# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:51:25 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: tert-butyl L-glutaminate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O
#
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
 BGT  BGT  'tert-butyl L-glutaminate '  ligand  32  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGT
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
 BGT  CB    C  CH2   0  -0.426  -1.2641   0.1173  -0.1067
 BGT  CG    C  CH2   0  -0.576  -2.6509   0.2242   0.5030
 BGT  CD    C  C     0   0.522  -3.6210  -0.8154  -0.0198
 BGT  OE1   O  O     0  -0.496  -3.2952  -1.6924  -0.8074
 BGT  NE2   N  NH2   0  -0.806  -4.8714  -0.6979   0.4568
 BGT  CT    C  CT    0   0.186   2.9497  -0.5992   0.0432
 BGT  C1    C  CH3   0  -0.672   4.0485   0.4386   0.2368
 BGT  C2    C  CH3   0  -0.673   2.8997  -1.1156  -1.3888
 BGT  C3    C  CH3   0  -0.659   3.1561  -1.7605   1.0077
 BGT  C     C  C     0   0.581   1.0733   0.9679  -0.1424
 BGT  O     O  O     0  -0.451   1.5560   1.6370  -1.0224
 BGT  OXT   O  O2    0  -0.473   1.6516  -0.0678   0.4400
 BGT  N     N  NH2   0  -0.776  -0.8488   2.5194   0.1359
 BGT  CA    C  CH1   0  -0.208  -0.3244   1.2066   0.4285
 BGT  HB1   H  HCH2  0   0.235  -1.3242   0.2045  -1.1957
 BGT  HB2   H  HCH2  0   0.247  -0.8399  -0.8641   0.1081
 BGT  HG1   H  HCH2  0   0.266  -2.5892   0.1186   1.5913
 BGT  HG2   H  HCH2  0   0.272  -3.0628   1.2197   0.3252
 BGT  HE21  H  HNH2  0   0.405  -5.1288   0.0303   1.1003
 BGT  HE22  H  HNH2  0   0.396  -5.5896  -1.3453   0.1769
 BGT  H11   H  HCH3  0   0.246   4.0069   1.2364  -0.5008
 BGT  H12   H  HCH3  0   0.237   4.0001   0.8802   1.2335
 BGT  H13   H  HCH3  0   0.236   5.0190  -0.0506   0.1439
 BGT  H21   H  HCH3  0   0.238   3.8334  -1.6326  -1.6136
 BGT  H22   H  HCH3  0   0.237   2.0868  -1.8322  -1.5193
 BGT  H23   H  HCH3  0   0.246   2.7821  -0.3161  -2.1174
 BGT  H31   H  HCH3  0   0.238   3.1890  -1.4165   2.0426
 BGT  H32   H  HCH3  0   0.238   2.3594  -2.4992   0.9137
 BGT  H33   H  HCH3  0   0.231   4.1015  -2.2565   0.7904
 BGT  HN1   H  HNH2  0   0.354  -0.2522   3.2343   0.5319
 BGT  HN2   H  HNH2  0   0.343  -0.8522   2.6759  -0.8651
 BGT  HA    H  HCH1  0   0.261  -0.2598   1.0984   1.5163

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
 BGT  CB   CG    single  1.519  0.020  1.519
 BGT  CB   CA    single  1.535  0.020  1.535
 BGT  CB   HB1   single  0.970  0.020  1.090
 BGT  CB   HB2   single  0.970  0.020  1.090
 BGT  CG   CD    single  1.515  0.020  1.515
 BGT  CG   HG1   single  0.970  0.020  1.090
 BGT  CG   HG2   single  0.970  0.020  1.090
 BGT  CD   OE1   double  1.223  0.020  1.223
 BGT  CD   NE2   single  1.343  0.020  1.343
 BGT  NE2  HE21  single  0.860  0.020  1.020
 BGT  NE2  HE22  single  0.860  0.020  1.020
 BGT  CT   C1    single  1.524  0.020  1.524
 BGT  CT   C2    single  1.523  0.020  1.523
 BGT  CT   C3    single  1.524  0.020  1.524
 BGT  CT   OXT   single  1.458  0.020  1.458
 BGT  C1   H11   single  0.970  0.020  1.090
 BGT  C1   H12   single  0.970  0.020  1.090
 BGT  C1   H13   single  0.970  0.020  1.090
 BGT  C2   H21   single  0.970  0.020  1.090
 BGT  C2   H22   single  0.970  0.020  1.090
 BGT  C2   H23   single  0.970  0.020  1.090
 BGT  C3   H31   single  0.970  0.020  1.090
 BGT  C3   H32   single  0.970  0.020  1.090
 BGT  C3   H33   single  0.970  0.020  1.090
 BGT  C    O     double  1.206  0.020  1.206
 BGT  C    OXT   single  1.321  0.020  1.321
 BGT  C    CA    single  1.529  0.020  1.529
 BGT  N    CA    single  1.444  0.020  1.444
 BGT  N    HN1   single  0.890  0.020  1.040
 BGT  N    HN2   single  0.890  0.020  1.040
 BGT  CA   HA    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
 BGT  HB2   CB   HB1   106.80  3.000
 BGT  HB2   CB   CA    109.38  3.000
 BGT  HB1   CB   CA    108.91  3.000
 BGT  HB2   CB   CG    109.84  3.000
 BGT  HB1   CB   CG    110.11  3.000
 BGT  CA    CB   CG    111.66  3.000
 BGT  HG2   CG   HG1   105.72  3.000
 BGT  HG2   CG   CD    109.14  3.000
 BGT  HG1   CG   CD    108.23  3.000
 BGT  HG2   CG   CB    110.08  3.000
 BGT  HG1   CG   CB    109.92  3.000
 BGT  CD    CG   CB    113.45  3.000
 BGT  NE2   CD   OE1   122.63  3.000
 BGT  NE2   CD   CG    114.44  3.000
 BGT  OE1   CD   CG    122.94  3.000
 BGT  HE22  NE2  HE21  117.47  3.000
 BGT  HE22  NE2  CD    120.61  3.000
 BGT  HE21  NE2  CD    121.92  3.000
 BGT  OXT   CT   C3    103.07  3.000
 BGT  OXT   CT   C2    110.50  3.000
 BGT  C3    CT   C2    109.95  3.000
 BGT  OXT   CT   C1    111.06  3.000
 BGT  C3    CT   C1    109.94  3.000
 BGT  C2    CT   C1    111.96  3.000
 BGT  H13   C1   H12   107.38  3.000
 BGT  H13   C1   H11   107.78  3.000
 BGT  H12   C1   H11   108.73  3.000
 BGT  H13   C1   CT    108.98  3.000
 BGT  H12   C1   CT    111.08  3.000
 BGT  H11   C1   CT    112.71  3.000
 BGT  H23   C2   H22   108.78  3.000
 BGT  H23   C2   H21   107.63  3.000
 BGT  H22   C2   H21   107.56  3.000
 BGT  H23   C2   CT    112.58  3.000
 BGT  H22   C2   CT    111.06  3.000
 BGT  H21   C2   CT    109.05  3.000
 BGT  H33   C3   H32   107.96  3.000
 BGT  H33   C3   H31   107.86  3.000
 BGT  H32   C3   H31   108.50  3.000
 BGT  H33   C3   CT    109.77  3.000
 BGT  H32   C3   CT    111.27  3.000
 BGT  H31   C3   CT    111.36  3.000
 BGT  CA    C    OXT   110.97  3.000
 BGT  CA    C    O     123.49  3.000
 BGT  OXT   C    O     125.53  3.000
 BGT  C     OXT  CT    123.74  3.000
 BGT  HN2   N    HN1   106.23  3.000
 BGT  HN2   N    CA    110.00  3.000
 BGT  HN1   N    CA    110.43  3.000
 BGT  HA    CA   N     108.22  3.000
 BGT  HA    CA   C     107.56  3.000
 BGT  N     CA   C     113.48  3.000
 BGT  HA    CA   CB    108.20  3.000
 BGT  N     CA   CB    110.63  3.000
 BGT  C     CA   CB    108.59  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
 BGT  CONST_01  HE21  NE2  CD   CG    0.00   0.0  0
 BGT  CONST_02  HE22  NE2  CD   CG  180.00   0.0  0
 BGT  Var_01    OE1   CD   CG   CB    3.33  30.0  3
 BGT  Var_02    CA    CB   CG   CD  178.79  30.0  1
 BGT  Var_03    O     C    OXT  CT   -3.44  30.0  1
 BGT  Var_04    H21   C2   CT   C1   63.56  30.0  3
 BGT  Var_05    H31   C3   CT   C1   56.66  30.0  3
 BGT  Var_06    H11   C1   CT   C2   51.32  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
 BGT  chir_01  CA  CB  C  N  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
 BGT  plan-1  CG    0.020
 BGT  plan-1  CD    0.020
 BGT  plan-1  OE1   0.020
 BGT  plan-1  NE2   0.020
 BGT  plan-1  HE21  0.020
 BGT  plan-1  HE22  0.020
 BGT  plan-2  C     0.020
 BGT  plan-2  O     0.020
 BGT  plan-2  OXT   0.020
 BGT  plan-2  CA    0.020

