# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 11:55:24 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1scc(CN(C)C(O)=O)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
 019  019  'methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid'  peptide  27  14  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_019
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
 019  C21   C  C      0   0.527  -3.2346   0.8885  -0.2749
 019  N74   N  NT     0  -0.472  -2.4441  -0.2429  -0.0176
 019  C75   C  CH2    0  -0.360  -1.6867  -0.8783  -1.0606
 019  O76   O  O      0  -0.650  -3.1210   1.4311  -1.3961
 019  C77   C  CR5    0   0.328  -0.2177  -0.9118  -0.7638
 019  C80   C  CR15   0  -0.560   0.5371  -2.0329  -0.6283
 019  S81   S  S2     0   0.185   2.1667  -1.6120  -0.2947
 019  C82   C  CR5    0   0.089   1.7221   0.0651  -0.3519
 019  N83   N  N      0  -0.383   0.4698   0.2627  -0.6011
 019  C85   C  CH1    0  -0.329   2.7137   1.1526  -0.0685
 019  C86   C  CH3    0  -0.642   2.7499   1.4497   1.4329
 019  C90   C  CH3    0  -0.666   4.1060   0.8269  -0.5987
 019  C95   C  CH3    0  -0.494  -2.6115  -0.9819   1.2058
 019  H751  H  HCH2   0   0.222  -2.0300  -1.9055  -1.2372
 019  H752  H  HCH2   0   0.253  -1.8548  -0.3245  -1.9826
 019  H80   H  HCR5   0   0.296   0.2227  -3.0614  -0.7130
 019  H85   H  HCH1   0   0.261   2.3394   2.0408  -0.5848
 019  H861  H  HCH3   0   0.222   3.1071   0.5844   1.9948
 019  H862  H  HCH3   0   0.238   3.4243   2.2822   1.6374
 019  H863  H  HCH3   0   0.239   1.7618   1.7133   1.8095
 019  H901  H  HCH3   0   0.243   4.0916   0.6021  -1.6652
 019  H902  H  HCH3   0   0.246   4.7729   1.6747  -0.4436
 019  H903  H  HCH3   0   0.223   4.5446  -0.0266  -0.0764
 019  H951  H  HCH3   0   0.200  -3.5232  -1.5922   1.2225
 019  H952  H  HCH3   0   0.213  -1.7678  -1.6608   1.3396
 019  H953  H  HCH3   0   0.222  -2.6374  -0.3245   2.0728
 019  OXT   O  OC    -1  -0.653  -3.9841   1.2572   0.6558

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
 019  C21  N74   single    1.404  0.020  1.404
 019  C21  O76   deloc     1.251  0.020  1.251
 019  N74  C75   single    1.437  0.020  1.437
 019  N74  C95   single    1.439  0.020  1.439
 019  C75  C77   single    1.499  0.020  1.499
 019  C75  H751  single    0.970  0.020  1.090
 019  C75  H752  single    0.970  0.020  1.090
 019  C77  C80   aromatic  1.358  0.020  1.358
 019  C77  N83   aromatic  1.371  0.020  1.371
 019  C80  S81   aromatic  1.716  0.020  1.716
 019  C80  H80   single    0.930  0.020  1.080
 019  S81  C82   aromatic  1.736  0.020  1.736
 019  C82  N83   aromatic  1.292  0.020  1.292
 019  C82  C85   single    1.499  0.020  1.499
 019  C85  C86   single    1.531  0.020  1.531
 019  C85  C90   single    1.525  0.020  1.525
 019  C85  H85   single    0.970  0.020  1.090
 019  C86  H861  single    0.970  0.020  1.090
 019  C86  H862  single    0.970  0.020  1.090
 019  C86  H863  single    0.970  0.020  1.090
 019  C90  H901  single    0.970  0.020  1.090
 019  C90  H902  single    0.970  0.020  1.090
 019  C90  H903  single    0.970  0.020  1.090
 019  C95  H951  single    0.970  0.020  1.090
 019  C95  H952  single    0.970  0.020  1.090
 019  C95  H953  single    0.970  0.020  1.090
 019  C21  OXT   deloc     1.251  0.020  1.251

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
 019  OXT   C21  O76   126.42  3.000
 019  OXT   C21  N74   116.02  3.000
 019  O76   C21  N74   117.57  3.000
 019  C95   N74  C75   116.82  3.000
 019  C95   N74  C21   120.28  3.000
 019  C75   N74  C21   121.34  3.000
 019  H752  C75  H751  106.96  3.000
 019  H752  C75  C77   109.29  3.000
 019  H751  C75  C77   108.52  3.000
 019  H752  C75  N74   107.96  3.000
 019  H751  C75  N74   111.46  3.000
 019  C77   C75  N74   112.50  3.000
 019  N83   C77  C80   114.63  3.000
 019  N83   C77  C75   119.73  3.000
 019  C80   C77  C75   125.64  3.000
 019  H80   C80  S81   121.73  3.000
 019  H80   C80  C77   128.10  3.000
 019  S81   C80  C77   110.16  3.000
 019  C82   S81  C80    89.27  3.000
 019  C85   C82  N83   124.52  3.000
 019  C85   C82  S81   121.69  3.000
 019  N83   C82  S81   113.72  3.000
 019  C82   N83  C77   112.21  3.000
 019  H85   C85  C90   108.78  3.000
 019  H85   C85  C86   108.28  3.000
 019  C90   C85  C86   111.15  3.000
 019  H85   C85  C82   105.88  3.000
 019  C90   C85  C82   112.54  3.000
 019  C86   C85  C82   109.99  3.000
 019  H863  C86  H862  108.13  3.000
 019  H863  C86  H861  108.09  3.000
 019  H862  C86  H861  107.83  3.000
 019  H863  C86  C85   111.37  3.000
 019  H862  C86  C85   110.28  3.000
 019  H861  C86  C85   111.02  3.000
 019  H903  C90  H902  107.10  3.000
 019  H903  C90  H901  108.18  3.000
 019  H902  C90  H901  107.92  3.000
 019  H903  C90  C85   111.54  3.000
 019  H902  C90  C85   110.06  3.000
 019  H901  C90  C85   111.85  3.000
 019  H953  C95  H952  107.26  3.000
 019  H953  C95  H951  107.70  3.000
 019  H952  C95  H951  107.13  3.000
 019  H953  C95  N74   111.70  3.000
 019  H952  C95  N74   109.50  3.000
 019  H951  C95  N74   113.28  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
 019  CONST_01  C82   S81  C80  C77    0.00   0.0  0
 019  CONST_02  S81   C82  N83  C77    0.00   0.0  0
 019  CONST_03  C82   N83  C77  C80    0.00   0.0  0
 019  CONST_04  N83   C82  S81  C80    0.00   0.0  0
 019  CONST_05  N83   C77  C80  S81    0.00   0.0  0
 019  CONST_06  S81   C80  C77  C75  180.00   0.0  0
 019  CONST_07  C82   N83  C77  C75  180.00   0.0  0
 019  CONST_08  C85   C82  N83  C77  180.00   0.0  0
 019  CONST_09  C85   C82  S81  C80  180.00   0.0  0
 019  CONST_10  H80   C80  S81  C82  180.00   0.0  0
 019  Var_01    C80   C77  C75  N74  118.87  30.0  2
 019  Var_02    C86   C85  C82  S81  -87.81  30.0  2
 019  Var_03    C77   C75  N74  C21  121.05  30.0  3
 019  Var_04    H861  C86  C85  C82   64.05  30.0  3
 019  Var_05    H901  C90  C85  C82   55.47  30.0  3
 019  Var_06    O76   C21  N74  C75   -9.29  30.0  3
 019  Var_07    H951  C95  N74  C21   74.19  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
 019  plan-1  C75  0.020
 019  plan-1  C77  0.020
 019  plan-1  C80  0.020
 019  plan-1  S81  0.020
 019  plan-1  C82  0.020
 019  plan-1  N83  0.020
 019  plan-1  C85  0.020
 019  plan-1  H80  0.020
 019  plan-2  C21  0.020
 019  plan-2  N74  0.020
 019  plan-2  O76  0.020
 019  plan-2  OXT  0.020

