAJ   CAP  CAI   119.28  3.000
 ZYS  CAJ   CAP  CAN   121.53  3.000
 ZYS  CAI   CAP  CAN   119.11  3.000
 ZYS  HAI   CAI  CAG   119.89  3.000
 ZYS  HAI   CAI  CAP   119.79  3.000
 ZYS  CAG   CAI  CAP   120.32  3.000
 ZYS  HAG   CAG  CAF   120.07  3.000
 ZYS  HAG   CAG  CAI   119.81  3.000
 ZYS  CAF   CAG  CAI   120.13  3.000
 ZYS  HAF   CAF  CAH   120.11  3.000
 ZYS  HAF   CAF  CAG   120.06  3.000
 ZYS  CAH   CAF  CAG   119.84  3.000
 ZYS  HAH   CAH  CAJ   119.75  3.000
 ZYS  HAH   CAH  CAF   120.17  3.000
 ZYS  CAJ   CAH  CAF   120.08  3.000
 ZYS  HAJ   CAJ  CAH   119.28  3.000
 ZYS  HAJ   CAJ  CAP   120.36  3.000
 ZYS  CAH   CAJ  CAP   120.33  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
 ZYS  CONST_01  CAO   CAR  SAM  CAQ    0.00   0.0  0
 ZYS  CONST_02  CAR   CAO  NAK  CAQ    0.00   0.0  0
 ZYS  CONST_03  CAO   NAK  CAQ  SAM    0.00   0.0  0
 ZYS  CONST_04  NAK   CAO  CAR  SAM    0.00   0.0  0
 ZYS  CONST_05  CAR   SAM  CAQ  NAK    0.00   0.0  0
 ZYS  CONST_06  CAF   CAG  CAI  CAP    0.00   0.0  0
 ZYS  CONST_07  CAF   CAH  CAJ  CAP    0.00   0.0  0
 ZYS  CONST_08  CAH   CAJ  CAP  CAI    0.00   0.0  0
 ZYS  CONST_09  CAH   CAF  CAG  CAI    0.00   0.0  0
 ZYS  CONST_10  CAJ   CAP  CAI  CAG    0.00   0.0  0
 ZYS  CONST_11  CAJ   CAH  CAF  CAG    0.00   0.0  0
 ZYS  CONST_12  CAR   SAM  CAQ  NAL  180.00   0.0  0
 ZYS  CONST_13  CAO   NAK  CAQ  NAL  180.00   0.0  0
 ZYS  CONST_14  CAN   CAR  SAM  CAQ  180.00   0.0  0
 ZYS  CONST_15  NAD   CAO  NAK  CAQ  180.00   0.0  0
 ZYS  CONST_16  NAD   CAO  CAR  SAM  180.00   0.0  0
 ZYS  CONST_17  CAN   CAR  CAO  NAK  180.00   0.0  0
 ZYS  CONST_18  CAG   CAI  CAP  CAN  180.00   0.0  0
 ZYS  CONST_19  CAH   CAJ  CAP  CAN  180.00   0.0  0
 ZYS  CONST_20  HAG   CAG  CAI  CAP  180.00   0.0  0
 ZYS  CONST_21  HAH   CAH  CAJ  CAP  180.00   0.0  0
 ZYS  CONST_22  HAJ   CAJ  CAP  CAI  180.00   0.0  0
 ZYS  CONST_23  HAF   CAF  CAG  CAI  180.00   0.0  0
 ZYS  CONST_24  HAI   CAI  CAG  CAF  180.00   0.0  0
 ZYS  CONST_25  SAM   CAQ  NAL  CAS  180.00   0.0  0
 ZYS  CONST_26  NAK   CAQ  NAL  CAS    0.00   0.0  0
 ZYS  CONST_27  HAL   NAL  CAQ  SAM    0.00   0.0  0
 ZYS  CONST_28  HAD1  NAD  CAO  NAK    0.00   0.0  0
 ZYS  CONST_29  HAD2  NAD  CAO  NAK  180.00   0.0  0
 ZYS  Var_01    CAP   CAN  CAR  SAM   -6.62  30.0  2
 ZYS  Var_02    CAI   CAP  CAN  CAR  133.06  30.0  2
 ZYS  Var_03    CAQ   NAL  CAS  CAA   60.22  30.0  3
 ZYS  Var_04    HAB1  CAB  CAS  CAA   58.97  30.0  3
 ZYS  Var_05    HAC1  CAC  CAS  CAA   59.10  30.0  3
 ZYS  Var_06    HAA1  CAA  CAS  CAB   57.84  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
 ZYS  plan-1  NAL   0.020
 ZYS  plan-1  CAQ   0.020
 ZYS  plan-1  SAM   0.020
 ZYS  plan-1  NAK   0.020
 ZYS  plan-1  CAO   0.020
 ZYS  plan-1  NAD   0.020
 ZYS  plan-1  CAR   0.020
 ZYS  plan-1  CAN   0.020
 ZYS  plan-2  CAN   0.020
 ZYS  plan-2  CAP   0.020
 ZYS  plan-2  CAI   0.020
 ZYS  plan-2  CAG   0.020
 ZYS  plan-2  CAF   0.020
 ZYS  plan-2  CAH   0.020
 ZYS  plan-2  CAJ   0.020
 ZYS  plan-2  HAI   0.020
 ZYS  plan-2  HAJ   0.020
 ZYS  plan-2  HAG   0.020
 ZYS  plan-2  HAF   0.020
 ZYS  plan-2  HAH   0.020
 ZYS  plan-3  CAS   0.020
 ZYS  plan-3  NAL   0.020
 ZYS  plan-3  CAQ   0.020
 ZYS  plan-3  HAL   0.020
 ZYS  plan-4  CAO   0.020
 ZYS  plan-4  NAD   0.020
 ZYS  plan-4  HAD1  0.020
 ZYS  plan-4  HAD2  0.020
 ZYS  plan-5  CAR   0.020
 ZYS  plan-5  CAN   0.020
 ZYS  plan-5  OAE   0.020
 ZYS  plan-5  CAP   0.020

