# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 11:45:55 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: N-acetyl-L-alpha-aspartyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=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
 QRG  QRG  N-acetyl-L-alpha-aspartyl-L-methionine  peptide  36  20  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QRG
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
 QRG  CAO   C  C      0   0.520  19.3906  43.2085  45.8272
 QRG  OAC   O  O      0  -0.503  18.1733  43.1712  45.9554
 QRG  CAB   C  CH3    0  -0.776  20.3004  42.2480  46.5521
 QRG  NAL   N  NH1    0  -0.622  20.0024  44.1122  45.0471
 QRG  CAT   C  CH1    0  -0.190  19.2709  45.0694  44.2595
 QRG  CAR   C  C      0   0.558  18.4614  44.3723  43.1678
 QRG  OAF   O  O      0  -0.498  18.8196  43.3217  42.6564
 QRG  CAK   C  CH2    0  -0.609  20.2416  46.0607  43.6267
 QRG  CAP   C  C      0   0.416  20.9369  47.0035  44.6387
 QRG  OAG   O  O      0  -0.605  22.0544  47.4342  44.2971
 QRG  OAD   O  OC    -1  -0.596  20.3066  47.2780  45.6773
 QRG  N     N  NH1    0  -0.643  17.3530  45.0307  42.8017
 QRG  CA    C  CH1    0  -0.132  16.6088  44.6909  41.6081
 QRG  C     C  C      0   0.402  17.4631  44.8087  40.3161
 QRG  O     O  O     -1  -0.603  17.1514  44.0271  39.3965
 QRG  CB    C  CH2    0  -0.459  15.3941  45.6225  41.5355
 QRG  CG    C  CH2    0  -0.566  14.4091  45.2624  40.4348
 QRG  SD    S  S2     0  -0.046  12.8881  46.2526  40.4836
 QRG  CE    C  CH3    0  -0.766  13.5020  47.8547  39.9152
 QRG  OXT   O  OC     0  -0.597  18.3355  45.6948  40.2982
 QRG  HAB   H  HCH3   0   0.262  20.1386  42.3359  47.6263
 QRG  HABA  H  HCH3   0   0.262  20.0478  41.2261  46.2693
 QRG  HABB  H  HCH3   0   0.247  21.3573  42.4098  46.3485
 QRG  HNAL  H  HNH1   0   0.398  21.0015  44.0619  44.9312
 QRG  HAT   H  HCH1   0   0.255  18.5934  45.6253  44.9129
 QRG  HAK   H  HCH2   0   0.229  20.9856  45.5238  43.0305
 QRG  HAKA  H  HCH2   0   0.252  19.6885  46.6841  42.9162
 QRG  HN    H  HNH1   0   0.390  17.1687  45.9234  43.2332
 QRG  HA    H  HCH1   0   0.219  16.2477  43.6619  41.6990
 QRG  HB    H  HCH2   0   0.239  14.8675  45.5891  42.4937
 QRG  HBA   H  HCH2   0   0.235  15.7442  46.6512  41.4040
 QRG  HG    H  HCH2   0   0.268  14.8508  45.3540  39.4428
 QRG  HGA   H  HCH2   0   0.268  14.0807  44.2268  40.5451
 QRG  HE    H  HCH3   0   0.271  12.6436  48.5182  39.8239
 QRG  HEA   H  HCH3   0   0.260  14.2041  48.2966  40.6198
 QRG  HEB   H  HCH3   0   0.259  13.9770  47.7656  38.9389

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
 QRG  O    C     deloc   1.231  0.020  1.231
 QRG  OXT  C     deloc   1.244  0.020  1.244
 QRG  C    CA    single  1.525  0.021  1.525
 QRG  CA   N     single  1.458  0.019  1.458
 QRG  N    CAR   single  1.340  0.020  1.340
 QRG  N    HN    single  0.860  0.020  1.020
 QRG  CB   CA    single  1.521  0.033  1.521
 QRG  CA   HA    single  0.970  0.020  0.970
 QRG  CG   CB    single  1.520  0.020  1.520
 QRG  CB   HB    single  0.970  0.020  1.090
 QRG  CB   HBA   single  0.970  0.020  1.090
 QRG  CE   SD    single  1.807  0.020  1.807
 QRG  SD   CG    single  1.816  0.020  1.816
 QRG  CE   HE    single  0.970  0.020  1.090
 QRG  CE   HEA   single  0.970  0.020  1.090
 QRG  CE   HEB   single  0.970  0.020  1.090
 QRG  CG   HG    single  0.970  0.020  1.090
 QRG  CG   HGA   single  0.970  0.020  1.090
 QRG  CAO  CAB   single  1.509  0.020  1.509
 QRG  CAB  HAB   single  0.970  0.020  1.090
 QRG  CAB  HABA  single  0.970  0.020  1.090
 QRG  CAB  HABB  single  0.970  0.020  1.090
 QRG  CAO  OAC   double  1.225  0.020  1.225
 QRG  CAP  OAD   deloc   1.245  0.020  1.245
 QRG  OAF  CAR   double  1.222  0.020  1.222
 QRG  CAP  OAG   deloc   1.245  0.020  1.245
 QRG  CAK  CAT   single  1.525  0.020  1.525
 QRG  CAK  CAP   single  1.548  0.020  1.548
 QRG  CAK  HAK   single  0.970  0.020  1.090
 QRG  CAK  HAKA  single  0.970  0.020  1.090
 QRG  CAT  NAL   single  1.439  0.020  1.439
 QRG  NAL  CAO   single  1.342  0.020  1.342
 QRG  NAL  HNAL  single  0.860  0.020  1.020
 QRG  CAR  CAT   single  1.527  0.020  1.527
 QRG  CAT  HAT   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
 QRG  NAL   CAO  CAB   115.68  3.000
 QRG  NAL   CAO  OAC   122.33  3.000
 QRG  CAB   CAO  OAC   121.99  3.000
 QRG  HABB  CAB  HABA  108.41  3.000
 QRG  HABB  CAB  HAB   108.45  3.000
 QRG  HABA  CAB  HAB   107.27  3.000
 QRG  HABB  CAB  CAO   113.65  3.000
 QRG  HABA  CAB  CAO   109.42  3.000
 QRG  HAB   CAB  CAO   109.44  3.000
 QRG  HNAL  NAL  CAT   118.33  3.000
 QRG  HNAL  NAL  CAO   119.06  3.000
 QRG  CAT   NAL  CAO   122.31  3.000
 QRG  HAT   CAT  CAK   108.18  3.000
 QRG  HAT   CAT  CAR   109.32  3.000
 QRG  CAK   CAT  CAR   109.72  3.000
 QRG  HAT   CAT  NAL   109.03  3.000
 QRG  CAR   CAT  NAL   110.91  3.000
 QRG  CAK   CAT  NAL   109.63  3.000
 QRG  N     CAR  OAF   123.40  3.000
 QRG  OAF   CAR  CAT   122.41  3.000
 QRG  N     CAR  CAT   114.16  3.000
 QRG  HAKA  CAK  HAK   105.62  3.000
 QRG  HAKA  CAK  CAP   107.71  3.000
 QRG  HAK   CAK  CAP   110.46  3.000
 QRG  HAKA  CAK  CAT   108.53  3.000
 QRG  HAK   CAK  CAT   109.88  3.000
 QRG  CAP   CAK  CAT   114.24  3.000
 QRG  OAD   CAP  OAG   127.35  3.000
 QRG  OAG   CAP  CAK   115.74  3.000
 QRG  OAD   CAP  CAK   116.87  3.000
 QRG  HN    N    CA    117.83  3.000
 QRG  HN    N    CAR   117.97  3.000
 QRG  CA    N    CAR   122.36  3.000
 QRG  HA    CA   CB    109.00  3.000
 QRG  HA    CA   C     110.00  3.000
 QRG  CB    CA   C     110.50  1.500
 QRG  HA    CA   N     110.00  3.000
 QRG  CB    CA   N     110.40  1.500
 QRG  C     CA   N     111.00  2.800
 QRG  OXT   C    O     127.70  3.000
 QRG  OXT   C    CA    120.80  1.700
 QRG  O     C    CA    120.80  1.700
 QRG  HBA   CB   HB    106.74  3.000
 QRG  HBA   CB   CG    110.05  3.000
 QRG  HB    CB   CG    108.37  3.000
 QRG  HBA   CB   CA    108.87  3.000
 QRG  HB    CB   CA    108.76  3.000
 QRG  CG    CB   CA    113.82  3.000
 QRG  HGA   CG   HG    107.07  3.000
 QRG  HGA   CG   SD    105.23  3.000
 QRG  HG    CG   SD    108.56  3.000
 QRG  HGA   CG   CB    110.26  3.000
 QRG  HG    CG   CB    112.12  3.000
 QRG  SD    CG   CB    113.21  3.000
 QRG  CE    SD   CG    100.98  3.000
 QRG  HEB   CE   HEA   109.39  3.000
 QRG  HEB   CE   HE    108.57  3.000
 QRG  HEA   CE   HE    108.38  3.000
 QRG  HEB   CE   SD    110.95  3.000
 QRG  HEA   CE   SD    112.05  3.000
 QRG  HE    CE   SD    107.39  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
 QRG  CONST_01  CAT   NAL  CAO  OAC    0.00   0.0  0
 QRG  CONST_02  CAT   NAL  CAO  CAB  180.00   0.0  0
 QRG  CONST_03  CA    N    CAR  CAT  180.00   0.0  0
 QRG  CONST_04  CA    N    CAR  OAF    0.00   0.0  0
 QRG  CONST_05  HNAL  NAL  CAO  OAC  180.00   0.0  0
 QRG  CONST_06  HN    N    CAR  CAT    0.00   0.0  0
 QRG  Var_01    OAD   CAP  CAK  CAT  -29.13  30.0  3
 QRG  Var_02    SD    CG   CB   CA   173.34  30.0  1
 QRG  Var_03    HAB   CAB  CAO  OAC  -57.94  30.0  3
 QRG  Var_04    HE    CE   SD   CG   175.30  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
 QRG  chir_01  CAT  CAK  NAL  CAR  positiv
 QRG  chir_02  CA   N    CB   C    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
 QRG  plan-1  CAO   0.020
 QRG  plan-1  OAC   0.020
 QRG  plan-1  CAB   0.020
 QRG  plan-1  NAL   0.020
 QRG  plan-1  CAT   0.020
 QRG  plan-1  HNAL  0.020
 QRG  plan-2  CAT   0.020
 QRG  plan-2  CAR   0.020
 QRG  plan-2  OAF   0.020
 QRG  plan-2  N     0.020
 QRG  plan-2  CA    0.020
 QRG  plan-2  HN    0.020
 QRG  plan-3  CAK   0.020
 QRG  plan-3  CAP   0.020
 QRG  plan-3  OAG   0.020
 QRG  plan-3  OAD   0.020
 QRG  plan-4  CA    0.020
 QRG  plan-4  C     0.020
 QRG  plan-4  O     0.020
 QRG  plan-4  OXT   0.020

