# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 00:29:59 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: N~2~,N~6~-diacetyl-L-lysine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCC[C@H](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
 DLS  DLS  N~2~,N~6~-diacetyl-L-lysine  L-peptide  33  16  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DLS
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
 DLS  C2    C  CH3    0  -0.778   0.8591  -16.0887  26.8960
 DLS  O1    O  O      0  -0.513  -0.5423  -14.6464  25.6045
 DLS  C1    C  C      0   0.514   0.1148  -14.8016  26.6274
 DLS  N     N  NH1    0  -0.611   0.2128  -13.8698  27.5866
 DLS  CA    C  CH1    0  -0.186  -0.2932  -12.5242  27.4433
 DLS  C     C  C      0   0.408   0.6115  -11.6180  26.5571
 DLS  O     O  O      0  -0.591   1.7116  -12.0700  26.1988
 DLS  CB    C  CH2    0  -0.459  -0.4974  -11.9000  28.8233
 DLS  CG    C  CH2    0  -0.425  -1.5253  -12.6263  29.6844
 DLS  CD    C  CH2    0  -0.449  -1.7198  -12.0073  31.0654
 DLS  CE    C  CH2    0  -0.257  -2.3584  -10.6243  31.0227
 DLS  NZ    N  NH1    0  -0.607  -2.5316  -10.0915  32.3578
 DLS  CH3   C  CH3    0  -0.805  -4.7428   -9.1672  31.9172
 DLS  OH    O  O      0  -0.499  -3.5564   -8.9289  33.9799
 DLS  CH    C  C      0   0.488  -3.5669   -9.3780  32.8405
 DLS  OXT   O  OC    -1  -0.610   0.1287  -10.4965  26.3010
 DLS  H21   H  HCH3   0   0.243   1.3049  -16.1380  27.8880
 DLS  H22   H  HCH3   0   0.256   0.1826  -16.9346  26.7775
 DLS  H23   H  HCH3   0   0.259   1.6543  -16.2052  26.1589
 DLS  H     H  HNH1   0   0.386   0.8681  -14.0375  28.3335
 DLS  HCA   H  HCH1   0   0.228  -1.2707  -12.5868  26.9559
 DLS  HB2   H  HCH2   0   0.216   0.4620  -11.8633  29.3544
 DLS  HB3   H  HCH2   0   0.237  -0.7996  -10.8644  28.6681
 DLS  HG2   H  HCH2   0   0.215  -2.4856  -12.6525  29.1576
 DLS  HG3   H  HCH2   0   0.229  -1.2250  -13.6687  29.8153
 DLS  HD2   H  HCH2   0   0.234  -2.3533  -12.6605  31.6709
 DLS  HD3   H  HCH2   0   0.223  -0.7538  -11.9482  31.5786
 DLS  HE2   H  HCH2   0   0.234  -1.7529   -9.9388  30.4222
 DLS  HE3   H  HCH2   0   0.246  -3.3287  -10.6966  30.5321
 DLS  HZ    H  HNH1   0   0.383  -1.7387  -10.1758  32.9785
 DLS  HH31  H  HCH3   0   0.264  -5.4913   -8.5603  32.4196
 DLS  HH32  H  HCH3   0   0.263  -4.4461   -8.6631  30.9967
 DLS  HH33  H  HCH3   0   0.264  -5.2014  -10.1156  31.6332

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
 DLS  C2   C1    single  1.511  0.020  1.511
 DLS  C2   H21   single  0.970  0.020  1.090
 DLS  C2   H22   single  0.970  0.020  1.090
 DLS  C2   H23   single  0.970  0.020  1.090
 DLS  O1   C1    double  1.226  0.020  1.226
 DLS  C1   N     single  1.341  0.020  1.341
 DLS  N    CA    single  1.458  0.019  1.458
 DLS  N    H     single  0.860  0.020  0.860
 DLS  CA   C     single  1.525  0.021  1.525
 DLS  CA   CB    single  1.530  0.020  1.530
 DLS  CA   HCA   single  0.970  0.020  1.090
 DLS  C    O     deloc   1.231  0.020  1.231
 DLS  C    OXT   deloc   1.248  0.020  1.248
 DLS  CB   CG    single  1.525  0.020  1.525
 DLS  CB   HB2   single  0.970  0.020  1.090
 DLS  CB   HB3   single  0.970  0.020  1.090
 DLS  CG   CD    single  1.526  0.020  1.526
 DLS  CG   HG2   single  0.970  0.020  1.090
 DLS  CG   HG3   single  0.970  0.020  1.090
 DLS  CD   CE    single  1.524  0.020  1.524
 DLS  CD   HD2   single  0.970  0.020  1.090
 DLS  CD   HD3   single  0.970  0.020  1.090
 DLS  CE   NZ    single  1.448  0.020  1.448
 DLS  CE   HE2   single  0.970  0.020  1.090
 DLS  CE   HE3   single  0.970  0.020  1.090
 DLS  NZ   CH    single  1.347  0.020  1.347
 DLS  NZ   HZ    single  0.860  0.020  1.020
 DLS  CH3  CH    single  1.510  0.020  1.510
 DLS  CH3  HH31  single  0.970  0.020  1.090
 DLS  CH3  HH32  single  0.970  0.020  1.090
 DLS  CH3  HH33  single  0.970  0.020  1.090
 DLS  OH   CH    double  1.225  0.020  1.225

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
 DLS  H23   C2   H22   107.23  3.000
 DLS  H23   C2   H21   108.20  3.000
 DLS  H22   C2   H21   108.55  3.000
 DLS  H23   C2   C1    109.28  3.000
 DLS  H22   C2   C1    109.65  3.000
 DLS  H21   C2   C1    113.72  3.000
 DLS  N     C1   O1    123.24  3.000
 DLS  N     C1   C2    115.40  3.000
 DLS  O1    C1   C2    121.36  3.000
 DLS  H     N    CA    114.00  3.000
 DLS  H     N    C1    117.52  3.000
 DLS  CA    N    C1    123.42  3.000
 DLS  HCA   CA   CB    107.83  3.000
 DLS  HCA   CA   C     107.39  3.000
 DLS  CB    CA   C     110.10  1.900
 DLS  HCA   CA   N     107.68  3.000
 DLS  CB    CA   N     110.50  1.700
 DLS  C     CA   N     111.00  2.800
 DLS  OXT   C    O     127.64  3.000
 DLS  OXT   C    CA    114.52  3.000
 DLS  O     C    CA    120.80  1.700
 DLS  HB3   CB   HB2   106.23  3.000
 DLS  HB3   CB   CG    110.24  3.000
 DLS  HB2   CB   CG    109.38  3.000
 DLS  HB3   CB   CA    107.25  3.000
 DLS  HB2   CB   CA    109.51  3.000
 DLS  CG    CB   CA    113.92  3.000
 DLS  HG3   CG   HG2   106.01  3.000
 DLS  HG3   CG   CD    108.28  3.000
 DLS  HG2   CG   CD    109.46  3.000
 DLS  HG3   CG   CB    109.67  3.000
 DLS  HG2   CG   CB    109.31  3.000
 DLS  CD    CG   CB    113.81  3.000
 DLS  HD3   CD   HD2   106.49  3.000
 DLS  HD3   CD   CE    109.49  3.000
 DLS  HD2   CD   CE    108.36  3.000
 DLS  HD3   CD   CG    109.48  3.000
 DLS  HD2   CD   CG    109.44  3.000
 DLS  CE    CD   CG    113.34  3.000
 DLS  HE3   CE   HE2   106.69  3.000
 DLS  HE3   CE   NZ    109.45  3.000
 DLS  HE2   CE   NZ    109.98  3.000
 DLS  HE3   CE   CD    109.00  3.000
 DLS  HE2   CE   CD    110.62  3.000
 DLS  NZ    CE   CD    110.99  3.000
 DLS  HZ    NZ   CH    115.30  3.000
 DLS  HZ    NZ   CE    116.22  3.000
 DLS  CH    NZ   CE    128.12  3.000
 DLS  HH33  CH3  HH32  107.25  3.000
 DLS  HH33  CH3  HH31  108.44  3.000
 DLS  HH32  CH3  HH31  108.63  3.000
 DLS  HH33  CH3  CH    111.42  3.000
 DLS  HH32  CH3  CH    111.64  3.000
 DLS  HH31  CH3  CH    109.37  3.000
 DLS  OH    CH   CH3   121.63  3.000
 DLS  OH    CH   NZ    121.40  3.000
 DLS  CH3   CH   NZ    116.97  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
 DLS  CONST_01  CA    N    C1  C2    180.00   0.0  0
 DLS  CONST_02  CA    N    C1  O1      0.00   0.0  0
 DLS  CONST_03  CH3   CH   NZ  CE      0.00   0.0  0
 DLS  CONST_04  OH    CH   NZ  CE    180.00   0.0  0
 DLS  CONST_05  H     N    C1  C2      0.00   0.0  0
 DLS  CONST_06  HZ    NZ   CH  CH3   180.00   0.0  0
 DLS  Var_01    CD    CG   CB  CA    179.57  30.0  3
 DLS  Var_02    CE    CD   CG  CB     67.19  30.0  3
 DLS  Var_03    NZ    CE   CD  CG    179.41  30.0  3
 DLS  Var_04    CH    NZ   CE  CD   -141.11  30.0  3
 DLS  Var_05    H21   C2   C1  O1   -173.26  30.0  3
 DLS  Var_06    HH31  CH3  CH  NZ   -178.66  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
 DLS  chir_01  CA  N  C  CB  positiv

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
 DLS  plan-1  C2   0.020
 DLS  plan-1  O1   0.020
 DLS  plan-1  C1   0.020
 DLS  plan-1  N    0.020
 DLS  plan-1  CA   0.020
 DLS  plan-1  H    0.020
 DLS  plan-2  CE   0.020
 DLS  plan-2  NZ   0.020
 DLS  plan-2  CH3  0.020
 DLS  plan-2  OH   0.020
 DLS  plan-2  CH   0.020
 DLS  plan-2  HZ   0.020
 DLS  plan-3  CA   0.020
 DLS  plan-3  C    0.020
 DLS  plan-3  O    0.020
 DLS  plan-3  OXT  0.020

