# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:03:05 2012
#
#   Inital geometry file: a 89 line input string
#   Ligand name: N~6~-[N-(oxoacetyl)glycyl]-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCNC(=O)CNC(=O)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
CLH        CLH 'N~6~-[N-(oxoacetyl)glycyl]-L-lysine' L-peptide 35 18 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CLH
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CLH         N      N   NH2   .         -0.0388   -1.9775   -2.5423
CLH         CA     C   CH1   .          0.0171   -0.5385   -2.6343
CLH         CB     C   CH2   .          1.1438    0.0870   -1.7966
CLH         CG     C   CH2   .          0.9705   -0.2081   -0.3228
CLH         CD     C   CH2   .          1.9933    0.5466    0.4981
CLH         CE     C   CH2   .          2.0096    0.1025    1.9611
CLH         NZ     N   NH1   .          0.7951    0.3493    2.6917
CLH         CH     C   C     .          0.5907    1.4659    3.4761
CLH         OI     O   O     .          1.4522    2.3573    3.6120
CLH         CI     C   CH2   .         -0.7704    1.5726    4.1908
CLH         NJ     N   NH1   .         -1.1719    2.9279    4.4358
CLH         CK     C   C     .         -2.0694    3.6090    3.6410
CLH         OL     O   O     .         -2.6099    3.1042    2.6369
CLH         C      C   C     .          0.1620   -0.0253   -4.0651
CLH         O      O   O     .          0.7039   -0.5783   -5.0274
CLH         CL     C   C1    .         -2.4074    5.0466    4.0173
CLH         OM     O   O     .         -1.7682    5.6906    4.8418
CLH         OXT    O   OH1   .         -0.3840    1.2011   -4.2829
CLH        H       H   HNH2  .         -0.6708   -2.3516   -3.2240
CLH        H2      H   HNH2  .          0.8663   -2.3840   -2.6750
CLH        HA      H   HCH1  .         -0.9738   -0.1380   -2.2553
CLH        HB2     H   HCH2  .          2.1389   -0.2918   -2.1471
CLH        HB3     H   HCH2  .          1.1209    1.1966   -1.9681
CLH        HG2     H   HCH2  .          1.0762   -1.3099   -0.1392
CLH        HG3     H   HCH2  .         -0.0662    0.0832   -0.0076
CLH        HD2     H   HCH2  .          1.7980    1.6484    0.4305
CLH        HD3     H   HCH2  .          3.0191    0.3630    0.0823
CLH        HE2     H   HCH2  .          2.2018   -1.0095    1.9957
CLH        HE3     H   HCH2  .          2.8628    0.6233    2.4855
CLH        HZ      H   HNH1  .          0.0747   -0.3301    2.6185
CLH        HI1     H   HCH2  .         -1.5795    1.0409    3.6120
CLH        HI2     H   HCH2  .         -0.6428    1.0567    5.1880
CLH        HNJ     H   HNH1  .         -0.7737    3.3898    5.2270
CLH        HL      H   H     .         -3.2644    5.4528    3.4386
CLH        HXT     H   HOH1  .         -0.2527    1.4585   -5.2110
#
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
CLH   N       CA    single        1.443 0.020
CLH   N      H      single        1.002 0.020
CLH   N      H2     single        1.001 0.020
CLH   CA      CB    single        1.537 0.020
CLH   CA      C     single        1.527 0.020
CLH   CA     HA     single        1.134 0.020
CLH   CB      CG    single        1.513 0.020
CLH   CB     HB2    single        1.121 0.020
CLH   CB     HB3    single        1.123 0.020
CLH   CG      CD    single        1.513 0.020
CLH   CG     HG2    single        1.122 0.020
CLH   CG     HG3    single        1.122 0.020
CLH   CD      CE    single        1.529 0.020
CLH   CD     HD2    single        1.121 0.020
CLH   CD     HD3    single        1.122 0.020
CLH   CE      NZ    single        1.439 0.020
CLH   CE     HE2    single        1.129 0.020
CLH   CE     HE3    single        1.129 0.020
CLH   NZ      CH    single        1.380 0.020
CLH   NZ     HZ     single        0.993 0.020
CLH   CH      OI    double        1.247 0.020
CLH   CH      CI    single        1.541 0.020
CLH   CI      NJ    single        1.435 0.020
CLH   CI     HI1    single        1.128 0.020
CLH   CI     HI2    single        1.130 0.020
CLH   NJ      CK    single        1.379 0.020
CLH   NJ     HNJ    single        0.999 0.020
CLH   CK      OL    double        1.247 0.020
CLH   CK      CL    single        1.524 0.020
CLH   C       O     double        1.235 0.020
CLH   C       OXT   single        1.360 0.020
CLH   CL      OM    double        1.226 0.020
CLH   CL     HL     single        1.111 0.020
CLH   OXT    HXT    single        0.972 0.020
#
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
CLH  H2       N      H            109.18 3.000
CLH  H2       N       CA          111.19 3.000
CLH  H        N       CA          110.69 3.000
CLH  HA       CA      C           106.10 3.000
CLH  HA       CA      CB          108.34 3.000
CLH   C       CA      CB          107.72 3.000
CLH  HA       CA      N           107.28 3.000
CLH   C       CA      N           113.49 3.000
CLH   CB      CA      N           113.55 3.000
CLH  HB3      CB     HB2          107.72 3.000
CLH  HB3      CB      CG          109.83 3.000
CLH  HB2      CB      CG          109.89 3.000
CLH  HB3      CB      CA          107.69 3.000
CLH  HB2      CB      CA          110.04 3.000
CLH   CG      CB      CA          111.57 3.000
CLH  HG3      CG     HG2          107.22 3.000
CLH  HG3      CG      CD          110.04 3.000
CLH  HG2      CG      CD          109.72 3.000
CLH  HG3      CG      CB          109.19 3.000
CLH  HG2      CG      CB          109.88 3.000
CLH   CD      CG      CB          110.72 3.000
CLH  HD3      CD     HD2          107.32 3.000
CLH  HD3      CD      CE          107.30 3.000
CLH  HD2      CD      CE          110.18 3.000
CLH  HD3      CD      CG          109.60 3.000
CLH  HD2      CD      CG          109.86 3.000
CLH   CE      CD      CG          112.42 3.000
CLH  HE3      CE     HE2          108.15 3.000
CLH  HE3      CE      NZ          108.84 3.000
CLH  HE2      CE      NZ          107.29 3.000
CLH  HE3      CE      CD          108.58 3.000
CLH  HE2      CE      CD          108.50 3.000
CLH   NZ      CE      CD          115.28 3.000
CLH  HZ       NZ      CH          119.22 3.000
CLH  HZ       NZ      CE          117.23 3.000
CLH   CH      NZ      CE          123.55 3.000
CLH   CI      CH      OI          120.68 3.000
CLH   CI      CH      NZ          116.78 3.000
CLH   OI      CH      NZ          122.55 3.000
CLH  HI2      CI     HI1          108.58 3.000
CLH  HI2      CI      NJ          108.19 3.000
CLH  HI1      CI      NJ          109.40 3.000
CLH  HI2      CI      CH          106.13 3.000
CLH  HI1      CI      CH          111.28 3.000
CLH   NJ      CI      CH          113.06 3.000
CLH  HNJ      NJ      CK          119.19 3.000
CLH  HNJ      NJ      CI          117.42 3.000
CLH   CK      NJ      CI          123.40 3.000
CLH   CL      CK      OL          118.98 3.000
CLH   CL      CK      NJ          117.91 3.000
CLH   OL      CK      NJ          123.11 3.000
CLH   OXT     C       O           117.07 3.000
CLH   OXT     C       CA          114.52 3.000
CLH   O       C       CA          128.40 3.000
CLH  HL       CL      OM          124.09 3.000
CLH  HL       CL      CK          112.79 3.000
CLH   OM      CL      CK          123.09 3.000
CLH  HXT      OXT     C           109.72 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
CLH CONST_01       OI      CH      NZ      CE            0.08   0.0 0
CLH CONST_02       CI      CH      NZ      CE         -179.99   0.0 0
CLH CONST_03       OL      CK      NJ      CI           -0.08   0.0 0
CLH CONST_04       CL      CK      NJ      CI          179.99   0.0 0
CLH CONST_05      HZ       NZ      CH      OI         -179.99   0.0 0
CLH CONST_06      HNJ      NJ      CK      OL          179.99   0.0 0
CLH CONST_07       HXT     OXT     C       CA          180.00   0.0 0
CLH Var_01         CD      CG      CB      CA         -173.42  30.0 3
CLH Var_02         CE      CD      CG      CB         -170.41  30.0 3
CLH Var_03         NZ      CE      CD      CG          -63.54  30.0 3
CLH Var_04         CH      NZ      CE      CD          -95.43  30.0 3
CLH Var_05         NJ      CI      CH      NZ         -152.19  30.0 3
CLH Var_06         CK      NJ      CI      CH           99.45  30.0 3
CLH Var_07         OM      CL      CK      NJ           12.43  30.0 2
#
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
CLH chir_01   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
CLH plan-1     CE 0.020
CLH plan-1     NZ 0.020
CLH plan-1     CH 0.020
CLH plan-1     OI 0.020
CLH plan-1     CI 0.020
CLH plan-1     HZ 0.020
CLH plan-2     CI 0.020
CLH plan-2     NJ 0.020
CLH plan-2     CK 0.020
CLH plan-2     OL 0.020
CLH plan-2     CL 0.020
CLH plan-2    HNJ 0.020
CLH plan-3     CA 0.020
CLH plan-3      C 0.020
CLH plan-3      O 0.020
CLH plan-3    OXT 0.020
CLH plan-3    HXT 0.020
