# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 18:07:50 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: N~6~-butanoyl-L-lysine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)NCCCC[C@H](N)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
 BTK  BTK  'N~6~-butanoyl-L-lysine   '  L-peptide  34  15  .  2012-08-28  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_BTK
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
 BTK  C     C  C      0   0.412  -4.6747  -10.5450  -5.3977
 BTK  N     N  NH2    0  -0.814  -5.3260   -8.1634  -5.1749
 BTK  O     O  O      0  -0.603  -5.8078  -10.6926  -5.9000
 BTK  CA    C  CH1    0  -0.217  -4.2024   -9.0900  -5.1373
 BTK  CB    C  CH2    0  -0.396  -3.4458   -8.9543  -3.8187
 BTK  CD    C  CH2    0  -0.432  -1.9774   -7.4364  -2.3674
 BTK  CE    C  CH2    0  -0.308  -2.6754   -7.7516  -1.0463
 BTK  CG    C  CH2    0  -0.432  -2.8656   -7.5607  -3.6022
 BTK  NZ    N  NH1    0  -0.613  -3.8640   -6.9632  -0.8046
 BTK  CAA   C  CH3    0  -0.663  -5.5169   -5.8466   2.2308
 BTK  OAD   O  O      0  -0.495  -2.8135   -5.1468   0.0253
 BTK  CAF   C  CH2    0  -0.436  -6.1163   -5.7752   0.8338
 BTK  CAJ   C  CH2    0  -0.557  -5.2121   -5.0666  -0.1785
 BTK  CAN   C  C      0   0.510  -3.8463   -5.7106  -0.3131
 BTK  OXT   O  OC    -1  -0.606  -3.8611  -11.4492  -5.1244
 BTK  H     H  HNH2   0   0.329  -5.0147   -7.2484  -5.4719
 BTK  H2    H  HNH2   0   0.331  -5.9788   -8.4938  -5.8735
 BTK  HA    H  HCH1   0   0.187  -3.4743   -8.8803  -5.9433
 BTK  HB2   H  HCH2   0   0.199  -4.1249   -9.2102  -2.9978
 BTK  HB3   H  HCH2   0   0.203  -2.6343   -9.6846  -3.7956
 BTK  HD2   H  HCH2   0   0.225  -1.5663   -6.4250  -2.3191
 BTK  HD3   H  HCH2   0   0.219  -1.1217   -8.1129  -2.4576
 BTK  HE2   H  HCH2   0   0.245  -2.9733   -8.7999  -1.0153
 BTK  HE3   H  HCH2   0   0.247  -1.9794   -7.6032  -0.2201
 BTK  HG2   H  HCH2   0   0.214  -2.2730   -7.2812  -4.4799
 BTK  HG3   H  HCH2   0   0.209  -3.6722   -6.8241  -3.5391
 BTK  HNZ   H  HNH1   0   0.399  -4.7392   -7.3294  -1.1436
 BTK  HAA   H  HCH3   0   0.232  -6.2135   -6.3099   2.9296
 BTK  HAAA  H  HCH3   0   0.222  -4.5984   -6.4356   2.2496
 BTK  HAAB  H  HCH3   0   0.221  -5.2812   -4.8510   2.6105
 BTK  HAF   H  HCH2   0   0.224  -6.3573   -6.7811   0.4814
 BTK  HAFA  H  HCH2   0   0.236  -7.0652   -5.2362   0.8736
 BTK  HAJ   H  HCH2   0   0.260  -5.7006   -5.0551  -1.1573
 BTK  HAJA  H  HCH2   0   0.248  -5.0680   -4.0277   0.1210

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
 BTK  C    O     deloc   1.231  0.020  1.231
 BTK  C    CA    single  1.525  0.021  1.525
 BTK  C    OXT   deloc   1.247  0.020  1.247
 BTK  N    CA    single  1.458  0.019  1.458
 BTK  N    H     single  0.860  0.020  0.860
 BTK  N    H2    single  0.890  0.020  1.040
 BTK  CA   CB    single  1.530  0.020  1.530
 BTK  CA   HA    single  0.970  0.020  0.970
 BTK  CB   CG    single  1.525  0.020  1.525
 BTK  CB   HB2   single  0.970  0.020  1.090
 BTK  CB   HB3   single  0.970  0.020  1.090
 BTK  CD   CE    single  1.527  0.020  1.527
 BTK  CD   CG    single  1.526  0.020  1.526
 BTK  CD   HD2   single  0.970  0.020  1.090
 BTK  CD   HD3   single  0.970  0.020  1.090
 BTK  CE   NZ    single  1.447  0.020  1.447
 BTK  CE   HE2   single  0.970  0.020  1.090
 BTK  CE   HE3   single  0.970  0.020  1.090
 BTK  CG   HG2   single  0.970  0.020  1.090
 BTK  CG   HG3   single  0.970  0.020  1.090
 BTK  NZ   CAN   single  1.346  0.020  1.346
 BTK  NZ   HNZ   single  0.860  0.020  1.020
 BTK  CAA  CAF   single  1.522  0.020  1.522
 BTK  CAA  HAA   single  0.970  0.020  1.090
 BTK  CAA  HAAA  single  0.970  0.020  1.090
 BTK  CAA  HAAB  single  0.970  0.020  1.090
 BTK  OAD  CAN   double  1.224  0.020  1.224
 BTK  CAF  CAJ   single  1.531  0.020  1.531
 BTK  CAF  HAF   single  0.970  0.020  1.090
 BTK  CAF  HAFA  single  0.970  0.020  1.090
 BTK  CAJ  CAN   single  1.516  0.020  1.516
 BTK  CAJ  HAJ   single  0.970  0.020  1.090
 BTK  CAJ  HAJA  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
 BTK  OXT   C    CA    116.40  3.000
 BTK  OXT   C    O     126.50  3.000
 BTK  CA    C    O     120.80  1.700
 BTK  H2    N    H     106.94  3.000
 BTK  H2    N    CA    107.93  3.000
 BTK  H     N    CA    114.00  3.000
 BTK  HA    CA   CB    109.00  3.000
 BTK  HA    CA   N     110.00  3.000
 BTK  CB    CA   N     110.50  1.700
 BTK  HA    CA   C     109.00  3.000
 BTK  CB    CA   C     110.10  1.900
 BTK  N     CA   C     111.00  2.800
 BTK  HB3   CB   HB2   106.77  3.000
 BTK  HB3   CB   CG    108.99  3.000
 BTK  HB2   CB   CG    110.05  3.000
 BTK  HB3   CB   CA    109.10  3.000
 BTK  HB2   CB   CA    108.62  3.000
 BTK  CG    CB   CA    113.11  3.000
 BTK  HD3   CD   HD2   106.35  3.000
 BTK  HD3   CD   CG    109.76  3.000
 BTK  HD2   CD   CG    109.27  3.000
 BTK  HD3   CD   CE    107.52  3.000
 BTK  HD2   CD   CE    108.95  3.000
 BTK  CG    CD   CE    114.66  3.000
 BTK  HE3   CE   HE2   106.48  3.000
 BTK  HE3   CE   NZ    108.89  3.000
 BTK  HE2   CE   NZ    107.15  3.000
 BTK  HE3   CE   CD    109.61  3.000
 BTK  HE2   CE   CD    110.36  3.000
 BTK  NZ    CE   CD    114.05  3.000
 BTK  HG3   CG   HG2   105.86  3.000
 BTK  HG3   CG   CD    109.12  3.000
 BTK  HG2   CG   CD    108.23  3.000
 BTK  HG3   CG   CB    110.05  3.000
 BTK  HG2   CG   CB    108.98  3.000
 BTK  CD    CG   CB    114.25  3.000
 BTK  HNZ   NZ   CAN   118.21  3.000
 BTK  HNZ   NZ   CE    117.35  3.000
 BTK  CAN   NZ   CE    123.88  3.000
 BTK  HAAB  CAA  HAAA  107.74  3.000
 BTK  HAAB  CAA  HAA   107.62  3.000
 BTK  HAAA  CAA  HAA   107.30  3.000
 BTK  HAAB  CAA  CAF   111.20  3.000
 BTK  HAAA  CAA  CAF   111.88  3.000
 BTK  HAA   CAA  CAF   110.90  3.000
 BTK  HAFA  CAF  HAF   105.93  3.000
 BTK  HAFA  CAF  CAJ   107.99  3.000
 BTK  HAF   CAF  CAJ   110.06  3.000
 BTK  HAFA  CAF  CAA   109.38  3.000
 BTK  HAF   CAF  CAA   109.86  3.000
 BTK  CAJ   CAF  CAA   113.33  3.000
 BTK  HAJA  CAJ  HAJ   107.13  3.000
 BTK  HAJA  CAJ  CAN   108.06  3.000
 BTK  HAJ   CAJ  CAN   109.11  3.000
 BTK  HAJA  CAJ  CAF   109.71  3.000
 BTK  HAJ   CAJ  CAF   109.43  3.000
 BTK  CAN   CAJ  CAF   113.22  3.000
 BTK  CAJ   CAN  OAD   122.67  3.000
 BTK  CAJ   CAN  NZ    114.58  3.000
 BTK  OAD   CAN  NZ    122.73  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
 BTK  CONST_01  OAD  CAN  NZ   CE      0.00   0.0  0
 BTK  CONST_02  CAJ  CAN  NZ   CE    180.00   0.0  0
 BTK  CONST_03  HNZ  NZ   CAN  OAD   180.00   0.0  0
 BTK  Var_01    CD   CG   CB   CA   -173.70  30.0  3
 BTK  Var_02    CE   CD   CG   CB    -60.26  30.0  1
 BTK  Var_03    CAN  NZ   CE   CD    -81.70  30.0  3
 BTK  Var_04    NZ   CE   CD   CG    -55.62  30.0  3
 BTK  Var_05    CAF  CAJ  CAN  NZ     64.41  30.0  1
 BTK  Var_06    CAN  CAJ  CAF  CAA    57.83  30.0  3
 BTK  Var_07    HAA  CAA  CAF  CAJ   176.98  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
 BTK  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
 BTK  plan-1  CE   0.020
 BTK  plan-1  NZ   0.020
 BTK  plan-1  OAD  0.020
 BTK  plan-1  CAJ  0.020
 BTK  plan-1  CAN  0.020
 BTK  plan-1  HNZ  0.020
 BTK  plan-2  C    0.020
 BTK  plan-2  O    0.020
 BTK  plan-2  CA   0.020
 BTK  plan-2  OXT  0.020

