# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:25:34 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: N,beta,beta-trimethyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](C(O)=O)C(C)(C)c1ccccc1
#
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
 4SJ  4SJ  N,beta,beta-trimethyl-L-phenylalanine  L-peptide  31  15  .  2017-07-04  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4SJ
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
 4SJ  CD1  C  CR16   0  -0.299  -0.8157  38.4035  19.4900
 4SJ  CG   C  CR6    0   0.145  -2.1666  38.0448  19.5471
 4SJ  CD2  C  CR16   0  -0.320  -2.9754  38.7450  20.4412
 4SJ  CB   C  CT     0  -0.183  -2.7012  36.9364  18.6369
 4SJ  CA   C  CH1    0  -0.103  -2.5629  37.4221  17.1610
 4SJ  C    C  C      0   0.396  -3.0018  36.3301  16.1437
 4SJ  CE1  C  CR16   0  -0.242  -0.2968  39.4073  20.2928
 4SJ  O    O  O      0  -0.594  -4.2050  36.2798  15.8254
 4SJ  N    N  NH1    0  -0.593  -3.3011  38.6567  16.9744
 4SJ  CN   C  CH3    0  -0.521  -3.0107  39.3074  15.7145
 4SJ  CB1  C  CH3    0  -0.632  -1.8565  35.6760  18.8708
 4SJ  CB2  C  CH3    0  -0.659  -4.1524  36.5885  18.9702
 4SJ  CZ   C  CR16   0  -0.274  -1.1188  40.0911  21.1809
 4SJ  CE2  C  CR16   0  -0.237  -2.4609  39.7544  21.2487
 4SJ  H1   H  HCR6   0   0.247  -0.1510  37.8938  18.8032
 4SJ  H3   H  HCR6   0   0.248  -4.0284  38.5128  20.5217
 4SJ  H5   H  HCH1   0   0.172  -1.4837  37.5834  16.9891
 4SJ  H6   H  HCR6   0   0.247   0.7543  39.6580  20.2243
 4SJ  H32  H  HNH1   0   0.341  -3.0537  39.2978  17.7182
 4SJ  H34  H  HCH3   0   0.223  -3.4753  40.2939  15.6958
 4SJ  H35  H  HCH3   0   0.181  -1.9363  39.4419  15.5175
 4SJ  H36  H  HCH3   0   0.218  -3.4266  38.7375  14.8829
 4SJ  H37  H  HCH3   0   0.220  -1.8586  35.4153  19.9307
 4SJ  H38  H  HCH3   0   0.229  -2.2568  34.8259  18.3204
 4SJ  H39  H  HCH3   0   0.222  -0.8193  35.8053  18.5605
 4SJ  H40  H  HCH3   0   0.215  -4.2522  36.3001  20.0185
 4SJ  H41  H  HCH3   0   0.222  -4.8357  37.4154  18.7795
 4SJ  H42  H  HCH3   0   0.238  -4.4861  35.7464  18.3675
 4SJ  H43  H  HCR6   0   0.248  -0.7163  40.8753  21.8091
 4SJ  H44  H  HCR6   0   0.248  -3.1193  40.2771  21.9313
 4SJ  OXT  O  OC    -1  -0.606  -2.0934  35.5784  15.7326

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
 4SJ  CN   N    single    1.447  0.020  1.447
 4SJ  O    C    deloc     1.231  0.020  1.231
 4SJ  C    CA   single    1.525  0.021  1.525
 4SJ  N    CA   single    1.458  0.019  1.458
 4SJ  CA   CB   single    1.530  0.020  1.530
 4SJ  CB   CB1  single    1.535  0.020  1.535
 4SJ  CB   CB2  single    1.529  0.020  1.529
 4SJ  CB   CG   single    1.531  0.020  1.531
 4SJ  CD1  CG   aromatic  1.399  0.020  1.399
 4SJ  CD1  CE1  aromatic  1.386  0.020  1.386
 4SJ  CG   CD2  aromatic  1.394  0.020  1.394
 4SJ  CE1  CZ   aromatic  1.390  0.020  1.390
 4SJ  CD2  CE2  aromatic  1.391  0.020  1.391
 4SJ  CZ   CE2  aromatic  1.385  0.020  1.385
 4SJ  CD1  H1   single    0.930  0.020  1.080
 4SJ  CD2  H3   single    0.930  0.020  1.080
 4SJ  CA   H5   single    0.970  0.020  1.090
 4SJ  CE1  H6   single    0.930  0.020  1.080
 4SJ  N    H32  single    0.890  0.020  1.040
 4SJ  CN   H34  single    0.970  0.020  1.090
 4SJ  CN   H35  single    0.970  0.020  1.090
 4SJ  CN   H36  single    0.970  0.020  1.090
 4SJ  CB1  H37  single    0.970  0.020  1.090
 4SJ  CB1  H38  single    0.970  0.020  1.090
 4SJ  CB1  H39  single    0.970  0.020  1.090
 4SJ  CB2  H40  single    0.970  0.020  1.090
 4SJ  CB2  H41  single    0.970  0.020  1.090
 4SJ  CB2  H42  single    0.970  0.020  1.090
 4SJ  CZ   H43  single    0.930  0.020  1.080
 4SJ  CE2  H44  single    0.930  0.020  1.080
 4SJ  C    OXT  deloc     1.249  0.020  1.249

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
 4SJ  H1   CD1  CE1  118.57  3.000
 4SJ  H1   CD1  CG   119.86  3.000
 4SJ  CE1  CD1  CG   121.57  3.000
 4SJ  CB   CG   CD2  122.85  3.000
 4SJ  CD2  CG   CD1  117.24  3.000
 4SJ  CB   CG   CD1  119.91  3.000
 4SJ  H3   CD2  CE2  118.21  3.000
 4SJ  H3   CD2  CG   120.32  3.000
 4SJ  CE2  CD2  CG   121.47  3.000
 4SJ  CB2  CB   CB1  107.59  3.000
 4SJ  CB2  CB   CA   111.18  3.000
 4SJ  CB1  CB   CA   110.55  3.000
 4SJ  CB2  CB   CG   111.50  3.000
 4SJ  CB1  CB   CG   108.17  3.000
 4SJ  CA   CB   CG   107.83  3.000
 4SJ  H5   CA   N    110.66  3.000
 4SJ  H5   CA   C    106.05  3.000
 4SJ  N    CA   C    111.00  2.800
 4SJ  H5   CA   CB   106.22  3.000
 4SJ  N    CA   CB   110.50  1.700
 4SJ  C    CA   CB   110.10  1.900
 4SJ  OXT  C    O    126.46  3.000
 4SJ  OXT  C    CA   115.63  3.000
 4SJ  O    C    CA   120.80  1.700
 4SJ  H6   CE1  CZ   120.04  3.000
 4SJ  H6   CE1  CD1  119.63  3.000
 4SJ  CZ   CE1  CD1  120.33  3.000
 4SJ  H32  N    CN   107.80  3.000
 4SJ  H32  N    CA   108.66  3.000
 4SJ  CN   N    CA   113.11  3.000
 4SJ  H36  CN   H35  107.44  3.000
 4SJ  H36  CN   H34  107.29  3.000
 4SJ  H35  CN   H34  107.59  3.000
 4SJ  H36  CN   N    110.63  3.000
 4SJ  H35  CN   N    113.99  3.000
 4SJ  H34  CN   N    109.64  3.000
 4SJ  H39  CB1  H38  107.36  3.000
 4SJ  H39  CB1  H37  107.85  3.000
 4SJ  H38  CB1  H37  107.68  3.000
 4SJ  H39  CB1  CB   112.50  3.000
 4SJ  H38  CB1  CB   111.20  3.000
 4SJ  H37  CB1  CB   110.06  3.000
 4SJ  H42  CB2  H41  107.34  3.000
 4SJ  H42  CB2  H40  107.43  3.000
 4SJ  H41  CB2  H40  108.13  3.000
 4SJ  H42  CB2  CB   110.27  3.000
 4SJ  H41  CB2  CB   112.60  3.000
 4SJ  H40  CB2  CB   110.86  3.000
 4SJ  H43  CZ   CE2  120.53  3.000
 4SJ  H43  CZ   CE1  120.48  3.000
 4SJ  CE2  CZ   CE1  118.99  3.000
 4SJ  H44  CE2  CZ   120.17  3.000
 4SJ  H44  CE2  CD2  119.43  3.000
 4SJ  CZ   CE2  CD2  120.41  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
 4SJ  CONST_01  CE2  CD2  CG   CD1     0.00   0.0  0
 4SJ  CONST_02  CE2  CZ   CE1  CD1     0.00   0.0  0
 4SJ  CONST_03  CZ   CE1  CD1  CG      0.00   0.0  0
 4SJ  CONST_04  CZ   CE2  CD2  CG      0.00   0.0  0
 4SJ  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 4SJ  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 4SJ  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 4SJ  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 4SJ  CONST_09  H3   CD2  CG   CD1   180.00   0.0  0
 4SJ  CONST_10  H43  CZ   CE1  CD1   180.00   0.0  0
 4SJ  CONST_11  H6   CE1  CD1  CG    180.00   0.0  0
 4SJ  CONST_12  H44  CE2  CD2  CG    180.00   0.0  0
 4SJ  CONST_13  H1   CD1  CG   CD2   180.00   0.0  0
 4SJ  Var_01    CA   CB   CG   CD1   -64.38  30.0  2
 4SJ  Var_02    H37  CB1  CB   CG     55.09  30.0  3
 4SJ  Var_03    H40  CB2  CB   CG    -56.62  30.0  3
 4SJ  Var_04    H34  CN   N    CA   -171.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4SJ  chir_01  CA  C  N  CB  negativ

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
 4SJ  plan-1  CD1  0.020
 4SJ  plan-1  CG   0.020
 4SJ  plan-1  CD2  0.020
 4SJ  plan-1  CB   0.020
 4SJ  plan-1  CE1  0.020
 4SJ  plan-1  CZ   0.020
 4SJ  plan-1  CE2  0.020
 4SJ  plan-1  H1   0.020
 4SJ  plan-1  H3   0.020
 4SJ  plan-1  H6   0.020
 4SJ  plan-1  H43  0.020
 4SJ  plan-1  H44  0.020
 4SJ  plan-2  CA   0.020
 4SJ  plan-2  C    0.020
 4SJ  plan-2  O    0.020
 4SJ  plan-2  OXT  0.020

